Entering Gaussian System, Link 0=g16 Input=isavuconazole_2113413_M06L_diMethylformamide.com Output=isavuconazole_2113413_M06L_diMethylformamide.log Initial command: /opt/g16/l1.exe "/tmp/Gau-17375.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= 17377. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2016, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 16 program. It is based on the Gaussian(R) 09 system (copyright 2009, Gaussian, Inc.), the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 16, Revision A.03, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, G. A. Petersson, H. Nakatsuji, X. Li, M. Caricato, A. V. Marenich, J. Bloino, B. G. Janesko, R. Gomperts, B. Mennucci, H. P. Hratchian, J. V. Ortiz, A. F. Izmaylov, J. L. Sonnenberg, D. Williams-Young, F. Ding, F. Lipparini, F. Egidi, J. Goings, B. Peng, A. Petrone, T. Henderson, D. Ranasinghe, V. G. Zakrzewski, J. Gao, N. Rega, G. Zheng, W. Liang, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, K. Throssell, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. J. Bearpark, J. J. Heyd, E. N. Brothers, K. N. Kudin, V. N. Staroverov, T. A. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. P. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, J. M. Millam, M. Klene, C. Adamo, R. Cammi, J. W. Ochterski, R. L. Martin, K. Morokuma, O. Farkas, J. B. Foresman, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2016. ****************************************** Gaussian 16: ES64L-G16RevA.03 25-Dec-2016 24-Feb-2023 ****************************************** %mem=3000mb %nproc=4 Will use up to 4 processors via shared memory. ---------------------------------------------------------------------- # m06l/6-31g(d,p) nosymm opt=vtight freq int=ultrafine scrf(cpcm, solv ent=n,n-diMethylformamide) ---------------------------------------------------------------------- 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=148,74=-53,75=-5/1,2,3; 4//1; 5/5=2,38=5,53=148/2; 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=148,74=-53,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5,53=148/2; 7/30=1/1,2,3,16; 1/7=1,18=20,19=15,26=6/3(-5); 2/9=110,15=1/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; -------------- gaussian input -------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 S 2.23183 5.34813 7.7875 F 0.05483 7.35935 1.08171 F 2.84729 10.17564 4.82798 O 2.57321 5.93644 5.06329 H 1.61509 5.77901 5.08022 N 4.89417 6.19062 1.61023 N 4.76736 8.22552 2.62736 N 4.64022 7.2185 3.53642 N 1.79222 7.72393 8.79809 N 0.02002 9.12321 16.06382 C 4.92088 7.5466 1.50107 C 4.70376 6.02335 2.90378 C 4.29684 7.51762 4.9023 C 2.78103 7.33984 5.16616 C 1.9856 8.10364 4.05888 C 1.30612 7.38585 3.07284 C 0.71154 8.06528 2.0173 C 0.73094 9.46183 1.94351 C 1.43263 10.12295 2.9166 C 2.06765 9.492 3.94669 C 2.39383 7.85465 6.49352 C 2.11843 7.13214 7.6403 C 1.84666 5.50205 9.43692 C 1.64967 6.8356 9.80029 C 1.30287 7.30421 11.14505 C 1.17254 6.41859 12.22455 C 0.84337 6.88067 13.48753 C 0.63622 8.25228 13.69956 C 0.76575 9.14604 12.62525 C 1.09507 8.67393 11.36623 C 0.29761 8.73191 14.99843 H 5.0679 8.05679 0.55692 H 4.60882 5.08179 3.43021 H 1.29282 6.30061 3.06747 H 0.15841 9.96389 1.16359 H 2.32434 8.93288 6.60835 H 1.77245 4.62282 10.06624 H 1.33238 5.35161 12.08168 H 0.74454 6.18846 14.31992 H 0.60559 10.20863 12.79067 H 1.19802 9.35794 10.528 H 4.59726 8.54765 5.09945 H 4.83723 6.84158 5.57515 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,22) 1.7937 estimate D2E/DX2 ! ! R2 R(1,23) 1.7008 estimate D2E/DX2 ! ! R3 R(2,17) 1.3435 estimate D2E/DX2 ! ! R4 R(3,20) 1.3608 estimate D2E/DX2 ! ! R5 R(4,5) 0.9711 estimate D2E/DX2 ! ! R6 R(4,14) 1.4224 estimate D2E/DX2 ! ! R7 R(6,11) 1.3606 estimate D2E/DX2 ! ! R8 R(6,12) 1.3181 estimate D2E/DX2 ! ! R9 R(7,8) 1.3626 estimate D2E/DX2 ! ! R10 R(7,11) 1.324 estimate D2E/DX2 ! ! R11 R(8,12) 1.3538 estimate D2E/DX2 ! ! R12 R(8,13) 1.4398 estimate D2E/DX2 ! ! R13 R(9,22) 1.3406 estimate D2E/DX2 ! ! R14 R(9,24) 1.3468 estimate D2E/DX2 ! ! R15 R(10,31) 1.1684 estimate D2E/DX2 ! ! R16 R(11,32) 1.0832 estimate D2E/DX2 ! ! R17 R(12,33) 1.0829 estimate D2E/DX2 ! ! R18 R(13,14) 1.5488 estimate D2E/DX2 ! ! R19 R(13,42) 1.0909 estimate D2E/DX2 ! ! R20 R(13,43) 1.0963 estimate D2E/DX2 ! ! R21 R(14,15) 1.5627 estimate D2E/DX2 ! ! R22 R(14,21) 1.4754 estimate D2E/DX2 ! ! R23 R(15,16) 1.3961 estimate D2E/DX2 ! ! R24 R(15,20) 1.3953 estimate D2E/DX2 ! ! R25 R(16,17) 1.389 estimate D2E/DX2 ! ! R26 R(16,34) 1.0853 estimate D2E/DX2 ! ! R27 R(17,18) 1.3986 estimate D2E/DX2 ! ! R28 R(18,19) 1.3698 estimate D2E/DX2 ! ! R29 R(18,35) 1.09 estimate D2E/DX2 ! ! R30 R(19,20) 1.3647 estimate D2E/DX2 ! ! R31 R(21,22) 1.3831 estimate D2E/DX2 ! ! R32 R(21,36) 1.0866 estimate D2E/DX2 ! ! R33 R(23,24) 1.3961 estimate D2E/DX2 ! ! R34 R(23,37) 1.0838 estimate D2E/DX2 ! ! R35 R(24,25) 1.4657 estimate D2E/DX2 ! ! R36 R(25,26) 1.4024 estimate D2E/DX2 ! ! R37 R(25,30) 1.4029 estimate D2E/DX2 ! ! R38 R(26,27) 1.3846 estimate D2E/DX2 ! ! R39 R(26,38) 1.0883 estimate D2E/DX2 ! ! R40 R(27,28) 1.4033 estimate D2E/DX2 ! ! R41 R(27,39) 1.0871 estimate D2E/DX2 ! ! R42 R(28,29) 1.4035 estimate D2E/DX2 ! ! R43 R(28,31) 1.4254 estimate D2E/DX2 ! ! R44 R(29,30) 1.3844 estimate D2E/DX2 ! ! R45 R(29,40) 1.0873 estimate D2E/DX2 ! ! R46 R(30,41) 1.0868 estimate D2E/DX2 ! ! A1 A(22,1,23) 88.5823 estimate D2E/DX2 ! ! A2 A(5,4,14) 107.6273 estimate D2E/DX2 ! ! A3 A(11,6,12) 102.0067 estimate D2E/DX2 ! ! A4 A(8,7,11) 101.5007 estimate D2E/DX2 ! ! A5 A(7,8,12) 109.652 estimate D2E/DX2 ! ! A6 A(7,8,13) 120.1074 estimate D2E/DX2 ! ! A7 A(12,8,13) 129.6382 estimate D2E/DX2 ! ! A8 A(22,9,24) 112.1646 estimate D2E/DX2 ! ! A9 A(6,11,7) 116.1356 estimate D2E/DX2 ! ! A10 A(6,11,32) 122.8187 estimate D2E/DX2 ! ! A11 A(7,11,32) 121.043 estimate D2E/DX2 ! ! A12 A(6,12,8) 110.6927 estimate D2E/DX2 ! ! A13 A(6,12,33) 126.874 estimate D2E/DX2 ! ! A14 A(8,12,33) 122.433 estimate D2E/DX2 ! ! A15 A(8,13,14) 111.7882 estimate D2E/DX2 ! ! A16 A(8,13,42) 107.5734 estimate D2E/DX2 ! ! A17 A(8,13,43) 109.6691 estimate D2E/DX2 ! ! A18 A(14,13,42) 110.3102 estimate D2E/DX2 ! ! A19 A(14,13,43) 107.8831 estimate D2E/DX2 ! ! A20 A(42,13,43) 109.6085 estimate D2E/DX2 ! ! A21 A(4,14,13) 104.1175 estimate D2E/DX2 ! ! A22 A(4,14,15) 110.8922 estimate D2E/DX2 ! ! A23 A(4,14,21) 111.7759 estimate D2E/DX2 ! ! A24 A(13,14,15) 108.7435 estimate D2E/DX2 ! ! A25 A(13,14,21) 111.7192 estimate D2E/DX2 ! ! A26 A(15,14,21) 109.4709 estimate D2E/DX2 ! ! A27 A(14,15,16) 119.7924 estimate D2E/DX2 ! ! A28 A(14,15,20) 120.8886 estimate D2E/DX2 ! ! A29 A(16,15,20) 118.9075 estimate D2E/DX2 ! ! A30 A(15,16,17) 119.5744 estimate D2E/DX2 ! ! A31 A(15,16,34) 121.5699 estimate D2E/DX2 ! ! A32 A(17,16,34) 118.6926 estimate D2E/DX2 ! ! A33 A(2,17,16) 118.7788 estimate D2E/DX2 ! ! A34 A(2,17,18) 119.6502 estimate D2E/DX2 ! ! A35 A(16,17,18) 121.5056 estimate D2E/DX2 ! ! A36 A(17,18,19) 116.8435 estimate D2E/DX2 ! ! A37 A(17,18,35) 119.3653 estimate D2E/DX2 ! ! A38 A(19,18,35) 123.7139 estimate D2E/DX2 ! ! A39 A(18,19,20) 123.4643 estimate D2E/DX2 ! ! A40 A(3,20,15) 118.7816 estimate D2E/DX2 ! ! A41 A(3,20,19) 121.5438 estimate D2E/DX2 ! ! A42 A(15,20,19) 119.5622 estimate D2E/DX2 ! ! A43 A(14,21,22) 128.0191 estimate D2E/DX2 ! ! A44 A(14,21,36) 117.2658 estimate D2E/DX2 ! ! A45 A(22,21,36) 114.7092 estimate D2E/DX2 ! ! A46 A(1,22,9) 112.5556 estimate D2E/DX2 ! ! A47 A(1,22,21) 125.1013 estimate D2E/DX2 ! ! A48 A(9,22,21) 122.2725 estimate D2E/DX2 ! ! A49 A(1,23,24) 111.7649 estimate D2E/DX2 ! ! A50 A(1,23,37) 120.3461 estimate D2E/DX2 ! ! A51 A(24,23,37) 127.8869 estimate D2E/DX2 ! ! A52 A(9,24,23) 114.9238 estimate D2E/DX2 ! ! A53 A(9,24,25) 119.7956 estimate D2E/DX2 ! ! A54 A(23,24,25) 125.279 estimate D2E/DX2 ! ! A55 A(24,25,26) 121.7589 estimate D2E/DX2 ! ! A56 A(24,25,30) 119.4616 estimate D2E/DX2 ! ! A57 A(26,25,30) 118.7795 estimate D2E/DX2 ! ! A58 A(25,26,27) 120.8979 estimate D2E/DX2 ! ! A59 A(25,26,38) 120.2941 estimate D2E/DX2 ! ! A60 A(27,26,38) 118.8078 estimate D2E/DX2 ! ! A61 A(26,27,28) 119.9429 estimate D2E/DX2 ! ! A62 A(26,27,39) 120.5018 estimate D2E/DX2 ! ! A63 A(28,27,39) 119.5553 estimate D2E/DX2 ! ! A64 A(27,28,29) 119.5492 estimate D2E/DX2 ! ! A65 A(27,28,31) 120.1091 estimate D2E/DX2 ! ! A66 A(29,28,31) 120.3417 estimate D2E/DX2 ! ! A67 A(28,29,30) 120.0618 estimate D2E/DX2 ! ! A68 A(28,29,40) 119.4931 estimate D2E/DX2 ! ! A69 A(30,29,40) 120.445 estimate D2E/DX2 ! ! A70 A(25,30,29) 120.7687 estimate D2E/DX2 ! ! A71 A(25,30,41) 118.611 estimate D2E/DX2 ! ! A72 A(29,30,41) 120.6203 estimate D2E/DX2 ! ! A73 L(10,31,28,39,-1) 179.9026 estimate D2E/DX2 ! ! A74 L(10,31,28,39,-2) 179.9947 estimate D2E/DX2 ! ! D1 D(23,1,22,9) -0.724 estimate D2E/DX2 ! ! D2 D(23,1,22,21) 176.2663 estimate D2E/DX2 ! ! D3 D(22,1,23,24) 0.2282 estimate D2E/DX2 ! ! D4 D(22,1,23,37) 179.741 estimate D2E/DX2 ! ! D5 D(5,4,14,13) -171.1635 estimate D2E/DX2 ! ! D6 D(5,4,14,15) -54.3776 estimate D2E/DX2 ! ! D7 D(5,4,14,21) 68.0808 estimate D2E/DX2 ! ! D8 D(12,6,11,7) 0.2734 estimate D2E/DX2 ! ! D9 D(12,6,11,32) 179.6905 estimate D2E/DX2 ! ! D10 D(11,6,12,8) -0.871 estimate D2E/DX2 ! ! D11 D(11,6,12,33) 179.3108 estimate D2E/DX2 ! ! D12 D(11,7,8,12) -0.9349 estimate D2E/DX2 ! ! D13 D(11,7,8,13) -172.8674 estimate D2E/DX2 ! ! D14 D(8,7,11,6) 0.4123 estimate D2E/DX2 ! ! D15 D(8,7,11,32) -179.0159 estimate D2E/DX2 ! ! D16 D(7,8,12,6) 1.2052 estimate D2E/DX2 ! ! D17 D(7,8,12,33) -178.9671 estimate D2E/DX2 ! ! D18 D(13,8,12,6) 172.1346 estimate D2E/DX2 ! ! D19 D(13,8,12,33) -8.0377 estimate D2E/DX2 ! ! D20 D(7,8,13,14) 97.4112 estimate D2E/DX2 ! ! D21 D(7,8,13,42) -23.8341 estimate D2E/DX2 ! ! D22 D(7,8,13,43) -142.9802 estimate D2E/DX2 ! ! D23 D(12,8,13,14) -72.7066 estimate D2E/DX2 ! ! D24 D(12,8,13,42) 166.0481 estimate D2E/DX2 ! ! D25 D(12,8,13,43) 46.902 estimate D2E/DX2 ! ! D26 D(24,9,22,1) 1.0316 estimate D2E/DX2 ! ! D27 D(24,9,22,21) -176.0563 estimate D2E/DX2 ! ! D28 D(22,9,24,23) -0.8771 estimate D2E/DX2 ! ! D29 D(22,9,24,25) 179.5516 estimate D2E/DX2 ! ! D30 D(8,13,14,4) 68.5527 estimate D2E/DX2 ! ! D31 D(8,13,14,15) -49.719 estimate D2E/DX2 ! ! D32 D(8,13,14,21) -170.6537 estimate D2E/DX2 ! ! D33 D(42,13,14,4) -171.8001 estimate D2E/DX2 ! ! D34 D(42,13,14,15) 69.9282 estimate D2E/DX2 ! ! D35 D(42,13,14,21) -51.0065 estimate D2E/DX2 ! ! D36 D(43,13,14,4) -52.1021 estimate D2E/DX2 ! ! D37 D(43,13,14,15) -170.3738 estimate D2E/DX2 ! ! D38 D(43,13,14,21) 68.6915 estimate D2E/DX2 ! ! D39 D(4,14,15,16) -5.8035 estimate D2E/DX2 ! ! D40 D(4,14,15,20) -178.361 estimate D2E/DX2 ! ! D41 D(13,14,15,16) 108.1015 estimate D2E/DX2 ! ! D42 D(13,14,15,20) -64.456 estimate D2E/DX2 ! ! D43 D(21,14,15,16) -129.5915 estimate D2E/DX2 ! ! D44 D(21,14,15,20) 57.851 estimate D2E/DX2 ! ! D45 D(4,14,21,22) 12.9393 estimate D2E/DX2 ! ! D46 D(4,14,21,36) -167.9968 estimate D2E/DX2 ! ! D47 D(13,14,21,22) -103.283 estimate D2E/DX2 ! ! D48 D(13,14,21,36) 75.7809 estimate D2E/DX2 ! ! D49 D(15,14,21,22) 136.2064 estimate D2E/DX2 ! ! D50 D(15,14,21,36) -44.7297 estimate D2E/DX2 ! ! D51 D(14,15,16,17) -173.6797 estimate D2E/DX2 ! ! D52 D(14,15,16,34) 1.618 estimate D2E/DX2 ! ! D53 D(20,15,16,17) -0.9749 estimate D2E/DX2 ! ! D54 D(20,15,16,34) 174.3228 estimate D2E/DX2 ! ! D55 D(14,15,20,3) -0.5101 estimate D2E/DX2 ! ! D56 D(14,15,20,19) 175.6959 estimate D2E/DX2 ! ! D57 D(16,15,20,3) -173.1323 estimate D2E/DX2 ! ! D58 D(16,15,20,19) 3.0737 estimate D2E/DX2 ! ! D59 D(15,16,17,2) -179.6 estimate D2E/DX2 ! ! D60 D(15,16,17,18) -2.5528 estimate D2E/DX2 ! ! D61 D(34,16,17,2) 4.9669 estimate D2E/DX2 ! ! D62 D(34,16,17,18) -177.9859 estimate D2E/DX2 ! ! D63 D(2,17,18,19) -179.1318 estimate D2E/DX2 ! ! D64 D(2,17,18,35) 3.9453 estimate D2E/DX2 ! ! D65 D(16,17,18,19) 3.8463 estimate D2E/DX2 ! ! D66 D(16,17,18,35) -173.0766 estimate D2E/DX2 ! ! D67 D(17,18,19,20) -1.6988 estimate D2E/DX2 ! ! D68 D(35,18,19,20) 175.0771 estimate D2E/DX2 ! ! D69 D(18,19,20,3) 174.3595 estimate D2E/DX2 ! ! D70 D(18,19,20,15) -1.7385 estimate D2E/DX2 ! ! D71 D(14,21,22,1) 2.374 estimate D2E/DX2 ! ! D72 D(14,21,22,9) 179.0865 estimate D2E/DX2 ! ! D73 D(36,21,22,1) -176.71 estimate D2E/DX2 ! ! D74 D(36,21,22,9) 0.0024 estimate D2E/DX2 ! ! D75 D(1,23,24,9) 0.3086 estimate D2E/DX2 ! ! D76 D(1,23,24,25) 179.8528 estimate D2E/DX2 ! ! D77 D(37,23,24,9) -179.1588 estimate D2E/DX2 ! ! D78 D(37,23,24,25) 0.3854 estimate D2E/DX2 ! ! D79 D(9,24,25,26) -178.6047 estimate D2E/DX2 ! ! D80 D(9,24,25,30) 1.3534 estimate D2E/DX2 ! ! D81 D(23,24,25,26) 1.8717 estimate D2E/DX2 ! ! D82 D(23,24,25,30) -178.1702 estimate D2E/DX2 ! ! D83 D(24,25,26,27) -179.9586 estimate D2E/DX2 ! ! D84 D(24,25,26,38) 0.2153 estimate D2E/DX2 ! ! D85 D(30,25,26,27) 0.083 estimate D2E/DX2 ! ! D86 D(30,25,26,38) -179.743 estimate D2E/DX2 ! ! D87 D(24,25,30,29) 179.9651 estimate D2E/DX2 ! ! D88 D(24,25,30,41) -0.0361 estimate D2E/DX2 ! ! D89 D(26,25,30,29) -0.0755 estimate D2E/DX2 ! ! D90 D(26,25,30,41) 179.9232 estimate D2E/DX2 ! ! D91 D(25,26,27,28) -0.0327 estimate D2E/DX2 ! ! D92 D(25,26,27,39) -179.9669 estimate D2E/DX2 ! ! D93 D(38,26,27,28) 179.7959 estimate D2E/DX2 ! ! D94 D(38,26,27,39) -0.1383 estimate D2E/DX2 ! ! D95 D(26,27,28,29) -0.0262 estimate D2E/DX2 ! ! D96 D(26,27,28,31) -179.9809 estimate D2E/DX2 ! ! D97 D(39,27,28,29) 179.9087 estimate D2E/DX2 ! ! D98 D(39,27,28,31) -0.0461 estimate D2E/DX2 ! ! D99 D(27,28,29,30) 0.0335 estimate D2E/DX2 ! ! D100 D(27,28,29,40) -179.9662 estimate D2E/DX2 ! ! D101 D(31,28,29,30) 179.9881 estimate D2E/DX2 ! ! D102 D(31,28,29,40) -0.0116 estimate D2E/DX2 ! ! D103 D(28,29,30,25) 0.018 estimate D2E/DX2 ! ! D104 D(28,29,30,41) -179.9807 estimate D2E/DX2 ! ! D105 D(40,29,30,25) -179.9823 estimate D2E/DX2 ! ! D106 D(40,29,30,41) 0.0189 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=5.00D-06 GrdErr=5.00D-06 EigMax=2.50D+02 EigMin=1.00D-04 Number of steps in this run= 236 maximum allowed number of steps= 258. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.231830 5.348130 7.787497 2 9 0 0.054833 7.359351 1.081706 3 9 0 2.847294 10.175636 4.827985 4 8 0 2.573212 5.936435 5.063291 5 1 0 1.615094 5.779012 5.080216 6 7 0 4.894172 6.190616 1.610231 7 7 0 4.767356 8.225517 2.627358 8 7 0 4.640218 7.218500 3.536415 9 7 0 1.792219 7.723926 8.798087 10 7 0 0.020015 9.123208 16.063820 11 6 0 4.920876 7.546600 1.501071 12 6 0 4.703764 6.023352 2.903776 13 6 0 4.296840 7.517619 4.902296 14 6 0 2.781033 7.339841 5.166162 15 6 0 1.985599 8.103643 4.058884 16 6 0 1.306122 7.385846 3.072836 17 6 0 0.711537 8.065279 2.017305 18 6 0 0.730938 9.461826 1.943514 19 6 0 1.432626 10.122955 2.916595 20 6 0 2.067645 9.492004 3.946685 21 6 0 2.393833 7.854645 6.493515 22 6 0 2.118435 7.132141 7.640301 23 6 0 1.846657 5.502047 9.436923 24 6 0 1.649668 6.835602 9.800287 25 6 0 1.302872 7.304206 11.145048 26 6 0 1.172542 6.418588 12.224551 27 6 0 0.843374 6.880674 13.487530 28 6 0 0.636223 8.252276 13.699557 29 6 0 0.765748 9.146038 12.625248 30 6 0 1.095072 8.673925 11.366229 31 6 0 0.297605 8.731911 14.998429 32 1 0 5.067900 8.056791 0.556916 33 1 0 4.608819 5.081793 3.430210 34 1 0 1.292820 6.300607 3.067473 35 1 0 0.158407 9.963887 1.163586 36 1 0 2.324344 8.932884 6.608352 37 1 0 1.772448 4.622816 10.066241 38 1 0 1.332382 5.351612 12.081681 39 1 0 0.744535 6.188463 14.319922 40 1 0 0.605587 10.208629 12.790672 41 1 0 1.198017 9.357940 10.527998 42 1 0 4.597264 8.547648 5.099452 43 1 0 4.837225 6.841578 5.575150 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.331573 0.000000 3 F 5.695816 5.455631 0.000000 4 O 2.807836 4.921376 4.254564 0.000000 5 H 2.809874 4.573835 4.572990 0.971112 0.000000 6 N 6.779120 5.006444 5.515799 4.168343 4.791927 7 N 6.429252 5.034596 3.511746 3.998491 4.683872 8 N 5.231665 5.202998 3.691529 2.871856 3.688743 9 N 2.618961 7.917952 4.783908 4.213523 4.199599 10 N 9.361670 15.085627 11.633791 11.733967 11.591699 11 C 7.182158 4.887669 4.720162 4.559997 5.182937 12 C 5.515171 5.168887 4.938676 3.034849 3.786354 13 C 4.158766 5.711093 3.028491 2.344559 3.200964 14 C 3.337654 4.910736 2.856657 1.422435 1.950125 15 C 4.642848 3.625661 2.372170 2.459860 2.565990 16 C 5.218932 2.351813 3.638501 2.769155 2.589779 17 C 6.556623 1.343481 4.112783 4.156422 3.927449 18 C 7.302555 2.370703 3.648104 5.055231 4.917698 19 C 6.867559 3.592024 2.378544 4.841094 4.856376 20 C 5.652476 4.099723 1.360843 3.760914 3.908453 21 C 2.825465 5.916411 2.892510 2.399426 2.629087 22 C 1.793661 6.879335 4.207519 2.877067 2.939106 23 C 1.700781 8.744705 6.639730 4.454799 4.371639 24 C 2.569593 8.878709 6.108512 4.909233 4.837008 25 C 3.995290 10.140586 7.108842 6.361787 6.261460 26 C 4.685661 11.238207 8.463415 7.312865 7.186545 27 C 6.063570 12.440072 9.479461 8.651689 8.514232 28 C 6.777350 12.662760 9.343069 9.148778 9.020436 29 C 6.322763 11.702607 8.135737 8.411401 8.305767 30 C 5.016020 10.420250 6.933545 7.028924 6.940094 31 C 8.196874 13.986352 10.584101 10.568824 10.431986 32 H 8.225657 5.088484 5.259527 5.570170 6.129469 33 H 4.970610 5.607275 5.568122 2.746099 3.488699 34 H 4.905872 2.568428 4.531185 2.399024 2.104057 35 H 8.335496 2.607880 4.550030 6.104044 5.913976 36 H 3.774838 6.178228 2.233297 3.380511 3.575632 37 H 2.435115 9.547811 7.708984 5.234150 5.120742 38 H 4.387372 11.254448 8.842074 7.151187 7.020193 39 H 6.752095 13.307781 10.507902 9.438898 9.289655 40 H 7.162463 12.063233 8.272286 9.046303 8.949399 41 H 4.965651 9.722842 5.989899 6.592487 6.531539 42 H 4.801852 6.179645 2.405501 3.304017 4.069282 43 H 3.730007 6.582583 3.953988 2.491393 3.428722 6 7 8 9 10 6 N 0.000000 7 N 2.278476 0.000000 8 N 2.198004 1.362583 0.000000 9 N 7.977370 6.868838 6.004311 0.000000 10 N 15.532667 14.278712 13.487404 7.608520 0.000000 11 C 1.360633 1.324016 2.080635 7.941434 15.445964 12 C 1.318139 2.220356 1.353754 6.790578 14.308507 13 C 3.599366 2.428548 1.439796 4.636041 12.060214 14 C 4.293101 3.342967 2.475352 3.783669 11.382555 15 C 4.256216 3.130861 2.846657 4.758322 12.207437 16 C 4.054860 3.589379 3.370327 5.755787 13.169592 17 C 4.601576 4.104572 4.296425 6.874838 14.103262 18 C 5.305131 4.276537 4.780410 7.150649 14.142246 19 C 5.399276 3.847643 4.371348 6.362122 13.260637 20 C 4.934312 3.260836 3.457640 5.170886 12.294461 21 C 5.732988 4.551739 3.767674 2.385389 9.941579 22 C 6.704695 5.774240 4.817544 1.340558 8.906368 23 C 8.427252 7.894172 6.750273 2.312536 7.769504 24 C 8.832883 7.943724 6.951697 1.346791 6.864456 25 C 10.249403 9.241348 8.308822 2.433896 5.398964 26 C 11.250168 10.406430 9.388735 3.718678 4.835626 27 C 12.568030 11.625385 10.656211 4.858215 3.513424 28 C 12.982002 11.817807 10.972243 5.063585 2.593834 29 C 12.128850 10.808239 10.066469 4.209894 3.518582 30 C 10.760087 9.489711 8.717357 2.825573 4.839934 31 C 14.381601 13.163529 12.350161 6.457100 1.168430 32 H 2.149945 2.098934 3.124589 8.874558 16.342658 33 H 2.150172 3.248493 2.139575 6.612731 14.035607 34 H 3.886565 3.996421 3.502500 5.925806 13.360095 35 H 6.071617 5.138771 5.766637 8.122338 14.924573 36 H 6.253420 4.724086 4.211791 2.557279 9.734065 37 H 9.149167 8.791240 7.589487 3.350446 7.700357 38 H 11.092409 10.461482 9.351397 4.076924 5.639563 39 H 13.369957 12.531909 11.511792 5.826315 3.489819 40 H 12.630861 11.160018 10.529026 4.850008 3.497789 41 H 10.159728 8.743150 8.081348 2.452686 5.664637 42 H 4.221187 2.498789 2.052210 4.714520 11.895371 43 H 4.018405 3.257245 2.082624 4.520832 11.765354 11 12 13 14 15 11 C 0.000000 12 C 2.082067 0.000000 13 C 3.458120 2.528340 0.000000 14 C 4.249067 3.247834 1.548839 0.000000 15 C 3.933008 3.612521 2.529151 1.562745 0.000000 16 C 3.944963 3.664552 3.508373 2.561151 1.396142 17 C 4.272477 4.570905 4.634383 3.837235 2.406813 18 C 4.628113 5.341213 5.024937 4.369344 2.809560 19 C 4.561710 5.244736 4.351380 3.824196 2.385000 20 C 4.231613 4.479769 3.127411 2.574462 1.395302 21 C 5.604046 4.644959 2.503398 1.475403 2.481146 22 C 6.761331 5.508903 3.520044 2.569735 3.713221 23 C 8.752643 7.149603 5.534326 4.742356 5.975861 24 C 8.948928 7.586113 5.609187 4.796807 5.889354 25 C 10.303155 9.006954 6.926857 6.159002 7.163724 26 C 11.415579 9.975098 8.036450 7.297726 8.377266 27 C 12.678513 11.298383 9.275687 8.556315 9.575996 28 C 12.948332 11.749974 9.556759 8.845992 9.735784 29 C 11.982095 10.943772 8.646638 7.934840 8.715344 30 C 10.640911 9.573991 7.305532 6.562246 7.383465 31 C 14.316364 13.154131 10.927044 10.236149 11.086825 32 H 1.083208 3.126535 4.446073 5.195087 4.665464 33 H 3.145510 1.082904 2.863148 3.384245 4.050690 34 H 4.143538 3.426107 3.724491 2.774758 2.171124 35 H 5.351475 6.262296 6.090058 5.457509 3.896394 36 H 5.894750 5.277395 2.967211 2.196876 2.702254 37 H 9.582445 7.864796 6.435741 5.692999 6.946217 38 H 11.386157 9.800581 8.063694 7.340030 8.506800 39 H 13.550251 12.084335 10.152695 9.447980 10.511758 40 H 12.375912 11.491837 9.115556 8.431824 9.087327 41 H 9.931065 9.029867 6.681168 5.943732 6.636489 42 H 3.749022 3.347298 1.090910 2.182188 2.846176 43 H 4.135477 2.797060 1.096257 2.154870 3.467512 16 17 18 19 20 16 C 0.000000 17 C 1.388995 0.000000 18 C 2.432262 1.398630 0.000000 19 C 2.744482 2.358542 1.369797 0.000000 20 C 2.404045 2.756280 2.408400 1.364710 0.000000 21 C 3.619935 4.786538 5.103994 4.343214 3.045273 22 C 4.646069 5.870962 6.309197 5.632824 4.383416 23 C 6.659015 7.931544 8.548442 8.002430 6.790531 24 C 6.758653 7.935175 8.334866 7.631449 6.441726 25 C 8.072625 9.178486 9.468403 8.698829 7.562259 26 C 9.203658 10.349492 10.731078 10.021378 8.875256 27 C 10.437202 11.531987 11.829594 11.072681 9.967227 28 C 10.683008 11.683991 11.818483 10.972965 9.935009 29 C 9.728250 10.662994 10.686458 9.780442 8.782487 30 C 8.395478 9.376563 9.462607 8.579624 7.527602 31 C 12.043619 13.004819 13.082483 12.214499 11.218370 32 H 4.575040 4.594639 4.765083 4.801285 4.748884 33 H 4.042794 5.107475 6.035968 5.980411 5.116080 34 H 1.085334 2.134200 3.401808 3.827879 3.399762 35 H 3.407166 2.153950 1.090020 2.173011 3.407859 36 H 3.991237 4.942833 4.957765 3.980013 2.731846 37 H 7.533891 8.818246 9.512069 9.026874 7.825925 38 H 9.235696 10.442275 10.956187 10.333178 9.157599 39 H 11.324577 12.444995 12.801975 12.082614 10.966679 40 H 10.143727 10.985018 10.873558 9.909023 8.992623 41 H 7.712346 8.622037 8.597809 7.653349 6.639873 42 H 4.035910 4.983090 5.073869 4.154683 2.935924 43 H 4.361937 5.583637 6.075860 5.424633 4.165001 21 22 23 24 25 21 C 0.000000 22 C 1.383103 0.000000 23 C 3.807594 2.441090 0.000000 24 C 3.539346 2.230071 1.396140 0.000000 25 C 4.809359 3.602499 2.541883 1.465687 0.000000 26 C 6.033124 4.734894 3.010872 2.505715 1.402367 27 C 7.229716 5.989917 4.394839 3.774639 2.424405 28 C 7.427943 6.337684 5.215262 4.270637 2.805133 29 C 6.474296 5.543937 4.961094 3.754975 2.423188 30 C 5.108947 4.160157 3.787864 2.477737 1.402937 31 C 8.803257 7.747047 6.615280 5.696029 4.230538 32 H 6.514193 7.728432 9.785584 9.930535 11.262786 33 H 4.688146 5.303848 6.624708 7.239496 8.682576 34 H 3.919825 4.720577 6.443161 6.763457 8.139689 35 H 6.152575 7.335416 9.550199 9.306053 10.392944 36 H 1.086561 2.085664 4.472096 3.878431 4.927231 37 H 4.857490 3.507364 1.083787 2.232091 2.928170 38 H 6.214455 4.849126 2.698491 2.740010 2.165820 39 H 8.170006 6.884437 5.052674 4.654584 3.411224 40 H 6.956526 6.187068 5.910990 4.627075 3.410272 41 H 4.468437 3.760338 4.059444 2.663783 2.146991 42 H 2.697920 3.821540 5.971196 5.806658 6.996313 43 H 2.799976 3.426528 5.064695 5.292668 6.612824 26 27 28 29 30 26 C 0.000000 27 C 1.384554 0.000000 28 C 2.413647 1.403267 0.000000 29 C 2.786579 2.425166 1.403470 0.000000 30 C 2.414387 2.789089 2.415109 1.384368 0.000000 31 C 3.716366 2.451073 1.425405 2.454108 3.719166 32 H 12.409320 13.653961 13.871085 12.858445 11.532799 33 H 9.536008 10.888721 11.458314 10.762714 9.393095 34 H 9.158628 10.445864 10.829651 9.986258 8.633718 35 H 11.659441 12.722224 12.661299 11.506843 10.326435 36 H 6.260194 7.329934 7.321077 6.219139 4.920931 37 H 2.871060 4.203132 5.259750 5.293534 4.308166 38 H 1.088301 2.133910 3.393525 3.874817 3.406751 39 H 2.150983 1.087107 2.157755 3.408756 3.876171 40 H 3.873802 3.408436 2.157389 1.087252 2.150337 41 H 3.393926 3.875751 3.405421 2.151794 1.086787 42 H 8.187103 9.339719 9.473062 8.466179 7.180097 43 H 7.604167 8.863303 9.254430 8.461167 7.134269 31 32 33 34 35 31 C 0.000000 32 H 15.223955 0.000000 33 H 12.873757 4.161392 0.000000 34 H 12.216767 4.861924 3.551469 0.000000 35 H 13.890285 5.301715 6.984167 4.281507 0.000000 36 H 8.633739 6.701829 5.490930 4.531087 5.949767 37 H 6.586828 10.633882 7.231360 7.213028 10.506638 38 H 4.583078 12.413392 9.255041 9.064111 11.910336 39 H 2.670065 14.546562 11.607895 11.266357 13.699874 40 H 2.673900 13.198766 11.398621 10.501691 11.638256 41 H 4.602978 10.774575 8.960893 8.063232 9.441407 42 H 10.794015 4.593155 3.846902 4.483022 6.099199 43 H 10.629191 5.168426 2.783843 4.375374 7.148570 36 37 38 39 40 36 H 0.000000 37 H 5.553222 0.000000 38 H 6.615650 2.187876 0.000000 39 H 8.336423 4.647758 2.460814 0.000000 40 H 6.542380 6.323401 4.962007 4.303446 0.000000 41 H 4.100355 4.792138 4.299145 4.962854 2.488843 42 H 2.755241 6.932019 8.344197 10.267733 8.823106 43 H 3.428650 5.872449 7.539156 9.677175 9.017070 41 42 43 41 H 0.000000 42 H 6.456049 0.000000 43 H 6.641281 1.787329 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3471300 0.0569891 0.0542283 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2810.3492740739 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ 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 2 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 2 forward-backward iterations Restarting incremental Fock formation. Error on total polarization charges = 0.00976 SCF Done: E(RM06L) = -1754.61639149 A.U. after 24 cycles NFock= 24 Conv=0.33D-08 -V/T= 2.0065 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -88.60254 -24.53275 -24.53239 -19.02612 -14.28574 Alpha occ. eigenvalues -- -14.22113 -14.21636 -14.20128 -14.19025 -10.17389 Alpha occ. eigenvalues -- -10.15618 -10.15392 -10.14750 -10.13625 -10.13232 Alpha occ. eigenvalues -- -10.12895 -10.12809 -10.12002 -10.11705 -10.11468 Alpha occ. eigenvalues -- -10.11260 -10.10665 -10.10063 -10.09763 -10.09693 Alpha occ. eigenvalues -- -10.09317 -10.08827 -10.07986 -10.07698 -10.05892 Alpha occ. eigenvalues -- -7.95537 -5.86679 -5.86265 -5.85908 -1.20736 Alpha occ. eigenvalues -- -1.20260 -1.05074 -1.03878 -0.95551 -0.88229 Alpha occ. eigenvalues -- -0.87716 -0.85012 -0.83940 -0.81752 -0.79784 Alpha occ. eigenvalues -- -0.79269 -0.77295 -0.74057 -0.73922 -0.71679 Alpha occ. eigenvalues -- -0.71164 -0.68392 -0.63810 -0.62449 -0.59943 Alpha occ. eigenvalues -- -0.59720 -0.58425 -0.57886 -0.56619 -0.55706 Alpha occ. eigenvalues -- -0.54162 -0.53104 -0.51541 -0.50739 -0.50362 Alpha occ. eigenvalues -- -0.49258 -0.47970 -0.46661 -0.46386 -0.45706 Alpha occ. eigenvalues -- -0.44344 -0.43521 -0.42776 -0.42479 -0.41989 Alpha occ. eigenvalues -- -0.41668 -0.40899 -0.40648 -0.40167 -0.39740 Alpha occ. eigenvalues -- -0.39316 -0.39017 -0.38542 -0.38086 -0.37914 Alpha occ. eigenvalues -- -0.37167 -0.35433 -0.35193 -0.33984 -0.33812 Alpha occ. eigenvalues -- -0.33609 -0.33486 -0.32782 -0.32083 -0.31204 Alpha occ. eigenvalues -- -0.30647 -0.29603 -0.29291 -0.28228 -0.27468 Alpha occ. eigenvalues -- -0.27089 -0.25777 -0.25530 -0.25007 -0.24189 Alpha occ. eigenvalues -- -0.23695 -0.21593 -0.17738 Alpha virt. eigenvalues -- -0.16651 -0.09631 -0.05112 -0.04205 -0.03120 Alpha virt. eigenvalues -- 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-0.000099 -0.000000 3 F 0.000000 0.000000 0.000000 -0.000016 -0.000010 0.013844 4 O 0.000000 0.000000 0.002829 0.009051 -0.000000 0.002622 5 H 0.000000 0.000000 -0.000099 -0.001648 0.000000 0.000024 6 N 0.000000 -0.039689 -0.027768 0.000065 0.000000 -0.000000 7 N 0.000000 -0.046370 0.002754 -0.000051 -0.000002 -0.000005 8 N 0.000000 0.005023 -0.040025 0.000094 -0.000000 -0.000009 9 N -0.000000 -0.000000 -0.000000 0.000000 -0.000000 0.000764 10 N 0.879340 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.404302 0.005887 -0.000028 0.000001 -0.000000 12 C 0.000000 0.006173 0.390102 0.000658 -0.000000 -0.000005 13 C 0.000000 -0.000125 0.002060 -0.000650 0.000001 -0.000518 14 C 0.000000 0.000001 -0.000146 -0.007207 0.000012 -0.025063 15 C -0.000000 -0.000006 0.000079 -0.039536 0.000611 -0.006797 16 C 0.000000 -0.000001 0.000024 0.364069 0.003823 -0.000191 17 C 0.000000 0.000005 -0.000001 -0.019724 -0.041479 0.000001 18 C 0.000000 0.000011 0.000000 0.004884 0.366904 -0.000010 19 C -0.000000 0.000003 0.000000 0.000172 -0.026653 0.000142 20 C 0.000000 0.000001 -0.000004 0.002548 0.001757 -0.000052 21 C -0.000000 -0.000000 0.000027 0.000415 0.000001 0.358793 22 C -0.000000 -0.000000 -0.000000 -0.000011 -0.000000 -0.030501 23 C -0.000000 -0.000000 0.000000 -0.000000 0.000000 0.000048 24 C -0.000007 0.000000 0.000000 -0.000000 0.000000 0.000345 25 C 0.000622 -0.000000 -0.000000 -0.000000 0.000000 -0.000010 26 C 0.004677 0.000000 0.000000 -0.000000 -0.000000 0.000000 27 C -0.039681 0.000000 0.000000 0.000000 -0.000000 -0.000000 28 C 0.269945 0.000000 -0.000000 -0.000000 0.000000 0.000000 29 C -0.039746 -0.000000 -0.000000 -0.000000 0.000000 0.000000 30 C 0.004174 -0.000000 -0.000000 0.000000 -0.000000 -0.000004 31 C 4.649080 0.000000 -0.000000 -0.000000 0.000000 0.000000 32 H 0.000000 0.497754 -0.000095 0.000000 0.000000 0.000000 33 H -0.000000 -0.000095 0.461980 0.000043 0.000000 -0.000001 34 H -0.000000 0.000000 0.000043 0.524237 -0.000138 -0.000023 35 H 0.000000 0.000000 0.000000 -0.000138 0.526729 0.000000 36 H 0.000000 0.000000 -0.000001 -0.000023 0.000000 0.477946 37 H 0.000000 0.000000 -0.000000 -0.000000 0.000000 0.000001 38 H -0.000168 -0.000000 0.000000 0.000000 -0.000000 0.000000 39 H -0.003416 0.000000 0.000000 -0.000000 0.000000 0.000000 40 H -0.003620 -0.000000 0.000000 0.000000 -0.000000 -0.000000 41 H -0.000144 -0.000000 -0.000000 0.000000 -0.000000 0.000065 42 H 0.000000 -0.000019 -0.000100 -0.000004 -0.000000 -0.000001 43 H 0.000000 0.000005 0.000524 -0.000011 -0.000000 0.000102 37 38 39 40 41 42 1 S -0.027319 0.000010 -0.000000 -0.000000 0.000067 -0.000005 2 F 0.000000 0.000000 0.000000 0.000000 0.000000 -0.000000 3 F 0.000000 0.000000 -0.000000 0.000000 0.000000 0.008868 4 O -0.000000 -0.000000 -0.000000 -0.000000 0.000000 0.002716 5 H -0.000000 0.000000 0.000000 0.000000 -0.000000 -0.000187 6 N 0.000000 0.000000 0.000000 0.000000 0.000000 -0.000180 7 N 0.000000 -0.000000 0.000000 0.000000 -0.000000 0.003158 8 N -0.000000 0.000000 -0.000000 -0.000000 0.000000 -0.031559 9 N 0.003457 -0.000009 0.000001 -0.000004 0.013957 0.000002 10 N 0.000000 -0.000000 0.000715 0.000692 -0.000000 0.000000 11 C 0.000000 -0.000000 0.000000 -0.000000 0.000000 -0.000114 12 C -0.000000 0.000000 -0.000000 0.000000 0.000000 0.003523 13 C -0.000000 -0.000000 -0.000000 0.000000 -0.000000 0.383981 14 C -0.000001 -0.000000 -0.000000 -0.000000 0.000000 -0.032031 15 C -0.000000 -0.000000 0.000000 0.000000 0.000000 -0.005404 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000083 17 C 0.000000 -0.000000 0.000000 0.000000 0.000000 0.000011 18 C -0.000000 -0.000000 -0.000000 -0.000000 0.000000 -0.000007 19 C 0.000000 -0.000000 -0.000000 -0.000000 -0.000000 0.000066 20 C 0.000000 0.000000 -0.000000 -0.000000 -0.000000 0.000558 21 C -0.000073 0.000000 0.000000 -0.000000 -0.000020 -0.001364 22 C 0.002730 -0.000001 -0.000000 0.000000 -0.000277 0.000257 23 C 0.362711 0.003623 0.000003 0.000002 0.000497 0.000000 24 C -0.008966 -0.007998 -0.000142 -0.000128 -0.009045 0.000000 25 C -0.003275 -0.034713 0.001400 0.001547 -0.036261 0.000000 26 C 0.001509 0.371277 -0.023816 0.000430 0.003603 0.000000 27 C 0.000077 -0.025616 0.375767 0.003282 0.000458 -0.000000 28 C -0.000000 0.002332 -0.035873 -0.036632 0.002418 0.000000 29 C 0.000001 0.000542 0.003171 0.376206 -0.029860 -0.000000 30 C -0.000169 0.003673 0.000505 -0.024056 0.375684 0.000000 31 C 0.000000 -0.000168 -0.003416 -0.003620 -0.000144 0.000000 32 H 0.000000 -0.000000 0.000000 -0.000000 -0.000000 -0.000019 33 H -0.000000 0.000000 0.000000 0.000000 -0.000000 -0.000100 34 H -0.000000 0.000000 -0.000000 0.000000 0.000000 -0.000004 35 H 0.000000 -0.000000 0.000000 -0.000000 -0.000000 -0.000000 36 H 0.000001 0.000000 0.000000 -0.000000 0.000065 -0.000001 37 H 0.437140 0.000626 0.000001 0.000000 -0.000005 0.000000 38 H 0.000626 0.524676 -0.003638 0.000016 -0.000141 0.000000 39 H 0.000001 -0.003638 0.494634 -0.000135 0.000016 0.000000 40 H 0.000000 0.000016 -0.000135 0.496801 -0.003450 0.000000 41 H -0.000005 -0.000141 0.000016 -0.003450 0.503680 0.000000 42 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.493556 43 H 0.000000 -0.000000 0.000000 -0.000000 -0.000000 -0.017983 43 1 S 0.000665 2 F -0.000000 3 F 0.000123 4 O -0.001600 5 H -0.000182 6 N 0.000070 7 N 0.002554 8 N -0.035677 9 N -0.000019 10 N 0.000000 11 C -0.000255 12 C -0.001329 13 C 0.390510 14 C -0.039150 15 C 0.005306 16 C 0.000026 17 C -0.000001 18 C -0.000000 19 C -0.000001 20 C 0.000027 21 C -0.002769 22 C 0.001088 23 C -0.000004 24 C -0.000002 25 C 0.000000 26 C 0.000000 27 C 0.000000 28 C -0.000000 29 C -0.000000 30 C 0.000000 31 C 0.000000 32 H 0.000005 33 H 0.000524 34 H -0.000011 35 H -0.000000 36 H 0.000102 37 H 0.000000 38 H -0.000000 39 H 0.000000 40 H -0.000000 41 H -0.000000 42 H -0.017983 43 H 0.505983 Mulliken charges: 1 1 S 0.383413 2 F -0.329374 3 F -0.336804 4 O -0.601366 5 H 0.364861 6 N -0.523266 7 N -0.301672 8 N -0.273389 9 N -0.516441 10 N -0.527538 11 C 0.189083 12 C 0.264601 13 C -0.083787 14 C 0.234314 15 C -0.018013 16 C -0.246359 17 C 0.411819 18 C -0.245290 19 C -0.183041 20 C 0.363442 21 C -0.126807 22 C 0.079446 23 C -0.381720 24 C 0.320825 25 C 0.065020 26 C -0.159768 27 C -0.137645 28 C 0.063579 29 C -0.132174 30 C -0.146468 31 C 0.278945 32 H 0.173026 33 H 0.201904 34 H 0.163779 35 H 0.168542 36 H 0.204463 37 H 0.231558 38 H 0.165509 39 H 0.190809 40 H 0.189048 41 H 0.178757 42 H 0.192178 43 H 0.192000 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 0.383413 2 F -0.329374 3 F -0.336804 4 O -0.236506 6 N -0.523266 7 N -0.301672 8 N -0.273389 9 N -0.516441 10 N -0.527538 11 C 0.362109 12 C 0.466506 13 C 0.300391 14 C 0.234314 15 C -0.018013 16 C -0.082580 17 C 0.411819 18 C -0.076747 19 C -0.183041 20 C 0.363442 21 C 0.077656 22 C 0.079446 23 C -0.150162 24 C 0.320825 25 C 0.065020 26 C 0.005741 27 C 0.053164 28 C 0.063579 29 C 0.056874 30 C 0.032289 31 C 0.278945 Electronic spatial extent (au): = 102104.3239 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0880 Y= -8.4258 Z= 4.6949 Tot= 9.6460 Quadrupole moment (field-independent basis, Debye-Ang): XX= -181.9068 YY= -300.4187 ZZ= -206.3363 XY= -10.9746 XZ= 35.2206 YZ= -44.9567 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 47.6471 YY= -70.8648 ZZ= 23.2177 XY= -10.9746 XZ= 35.2206 YZ= -44.9567 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -1146.9828 YYY= -5453.1658 ZZZ= -5509.8947 XYY= -550.7896 XXY= -1398.9807 XXZ= -1152.2139 XZZ= 33.9043 YZZ= -2478.9594 YYZ= -2077.5500 XYZ= 168.7170 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -7363.4621 YYYY= -78532.7748 ZZZZ= -116616.6396 XXXY= -8410.8520 XXXZ= -5556.7478 YYYX= -10431.9266 YYYZ= -37948.3413 ZZZX= -1399.6642 ZZZY= -54418.9141 XXYY= -12371.8541 XXZZ= -12456.6454 YYZZ= -37030.9212 XXYZ= -9009.0175 YYXZ= -1224.1732 ZZXY= -328.7555 N-N= 2.810349274074D+03 E-N=-9.728356664184D+03 KE= 1.743350143273D+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 -0.001411768 0.001864354 0.004118860 2 9 -0.001480680 -0.002740878 -0.002946263 3 9 0.002330853 0.002603370 0.002492437 4 8 -0.003655551 0.002127943 -0.000099154 5 1 0.003893401 -0.000664881 -0.000130618 6 7 0.000189851 0.001452669 -0.002386877 7 7 0.000416195 -0.002122969 -0.000353288 8 7 -0.000693059 -0.001658984 -0.001994193 9 7 -0.000285740 0.000759167 0.001347435 10 7 -0.000247870 0.000391052 0.000929316 11 6 0.000837875 0.002426002 -0.004376566 12 6 -0.001020149 -0.001185167 0.006442386 13 6 0.001642405 0.000684270 0.004421750 14 6 -0.001538949 -0.004741726 -0.001006117 15 6 0.001832180 0.000657301 0.002279888 16 6 0.000730704 -0.002319862 -0.001375198 17 6 0.000895798 0.003400908 0.003176295 18 6 -0.001734711 -0.004655108 -0.001007131 19 6 0.002698737 0.011673743 0.002086533 20 6 -0.005441397 -0.007946005 -0.005974227 21 6 0.000348852 0.001538515 0.001610480 22 6 0.000410623 -0.003211414 -0.001244214 23 6 0.001475544 -0.003904751 -0.003982098 24 6 -0.000305383 0.003793398 -0.000577231 25 6 -0.000255930 0.000301496 0.000655267 26 6 0.000505538 -0.003125493 -0.000492186 27 6 -0.000336339 -0.001626603 0.002417503 28 6 0.000266273 -0.000584241 -0.000900763 29 6 -0.000462476 0.003479467 0.000237535 30 6 0.000096932 0.001068771 -0.000989146 31 6 0.000477695 -0.000611882 -0.001858136 32 1 -0.000078091 -0.000487956 0.000984944 33 1 0.000235218 0.001833883 -0.000318643 34 1 -0.000473893 0.001369508 0.000968055 35 1 0.000706906 -0.000535817 0.000430535 36 1 0.000287139 -0.001052184 -0.000167076 37 1 0.000272284 0.001043634 -0.001195239 38 1 -0.000384796 0.001998602 0.000624336 39 1 0.000284618 0.000696551 -0.001715266 40 1 0.000333558 -0.001534603 -0.000692379 41 1 -0.000344357 -0.000464913 0.001742156 42 1 -0.000198513 -0.001533919 0.000159098 43 1 -0.000819529 0.001544753 -0.001342800 ------------------------------------------------------------------- Cartesian Forces: Max 0.011673743 RMS 0.002353259 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006910585 RMS 0.001233650 Search for a local minimum. Step number 1 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00230 0.00230 0.01091 0.01165 0.01220 Eigenvalues --- 0.01395 0.01395 0.01446 0.01567 0.01717 Eigenvalues --- 0.01753 0.01753 0.01799 0.01829 0.01927 Eigenvalues --- 0.02010 0.02044 0.02050 0.02122 0.02131 Eigenvalues --- 0.02152 0.02168 0.02169 0.02172 0.02173 Eigenvalues --- 0.02194 0.02204 0.02209 0.02213 0.02261 Eigenvalues --- 0.02283 0.02312 0.02315 0.02418 0.02453 Eigenvalues --- 0.02472 0.02512 0.04382 0.05509 0.05676 Eigenvalues --- 0.07106 0.07398 0.09344 0.12751 0.15949 Eigenvalues --- 0.15982 0.15999 0.15999 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.17054 0.17568 0.22000 0.22000 0.22042 Eigenvalues --- 0.22964 0.23128 0.23309 0.23479 0.23649 Eigenvalues --- 0.23909 0.24000 0.24700 0.24784 0.24960 Eigenvalues --- 0.24964 0.24970 0.24973 0.24992 0.24999 Eigenvalues --- 0.25000 0.25000 0.26447 0.26595 0.27750 Eigenvalues --- 0.34099 0.34708 0.34810 0.34907 0.35010 Eigenvalues --- 0.35101 0.35132 0.35149 0.35187 0.35213 Eigenvalues --- 0.35357 0.35541 0.35609 0.35646 0.36261 Eigenvalues --- 0.39613 0.41429 0.41657 0.42096 0.42254 Eigenvalues --- 0.42624 0.44111 0.44218 0.45110 0.45141 Eigenvalues --- 0.46121 0.46160 0.46670 0.46851 0.48296 Eigenvalues --- 0.48539 0.49884 0.50257 0.51262 0.52777 Eigenvalues --- 0.53148 0.53150 0.53658 0.55246 0.56432 Eigenvalues --- 0.57698 0.61393 1.22432 RFO step: Lambda=-1.25130283D-03 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.03554423 RMS(Int)= 0.00031819 Iteration 2 RMS(Cart)= 0.00059413 RMS(Int)= 0.00001449 Iteration 3 RMS(Cart)= 0.00000015 RMS(Int)= 0.00001449 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.38953 -0.00180 0.00000 -0.00683 -0.00683 3.38270 R2 3.21401 -0.00468 0.00000 -0.01319 -0.01320 3.20081 R3 2.53881 0.00421 0.00000 0.00745 0.00745 2.54626 R4 2.57162 0.00426 0.00000 0.00805 0.00805 2.57967 R5 1.83514 -0.00373 0.00000 -0.00701 -0.00701 1.82813 R6 2.68801 -0.00146 0.00000 -0.00346 -0.00346 2.68455 R7 2.57122 0.00025 0.00000 0.00091 0.00091 2.57213 R8 2.49092 0.00445 0.00000 0.00728 0.00728 2.49820 R9 2.57491 0.00113 0.00000 0.00174 0.00174 2.57665 R10 2.50203 0.00041 0.00000 0.00074 0.00074 2.50277 R11 2.55822 -0.00283 0.00000 -0.00550 -0.00550 2.55272 R12 2.72082 0.00183 0.00000 0.00459 0.00459 2.72541 R13 2.53329 0.00087 0.00000 0.00161 0.00161 2.53490 R14 2.54507 -0.00161 0.00000 -0.00278 -0.00277 2.54229 R15 2.20801 0.00104 0.00000 0.00085 0.00085 2.20886 R16 2.04697 -0.00110 0.00000 -0.00307 -0.00307 2.04390 R17 2.04639 -0.00177 0.00000 -0.00495 -0.00495 2.04144 R18 2.92688 0.00038 0.00000 0.00136 0.00136 2.92824 R19 2.06152 -0.00147 0.00000 -0.00423 -0.00423 2.05729 R20 2.07163 -0.00218 0.00000 -0.00638 -0.00638 2.06525 R21 2.95316 0.00062 0.00000 0.00234 0.00234 2.95550 R22 2.78811 -0.00004 0.00000 -0.00010 -0.00010 2.78800 R23 2.63833 -0.00075 0.00000 -0.00191 -0.00193 2.63640 R24 2.63674 0.00071 0.00000 0.00155 0.00155 2.63829 R25 2.62482 -0.00025 0.00000 -0.00082 -0.00084 2.62398 R26 2.05098 -0.00137 0.00000 -0.00386 -0.00386 2.04712 R27 2.64303 0.00050 0.00000 0.00107 0.00107 2.64410 R28 2.58854 0.00462 0.00000 0.00932 0.00933 2.59787 R29 2.05984 -0.00092 0.00000 -0.00265 -0.00265 2.05719 R30 2.57893 0.00177 0.00000 0.00367 0.00368 2.58261 R31 2.61369 -0.00148 0.00000 -0.00305 -0.00305 2.61064 R32 2.05330 -0.00108 0.00000 -0.00306 -0.00306 2.05025 R33 2.63832 0.00288 0.00000 0.00622 0.00622 2.64454 R34 2.04806 -0.00156 0.00000 -0.00437 -0.00437 2.04369 R35 2.76975 -0.00003 0.00000 -0.00009 -0.00009 2.76965 R36 2.65009 0.00049 0.00000 0.00109 0.00109 2.65118 R37 2.65117 0.00087 0.00000 0.00191 0.00191 2.65307 R38 2.61643 -0.00054 0.00000 -0.00110 -0.00110 2.61533 R39 2.05659 -0.00210 0.00000 -0.00597 -0.00597 2.05063 R40 2.65179 0.00056 0.00000 0.00127 0.00127 2.65306 R41 2.05433 -0.00178 0.00000 -0.00505 -0.00505 2.04928 R42 2.65217 0.00052 0.00000 0.00115 0.00115 2.65332 R43 2.69363 -0.00098 0.00000 -0.00234 -0.00234 2.69129 R44 2.61608 -0.00091 0.00000 -0.00189 -0.00189 2.61419 R45 2.05461 -0.00166 0.00000 -0.00470 -0.00470 2.04991 R46 2.05373 -0.00167 0.00000 -0.00473 -0.00473 2.04900 A1 1.54605 0.00014 0.00000 -0.00017 -0.00020 1.54585 A2 1.87845 0.00236 0.00000 0.01465 0.01465 1.89310 A3 1.78035 0.00103 0.00000 0.00621 0.00620 1.78655 A4 1.77152 0.00226 0.00000 0.00818 0.00819 1.77971 A5 1.91379 -0.00023 0.00000 -0.00160 -0.00162 1.91217 A6 2.09627 0.00187 0.00000 0.00852 0.00851 2.10477 A7 2.26261 -0.00161 0.00000 -0.00545 -0.00547 2.25714 A8 1.95764 -0.00150 0.00000 -0.00548 -0.00549 1.95215 A9 2.02695 -0.00251 0.00000 -0.01020 -0.01020 2.01675 A10 2.14359 0.00129 0.00000 0.00532 0.00532 2.14891 A11 2.11260 0.00122 0.00000 0.00488 0.00488 2.11748 A12 1.93195 -0.00055 0.00000 -0.00250 -0.00250 1.92945 A13 2.21437 0.00089 0.00000 0.00506 0.00506 2.21943 A14 2.13686 -0.00034 0.00000 -0.00258 -0.00257 2.13428 A15 1.95107 -0.00091 0.00000 -0.00368 -0.00369 1.94738 A16 1.87751 0.00054 0.00000 0.00577 0.00577 1.88328 A17 1.91409 0.00005 0.00000 -0.00280 -0.00281 1.91128 A18 1.92528 0.00038 0.00000 0.00411 0.00411 1.92938 A19 1.88291 0.00029 0.00000 -0.00050 -0.00051 1.88240 A20 1.91303 -0.00035 0.00000 -0.00301 -0.00300 1.91003 A21 1.81719 -0.00022 0.00000 -0.00109 -0.00108 1.81612 A22 1.93543 0.00008 0.00000 0.00548 0.00547 1.94091 A23 1.95086 0.00084 0.00000 0.00752 0.00751 1.95836 A24 1.89793 0.00062 0.00000 0.00089 0.00087 1.89880 A25 1.94987 -0.00115 0.00000 -0.01099 -0.01099 1.93887 A26 1.91063 -0.00018 0.00000 -0.00187 -0.00191 1.90872 A27 2.09077 -0.00077 0.00000 -0.00244 -0.00244 2.08833 A28 2.10990 0.00160 0.00000 0.00700 0.00699 2.11690 A29 2.07533 -0.00082 0.00000 -0.00382 -0.00383 2.07150 A30 2.08697 -0.00067 0.00000 -0.00436 -0.00442 2.08254 A31 2.12180 -0.00022 0.00000 -0.00072 -0.00077 2.12103 A32 2.07158 0.00092 0.00000 0.00642 0.00638 2.07796 A33 2.07308 -0.00126 0.00000 -0.00434 -0.00437 2.06871 A34 2.08829 0.00020 0.00000 0.00143 0.00140 2.08969 A35 2.12067 0.00108 0.00000 0.00358 0.00354 2.12421 A36 2.03930 0.00240 0.00000 0.01122 0.01122 2.05052 A37 2.08332 -0.00131 0.00000 -0.00603 -0.00607 2.07725 A38 2.15922 -0.00107 0.00000 -0.00459 -0.00462 2.15460 A39 2.15486 -0.00691 0.00000 -0.02629 -0.02623 2.12863 A40 2.07313 -0.00176 0.00000 -0.00718 -0.00719 2.06594 A41 2.12134 -0.00316 0.00000 -0.01274 -0.01275 2.10858 A42 2.08675 0.00493 0.00000 0.01996 0.01999 2.10674 A43 2.23435 0.00009 0.00000 0.00037 0.00037 2.23472 A44 2.04667 -0.00016 0.00000 -0.00094 -0.00094 2.04573 A45 2.00205 0.00007 0.00000 0.00047 0.00047 2.00252 A46 1.96447 0.00111 0.00000 0.00439 0.00437 1.96884 A47 2.18343 0.00015 0.00000 0.00052 0.00051 2.18394 A48 2.13406 -0.00127 0.00000 -0.00519 -0.00519 2.12887 A49 1.95067 0.00049 0.00000 0.00192 0.00190 1.95256 A50 2.10044 -0.00065 0.00000 -0.00348 -0.00348 2.09696 A51 2.23205 0.00016 0.00000 0.00152 0.00153 2.23357 A52 2.00580 -0.00024 0.00000 -0.00076 -0.00077 2.00502 A53 2.09083 0.00102 0.00000 0.00399 0.00399 2.09482 A54 2.18653 -0.00078 0.00000 -0.00319 -0.00319 2.18334 A55 2.12509 -0.00129 0.00000 -0.00522 -0.00522 2.11987 A56 2.08500 0.00046 0.00000 0.00174 0.00174 2.08674 A57 2.07309 0.00084 0.00000 0.00348 0.00348 2.07658 A58 2.11007 -0.00056 0.00000 -0.00227 -0.00227 2.10780 A59 2.09953 0.00065 0.00000 0.00344 0.00344 2.10297 A60 2.07359 -0.00009 0.00000 -0.00117 -0.00117 2.07242 A61 2.09340 -0.00064 0.00000 -0.00260 -0.00260 2.09080 A62 2.10315 -0.00027 0.00000 -0.00238 -0.00238 2.10078 A63 2.08663 0.00091 0.00000 0.00497 0.00497 2.09161 A64 2.08653 0.00146 0.00000 0.00605 0.00606 2.09258 A65 2.09630 -0.00054 0.00000 -0.00226 -0.00226 2.09404 A66 2.10036 -0.00093 0.00000 -0.00380 -0.00380 2.09656 A67 2.09547 -0.00105 0.00000 -0.00456 -0.00456 2.09091 A68 2.08555 0.00099 0.00000 0.00519 0.00519 2.09073 A69 2.10216 0.00006 0.00000 -0.00062 -0.00062 2.10154 A70 2.10781 -0.00006 0.00000 -0.00010 -0.00011 2.10771 A71 2.07015 0.00081 0.00000 0.00492 0.00492 2.07507 A72 2.10522 -0.00076 0.00000 -0.00481 -0.00481 2.10041 A73 3.13989 0.00010 0.00000 0.00508 0.00508 3.14497 A74 3.14150 0.00001 0.00000 0.00058 0.00058 3.14208 D1 -0.01264 -0.00016 0.00000 -0.01037 -0.01038 -0.02302 D2 3.07643 -0.00031 0.00000 -0.01658 -0.01661 3.05982 D3 0.00398 0.00015 0.00000 0.01033 0.01032 0.01430 D4 3.13707 0.00010 0.00000 0.00561 0.00560 -3.14051 D5 -2.98737 -0.00059 0.00000 -0.00580 -0.00580 -2.99317 D6 -0.94907 0.00005 0.00000 -0.00276 -0.00278 -0.95185 D7 1.18823 0.00047 0.00000 0.00407 0.00410 1.19233 D8 0.00477 -0.00013 0.00000 -0.00376 -0.00374 0.00103 D9 3.13619 -0.00010 0.00000 -0.00381 -0.00380 3.13239 D10 -0.01520 0.00011 0.00000 0.00453 0.00454 -0.01066 D11 3.12956 0.00021 0.00000 0.00712 0.00713 3.13669 D12 -0.01632 -0.00001 0.00000 0.00156 0.00157 -0.01475 D13 -3.01711 0.00001 0.00000 -0.00762 -0.00767 -3.02477 D14 0.00720 0.00007 0.00000 0.00137 0.00135 0.00855 D15 -3.12442 0.00004 0.00000 0.00141 0.00141 -3.12301 D16 0.02103 -0.00010 0.00000 -0.00421 -0.00420 0.01683 D17 -3.12357 -0.00020 0.00000 -0.00666 -0.00663 -3.13019 D18 3.00431 0.00026 0.00000 0.00764 0.00760 3.01192 D19 -0.14028 0.00017 0.00000 0.00520 0.00518 -0.13511 D20 1.70015 0.00037 0.00000 0.01911 0.01911 1.71926 D21 -0.41598 0.00010 0.00000 0.01247 0.01248 -0.40351 D22 -2.49548 0.00018 0.00000 0.01428 0.01429 -2.48118 D23 -1.26897 0.00018 0.00000 0.00714 0.00713 -1.26184 D24 2.89809 -0.00009 0.00000 0.00050 0.00049 2.89858 D25 0.81859 -0.00001 0.00000 0.00231 0.00231 0.82090 D26 0.01800 0.00011 0.00000 0.00737 0.00735 0.02536 D27 -3.07276 0.00021 0.00000 0.01319 0.01317 -3.05959 D28 -0.01531 0.00001 0.00000 0.00071 0.00071 -0.01459 D29 3.13377 -0.00006 0.00000 -0.00446 -0.00448 3.12929 D30 1.19647 -0.00027 0.00000 -0.01824 -0.01825 1.17822 D31 -0.86776 -0.00054 0.00000 -0.02442 -0.02442 -0.89218 D32 -2.97847 -0.00000 0.00000 -0.01571 -0.01571 -2.99418 D33 -2.99848 0.00007 0.00000 -0.01063 -0.01063 -3.00911 D34 1.22048 -0.00020 0.00000 -0.01681 -0.01681 1.20367 D35 -0.89023 0.00034 0.00000 -0.00810 -0.00809 -0.89833 D36 -0.90935 0.00004 0.00000 -0.01219 -0.01220 -0.92156 D37 -2.97358 -0.00023 0.00000 -0.01838 -0.01838 -2.99196 D38 1.19889 0.00031 0.00000 -0.00967 -0.00966 1.18923 D39 -0.10129 0.00049 0.00000 0.05284 0.05284 -0.04845 D40 -3.11299 0.00043 0.00000 0.04649 0.04648 -3.06651 D41 1.88673 0.00061 0.00000 0.05501 0.05502 1.94175 D42 -1.12497 0.00055 0.00000 0.04866 0.04866 -1.07631 D43 -2.26180 -0.00052 0.00000 0.04087 0.04088 -2.22092 D44 1.00969 -0.00058 0.00000 0.03452 0.03451 1.04420 D45 0.22583 -0.00040 0.00000 -0.01051 -0.01052 0.21531 D46 -2.93210 -0.00052 0.00000 -0.01775 -0.01776 -2.94986 D47 -1.80263 0.00008 0.00000 -0.00691 -0.00688 -1.80951 D48 1.32263 -0.00004 0.00000 -0.01415 -0.01412 1.30851 D49 2.37725 0.00016 0.00000 0.00031 0.00030 2.37755 D50 -0.78068 0.00004 0.00000 -0.00692 -0.00693 -0.78762 D51 -3.03128 -0.00024 0.00000 -0.00905 -0.00905 -3.04033 D52 0.02824 0.00024 0.00000 0.01055 0.01053 0.03877 D53 -0.01701 0.00000 0.00000 -0.00202 -0.00204 -0.01906 D54 3.04251 0.00048 0.00000 0.01758 0.01754 3.06005 D55 -0.00890 0.00006 0.00000 0.00381 0.00381 -0.00510 D56 3.06647 0.00006 0.00000 0.00405 0.00402 3.07050 D57 -3.02173 -0.00000 0.00000 -0.00257 -0.00259 -3.02432 D58 0.05365 -0.00000 0.00000 -0.00234 -0.00237 0.05127 D59 -3.13461 -0.00022 0.00000 -0.00964 -0.00959 3.13898 D60 -0.04456 0.00016 0.00000 0.00546 0.00547 -0.03909 D61 0.08669 -0.00064 0.00000 -0.02836 -0.02837 0.05832 D62 -3.10644 -0.00026 0.00000 -0.01326 -0.01331 -3.11975 D63 -3.12644 0.00032 0.00000 0.01209 0.01211 -3.11433 D64 0.06886 0.00000 0.00000 0.00031 0.00032 0.06918 D65 0.06713 -0.00002 0.00000 -0.00297 -0.00297 0.06416 D66 -3.02076 -0.00034 0.00000 -0.01476 -0.01475 -3.03551 D67 -0.02965 -0.00005 0.00000 -0.00193 -0.00192 -0.03157 D68 3.05567 0.00028 0.00000 0.01039 0.01042 3.06609 D69 3.04315 0.00016 0.00000 0.00517 0.00515 3.04830 D70 -0.03034 0.00009 0.00000 0.00467 0.00467 -0.02567 D71 0.04143 -0.00016 0.00000 -0.00620 -0.00620 0.03523 D72 3.12565 -0.00025 0.00000 -0.01268 -0.01268 3.11297 D73 -3.08417 -0.00004 0.00000 0.00090 0.00089 -3.08328 D74 0.00004 -0.00013 0.00000 -0.00559 -0.00558 -0.00554 D75 0.00539 -0.00011 0.00000 -0.00877 -0.00876 -0.00338 D76 3.13902 -0.00002 0.00000 -0.00322 -0.00323 3.13579 D77 -3.12691 -0.00006 0.00000 -0.00357 -0.00356 -3.13047 D78 0.00673 0.00003 0.00000 0.00198 0.00197 0.00870 D79 -3.11724 0.00007 0.00000 0.00454 0.00453 -3.11271 D80 0.02362 0.00003 0.00000 0.00259 0.00259 0.02621 D81 0.03267 -0.00002 0.00000 -0.00123 -0.00124 0.03143 D82 -3.10966 -0.00005 0.00000 -0.00318 -0.00318 -3.11284 D83 -3.14087 -0.00004 0.00000 -0.00214 -0.00213 3.14018 D84 0.00376 -0.00003 0.00000 -0.00164 -0.00164 0.00212 D85 0.00145 -0.00001 0.00000 -0.00020 -0.00020 0.00125 D86 -3.13711 0.00001 0.00000 0.00029 0.00029 -3.13682 D87 3.14098 0.00005 0.00000 0.00223 0.00224 -3.13996 D88 -0.00063 0.00004 0.00000 0.00176 0.00177 0.00114 D89 -0.00132 0.00001 0.00000 0.00034 0.00034 -0.00098 D90 3.14025 -0.00000 0.00000 -0.00013 -0.00013 3.14012 D91 -0.00057 -0.00000 0.00000 -0.00019 -0.00019 -0.00076 D92 -3.14101 0.00001 0.00000 0.00030 0.00030 -3.14072 D93 3.13803 -0.00001 0.00000 -0.00066 -0.00066 3.13737 D94 -0.00241 -0.00000 0.00000 -0.00018 -0.00018 -0.00259 D95 -0.00046 0.00001 0.00000 0.00044 0.00044 -0.00002 D96 -3.14126 0.00002 0.00000 0.00079 0.00079 -3.14047 D97 3.14000 -0.00000 0.00000 -0.00005 -0.00005 3.13995 D98 -0.00080 0.00001 0.00000 0.00030 0.00030 -0.00050 D99 0.00058 -0.00001 0.00000 -0.00030 -0.00030 0.00028 D100 -3.14100 0.00000 0.00000 0.00016 0.00016 -3.14085 D101 3.14138 -0.00001 0.00000 -0.00065 -0.00065 3.14073 D102 -0.00020 -0.00000 0.00000 -0.00019 -0.00019 -0.00039 D103 0.00031 -0.00000 0.00000 -0.00009 -0.00009 0.00022 D104 -3.14126 0.00001 0.00000 0.00039 0.00039 -3.14087 D105 -3.14128 -0.00001 0.00000 -0.00055 -0.00055 3.14135 D106 0.00033 -0.00000 0.00000 -0.00007 -0.00007 0.00026 Item Value Threshold Converged? Maximum Force 0.006911 0.000002 NO RMS Force 0.001234 0.000001 NO Maximum Displacement 0.156470 0.000006 NO RMS Displacement 0.035755 0.000004 NO Predicted change in Energy=-6.410077D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.193432 5.354792 7.773000 2 9 0 -0.014031 7.356646 1.113103 3 9 0 2.891360 10.174991 4.766782 4 8 0 2.579405 5.940565 5.048952 5 1 0 1.629725 5.756349 5.055462 6 7 0 4.948402 6.170324 1.655902 7 7 0 4.799716 8.216171 2.632700 8 7 0 4.650557 7.226714 3.558913 9 7 0 1.764228 7.733751 8.783675 10 7 0 0.067480 9.098729 16.071891 11 6 0 4.980446 7.524061 1.518078 12 6 0 4.730575 6.022818 2.951452 13 6 0 4.284017 7.542298 4.917616 14 6 0 2.766199 7.344529 5.158963 15 6 0 1.975408 8.109278 4.047276 16 6 0 1.264670 7.389363 3.086577 17 6 0 0.665871 8.068049 2.033533 18 6 0 0.716792 9.462753 1.933738 19 6 0 1.450450 10.140112 2.878631 20 6 0 2.081045 9.494075 3.904663 21 6 0 2.367958 7.857922 6.483533 22 6 0 2.086104 7.135639 7.626939 23 6 0 1.830739 5.510491 9.420167 24 6 0 1.630041 6.846310 9.785840 25 6 0 1.294759 7.309297 11.135405 26 6 0 1.181246 6.413962 12.209526 27 6 0 0.865547 6.867046 13.478553 28 6 0 0.656581 8.237907 13.697905 29 6 0 0.768656 9.142587 12.629999 30 6 0 1.084397 8.678147 11.365756 31 6 0 0.332873 8.708635 15.002468 32 1 0 5.150700 8.017857 0.570976 33 1 0 4.629226 5.094548 3.494641 34 1 0 1.216373 6.307415 3.110511 35 1 0 0.149446 9.956939 1.146978 36 1 0 2.302072 8.934693 6.598973 37 1 0 1.766520 4.631961 10.047581 38 1 0 1.343101 5.351411 12.060106 39 1 0 0.780259 6.169299 14.304308 40 1 0 0.607523 10.201510 12.801563 41 1 0 1.173841 9.369037 10.534888 42 1 0 4.570160 8.574879 5.110231 43 1 0 4.821130 6.882137 5.603247 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.296200 0.000000 3 F 5.723527 5.452864 0.000000 4 O 2.812924 4.921595 4.255267 0.000000 5 H 2.804287 4.561259 4.604286 0.967403 0.000000 6 N 6.758242 5.131056 5.472326 4.144602 4.768857 7 N 6.434507 5.120558 3.468876 3.993299 4.687146 8 N 5.224948 5.268515 3.639513 2.857283 3.677914 9 N 2.620138 7.883025 4.833788 4.222343 4.222295 10 N 9.349242 15.060108 11.702057 11.738354 11.617824 11 C 7.183121 5.013664 4.684632 4.554067 5.183167 12 C 5.489142 5.260220 4.890672 3.005629 3.756745 13 C 4.160402 5.742996 2.982166 2.342755 3.202168 14 C 3.334712 4.909054 2.860242 1.420602 1.955658 15 C 4.638507 3.624043 2.371461 2.464038 2.583062 16 C 5.192749 2.351754 3.637159 2.771003 2.583894 17 C 6.529677 1.347424 4.106416 4.156988 3.924923 18 C 7.290595 2.375548 3.641725 5.057637 4.931129 19 C 6.885212 3.606865 2.375406 4.860146 4.897765 20 C 5.666597 4.092768 1.365103 3.766324 3.936829 21 C 2.821142 5.896327 2.930869 2.403953 2.645937 22 C 1.790047 6.847589 4.250482 2.884019 2.953510 23 C 1.693797 8.707398 6.673565 4.455669 4.376243 24 C 2.567793 8.841934 6.153210 4.915260 4.854327 25 C 3.991675 10.107508 7.163847 6.369353 6.284072 26 C 4.672165 11.200355 8.512595 7.311141 7.198210 27 C 6.050085 12.406358 9.536318 8.651812 8.530303 28 C 6.766000 12.633431 9.408055 9.153110 9.044167 29 C 6.322010 11.680800 8.209867 8.426389 8.341562 30 C 5.018221 10.395663 7.003722 7.044957 6.975249 31 C 8.183834 13.959322 10.652010 10.572681 10.456612 32 H 8.228395 5.235031 5.230930 5.565875 6.133701 33 H 4.930028 5.687588 5.518099 2.708024 3.445453 34 H 4.858080 2.569906 4.528461 2.397913 2.063339 35 H 8.322367 2.605646 4.546275 6.104208 5.925574 36 H 3.769062 6.160303 2.289656 3.382940 3.596713 37 H 2.424553 9.508899 7.738041 5.230633 5.119005 38 H 4.370624 11.211586 8.880125 7.143657 7.022192 39 H 6.731899 13.268331 10.557781 9.431377 9.296950 40 H 7.161860 12.045733 8.353103 9.063496 8.989240 41 H 4.978127 9.707254 6.072107 6.620084 6.579016 42 H 4.807092 6.202897 2.344500 3.302494 4.073483 43 H 3.734355 6.615538 3.907246 2.493819 3.428196 6 7 8 9 10 6 N 0.000000 7 N 2.271945 0.000000 8 N 2.196844 1.363504 0.000000 9 N 7.961684 6.876147 5.990502 0.000000 10 N 15.499023 14.275322 13.456733 7.606591 0.000000 11 C 1.361113 1.324410 2.088601 7.948391 15.441189 12 C 1.321989 2.217472 1.350844 6.763234 14.260141 13 C 3.600347 2.437394 1.442226 4.618702 12.025786 14 C 4.290945 3.358118 2.474843 3.780737 11.377711 15 C 4.279825 3.160564 2.858993 4.755953 12.215179 16 C 4.135549 3.658711 3.422541 5.729318 13.151943 17 C 4.699365 4.179667 4.348833 6.847084 14.088857 18 C 5.368781 4.325828 4.807866 7.142002 14.157736 19 C 5.430465 3.870350 4.380794 6.384244 13.306360 20 C 4.932138 3.262223 3.444251 5.196525 12.339052 21 C 5.728237 4.568446 3.763254 2.381293 9.938230 22 C 6.691627 5.785643 4.809735 1.341409 8.902010 23 C 8.392795 7.887029 6.726893 2.313532 7.760797 24 C 8.807064 7.942970 6.931295 1.345323 6.857800 25 C 10.222883 9.241382 8.286823 2.435405 5.392326 26 C 11.208471 10.395041 9.355736 3.717280 4.833871 27 C 12.527178 11.615952 10.623319 4.858054 3.513221 28 C 12.950076 11.815447 10.944108 5.062679 2.593042 29 C 12.113440 10.819134 10.051085 4.215471 3.512862 30 C 10.747138 9.501751 8.704651 2.832172 4.833086 31 C 14.348413 13.160788 12.320447 6.455429 1.168877 32 H 2.152061 2.100768 3.131105 8.888044 16.348877 33 H 2.154096 3.242922 2.133241 6.568674 13.965322 34 H 4.007832 4.088031 3.583266 5.875319 13.308222 35 H 6.134120 5.182919 5.790644 8.115985 14.949792 36 H 6.251300 4.741921 4.204109 2.550384 9.734295 37 H 9.105559 8.776519 7.559975 3.349413 7.689672 38 H 11.041571 10.441792 9.312696 4.072825 5.635958 39 H 13.317492 12.512880 11.469998 5.821779 3.494848 40 H 12.622181 11.176843 10.517705 4.855021 3.493253 41 H 10.164422 8.770441 8.083398 2.467684 5.652921 42 H 4.225795 2.513867 2.056842 4.698397 11.861979 43 H 4.013030 3.256417 2.080175 4.492774 11.709099 11 12 13 14 15 11 C 0.000000 12 C 2.090629 0.000000 13 C 3.470188 2.524685 0.000000 14 C 4.265111 3.237098 1.549559 0.000000 15 C 3.971092 3.625616 2.531528 1.563982 0.000000 16 C 4.035507 3.728029 3.534480 2.559567 1.395123 17 C 4.379174 4.641913 4.656751 3.834471 2.402446 18 C 4.702132 5.383247 5.031577 4.369098 2.807677 19 C 4.599532 5.264659 4.351459 3.840103 2.401166 20 C 4.240668 4.469703 3.112651 2.581328 1.396124 21 C 5.620703 4.628733 2.494594 1.475348 2.480449 22 C 6.770988 5.485598 3.512354 2.568476 3.711363 23 C 8.741747 7.107447 5.515413 4.732508 5.970141 24 C 8.946533 7.549856 5.588166 4.790310 5.886042 25 C 10.301621 8.968665 6.902960 6.155017 7.165531 26 C 11.400584 9.922836 8.004517 7.286183 8.374194 27 C 12.665584 11.245933 9.242919 8.547282 9.577261 28 C 12.944249 11.704286 9.525526 8.840935 9.741176 29 C 11.993064 10.913480 8.625517 7.939746 8.728523 30 C 10.653069 9.547036 7.287402 6.567440 7.394435 31 C 14.311950 13.106502 10.893857 10.231150 11.093844 32 H 1.081583 3.134222 4.457642 5.214292 4.709086 33 H 3.151618 1.080283 2.852281 3.362031 4.054226 34 H 4.264307 3.529294 3.768422 2.770149 2.168034 35 H 5.421730 6.302394 6.094495 5.456015 3.893548 36 H 5.914310 5.261279 2.948530 2.194917 2.701700 37 H 9.562739 7.815059 6.412831 5.679433 6.938229 38 H 11.361561 9.741322 8.028957 7.322807 8.497712 39 H 13.526443 12.021390 10.112935 9.431991 10.507075 40 H 12.393879 11.466723 9.096409 8.439879 9.104181 41 H 9.959771 9.019758 6.675621 5.961107 6.657223 42 H 3.765119 3.346502 1.088669 2.184127 2.842428 43 H 4.138364 2.789023 1.092883 2.152659 3.467716 16 17 18 19 20 16 C 0.000000 17 C 1.388552 0.000000 18 C 2.434780 1.399197 0.000000 19 C 2.764846 2.371328 1.374733 0.000000 20 C 2.401155 2.745431 2.397230 1.366658 0.000000 21 C 3.602236 4.769042 5.099262 4.364119 3.067555 22 C 4.621041 5.845737 6.301033 5.654851 4.406539 23 C 6.630608 7.903188 8.538610 8.023073 6.808258 24 C 6.731161 7.906993 8.326782 7.654471 6.465471 25 C 8.049283 9.155069 9.467951 8.729953 7.594415 26 C 9.175324 10.322425 10.728591 10.050984 8.903230 27 C 10.412746 11.509594 11.833958 11.109159 10.001904 28 C 10.662555 11.665613 11.827912 11.013869 9.975703 29 C 9.715798 10.651305 10.701177 9.825939 8.830481 30 C 8.380828 9.361505 9.471731 8.619897 7.571457 31 C 12.024857 12.989015 13.096097 12.259100 11.262073 32 H 4.671668 4.717550 4.858435 4.849854 4.766075 33 H 4.093035 5.165726 6.068342 5.995148 5.100705 34 H 1.083290 2.136063 3.404487 3.846833 3.396048 35 H 3.405615 2.149553 1.088619 2.173657 3.398550 36 H 3.975069 4.926608 4.955439 4.002405 2.760629 37 H 7.504045 8.788805 9.501206 9.046185 7.840569 38 H 9.202371 10.410136 10.947088 10.355804 9.177009 39 H 11.294278 12.417337 12.801636 12.114562 10.995400 40 H 10.135136 10.977502 10.893453 9.958860 9.045804 41 H 7.707444 8.615314 8.613794 7.699957 6.693171 42 H 4.053009 4.996640 5.072166 4.142775 2.914448 43 H 4.386264 5.604946 6.080335 5.422123 4.149154 21 22 23 24 25 21 C 0.000000 22 C 1.381489 0.000000 23 C 3.797743 2.433513 0.000000 24 C 3.531729 2.225435 1.399432 0.000000 25 C 4.805482 3.600794 2.542640 1.465638 0.000000 26 C 6.023313 4.726488 3.003103 2.502518 1.402942 27 C 7.222837 5.983584 4.386608 3.771075 2.422839 28 C 7.424309 6.333653 5.207349 4.264788 2.799284 29 C 6.479751 5.549244 4.962173 3.755544 2.423128 30 C 5.114332 4.166713 3.791621 2.479816 1.403947 31 C 8.799859 7.742516 6.605589 5.688945 4.223452 32 H 6.536632 7.743169 9.778405 9.933845 11.268429 33 H 4.656505 5.263973 6.566307 7.186304 8.625836 34 H 3.886837 4.673384 6.389389 6.709810 8.087573 35 H 6.148698 7.328047 9.541661 9.300436 10.396655 36 H 1.084944 2.083255 4.461664 3.868991 4.922988 37 H 4.844686 3.497148 1.081474 2.233937 2.928147 38 H 6.199282 4.836166 2.689308 2.736667 2.165808 39 H 8.157007 6.872140 5.039085 4.647260 3.406795 40 H 6.964843 6.193747 5.910648 4.625743 3.407826 41 H 4.485851 3.778419 4.069704 2.670831 2.148900 42 H 2.692522 3.817821 5.955707 5.787363 6.973713 43 H 2.783004 3.411739 5.039120 5.261029 6.574385 26 27 28 29 30 26 C 0.000000 27 C 1.383972 0.000000 28 C 2.411912 1.403937 0.000000 29 C 2.791492 2.430539 1.404077 0.000000 30 C 2.418236 2.791396 2.411588 1.383368 0.000000 31 C 3.712921 2.448981 1.424168 2.450883 3.713676 32 H 12.401004 13.648898 13.876663 12.879727 11.554137 33 H 9.464599 10.815984 11.391629 10.711927 9.346788 34 H 9.099707 10.389060 10.776506 9.942802 8.589928 35 H 11.661787 12.732948 12.678250 11.528502 10.340835 36 H 6.252091 7.325803 7.320382 6.226384 4.926537 37 H 2.862181 4.192723 5.249731 5.292481 4.309814 38 H 1.085144 2.130070 3.389034 3.876568 3.408258 39 H 2.146803 1.084435 2.159204 3.412315 3.875811 40 H 3.876234 3.412263 2.159068 1.084766 2.146995 41 H 3.396607 3.875586 3.398778 2.145914 1.084284 42 H 8.158081 9.309653 9.443399 8.445154 7.161899 43 H 7.557174 8.812906 9.203536 8.420655 7.098968 31 32 33 34 35 31 C 0.000000 32 H 15.230121 0.000000 33 H 12.804309 4.167192 0.000000 34 H 12.164089 4.985356 3.642276 0.000000 35 H 13.912818 5.394845 7.015896 4.279348 0.000000 36 H 8.634093 6.729934 5.458868 4.500078 5.950045 37 H 6.574611 10.617109 7.165898 7.157706 10.497192 38 H 4.577008 12.393864 9.177788 9.001404 11.905128 39 H 2.671294 14.530049 11.524693 11.203142 13.706184 40 H 2.673591 13.228608 11.352267 10.461892 11.666148 41 H 4.593760 10.812984 8.931742 8.030984 9.461916 42 H 10.762380 4.610004 3.837489 4.515325 6.095914 43 H 10.574777 5.169354 2.771014 4.420217 7.151040 36 37 38 39 40 36 H 0.000000 37 H 5.540145 0.000000 38 H 6.601781 2.178796 0.000000 39 H 8.326795 4.632046 2.454012 0.000000 40 H 6.553507 6.320409 4.961280 4.306601 0.000000 41 H 4.117400 4.798814 4.300728 4.960017 2.480231 42 H 2.736793 6.912627 8.312967 10.231384 8.803693 43 H 3.398546 5.843461 7.492052 9.620044 8.977109 41 42 43 41 H 0.000000 42 H 6.449230 0.000000 43 H 6.618797 1.780850 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): 0.3427593 0.0570254 0.0543457 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 2808.8766082687 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ 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-17377.chk" B after Tr= -0.052811 0.019495 -0.011064 Rot= 0.999999 -0.000281 -0.000227 0.001562 Ang= -0.18 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37086768. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 368. Iteration 1 A*A^-1 deviation from orthogonality is 3.55D-15 for 3396 688. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 368. Iteration 1 A^-1*A deviation from orthogonality is 1.90D-15 for 1939 1834. Restarting incremental Fock formation. Error on total polarization charges = 0.00973 SCF Done: E(RM06L) = -1754.61703983 A.U. after 21 cycles NFock= 21 Conv=0.51D-08 -V/T= 2.0065 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000208838 0.001452519 0.001799185 2 9 -0.001038235 -0.000898455 -0.001144964 3 9 0.001135955 0.001361023 0.002569534 4 8 -0.000272457 0.002180407 0.000529224 5 1 0.000391079 -0.000060235 0.000160783 6 7 0.000575825 -0.001031669 -0.001004571 7 7 0.000024044 0.001391697 0.001228706 8 7 -0.000111048 0.000703654 -0.002910383 9 7 -0.000233739 -0.000476576 0.001630743 10 7 -0.000029073 -0.000101149 0.000124911 11 6 -0.000555201 -0.001411782 0.002035412 12 6 -0.000143983 0.000528237 0.000203455 13 6 0.000685789 0.000025966 0.001408867 14 6 -0.000559052 -0.002354972 -0.001587053 15 6 0.001489182 0.000615339 0.001936320 16 6 -0.000167009 -0.000407465 -0.000744301 17 6 0.001072920 0.002491920 0.000919168 18 6 -0.000694588 -0.004177472 -0.000123088 19 6 0.001217074 0.005778311 0.000611559 20 6 -0.003127414 -0.005228873 -0.002958408 21 6 0.000025164 0.000206091 0.000148780 22 6 0.000164335 -0.001374621 -0.001865725 23 6 -0.000137677 -0.001574168 -0.002089538 24 6 0.000111851 0.002501435 0.000224685 25 6 -0.000015941 0.000064926 0.000251232 26 6 0.000148193 -0.000237502 -0.000531734 27 6 -0.000154226 0.000421488 0.000566802 28 6 0.000119759 -0.000646002 -0.000291858 29 6 -0.000147728 0.000369763 0.000441054 30 6 0.000182656 -0.000688888 -0.000553025 31 6 -0.000022157 0.000369235 0.000003005 32 1 -0.000103473 -0.000061399 0.000225041 33 1 -0.000080530 -0.000000442 -0.000175856 34 1 -0.000225582 0.000169980 -0.000193711 35 1 -0.000055905 -0.000023097 -0.000184343 36 1 0.000327547 0.000523108 -0.000386829 37 1 -0.000061116 -0.000057985 0.000018609 38 1 -0.000027166 0.000068302 0.000053077 39 1 -0.000004931 0.000030664 -0.000030313 40 1 0.000002838 -0.000081027 -0.000019997 41 1 -0.000024937 0.000124155 0.000000360 42 1 -0.000080620 -0.000444195 -0.000147571 43 1 0.000190740 -0.000040243 -0.000147243 ------------------------------------------------------------------- Cartesian Forces: Max 0.005778311 RMS 0.001232434 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003358847 RMS 0.000627757 Search for a local minimum. Step number 2 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -6.48D-04 DEPred=-6.41D-04 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 1.57D-01 DXNew= 5.0454D-01 4.7014D-01 Trust test= 1.01D+00 RLast= 1.57D-01 DXMaxT set to 4.70D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00228 0.00333 0.01085 0.01162 0.01220 Eigenvalues --- 0.01372 0.01395 0.01499 0.01566 0.01693 Eigenvalues --- 0.01753 0.01760 0.01800 0.01829 0.01919 Eigenvalues --- 0.02009 0.02044 0.02050 0.02100 0.02122 Eigenvalues --- 0.02131 0.02162 0.02167 0.02172 0.02172 Eigenvalues --- 0.02184 0.02209 0.02212 0.02216 0.02252 Eigenvalues --- 0.02283 0.02303 0.02383 0.02432 0.02451 Eigenvalues --- 0.02476 0.02539 0.04410 0.05506 0.05544 Eigenvalues --- 0.06995 0.07341 0.09311 0.12720 0.13662 Eigenvalues --- 0.15977 0.15989 0.15999 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16104 Eigenvalues --- 0.16661 0.17278 0.18318 0.22001 0.22004 Eigenvalues --- 0.22087 0.22969 0.23477 0.23482 0.23648 Eigenvalues --- 0.23742 0.24072 0.24479 0.24759 0.24895 Eigenvalues --- 0.24966 0.24979 0.24985 0.24998 0.24999 Eigenvalues --- 0.25000 0.26377 0.26508 0.27743 0.27905 Eigenvalues --- 0.33896 0.34219 0.34727 0.34828 0.35030 Eigenvalues --- 0.35100 0.35136 0.35157 0.35192 0.35337 Eigenvalues --- 0.35428 0.35593 0.35608 0.35811 0.36265 Eigenvalues --- 0.39530 0.41409 0.41592 0.42047 0.42280 Eigenvalues --- 0.42674 0.43566 0.44180 0.45133 0.45190 Eigenvalues --- 0.46110 0.46536 0.46668 0.46992 0.48262 Eigenvalues --- 0.48453 0.48916 0.50526 0.51271 0.51855 Eigenvalues --- 0.53131 0.53456 0.53713 0.55105 0.56120 Eigenvalues --- 0.58531 0.62391 1.22426 RFO step: Lambda=-1.46957145D-03 EMin= 2.28388000D-03 Quartic linear search produced a step of 0.04037. Iteration 1 RMS(Cart)= 0.10337395 RMS(Int)= 0.00562429 Iteration 2 RMS(Cart)= 0.00986587 RMS(Int)= 0.00005862 Iteration 3 RMS(Cart)= 0.00008167 RMS(Int)= 0.00004501 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00004501 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.38270 -0.00109 -0.00028 -0.01252 -0.01280 3.36990 R2 3.20081 -0.00151 -0.00053 -0.02051 -0.02105 3.17977 R3 2.54626 0.00178 0.00030 0.01236 0.01266 2.55892 R4 2.57967 0.00298 0.00032 0.01576 0.01609 2.59576 R5 1.82813 -0.00037 -0.00028 -0.00917 -0.00945 1.81868 R6 2.68455 -0.00217 -0.00014 -0.00972 -0.00986 2.67469 R7 2.57213 -0.00001 0.00004 0.00113 0.00116 2.57329 R8 2.49820 -0.00060 0.00029 0.00772 0.00801 2.50621 R9 2.57665 -0.00151 0.00007 -0.00108 -0.00101 2.57564 R10 2.50277 0.00022 0.00003 0.00128 0.00131 2.50408 R11 2.55272 0.00004 -0.00022 -0.00656 -0.00677 2.54595 R12 2.72541 0.00025 0.00019 0.00619 0.00638 2.73179 R13 2.53490 0.00136 0.00006 0.00461 0.00468 2.53957 R14 2.54229 -0.00077 -0.00011 -0.00479 -0.00490 2.53739 R15 2.20886 0.00009 0.00003 0.00109 0.00113 2.20998 R16 2.04390 -0.00024 -0.00012 -0.00440 -0.00453 2.03937 R17 2.04144 -0.00008 -0.00020 -0.00619 -0.00639 2.03505 R18 2.92824 0.00023 0.00005 0.00251 0.00257 2.93081 R19 2.05729 -0.00047 -0.00017 -0.00653 -0.00670 2.05059 R20 2.06525 0.00002 -0.00026 -0.00757 -0.00782 2.05743 R21 2.95550 -0.00043 0.00009 0.00105 0.00114 2.95664 R22 2.78800 -0.00029 -0.00000 -0.00100 -0.00100 2.78700 R23 2.63640 0.00057 -0.00008 -0.00113 -0.00125 2.63515 R24 2.63829 -0.00106 0.00006 -0.00063 -0.00052 2.63777 R25 2.62398 -0.00009 -0.00003 -0.00134 -0.00146 2.62253 R26 2.04712 -0.00017 -0.00016 -0.00513 -0.00529 2.04183 R27 2.64410 -0.00131 0.00004 -0.00179 -0.00179 2.64230 R28 2.59787 0.00243 0.00038 0.01649 0.01690 2.61477 R29 2.05719 0.00015 -0.00011 -0.00270 -0.00280 2.05439 R30 2.58261 0.00132 0.00015 0.00728 0.00751 2.59012 R31 2.61064 -0.00030 -0.00012 -0.00433 -0.00445 2.60618 R32 2.05025 0.00046 -0.00012 -0.00225 -0.00238 2.04787 R33 2.64454 0.00137 0.00025 0.01059 0.01084 2.65539 R34 2.04369 0.00006 -0.00018 -0.00505 -0.00523 2.03846 R35 2.76965 -0.00010 -0.00000 -0.00042 -0.00042 2.76923 R36 2.65118 -0.00000 0.00004 0.00130 0.00134 2.65252 R37 2.65307 -0.00041 0.00008 0.00131 0.00138 2.65446 R38 2.61533 0.00048 -0.00004 -0.00024 -0.00029 2.61504 R39 2.05063 -0.00007 -0.00024 -0.00738 -0.00762 2.04301 R40 2.65306 -0.00032 0.00005 0.00076 0.00081 2.65387 R41 2.04928 -0.00004 -0.00020 -0.00617 -0.00638 2.04291 R42 2.65332 -0.00000 0.00005 0.00138 0.00142 2.65475 R43 2.69129 0.00022 -0.00009 -0.00224 -0.00234 2.68895 R44 2.61419 0.00041 -0.00008 -0.00134 -0.00142 2.61277 R45 2.04991 -0.00009 -0.00019 -0.00590 -0.00608 2.04383 R46 2.04900 0.00007 -0.00019 -0.00544 -0.00563 2.04337 A1 1.54585 0.00060 -0.00001 0.00213 0.00210 1.54795 A2 1.89310 0.00022 0.00059 0.01892 0.01951 1.91261 A3 1.78655 -0.00149 0.00025 0.00093 0.00118 1.78773 A4 1.77971 -0.00168 0.00033 0.00200 0.00234 1.78205 A5 1.91217 0.00113 -0.00007 0.00267 0.00259 1.91476 A6 2.10477 -0.00039 0.00034 0.00878 0.00909 2.11386 A7 2.25714 -0.00073 -0.00022 -0.00941 -0.00969 2.24745 A8 1.95215 0.00011 -0.00022 -0.00552 -0.00575 1.94640 A9 2.01675 0.00180 -0.00041 -0.00354 -0.00396 2.01279 A10 2.14891 -0.00084 0.00021 0.00242 0.00263 2.15155 A11 2.11748 -0.00096 0.00020 0.00109 0.00128 2.11876 A12 1.92945 0.00025 -0.00010 -0.00203 -0.00212 1.92733 A13 2.21943 -0.00027 0.00020 0.00459 0.00479 2.22422 A14 2.13428 0.00002 -0.00010 -0.00260 -0.00271 2.13157 A15 1.94738 -0.00073 -0.00015 -0.00843 -0.00858 1.93880 A16 1.88328 0.00012 0.00023 0.00562 0.00587 1.88915 A17 1.91128 0.00012 -0.00011 -0.00298 -0.00310 1.90818 A18 1.92938 0.00023 0.00017 0.00572 0.00589 1.93527 A19 1.88240 0.00037 -0.00002 0.00264 0.00259 1.88499 A20 1.91003 -0.00010 -0.00012 -0.00268 -0.00280 1.90722 A21 1.81612 -0.00031 -0.00004 -0.00096 -0.00098 1.81514 A22 1.94091 0.00030 0.00022 0.01134 0.01156 1.95247 A23 1.95836 0.00044 0.00030 0.01176 0.01206 1.97043 A24 1.89880 0.00069 0.00003 0.00490 0.00479 1.90358 A25 1.93887 -0.00030 -0.00044 -0.01741 -0.01787 1.92101 A26 1.90872 -0.00077 -0.00008 -0.00938 -0.00954 1.89917 A27 2.08833 0.00123 -0.00010 0.00308 0.00290 2.09123 A28 2.11690 -0.00064 0.00028 0.00622 0.00640 2.12330 A29 2.07150 -0.00056 -0.00015 -0.00701 -0.00720 2.06430 A30 2.08254 -0.00036 -0.00018 -0.00789 -0.00823 2.07432 A31 2.12103 0.00047 -0.00003 0.00223 0.00217 2.12320 A32 2.07796 -0.00012 0.00026 0.00678 0.00702 2.08497 A33 2.06871 -0.00025 -0.00018 -0.00622 -0.00637 2.06234 A34 2.08969 -0.00034 0.00006 0.00028 0.00037 2.09005 A35 2.12421 0.00059 0.00014 0.00632 0.00633 2.13054 A36 2.05052 0.00127 0.00045 0.01974 0.02020 2.07072 A37 2.07725 -0.00074 -0.00024 -0.01124 -0.01151 2.06574 A38 2.15460 -0.00053 -0.00019 -0.00816 -0.00837 2.14622 A39 2.12863 -0.00336 -0.00106 -0.04537 -0.04620 2.08243 A40 2.06594 -0.00157 -0.00029 -0.01487 -0.01539 2.05055 A41 2.10858 -0.00082 -0.00051 -0.01825 -0.01900 2.08959 A42 2.10674 0.00243 0.00081 0.03495 0.03577 2.14251 A43 2.23472 0.00010 0.00001 0.00092 0.00092 2.23564 A44 2.04573 -0.00058 -0.00004 -0.00497 -0.00502 2.04071 A45 2.00252 0.00048 0.00002 0.00385 0.00385 2.00637 A46 1.96884 -0.00035 0.00018 0.00399 0.00415 1.97299 A47 2.18394 0.00006 0.00002 0.00061 0.00061 2.18456 A48 2.12887 0.00028 -0.00021 -0.00517 -0.00540 2.12347 A49 1.95256 0.00006 0.00008 0.00231 0.00235 1.95492 A50 2.09696 -0.00004 -0.00014 -0.00412 -0.00428 2.09268 A51 2.23357 -0.00002 0.00006 0.00196 0.00201 2.23559 A52 2.00502 -0.00041 -0.00003 -0.00265 -0.00269 2.00233 A53 2.09482 0.00059 0.00016 0.00727 0.00743 2.10226 A54 2.18334 -0.00018 -0.00013 -0.00462 -0.00475 2.17859 A55 2.11987 0.00005 -0.00021 -0.00602 -0.00623 2.11364 A56 2.08674 -0.00013 0.00007 0.00150 0.00157 2.08831 A57 2.07658 0.00008 0.00014 0.00452 0.00466 2.08123 A58 2.10780 -0.00005 -0.00009 -0.00292 -0.00301 2.10478 A59 2.10297 0.00007 0.00014 0.00451 0.00465 2.10762 A60 2.07242 -0.00002 -0.00005 -0.00159 -0.00164 2.07078 A61 2.09080 -0.00006 -0.00010 -0.00333 -0.00344 2.08736 A62 2.10078 0.00003 -0.00010 -0.00271 -0.00280 2.09797 A63 2.09161 0.00003 0.00020 0.00604 0.00624 2.09785 A64 2.09258 0.00008 0.00024 0.00763 0.00788 2.10046 A65 2.09404 0.00006 -0.00009 -0.00244 -0.00253 2.09151 A66 2.09656 -0.00015 -0.00015 -0.00519 -0.00534 2.09122 A67 2.09091 -0.00005 -0.00018 -0.00570 -0.00588 2.08503 A68 2.09073 0.00003 0.00021 0.00633 0.00653 2.09727 A69 2.10154 0.00002 -0.00003 -0.00063 -0.00065 2.10089 A70 2.10771 -0.00001 -0.00000 -0.00020 -0.00020 2.10751 A71 2.07507 0.00011 0.00020 0.00658 0.00677 2.08184 A72 2.10041 -0.00010 -0.00019 -0.00638 -0.00657 2.09384 A73 3.14497 -0.00032 0.00020 -0.01255 -0.01235 3.13262 A74 3.14208 -0.00002 0.00002 -0.00048 -0.00046 3.14162 D1 -0.02302 0.00034 -0.00042 0.01062 0.01022 -0.01280 D2 3.05982 0.00024 -0.00067 -0.00046 -0.00114 3.05868 D3 0.01430 -0.00036 0.00042 -0.01193 -0.01151 0.00279 D4 -3.14051 -0.00009 0.00023 -0.00058 -0.00039 -3.14090 D5 -2.99317 -0.00047 -0.00023 -0.01732 -0.01755 -3.01072 D6 -0.95185 0.00032 -0.00011 -0.00668 -0.00687 -0.95871 D7 1.19233 -0.00015 0.00017 -0.00200 -0.00177 1.19056 D8 0.00103 0.00017 -0.00015 0.00302 0.00289 0.00392 D9 3.13239 0.00009 -0.00015 -0.00075 -0.00091 3.13148 D10 -0.01066 -0.00015 0.00018 -0.00085 -0.00068 -0.01135 D11 3.13669 -0.00007 0.00029 0.00526 0.00554 -3.14095 D12 -0.01475 0.00000 0.00006 0.00294 0.00303 -0.01172 D13 -3.02477 0.00003 -0.00031 -0.01090 -0.01133 -3.03610 D14 0.00855 -0.00011 0.00005 -0.00379 -0.00376 0.00479 D15 -3.12301 -0.00003 0.00006 -0.00010 -0.00005 -3.12305 D16 0.01683 0.00012 -0.00017 -0.00138 -0.00155 0.01528 D17 -3.13019 0.00004 -0.00027 -0.00712 -0.00736 -3.13755 D18 3.01192 0.00015 0.00031 0.01595 0.01618 3.02810 D19 -0.13511 0.00007 0.00021 0.01021 0.01038 -0.12473 D20 1.71926 0.00003 0.00077 0.02387 0.02463 1.74388 D21 -0.40351 0.00013 0.00050 0.01829 0.01879 -0.38471 D22 -2.48118 0.00011 0.00058 0.01991 0.02050 -2.46068 D23 -1.26184 -0.00011 0.00029 0.00554 0.00581 -1.25603 D24 2.89858 -0.00001 0.00002 -0.00004 -0.00002 2.89856 D25 0.82090 -0.00003 0.00009 0.00158 0.00169 0.82259 D26 0.02536 -0.00021 0.00030 -0.00626 -0.00594 0.01942 D27 -3.05959 -0.00011 0.00053 0.00421 0.00476 -3.05484 D28 -0.01459 -0.00007 0.00003 -0.00302 -0.00298 -0.01758 D29 3.12929 0.00002 -0.00018 -0.00248 -0.00266 3.12663 D30 1.17822 0.00021 -0.00074 0.00699 0.00624 1.18446 D31 -0.89218 -0.00030 -0.00099 -0.00793 -0.00892 -0.90110 D32 -2.99418 0.00040 -0.00063 0.01134 0.01073 -2.98345 D33 -3.00911 0.00003 -0.00043 0.01236 0.01191 -2.99720 D34 1.20367 -0.00048 -0.00068 -0.00256 -0.00325 1.20042 D35 -0.89833 0.00022 -0.00033 0.01671 0.01640 -0.88193 D36 -0.92156 0.00027 -0.00049 0.01406 0.01355 -0.90800 D37 -2.99196 -0.00024 -0.00074 -0.00087 -0.00161 -2.99357 D38 1.18923 0.00045 -0.00039 0.01840 0.01804 1.20727 D39 -0.04845 -0.00061 0.00213 -0.15748 -0.15535 -0.20380 D40 -3.06651 -0.00079 0.00188 -0.17876 -0.17697 3.03971 D41 1.94175 -0.00042 0.00222 -0.14962 -0.14733 1.79442 D42 -1.07631 -0.00060 0.00196 -0.17090 -0.16894 -1.24526 D43 -2.22092 -0.00083 0.00165 -0.17368 -0.17198 -2.39290 D44 1.04420 -0.00101 0.00139 -0.19496 -0.19360 0.85060 D45 0.21531 -0.00017 -0.00042 -0.01559 -0.01605 0.19926 D46 -2.94986 -0.00021 -0.00072 -0.02639 -0.02712 -2.97698 D47 -1.80951 0.00013 -0.00028 -0.01060 -0.01078 -1.82030 D48 1.30851 0.00009 -0.00057 -0.02140 -0.02186 1.28665 D49 2.37755 -0.00004 0.00001 0.00037 0.00030 2.37785 D50 -0.78762 -0.00008 -0.00028 -0.01043 -0.01077 -0.79839 D51 -3.04033 0.00002 -0.00037 -0.01365 -0.01404 -3.05437 D52 0.03877 -0.00000 0.00043 0.00773 0.00813 0.04690 D53 -0.01906 0.00019 -0.00008 0.00799 0.00779 -0.01127 D54 3.06005 0.00017 0.00071 0.02937 0.02995 3.09000 D55 -0.00510 -0.00055 0.00015 -0.01967 -0.01960 -0.02469 D56 3.07050 0.00018 0.00016 0.01097 0.01105 3.08154 D57 -3.02432 -0.00085 -0.00010 -0.04144 -0.04157 -3.06589 D58 0.05127 -0.00013 -0.00010 -0.01080 -0.01092 0.04035 D59 3.13898 0.00005 -0.00039 -0.00961 -0.01000 3.12898 D60 -0.03909 -0.00003 0.00022 0.00247 0.00263 -0.03646 D61 0.05832 0.00005 -0.00115 -0.03031 -0.03151 0.02681 D62 -3.11975 -0.00004 -0.00054 -0.01823 -0.01888 -3.13863 D63 -3.11433 -0.00016 0.00049 0.00415 0.00460 -3.10973 D64 0.06918 -0.00009 0.00001 -0.00420 -0.00420 0.06498 D65 0.06416 -0.00008 -0.00012 -0.00794 -0.00809 0.05608 D66 -3.03551 -0.00001 -0.00060 -0.01629 -0.01689 -3.05240 D67 -0.03157 0.00012 -0.00008 0.00476 0.00469 -0.02688 D68 3.06609 0.00004 0.00042 0.01348 0.01389 3.07998 D69 3.04830 0.00069 0.00021 0.03620 0.03632 3.08461 D70 -0.02567 -0.00002 0.00019 0.00461 0.00481 -0.02086 D71 0.03523 0.00012 -0.00025 -0.00260 -0.00288 0.03235 D72 3.11297 -0.00001 -0.00051 -0.01433 -0.01484 3.09813 D73 -3.08328 0.00017 0.00004 0.00807 0.00811 -3.07516 D74 -0.00554 0.00004 -0.00023 -0.00365 -0.00385 -0.00939 D75 -0.00338 0.00034 -0.00035 0.01149 0.01114 0.00776 D76 3.13579 0.00025 -0.00013 0.01094 0.01082 -3.13658 D77 -3.13047 0.00005 -0.00014 -0.00089 -0.00105 -3.13153 D78 0.00870 -0.00004 0.00008 -0.00144 -0.00137 0.00732 D79 -3.11271 -0.00001 0.00018 0.00450 0.00469 -3.10802 D80 0.02621 -0.00001 0.00010 0.00272 0.00283 0.02905 D81 0.03143 0.00009 -0.00005 0.00509 0.00504 0.03647 D82 -3.11284 0.00009 -0.00013 0.00331 0.00318 -3.10966 D83 3.14018 -0.00000 -0.00009 -0.00241 -0.00249 3.13769 D84 0.00212 0.00000 -0.00007 -0.00167 -0.00174 0.00038 D85 0.00125 -0.00001 -0.00001 -0.00063 -0.00064 0.00061 D86 -3.13682 -0.00000 0.00001 0.00010 0.00012 -3.13670 D87 -3.13996 -0.00001 0.00009 0.00213 0.00223 -3.13774 D88 0.00114 0.00000 0.00007 0.00205 0.00213 0.00326 D89 -0.00098 -0.00000 0.00001 0.00037 0.00039 -0.00059 D90 3.14012 0.00001 -0.00001 0.00030 0.00029 3.14041 D91 -0.00076 0.00001 -0.00001 0.00023 0.00023 -0.00053 D92 -3.14072 0.00000 0.00001 0.00049 0.00050 -3.14021 D93 3.13737 0.00001 -0.00003 -0.00048 -0.00050 3.13687 D94 -0.00259 -0.00000 -0.00001 -0.00022 -0.00022 -0.00281 D95 -0.00002 -0.00000 0.00002 0.00043 0.00044 0.00043 D96 -3.14047 -0.00000 0.00003 0.00078 0.00082 -3.13965 D97 3.13995 0.00000 -0.00000 0.00016 0.00016 3.14011 D98 -0.00050 0.00000 0.00001 0.00052 0.00053 0.00003 D99 0.00028 -0.00001 -0.00001 -0.00068 -0.00069 -0.00041 D100 -3.14085 -0.00001 0.00001 -0.00011 -0.00011 -3.14095 D101 3.14073 -0.00001 -0.00003 -0.00103 -0.00106 3.13968 D102 -0.00039 -0.00001 -0.00001 -0.00047 -0.00048 -0.00087 D103 0.00022 0.00001 -0.00000 0.00027 0.00027 0.00049 D104 -3.14087 -0.00000 0.00002 0.00035 0.00036 -3.14051 D105 3.14135 0.00001 -0.00002 -0.00029 -0.00031 3.14104 D106 0.00026 -0.00000 -0.00000 -0.00022 -0.00022 0.00004 Item Value Threshold Converged? Maximum Force 0.003359 0.000002 NO RMS Force 0.000628 0.000001 NO Maximum Displacement 0.729468 0.000006 NO RMS Displacement 0.107420 0.000004 NO Predicted change in Energy=-8.821302D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.136926 5.352613 7.774748 2 9 0 0.279513 7.407754 0.897696 3 9 0 2.505342 10.152052 5.047611 4 8 0 2.564831 5.909451 5.039974 5 1 0 1.625781 5.698891 5.048119 6 7 0 4.957918 6.144903 1.672782 7 7 0 4.814312 8.192284 2.643077 8 7 0 4.634060 7.206785 3.567193 9 7 0 1.748923 7.744669 8.769625 10 7 0 0.166318 9.105277 16.086924 11 6 0 5.007075 7.498316 1.530804 12 6 0 4.712067 6.002517 2.968224 13 6 0 4.258850 7.518335 4.928046 14 6 0 2.737978 7.309958 5.149121 15 6 0 1.949709 8.082774 4.040373 16 6 0 1.399666 7.384285 2.966087 17 6 0 0.795877 8.099164 1.941235 18 6 0 0.684496 9.492595 1.973486 19 6 0 1.253708 10.179182 3.031391 20 6 0 1.879178 9.476788 4.028417 21 6 0 2.341720 7.836024 6.468711 22 6 0 2.051167 7.126662 7.615181 23 6 0 1.779331 5.521077 9.410317 24 6 0 1.607536 6.866944 9.775872 25 6 0 1.294818 7.333069 11.129523 26 6 0 1.183474 6.431187 12.199313 27 6 0 0.892275 6.883366 13.474342 28 6 0 0.707546 8.257508 13.697617 29 6 0 0.816489 9.170171 12.635201 30 6 0 1.107852 8.704981 11.366213 31 6 0 0.410270 8.728246 15.007108 32 1 0 5.201502 7.988201 0.589073 33 1 0 4.594576 5.082212 3.514989 34 1 0 1.465292 6.308049 2.896294 35 1 0 0.126486 9.984494 1.180690 36 1 0 2.297175 8.913647 6.574154 37 1 0 1.706126 4.646578 10.037619 38 1 0 1.327043 5.370721 12.045670 39 1 0 0.809237 6.183314 14.293928 40 1 0 0.674232 10.227874 12.810609 41 1 0 1.194586 9.400360 10.542718 42 1 0 4.542118 8.545844 5.131715 43 1 0 4.791618 6.856874 5.609213 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.414002 0.000000 3 F 5.532416 5.450438 0.000000 4 O 2.823501 4.962465 4.243025 0.000000 5 H 2.795654 4.686007 4.539193 0.962402 0.000000 6 N 6.769026 4.907446 5.784622 4.137667 4.763924 7 N 6.447183 4.922016 3.867017 4.002075 4.708287 8 N 5.232317 5.111622 3.923987 2.851993 3.676497 9 N 2.619592 8.014982 4.496783 4.236039 4.248527 10 N 9.330491 15.284208 11.332838 11.747394 11.644256 11 C 7.199210 4.770626 5.066450 4.561066 5.200249 12 C 5.491484 5.090118 5.139273 2.985202 3.734075 13 C 4.158921 5.664898 3.166315 2.338960 3.202788 14 C 3.329622 4.912049 2.853406 1.415384 1.960286 15 C 4.629729 3.622378 2.367524 2.470002 2.608329 16 C 5.272045 2.352347 3.635353 2.798884 2.688222 17 C 6.585729 1.354124 4.097095 4.186434 4.012827 18 C 7.273489 2.380734 3.633264 5.077197 4.973085 19 C 6.824608 3.630774 2.373281 4.897351 4.927336 20 C 5.577657 4.079368 1.373615 3.770844 3.921290 21 C 2.813362 5.955864 2.722184 2.408890 2.664205 22 C 1.783274 6.952868 3.993955 2.894330 2.968045 23 C 1.682659 8.847244 6.403611 4.457325 4.368520 24 C 2.564751 8.993226 5.827044 4.925640 4.869941 25 C 3.985708 10.282348 6.811878 6.381397 6.305834 26 C 4.652867 11.379691 8.169396 7.310027 7.202185 27 C 6.031396 12.602479 9.181290 8.653584 8.540623 28 C 6.749957 12.835235 9.035706 9.160658 9.066614 29 C 6.319914 11.881224 7.835040 8.448460 8.382634 30 C 5.019560 10.581057 6.631118 7.068173 7.015920 31 C 8.165983 14.171672 10.276582 10.579768 10.480263 32 H 8.244505 4.965696 5.641816 5.575280 6.157094 33 H 4.925312 5.556810 5.693602 2.670162 3.397723 34 H 5.016300 2.570956 4.526172 2.441973 2.242138 35 H 8.305287 2.596746 4.543139 6.119279 5.964167 36 H 3.761392 6.209738 1.976693 3.383865 3.621355 37 H 2.409286 9.653885 7.473231 5.225771 5.099895 38 H 4.347070 11.380867 8.557006 7.134573 7.011609 39 H 6.704665 13.462499 10.204021 9.422992 9.294428 40 H 7.160136 12.248525 7.976394 9.088780 9.037333 41 H 4.993388 9.891121 5.699064 6.659145 6.639083 42 H 4.792421 6.114897 2.595272 3.296763 4.076414 43 H 3.741621 6.546828 4.049773 2.486005 3.417349 6 7 8 9 10 6 N 0.000000 7 N 2.270212 0.000000 8 N 2.195740 1.362971 0.000000 9 N 7.951232 6.865243 5.973159 0.000000 10 N 15.475488 14.253927 13.427905 7.609123 0.000000 11 C 1.361728 1.325104 2.090697 7.942089 15.423874 12 C 1.326230 2.216135 1.347260 6.743261 14.226427 13 C 3.601632 2.446186 1.445602 4.594420 11.991153 14 C 4.286073 3.371931 2.471490 3.778261 11.378583 15 C 4.290706 3.189103 2.863039 4.745572 12.220695 16 C 3.983701 3.523777 3.294562 5.825196 13.290572 17 C 4.605844 4.080328 4.262832 6.903685 14.195391 18 C 5.436875 4.381158 4.833621 7.097588 14.128257 19 C 5.642907 4.095907 4.533101 6.252952 13.144680 20 C 5.111665 3.490577 3.599308 5.049382 12.185216 21 C 5.718857 4.569038 3.750942 2.377806 9.942504 22 C 6.687687 5.787256 4.802495 1.343885 8.901573 23 C 8.388208 7.883020 6.718124 2.314255 7.747605 24 C 8.798095 7.932005 6.915419 1.342730 6.849571 25 C 10.210778 9.227397 8.267727 2.438184 5.384242 26 C 11.186432 10.373336 9.328536 3.715876 4.826891 27 C 12.504064 11.593616 10.595147 4.859017 3.505636 28 C 12.927700 11.792906 10.915448 5.062862 2.592379 29 C 12.102823 10.806545 10.032821 4.224236 3.513022 30 C 10.739628 9.491775 8.689271 2.841731 4.830304 31 C 14.323373 13.135909 12.289300 6.454890 1.169473 32 H 2.152093 2.100118 3.130782 8.882625 16.333533 33 H 2.157558 3.237447 2.125581 6.541989 13.922933 34 H 3.704327 3.851025 3.361387 6.053127 13.546385 35 H 6.190909 5.227457 5.807693 8.077193 14.932194 36 H 6.226472 4.723316 4.173275 2.546995 9.750388 37 H 9.098881 8.769954 7.549428 3.347806 7.671055 38 H 11.017233 10.417822 9.283968 4.067688 5.623693 39 H 13.285570 12.482745 11.434142 5.817110 3.487986 40 H 12.612368 11.165241 10.499902 4.863211 3.500349 41 H 10.170371 8.773038 8.080823 2.488466 5.646470 42 H 4.231031 2.528322 2.061373 4.655987 11.810046 43 H 4.003755 3.252968 2.077765 4.475978 11.671809 11 12 13 14 15 11 C 0.000000 12 C 2.095381 0.000000 13 C 3.478720 2.518732 0.000000 14 C 4.275102 3.219120 1.550918 0.000000 15 C 3.998376 3.620440 2.537457 1.564588 0.000000 16 C 3.884127 3.589051 3.470185 2.561687 1.394462 17 C 4.273601 4.559296 4.609836 3.832119 2.395408 18 C 4.780984 5.421390 5.040152 4.366389 2.803637 19 C 4.850419 5.422985 4.439401 3.862678 2.428454 20 C 4.464993 4.606498 3.210562 2.586246 1.395849 21 C 5.621485 4.608004 2.479912 1.474817 2.472121 22 C 6.774596 5.471590 3.499709 2.566468 3.701850 23 C 8.741541 7.094596 5.497983 4.719841 5.952111 24 C 8.940729 7.531893 5.563739 4.783407 5.872927 25 C 10.292889 8.947332 6.875909 6.152110 7.158700 26 C 11.383136 9.891801 7.969389 7.272822 8.359615 27 C 12.647444 11.213618 9.207399 8.538027 9.568517 28 C 12.926471 11.672234 9.490180 8.837268 9.738371 29 C 11.985982 10.893118 8.601085 7.949460 8.737145 30 C 10.648720 9.529947 7.265460 6.576901 7.400256 31 C 14.291749 13.071716 10.856470 10.227887 11.093051 32 H 1.079187 3.137331 4.464980 5.227140 4.742844 33 H 3.153523 1.076902 2.836219 3.328692 4.034194 34 H 3.978131 3.261912 3.660161 2.774668 2.166385 35 H 5.488516 6.330795 6.099266 5.451741 3.888248 36 H 5.897635 5.225812 2.916288 2.190171 2.689076 37 H 9.560051 7.800679 6.393053 5.661778 6.916194 38 H 11.341592 9.708634 7.991765 7.301628 8.475124 39 H 13.499941 11.980665 10.069849 9.413654 10.490187 40 H 12.387817 11.446847 9.073362 8.454093 9.118407 41 H 9.968322 9.016151 6.667554 5.986881 6.677331 42 H 3.778896 3.343365 1.085125 2.186925 2.850622 43 H 4.134162 2.776883 1.088743 2.152767 3.469948 16 17 18 19 20 16 C 0.000000 17 C 1.387781 0.000000 18 C 2.437560 1.398247 0.000000 19 C 2.799467 2.392597 1.383679 0.000000 20 C 2.395213 2.725384 2.377027 1.370631 0.000000 21 C 3.655121 4.791337 5.069287 4.299922 2.976758 22 C 4.701584 5.891959 6.268504 5.564615 4.291567 23 C 6.718913 7.962469 8.501652 7.916118 6.680006 24 C 6.832570 7.972370 8.283916 7.522242 6.318094 25 C 8.164269 9.233660 9.427038 8.583809 7.440612 26 C 9.284804 10.400026 10.685913 9.904706 8.747756 27 C 10.532415 11.597414 11.794954 10.956653 9.845065 28 C 10.789220 11.757780 11.789029 10.851705 9.815946 29 C 9.849936 10.747483 10.667406 9.666563 8.677561 30 C 8.508319 9.449579 9.435193 8.465447 7.418482 31 C 12.156122 13.086690 13.058894 12.092741 11.101786 32 H 4.524253 4.609792 4.958139 5.133263 5.008274 33 H 3.975963 5.099884 6.092326 6.113458 5.191271 34 H 1.080492 2.137369 3.406252 3.879264 3.390267 35 H 3.401429 2.140322 1.087136 2.175691 3.382196 36 H 4.020276 4.937734 4.909385 3.904045 2.640573 37 H 7.589171 8.848748 9.463501 8.938770 7.711769 38 H 9.300459 10.479797 10.901908 10.216844 9.024466 39 H 11.406617 12.500388 12.757750 11.958648 10.833858 40 H 10.272626 11.076529 10.862043 9.796492 8.896231 41 H 7.842956 8.708478 8.584896 7.551827 6.550621 42 H 3.989256 4.940952 5.074642 4.229987 3.029055 43 H 4.332392 5.564468 6.085556 5.495426 4.224355 21 22 23 24 25 21 C 0.000000 22 C 1.379133 0.000000 23 C 3.785275 2.423699 0.000000 24 C 3.523557 2.221001 1.405170 0.000000 25 C 4.803346 3.600732 2.544354 1.465413 0.000000 26 C 6.012895 4.717081 2.993634 2.498556 1.403653 27 C 7.217154 5.977624 4.377099 3.767035 2.421250 28 C 7.423291 6.330889 5.197857 4.257198 2.791878 29 C 6.490908 5.558864 4.964155 3.755846 2.422975 30 C 5.124748 4.177460 3.796532 2.481380 1.404678 31 C 8.799476 7.739393 6.594265 5.680116 4.214808 32 H 6.540003 7.748099 9.778154 9.928296 11.260215 33 H 4.624209 5.240255 6.547755 7.162843 8.598597 34 H 3.983089 4.825067 6.568900 6.903708 8.298541 35 H 6.122610 7.298923 9.506880 9.262277 10.362159 36 H 1.083686 2.082684 4.452137 3.862071 4.924868 37 H 4.828421 3.483974 1.078709 2.237913 2.928935 38 H 6.181404 4.820469 2.678107 2.733010 2.165912 39 H 8.143340 6.858423 5.022877 4.638692 3.401645 40 H 6.980053 6.205316 5.910767 4.623477 3.404567 41 H 4.512272 3.804459 4.083271 2.678951 2.151297 42 H 2.670797 3.792956 5.923567 5.744447 6.927444 43 H 2.774792 3.406869 5.030568 5.243998 6.551960 26 27 28 29 30 26 C 0.000000 27 C 1.383821 0.000000 28 C 2.409745 1.404365 0.000000 29 C 2.797626 2.437083 1.404831 0.000000 30 C 2.422791 2.794452 2.407472 1.382616 0.000000 31 C 3.709182 2.446483 1.422931 2.446682 3.707193 32 H 12.384123 13.631590 13.860089 12.873795 11.550691 33 H 9.427239 10.776822 11.352419 10.684738 9.323272 34 H 9.308102 10.609168 11.001961 10.171480 8.809800 35 H 11.625544 12.701862 12.648857 11.504133 10.312377 36 H 6.248628 7.328600 7.328108 6.244560 4.941847 37 H 2.851476 4.180507 5.237515 5.291671 4.312044 38 H 1.081113 2.125611 3.383230 3.878664 3.409838 39 H 2.142173 1.081060 2.160604 3.416540 3.875499 40 H 3.879155 3.416697 2.161073 1.081546 2.143248 41 H 3.400062 3.875702 3.390679 2.138792 1.081304 42 H 8.105752 9.256598 9.389450 8.400739 7.119584 43 H 7.525246 8.778714 9.168625 8.397470 7.080160 31 32 33 34 35 31 C 0.000000 32 H 15.211288 0.000000 33 H 12.762083 4.168227 0.000000 34 H 12.395251 4.701642 3.417291 0.000000 35 H 13.886271 5.485525 7.031724 4.272229 0.000000 36 H 8.643465 6.716603 5.414466 4.583430 5.911689 37 H 6.560112 10.614099 7.146861 7.336008 10.461061 38 H 4.569853 12.374015 9.139613 9.198303 11.864908 39 H 2.672916 14.504229 11.477227 11.417182 13.670119 40 H 2.672671 13.224154 11.324994 10.690390 11.645354 41 H 4.582320 10.822413 8.921620 8.252483 9.440849 42 H 10.706485 4.623996 3.822734 4.412674 6.097387 43 H 10.536539 5.162336 2.752095 4.327307 7.152432 36 37 38 39 40 36 H 0.000000 37 H 5.527459 0.000000 38 H 6.590218 2.168030 0.000000 39 H 8.322475 4.613256 2.446037 0.000000 40 H 6.576816 6.317052 4.960164 4.310097 0.000000 41 H 4.147541 4.807831 4.302836 4.956759 2.469590 42 H 2.693637 6.878591 8.259594 10.171632 8.761004 43 H 3.373970 5.832362 7.459216 9.577960 8.954139 41 42 43 41 H 0.000000 42 H 6.419901 0.000000 43 H 6.614184 1.772816 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): 0.3497611 0.0572744 0.0542298 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 2810.4060183427 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.98D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-17377.chk" B after Tr= 0.035762 -0.008394 0.003931 Rot= 0.999998 -0.000176 0.000031 -0.001787 Ang= -0.21 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36918192. Iteration 1 A*A^-1 deviation from unit magnitude is 4.66D-15 for 2155. Iteration 1 A*A^-1 deviation from orthogonality is 1.92D-15 for 2296 2121. Iteration 1 A^-1*A deviation from unit magnitude is 4.66D-15 for 2155. Iteration 1 A^-1*A deviation from orthogonality is 2.78D-15 for 2789 1236. EnCoef did 100 forward-backward iterations Restarting incremental Fock formation. Error on total polarization charges = 0.00969 SCF Done: E(RM06L) = -1754.61483590 A.U. after 25 cycles NFock= 25 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 0.000418488 -0.000619729 -0.002304054 2 9 -0.000265214 0.001515040 0.001577131 3 9 0.003639725 0.005292621 -0.003555206 4 8 0.004447360 0.000856089 -0.000377399 5 1 -0.004948507 0.000560606 -0.001062869 6 7 -0.000269368 -0.001684777 0.001271153 7 7 -0.000857683 0.003167690 0.001827482 8 7 0.000898872 0.002892152 -0.000754508 9 7 -0.000363000 -0.001753258 0.001741912 10 7 0.000252544 -0.000025808 -0.001271420 11 6 -0.000895572 -0.004152291 0.006201952 12 6 0.001794897 0.001700156 -0.006034922 13 6 -0.001896197 -0.000638421 -0.004579443 14 6 -0.002402482 0.002545836 0.000141109 15 6 0.000607730 0.001579782 0.001538851 16 6 -0.000541025 0.000912347 0.000288792 17 6 0.000538814 0.000798414 -0.001715936 18 6 0.001259998 -0.001800427 0.000650324 19 6 -0.001043734 -0.002889502 -0.001289021 20 6 -0.000325580 -0.001536417 -0.000260829 21 6 -0.000484419 -0.003613589 0.004465544 22 6 0.001765489 0.001074784 -0.002668849 23 6 -0.000388198 0.001825113 0.001756702 24 6 -0.000332083 0.000063340 0.000381176 25 6 0.000124670 -0.000357633 -0.000425172 26 6 -0.000339368 0.003610549 -0.000097251 27 6 0.000134984 0.002624853 -0.002096250 28 6 -0.000129658 0.000530325 0.000341969 29 6 0.000399077 -0.003887288 0.000171291 30 6 0.000112273 -0.002217925 0.000426317 31 6 -0.000594766 -0.000013873 0.002892086 32 1 0.000108167 0.000604907 -0.001181304 33 1 -0.000412058 -0.002329448 0.000365231 34 1 0.000452333 -0.002351299 0.000212604 35 1 -0.000771842 0.000697244 -0.001093391 36 1 -0.000742636 -0.002386141 0.001402210 37 1 -0.000369291 -0.001344027 0.001646940 38 1 0.000408023 -0.002441742 -0.000711441 39 1 -0.000307635 -0.000887324 0.002098835 40 1 -0.000369585 0.001822446 0.000835976 41 1 0.000322332 0.000810246 -0.002152227 42 1 0.000062987 0.003032956 -0.000311334 43 1 0.001301137 -0.001586578 0.001707241 ------------------------------------------------------------------- Cartesian Forces: Max 0.006201952 RMS 0.001939199 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.014318189 RMS 0.002368140 Search for a local minimum. Step number 3 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 3 2 DE= 2.20D-03 DEPred=-8.82D-04 R=-2.50D+00 Trust test=-2.50D+00 RLast= 4.42D-01 DXMaxT set to 2.35D-01 ITU= -1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00231 0.00952 0.01096 0.01164 0.01219 Eigenvalues --- 0.01390 0.01436 0.01488 0.01570 0.01681 Eigenvalues --- 0.01753 0.01766 0.01801 0.01828 0.01922 Eigenvalues --- 0.02011 0.02044 0.02050 0.02121 0.02123 Eigenvalues --- 0.02130 0.02164 0.02171 0.02171 0.02180 Eigenvalues --- 0.02198 0.02208 0.02209 0.02212 0.02262 Eigenvalues --- 0.02283 0.02322 0.02420 0.02439 0.02474 Eigenvalues --- 0.02517 0.03071 0.04455 0.05504 0.06577 Eigenvalues --- 0.06966 0.07353 0.09244 0.12527 0.12879 Eigenvalues --- 0.15990 0.15994 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16007 0.16104 Eigenvalues --- 0.16451 0.17405 0.18908 0.22003 0.22034 Eigenvalues --- 0.22122 0.22972 0.23478 0.23518 0.23648 Eigenvalues --- 0.23736 0.24071 0.24648 0.24856 0.24956 Eigenvalues --- 0.24961 0.24992 0.24998 0.25000 0.25000 Eigenvalues --- 0.26377 0.26415 0.26862 0.27746 0.32832 Eigenvalues --- 0.34190 0.34337 0.34758 0.34838 0.35040 Eigenvalues --- 0.35136 0.35148 0.35171 0.35304 0.35407 Eigenvalues --- 0.35589 0.35606 0.35764 0.36263 0.37766 Eigenvalues --- 0.39533 0.41383 0.41456 0.41792 0.42313 Eigenvalues --- 0.43448 0.43972 0.44230 0.45131 0.45338 Eigenvalues --- 0.46114 0.46462 0.46666 0.46973 0.48098 Eigenvalues --- 0.48461 0.48729 0.50443 0.51237 0.51769 Eigenvalues --- 0.53136 0.53610 0.53811 0.55019 0.56191 Eigenvalues --- 0.58521 0.62395 1.22449 RFO step: Lambda=-4.20413684D-04 EMin= 2.31007194D-03 Quartic linear search produced a step of -0.78546. Iteration 1 RMS(Cart)= 0.09036508 RMS(Int)= 0.00399584 Iteration 2 RMS(Cart)= 0.00668532 RMS(Int)= 0.00002996 Iteration 3 RMS(Cart)= 0.00003351 RMS(Int)= 0.00002515 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002515 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.36990 0.00107 0.01005 -0.00620 0.00385 3.37375 R2 3.17977 0.00342 0.01653 -0.00756 0.00897 3.18873 R3 2.55892 -0.00189 -0.00994 0.00554 -0.00441 2.55452 R4 2.59576 0.00162 -0.01264 0.01004 -0.00259 2.59316 R5 1.81868 0.00469 0.00742 -0.00131 0.00611 1.82478 R6 2.67469 -0.00123 0.00774 -0.00787 -0.00013 2.67456 R7 2.57329 -0.00069 -0.00091 0.00000 -0.00090 2.57239 R8 2.50621 -0.00463 -0.00630 -0.00024 -0.00654 2.49967 R9 2.57564 -0.00270 0.00079 -0.00391 -0.00312 2.57252 R10 2.50408 0.00002 -0.00103 0.00066 -0.00036 2.50373 R11 2.54595 0.00299 0.00532 -0.00059 0.00472 2.55068 R12 2.73179 -0.00155 -0.00501 0.00148 -0.00353 2.72826 R13 2.53957 0.00141 -0.00367 0.00399 0.00032 2.53989 R14 2.53739 0.00003 0.00385 -0.00253 0.00132 2.53871 R15 2.20998 -0.00124 -0.00089 0.00015 -0.00073 2.20925 R16 2.03937 0.00133 0.00356 -0.00104 0.00252 2.04189 R17 2.03505 0.00222 0.00502 -0.00063 0.00439 2.03944 R18 2.93081 0.00019 -0.00202 0.00158 -0.00044 2.93037 R19 2.05059 0.00283 0.00526 -0.00128 0.00398 2.05457 R20 2.05743 0.00267 0.00614 -0.00041 0.00573 2.06316 R21 2.95664 0.00189 -0.00090 0.00041 -0.00049 2.95615 R22 2.78700 0.00332 0.00079 0.00103 0.00182 2.78882 R23 2.63515 0.00175 0.00098 0.00151 0.00252 2.63767 R24 2.63777 0.00347 0.00041 -0.00036 0.00003 2.63780 R25 2.62253 -0.00018 0.00114 -0.00089 0.00031 2.62283 R26 2.04183 0.00236 0.00415 -0.00044 0.00372 2.04555 R27 2.64230 -0.00378 0.00141 -0.00500 -0.00356 2.63874 R28 2.61477 -0.00184 -0.01328 0.00811 -0.00520 2.60957 R29 2.05439 0.00151 0.00220 0.00055 0.00275 2.05714 R30 2.59012 0.00080 -0.00590 0.00484 -0.00110 2.58901 R31 2.60618 0.00093 0.00350 -0.00135 0.00214 2.60833 R32 2.04787 -0.00221 0.00187 -0.00084 0.00103 2.04890 R33 2.65539 -0.00082 -0.00852 0.00514 -0.00338 2.65201 R34 2.03846 0.00207 0.00410 -0.00003 0.00407 2.04254 R35 2.76923 -0.00013 0.00033 -0.00045 -0.00011 2.76912 R36 2.65252 -0.00064 -0.00106 0.00006 -0.00099 2.65153 R37 2.65446 -0.00157 -0.00109 -0.00117 -0.00225 2.65220 R38 2.61504 0.00130 0.00022 0.00138 0.00160 2.61664 R39 2.04301 0.00255 0.00598 -0.00072 0.00526 2.04827 R40 2.65387 -0.00115 -0.00063 -0.00095 -0.00159 2.65228 R41 2.04291 0.00219 0.00501 -0.00052 0.00449 2.04740 R42 2.65475 -0.00063 -0.00112 0.00009 -0.00103 2.65372 R43 2.68895 0.00155 0.00184 0.00061 0.00245 2.69140 R44 2.61277 0.00162 0.00112 0.00108 0.00220 2.61496 R45 2.04383 0.00197 0.00478 -0.00069 0.00409 2.04791 R46 2.04337 0.00219 0.00442 -0.00003 0.00439 2.04776 A1 1.54795 0.00075 -0.00165 0.00318 0.00151 1.54946 A2 1.91261 -0.00278 -0.01533 0.00289 -0.01244 1.90017 A3 1.78773 -0.00212 -0.00093 -0.00720 -0.00813 1.77960 A4 1.78205 -0.00352 -0.00184 -0.00874 -0.01059 1.77146 A5 1.91476 0.00117 -0.00203 0.00568 0.00366 1.91841 A6 2.11386 -0.00255 -0.00714 -0.00083 -0.00794 2.10592 A7 2.24745 0.00138 0.00761 -0.00383 0.00383 2.25128 A8 1.94640 0.00213 0.00451 0.00100 0.00550 1.95190 A9 2.01279 0.00388 0.00311 0.00949 0.01260 2.02539 A10 2.15155 -0.00194 -0.00207 -0.00424 -0.00631 2.14524 A11 2.11876 -0.00194 -0.00101 -0.00528 -0.00629 2.11247 A12 1.92733 0.00059 0.00167 0.00074 0.00239 1.92972 A13 2.22422 -0.00115 -0.00376 -0.00128 -0.00502 2.21920 A14 2.13157 0.00056 0.00213 0.00050 0.00265 2.13422 A15 1.93880 0.00253 0.00674 -0.00325 0.00348 1.94228 A16 1.88915 -0.00116 -0.00461 -0.00201 -0.00664 1.88251 A17 1.90818 -0.00046 0.00244 0.00046 0.00288 1.91107 A18 1.93527 -0.00130 -0.00463 -0.00034 -0.00497 1.93030 A19 1.88499 -0.00027 -0.00203 0.00449 0.00247 1.88746 A20 1.90722 0.00066 0.00220 0.00071 0.00293 1.91015 A21 1.81514 0.00442 0.00077 0.00079 0.00156 1.81670 A22 1.95247 -0.00409 -0.00908 -0.00227 -0.01132 1.94115 A23 1.97043 -0.00496 -0.00948 -0.00302 -0.01245 1.95798 A24 1.90358 -0.00456 -0.00376 0.00141 -0.00236 1.90122 A25 1.92101 -0.00063 0.01404 -0.00532 0.00868 1.92968 A26 1.89917 0.00930 0.00749 0.00794 0.01545 1.91462 A27 2.09123 -0.01196 -0.00228 -0.00539 -0.00765 2.08358 A28 2.12330 0.01432 -0.00503 0.01148 0.00646 2.12976 A29 2.06430 -0.00247 0.00565 -0.00603 -0.00036 2.06394 A30 2.07432 0.00252 0.00646 -0.00189 0.00470 2.07902 A31 2.12320 -0.00173 -0.00171 0.00148 -0.00021 2.12299 A32 2.08497 -0.00077 -0.00551 0.00081 -0.00469 2.08029 A33 2.06234 0.00098 0.00500 -0.00141 0.00354 2.06588 A34 2.09005 -0.00084 -0.00029 -0.00144 -0.00177 2.08828 A35 2.13054 -0.00016 -0.00497 0.00274 -0.00218 2.12837 A36 2.07072 -0.00094 -0.01586 0.00929 -0.00658 2.06414 A37 2.06574 0.00050 0.00904 -0.00555 0.00350 2.06924 A38 2.14622 0.00046 0.00658 -0.00363 0.00296 2.14918 A39 2.08243 0.00391 0.03629 -0.02059 0.01558 2.09800 A40 2.05055 0.00788 0.01209 -0.00355 0.00860 2.05915 A41 2.08959 -0.00511 0.01492 -0.01299 0.00201 2.09159 A42 2.14251 -0.00289 -0.02810 0.01655 -0.01160 2.13091 A43 2.23564 -0.00318 -0.00072 -0.00244 -0.00315 2.23249 A44 2.04071 0.00343 0.00394 -0.00054 0.00342 2.04413 A45 2.00637 -0.00026 -0.00302 0.00285 -0.00017 2.00620 A46 1.97299 -0.00208 -0.00326 -0.00161 -0.00488 1.96811 A47 2.18456 0.00073 -0.00048 0.00085 0.00038 2.18494 A48 2.12347 0.00137 0.00424 0.00061 0.00487 2.12833 A49 1.95492 -0.00062 -0.00185 -0.00001 -0.00186 1.95306 A50 2.09268 0.00091 0.00336 -0.00010 0.00328 2.09596 A51 2.23559 -0.00029 -0.00158 0.00014 -0.00143 2.23416 A52 2.00233 -0.00017 0.00211 -0.00237 -0.00027 2.00206 A53 2.10226 -0.00059 -0.00584 0.00362 -0.00222 2.10004 A54 2.17859 0.00076 0.00373 -0.00127 0.00246 2.18105 A55 2.11364 0.00171 0.00489 -0.00005 0.00484 2.11848 A56 2.08831 -0.00085 -0.00123 -0.00075 -0.00198 2.08633 A57 2.08123 -0.00086 -0.00366 0.00080 -0.00286 2.07837 A58 2.10478 0.00059 0.00237 -0.00047 0.00190 2.10668 A59 2.10762 -0.00067 -0.00365 0.00086 -0.00279 2.10483 A60 2.07078 0.00007 0.00129 -0.00039 0.00090 2.07167 A61 2.08736 0.00068 0.00270 -0.00053 0.00217 2.08953 A62 2.09797 0.00038 0.00220 -0.00002 0.00218 2.10015 A63 2.09785 -0.00106 -0.00490 0.00056 -0.00435 2.09350 A64 2.10046 -0.00164 -0.00619 0.00103 -0.00515 2.09531 A65 2.09151 0.00046 0.00199 -0.00006 0.00193 2.09343 A66 2.09122 0.00118 0.00420 -0.00097 0.00323 2.09445 A67 2.08503 0.00121 0.00462 -0.00069 0.00393 2.08896 A68 2.09727 -0.00116 -0.00513 0.00062 -0.00451 2.09275 A69 2.10089 -0.00006 0.00051 0.00007 0.00059 2.10147 A70 2.10751 0.00001 0.00016 -0.00014 0.00002 2.10752 A71 2.08184 -0.00081 -0.00532 0.00141 -0.00391 2.07793 A72 2.09384 0.00079 0.00516 -0.00127 0.00390 2.09773 A73 3.13262 0.00087 0.00970 -0.00918 0.00051 3.13313 A74 3.14162 0.00001 0.00036 -0.00097 -0.00061 3.14101 D1 -0.01280 -0.00003 -0.00803 0.02250 0.01444 0.00164 D2 3.05868 0.00042 0.00090 0.02000 0.02087 3.07955 D3 0.00279 0.00009 0.00904 -0.02350 -0.01449 -0.01170 D4 -3.14090 -0.00009 0.00031 -0.00715 -0.00683 3.13546 D5 -3.01072 0.00212 0.01378 -0.00129 0.01250 -2.99822 D6 -0.95871 -0.00271 0.00539 -0.00028 0.00511 -0.95361 D7 1.19056 0.00271 0.00139 0.00621 0.00760 1.19816 D8 0.00392 -0.00005 -0.00227 0.00637 0.00409 0.00801 D9 3.13148 0.00015 0.00071 0.00392 0.00464 3.13611 D10 -0.01135 -0.00000 0.00054 -0.00517 -0.00460 -0.01595 D11 -3.14095 -0.00018 -0.00435 -0.00172 -0.00604 3.13619 D12 -0.01172 -0.00008 -0.00238 0.00117 -0.00122 -0.01295 D13 -3.03610 -0.00024 0.00890 -0.00694 0.00205 -3.03405 D14 0.00479 0.00010 0.00295 -0.00478 -0.00182 0.00297 D15 -3.12305 -0.00010 0.00004 -0.00239 -0.00235 -3.12540 D16 0.01528 0.00010 0.00122 0.00279 0.00403 0.01931 D17 -3.13755 0.00025 0.00578 -0.00045 0.00533 -3.13223 D18 3.02810 -0.00008 -0.01271 0.01205 -0.00062 3.02749 D19 -0.12473 0.00007 -0.00815 0.00880 0.00068 -0.12405 D20 1.74388 -0.00069 -0.01934 0.00527 -0.01407 1.72982 D21 -0.38471 0.00009 -0.01476 0.00906 -0.00570 -0.39042 D22 -2.46068 0.00024 -0.01610 0.00912 -0.00699 -2.46767 D23 -1.25603 -0.00077 -0.00457 -0.00529 -0.00984 -1.26587 D24 2.89856 0.00001 0.00002 -0.00150 -0.00148 2.89708 D25 0.82259 0.00016 -0.00132 -0.00144 -0.00277 0.81982 D26 0.01942 -0.00001 0.00467 -0.01471 -0.01007 0.00934 D27 -3.05484 -0.00042 -0.00374 -0.01232 -0.01608 -3.07092 D28 -0.01758 0.00006 0.00234 -0.00353 -0.00120 -0.01878 D29 3.12663 0.00012 0.00209 0.00286 0.00493 3.13156 D30 1.18446 0.00018 -0.00490 0.03041 0.02552 1.20998 D31 -0.90110 0.00476 0.00701 0.03195 0.03895 -0.86215 D32 -2.98345 -0.00344 -0.00843 0.02458 0.01615 -2.96730 D33 -2.99720 -0.00045 -0.00935 0.02547 0.01613 -2.98107 D34 1.20042 0.00412 0.00256 0.02701 0.02956 1.22998 D35 -0.88193 -0.00408 -0.01288 0.01963 0.00676 -0.87517 D36 -0.90800 -0.00059 -0.01064 0.02895 0.01830 -0.88970 D37 -2.99357 0.00399 0.00126 0.03049 0.03174 -2.96183 D38 1.20727 -0.00421 -0.01417 0.02311 0.00893 1.21620 D39 -0.20380 0.00243 0.12202 -0.00084 0.12115 -0.08265 D40 3.03971 0.00388 0.13900 -0.00114 0.13789 -3.10558 D41 1.79442 0.00277 0.11572 -0.00032 0.11535 1.90977 D42 -1.24526 0.00423 0.13270 -0.00061 0.13210 -1.11316 D43 -2.39290 0.00486 0.13509 -0.00120 0.13388 -2.25902 D44 0.85060 0.00631 0.15206 -0.00149 0.15062 1.00123 D45 0.19926 0.00154 0.01260 -0.00280 0.00983 0.20910 D46 -2.97698 0.00161 0.02130 -0.00752 0.01380 -2.96318 D47 -1.82030 -0.00054 0.00847 0.00148 0.00995 -1.81035 D48 1.28665 -0.00047 0.01717 -0.00324 0.01392 1.30056 D49 2.37785 -0.00029 -0.00024 -0.00192 -0.00216 2.37569 D50 -0.79839 -0.00022 0.00846 -0.00664 0.00181 -0.79658 D51 -3.05437 -0.00052 0.01102 -0.00302 0.00795 -3.04642 D52 0.04690 0.00013 -0.00638 0.00893 0.00251 0.04941 D53 -0.01127 -0.00092 -0.00612 -0.00172 -0.00775 -0.01901 D54 3.09000 -0.00027 -0.02353 0.01024 -0.01319 3.07681 D55 -0.02469 0.00287 0.01539 0.00023 0.01565 -0.00904 D56 3.08154 -0.00130 -0.00868 0.00015 -0.00855 3.07299 D57 -3.06589 0.00486 0.03265 -0.00008 0.03263 -3.03326 D58 0.04035 0.00069 0.00858 -0.00016 0.00843 0.04878 D59 3.12898 0.00095 0.00785 0.00809 0.01596 -3.13825 D60 -0.03646 0.00026 -0.00206 0.00273 0.00068 -0.03578 D61 0.02681 0.00034 0.02475 -0.00361 0.02116 0.04798 D62 -3.13863 -0.00035 0.01483 -0.00897 0.00589 -3.13274 D63 -3.10973 -0.00018 -0.00361 -0.00644 -0.01003 -3.11977 D64 0.06498 -0.00051 0.00330 -0.00969 -0.00638 0.05860 D65 0.05608 0.00050 0.00635 -0.00100 0.00536 0.06144 D66 -3.05240 0.00017 0.01327 -0.00425 0.00902 -3.04338 D67 -0.02688 -0.00069 -0.00368 -0.00105 -0.00472 -0.03160 D68 3.07998 -0.00034 -0.01091 0.00233 -0.00856 3.07142 D69 3.08461 -0.00396 -0.02852 0.00169 -0.02676 3.05785 D70 -0.02086 0.00004 -0.00378 0.00157 -0.00224 -0.02311 D71 0.03235 0.00009 0.00226 0.00289 0.00516 0.03752 D72 3.09813 0.00045 0.01166 0.00010 0.01177 3.10990 D73 -3.07516 -0.00004 -0.00637 0.00759 0.00121 -3.07396 D74 -0.00939 0.00032 0.00303 0.00480 0.00781 -0.00157 D75 0.00776 -0.00012 -0.00875 0.02116 0.01241 0.02017 D76 -3.13658 -0.00018 -0.00850 0.01445 0.00594 -3.13063 D77 -3.13153 0.00008 0.00083 0.00315 0.00400 -3.12753 D78 0.00732 0.00001 0.00108 -0.00355 -0.00247 0.00485 D79 -3.10802 0.00002 -0.00368 0.00166 -0.00203 -3.11005 D80 0.02905 0.00007 -0.00222 0.00199 -0.00024 0.02881 D81 0.03647 0.00008 -0.00396 0.00873 0.00478 0.04124 D82 -3.10966 0.00013 -0.00250 0.00906 0.00657 -3.10309 D83 3.13769 0.00006 0.00196 -0.00008 0.00187 3.13956 D84 0.00038 0.00005 0.00136 0.00013 0.00149 0.00187 D85 0.00061 0.00002 0.00050 -0.00041 0.00009 0.00070 D86 -3.13670 -0.00000 -0.00009 -0.00020 -0.00029 -3.13699 D87 -3.13774 -0.00008 -0.00175 -0.00039 -0.00214 -3.13988 D88 0.00326 -0.00004 -0.00167 0.00032 -0.00135 0.00191 D89 -0.00059 -0.00002 -0.00030 -0.00007 -0.00037 -0.00096 D90 3.14041 0.00002 -0.00023 0.00065 0.00042 3.14083 D91 -0.00053 0.00001 -0.00018 0.00052 0.00034 -0.00019 D92 -3.14021 -0.00001 -0.00040 0.00015 -0.00025 -3.14046 D93 3.13687 0.00002 0.00039 0.00031 0.00070 3.13757 D94 -0.00281 0.00000 0.00017 -0.00006 0.00012 -0.00270 D95 0.00043 -0.00002 -0.00035 -0.00014 -0.00049 -0.00006 D96 -3.13965 -0.00004 -0.00064 -0.00019 -0.00083 -3.14049 D97 3.14011 -0.00000 -0.00012 0.00023 0.00010 3.14021 D98 0.00003 -0.00001 -0.00042 0.00018 -0.00024 -0.00021 D99 -0.00041 0.00002 0.00054 -0.00033 0.00021 -0.00020 D100 -3.14095 -0.00001 0.00008 -0.00041 -0.00032 -3.14128 D101 3.13968 0.00003 0.00083 -0.00028 0.00055 3.14023 D102 -0.00087 -0.00000 0.00037 -0.00036 0.00002 -0.00085 D103 0.00049 0.00000 -0.00021 0.00043 0.00022 0.00072 D104 -3.14051 -0.00003 -0.00028 -0.00029 -0.00057 -3.14108 D105 3.14104 0.00003 0.00025 0.00051 0.00076 -3.14139 D106 0.00004 -0.00000 0.00017 -0.00021 -0.00004 -0.00000 Item Value Threshold Converged? Maximum Force 0.014318 0.000002 NO RMS Force 0.002368 0.000001 NO Maximum Displacement 0.584584 0.000006 NO RMS Displacement 0.092155 0.000004 NO Predicted change in Energy=-5.263665D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.181074 5.362131 7.779928 2 9 0 0.045809 7.321736 1.071494 3 9 0 2.814690 10.181602 4.796943 4 8 0 2.568044 5.935068 5.059878 5 1 0 1.620576 5.748765 5.066628 6 7 0 4.939952 6.208356 1.638763 7 7 0 4.809127 8.242514 2.657274 8 7 0 4.640554 7.235351 3.557494 9 7 0 1.776624 7.743208 8.788744 10 7 0 0.095815 9.086334 16.089071 11 6 0 4.985439 7.564700 1.532605 12 6 0 4.707773 6.042037 2.930331 13 6 0 4.281366 7.523408 4.925839 14 6 0 2.760317 7.333653 5.160421 15 6 0 1.975390 8.094951 4.041747 16 6 0 1.298840 7.365706 3.062598 17 6 0 0.700365 8.042713 2.009092 18 6 0 0.718505 9.436165 1.920848 19 6 0 1.417673 10.143089 2.879171 20 6 0 2.040595 9.482587 3.905200 21 6 0 2.370959 7.855871 6.484660 22 6 0 2.086633 7.138554 7.629104 23 6 0 1.791941 5.516419 9.414586 24 6 0 1.623540 6.858636 9.788191 25 6 0 1.295043 7.319188 11.139945 26 6 0 1.167010 6.418115 12.207860 27 6 0 0.858488 6.868948 13.480208 28 6 0 0.671749 8.241576 13.705831 29 6 0 0.797789 9.152284 12.644347 30 6 0 1.106743 8.689574 11.377347 31 6 0 0.355599 8.710647 15.012905 32 1 0 5.166278 8.074678 0.597328 33 1 0 4.591410 5.106983 3.456504 34 1 0 1.265110 6.283951 3.082146 35 1 0 0.153740 9.914458 1.122533 36 1 0 2.322716 8.933246 6.596417 37 1 0 1.706278 4.636638 10.036611 38 1 0 1.311428 5.355084 12.053116 39 1 0 0.762109 6.167923 14.300641 40 1 0 0.653391 10.211655 12.821288 41 1 0 1.206425 9.385173 10.552450 42 1 0 4.576471 8.547782 5.139475 43 1 0 4.815619 6.844538 5.593435 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.307701 0.000000 3 F 5.703242 5.452019 0.000000 4 O 2.806541 4.918509 4.261810 0.000000 5 H 2.797434 4.573317 4.598770 0.965634 0.000000 6 N 6.785383 5.051143 5.502502 4.171890 4.793719 7 N 6.437768 5.104089 3.509419 4.014880 4.710693 8 N 5.233253 5.224877 3.681087 2.871096 3.688860 9 N 2.617406 7.920184 4.791433 4.219024 4.225672 10 N 9.341299 15.120977 11.666364 11.733947 11.617165 11 C 7.193386 4.967051 4.713410 4.576150 5.206653 12 C 5.510450 5.179461 4.919756 3.020736 3.765708 13 C 4.150682 5.730322 3.038709 2.340141 3.201403 14 C 3.329299 4.907955 2.871566 1.415316 1.954399 15 C 4.635149 3.625403 2.372522 2.460270 2.584737 16 C 5.200562 2.352981 3.637997 2.765272 2.595024 17 C 6.533036 1.351792 4.100894 4.151829 3.931604 18 C 7.284619 2.375864 3.636151 5.052919 4.930171 19 C 6.888959 3.620737 2.372971 4.877118 4.912863 20 C 5.657863 4.083912 1.372244 3.767808 3.932780 21 C 2.816472 5.915571 2.907630 2.399653 2.648355 22 C 1.785314 6.870282 4.220349 2.877683 2.952118 23 C 1.687405 8.712941 6.643236 4.443094 4.357532 24 C 2.565831 8.870428 6.113387 4.909380 4.850255 25 C 3.988087 10.145654 7.122950 6.364239 6.281511 26 C 4.663691 11.229082 8.473510 7.299992 7.186859 27 C 6.042592 12.443538 9.497341 8.642723 8.521966 28 C 6.759112 12.683232 9.366119 9.147045 9.041582 29 C 6.319914 11.740839 8.167566 8.426652 8.347619 30 C 5.016721 10.450223 6.960240 7.045078 6.981229 31 C 8.176850 14.013850 10.610218 10.567001 10.454728 32 H 8.237663 5.197207 5.254128 5.589553 6.160886 33 H 4.956492 5.590697 5.541233 2.711188 3.439511 34 H 4.874207 2.570295 4.531381 2.393905 2.085893 35 H 8.315929 2.595469 4.544591 6.096483 5.921190 36 H 3.764787 6.189187 2.244669 3.377900 3.601967 37 H 2.417517 9.504748 7.709042 5.215020 5.093614 38 H 4.360788 11.227891 8.843479 7.128874 7.004396 39 H 6.721790 13.298673 10.518697 9.418456 9.283299 40 H 7.160099 12.115216 8.310369 9.066123 8.999311 41 H 4.982137 9.772069 6.028820 6.627638 6.594636 42 H 4.781035 6.211163 2.427049 3.296421 4.071501 43 H 3.730832 6.589898 3.971663 2.482622 3.418558 6 7 8 9 10 6 N 0.000000 7 N 2.278657 0.000000 8 N 2.196791 1.361319 0.000000 9 N 7.967726 6.858594 5.985481 0.000000 10 N 15.509992 14.259752 13.458128 7.610774 0.000000 11 C 1.361252 1.324914 2.080286 7.935988 15.430959 12 C 1.322770 2.219669 1.349759 6.768058 14.272012 13 C 3.601107 2.437629 1.443732 4.609130 12.024114 14 C 4.291757 3.359970 2.472717 3.781549 11.384501 15 C 4.257018 3.157309 2.841920 4.764160 12.233302 16 C 4.077311 3.640768 3.380675 5.758431 13.194576 17 C 4.634233 4.164370 4.309811 6.871078 14.131540 18 C 5.321555 4.324386 4.785881 7.152183 14.186214 19 C 5.424683 3.894018 4.393406 6.388375 13.317864 20 C 4.925810 3.280224 3.454092 5.190773 12.344469 21 C 5.726845 4.554453 3.755583 2.382169 9.946609 22 C 6.700066 5.774928 4.807274 1.344053 8.906641 23 C 8.417374 7.886462 6.736086 2.313115 7.756925 24 C 8.822394 7.931775 6.932955 1.343427 6.855486 25 C 10.236786 9.228056 8.288126 2.437183 5.390251 26 C 11.224300 10.383022 9.357468 3.717237 4.830181 27 C 12.542510 11.603022 10.625371 4.859746 3.507797 28 C 12.960158 11.797818 10.943155 5.064273 2.593289 29 C 12.122175 10.800932 10.050491 4.220105 3.516140 30 C 10.755927 9.484049 8.703602 2.836409 4.835260 31 C 14.357766 13.142096 12.319244 6.457200 1.169086 32 H 2.149178 2.097404 3.121448 8.871241 16.331783 33 H 2.153761 3.243104 2.131329 6.580690 13.986685 34 H 3.948866 4.071430 3.539031 5.912389 13.356673 35 H 6.075320 5.179136 5.765253 8.131351 14.989543 36 H 6.233240 4.709161 4.182137 2.553567 9.751565 37 H 9.135141 8.779785 7.572466 3.348566 7.682816 38 H 11.061330 10.433264 9.316334 4.071322 5.629287 39 H 13.333385 12.500011 11.471570 5.821663 3.487056 40 H 12.627347 11.155933 10.515405 4.859660 3.500806 41 H 10.172768 8.753224 8.083587 2.476254 5.654815 42 H 4.226111 2.511700 2.056512 4.669438 11.843141 43 H 4.007446 3.251987 2.080490 4.500344 11.724358 11 12 13 14 15 11 C 0.000000 12 C 2.085482 0.000000 13 C 3.465755 2.521573 0.000000 14 C 4.262112 3.230194 1.550685 0.000000 15 C 3.954409 3.593830 2.534917 1.564327 0.000000 16 C 3.996434 3.659291 3.520226 2.556913 1.395797 17 C 4.337902 4.572822 4.647651 3.831063 2.400021 18 C 4.675451 5.334175 5.038114 4.368568 2.806568 19 C 4.603291 5.257946 4.387746 3.860017 2.420227 20 C 4.240236 4.461120 3.146608 2.590657 1.395862 21 C 5.607418 4.624278 2.487993 1.475778 2.486254 22 C 6.764020 5.491009 3.503227 2.566380 3.714324 23 C 8.747543 7.129089 5.511269 4.726310 5.962373 24 C 8.941788 7.563700 5.581077 4.788962 5.888454 25 C 10.294672 8.981960 6.897459 6.156455 7.172803 26 C 11.395443 9.937353 7.996794 7.283078 8.375600 27 C 12.659423 11.260580 9.236971 8.547032 9.583063 28 C 12.932653 11.714899 9.520155 8.843668 9.752718 29 C 11.980302 10.923539 8.623451 7.947835 8.746967 30 C 10.640891 9.556617 7.284238 6.574420 7.410746 31 C 14.299199 13.116839 10.888989 10.234755 11.107165 32 H 1.080520 3.128060 4.452300 5.211486 4.695337 33 H 3.145952 1.079224 2.845027 3.348775 4.014227 34 H 4.228740 3.454490 3.746099 2.767083 2.169113 35 H 5.388399 6.245238 6.100783 5.455212 3.892406 36 H 5.882618 5.242877 2.935095 2.193690 2.711035 37 H 9.573116 7.841130 6.409719 5.671165 6.926092 38 H 11.360541 9.758702 8.019989 7.315959 8.492924 39 H 13.520733 12.036114 10.104920 9.428434 10.508587 40 H 12.377697 11.474090 9.095438 8.450498 9.127348 41 H 9.947495 9.029545 6.676839 5.974721 6.681709 42 H 3.760746 3.343099 1.087231 2.184711 2.859315 43 H 4.127688 2.783480 1.091776 2.156617 3.469606 16 17 18 19 20 16 C 0.000000 17 C 1.387943 0.000000 18 C 2.434580 1.396361 0.000000 19 C 2.785969 2.383935 1.380928 0.000000 20 C 2.396114 2.732156 2.384896 1.370047 0.000000 21 C 3.619420 4.780847 5.104538 4.374890 3.067403 22 C 4.639525 5.858649 6.303568 5.660088 4.400463 23 C 6.634061 7.900319 8.524833 8.016096 6.793060 24 C 6.752492 7.922668 8.328134 7.652749 6.455125 25 C 8.077482 9.178758 9.476589 8.730970 7.587996 26 C 9.195168 10.337889 10.729976 10.048020 8.893161 27 C 10.438739 11.532095 11.841832 11.109215 9.995462 28 C 10.697607 11.698464 11.845465 11.017655 9.973275 29 C 9.759755 10.693422 10.727548 9.834867 8.833253 30 C 8.421672 9.399349 9.493866 8.627188 7.571917 31 C 12.062686 13.025519 13.117165 12.264069 11.261271 32 H 4.640827 4.683853 4.836118 4.851512 4.763834 33 H 4.012232 5.084657 6.008281 5.980659 5.084672 34 H 1.082457 2.136264 3.403504 3.867482 3.392649 35 H 3.401653 2.142012 1.088591 2.176138 3.389685 36 H 3.999171 4.946576 4.968637 4.012572 2.761162 37 H 7.500045 8.778056 9.480335 9.035111 7.822352 38 H 9.212609 10.415333 10.939361 10.348794 9.162778 39 H 11.314431 12.433857 12.804006 12.111221 10.985751 40 H 10.185679 11.027697 10.928184 9.971686 9.052763 41 H 7.757877 8.662982 8.645531 7.713512 6.700094 42 H 4.056301 5.007852 5.102223 4.199045 2.971189 43 H 4.363998 5.587347 6.082003 5.458360 4.184519 21 22 23 24 25 21 C 0.000000 22 C 1.380267 0.000000 23 C 3.793780 2.430249 0.000000 24 C 3.530783 2.225863 1.403383 0.000000 25 C 4.808046 3.603505 2.544356 1.465353 0.000000 26 C 6.022595 4.725436 3.000996 2.501455 1.403128 27 C 7.224906 5.984684 4.385197 3.770464 2.422834 28 C 7.428418 6.336022 5.205391 4.262199 2.796974 29 C 6.488243 5.555978 4.963790 3.755039 2.422958 30 C 5.121688 4.173149 3.793526 2.478877 1.403486 31 C 8.804731 7.745223 6.603586 5.686410 4.221200 32 H 6.520917 7.733460 9.781354 9.924802 11.256287 33 H 4.653656 5.273687 6.595712 7.208800 8.648419 34 H 3.907804 4.698944 6.400504 6.740161 8.124084 35 H 6.156804 7.333293 9.528095 9.305481 10.410886 36 H 1.084229 2.084010 4.460774 3.870436 4.930005 37 H 4.839589 3.492899 1.080864 2.237371 2.929597 38 H 6.195502 4.832555 2.686775 2.736415 2.166069 39 H 8.156416 6.870654 5.035726 4.645573 3.405793 40 H 6.975143 6.201364 5.911612 4.624242 3.406611 41 H 4.499091 3.790517 4.074902 2.672353 2.149721 42 H 2.674425 3.792555 5.934589 5.760519 6.948587 43 H 2.791673 3.417273 5.050517 5.271199 6.586617 26 27 28 29 30 26 C 0.000000 27 C 1.384668 0.000000 28 C 2.411268 1.403526 0.000000 29 C 2.793300 2.432277 1.404287 0.000000 30 C 2.419279 2.792550 2.410759 1.383778 0.000000 31 C 3.712461 2.448247 1.424226 2.449621 3.712404 32 H 12.391239 13.637427 13.858625 12.859844 11.535455 33 H 9.488510 10.840381 11.412192 10.731844 9.365768 34 H 9.127228 10.422440 10.818829 9.994069 8.638429 35 H 11.667716 12.746918 12.704576 11.564943 10.371584 36 H 6.256983 7.334294 7.331294 6.241061 4.939156 37 H 2.859859 4.190503 5.246809 5.293080 4.310836 38 H 1.083899 2.129209 3.387107 3.877126 3.408428 39 H 2.146222 1.083437 2.159167 3.413355 3.875970 40 H 3.876989 3.413199 2.159621 1.083709 2.146445 41 H 3.397848 3.876108 3.396690 2.144121 1.083628 42 H 8.131542 9.284918 9.419293 8.424189 7.139339 43 H 7.566029 8.823869 9.215983 8.437061 7.114320 31 32 33 34 35 31 C 0.000000 32 H 15.210389 0.000000 33 H 12.824932 4.160837 0.000000 34 H 12.208975 4.959852 3.548193 0.000000 35 H 13.943900 5.365275 6.946377 4.272681 0.000000 36 H 8.646177 6.694180 5.444842 4.526300 5.969140 37 H 6.571559 10.625054 7.200210 7.160506 10.475044 38 H 4.575343 12.389154 9.204432 9.019049 11.899822 39 H 2.671707 14.519407 11.549218 11.230365 13.713831 40 H 2.672993 13.204470 11.369470 10.519123 11.713191 41 H 4.590703 10.793622 8.950613 8.088663 9.503242 42 H 10.739037 4.604649 3.830367 4.508064 6.128962 43 H 10.587755 5.157256 2.763303 4.384854 7.151677 36 37 38 39 40 36 H 0.000000 37 H 5.538571 0.000000 38 H 6.603144 2.176778 0.000000 39 H 8.332921 4.627984 2.452310 0.000000 40 H 6.570388 6.320112 4.960784 4.307212 0.000000 41 H 4.135280 4.802555 4.301702 4.959541 2.477205 42 H 2.711213 6.893257 8.285666 10.204903 8.784605 43 H 3.403415 5.855308 7.498353 9.628301 8.994636 41 42 43 41 H 0.000000 42 H 6.431076 0.000000 43 H 6.638745 1.778851 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): 0.3461962 0.0568970 0.0543011 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 2809.4748835705 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Lowest energy guess from the checkpoint file: "/tmp/Gau-17377.chk" B after Tr= 0.049755 -0.022236 0.012696 Rot= 0.999998 0.000343 -0.000150 -0.001937 Ang= 0.23 deg. B after Tr= 0.011526 -0.012964 0.008538 Rot= 1.000000 0.000516 -0.000165 -0.000050 Ang= 0.06 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36876108. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1644. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 2821 1314. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1644. Iteration 1 A^-1*A deviation from orthogonality is 1.80D-15 for 2619 2450. Error on total polarization charges = 0.00971 SCF Done: E(RM06L) = -1754.61721992 A.U. after 18 cycles NFock= 18 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 -0.001188225 -0.000520063 -0.000982210 2 9 0.000239707 0.000499138 0.000365765 3 9 0.000669576 -0.001056513 0.001045669 4 8 0.001481797 -0.000701080 -0.000244891 5 1 -0.001381299 0.000046867 -0.000158039 6 7 -0.000801821 0.001201409 0.000644053 7 7 -0.000231842 -0.001351746 -0.000420143 8 7 -0.000027834 -0.000035383 0.001910806 9 7 -0.000361766 -0.000410688 0.000621646 10 7 0.000115327 0.000188257 -0.000538358 11 6 0.000695567 0.000147997 -0.001291702 12 6 0.000768893 0.000290113 -0.000231382 13 6 -0.000498212 0.000213805 -0.001265786 14 6 -0.000353151 0.000719327 -0.000582259 15 6 0.000403872 0.000624678 0.000821425 16 6 -0.000492759 0.000229866 0.000171280 17 6 -0.000145030 -0.000046076 -0.000246105 18 6 0.000323963 -0.000053926 0.000077785 19 6 -0.000454820 -0.001318080 -0.000307765 20 6 -0.000004727 -0.000255244 0.000121413 21 6 0.000047112 0.000013776 0.000282312 22 6 0.001021557 0.000463975 -0.000085974 23 6 0.001191605 0.000609680 0.000754804 24 6 -0.000768845 0.000158410 -0.000500293 25 6 -0.000044481 -0.000227844 -0.000169849 26 6 -0.000102810 0.001046549 0.000144646 27 6 0.000078757 0.000540255 -0.000778875 28 6 -0.000041643 0.000563825 -0.000007631 29 6 0.000198317 -0.001176829 -0.000164356 30 6 -0.000069077 -0.000243874 0.000326249 31 6 -0.000229804 -0.000474142 0.001020370 32 1 0.000152897 0.000287781 -0.000652466 33 1 -0.000169773 -0.000629580 0.000308534 34 1 0.000160025 -0.000444546 -0.000328454 35 1 -0.000176038 0.000231668 -0.000295821 36 1 -0.000157152 0.000804262 -0.000211025 37 1 -0.000038364 -0.000314669 0.000480327 38 1 0.000147755 -0.000685005 -0.000187495 39 1 -0.000082807 -0.000262109 0.000555144 40 1 -0.000105713 0.000528182 0.000222138 41 1 0.000093685 0.000181165 -0.000545891 42 1 0.000043536 0.001027882 -0.000167922 43 1 0.000094046 -0.000411469 0.000490326 ------------------------------------------------------------------- Cartesian Forces: Max 0.001910806 RMS 0.000590375 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003245758 RMS 0.000544651 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= -1.80D-04 DEPred=-5.26D-04 R= 3.42D-01 Trust test= 3.42D-01 RLast= 1.61D-01 DXMaxT set to 2.35D-01 ITU= 0 -1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00248 0.00972 0.01090 0.01162 0.01214 Eigenvalues --- 0.01389 0.01458 0.01560 0.01589 0.01664 Eigenvalues --- 0.01753 0.01799 0.01801 0.01828 0.01985 Eigenvalues --- 0.02015 0.02044 0.02051 0.02122 0.02130 Eigenvalues --- 0.02147 0.02167 0.02172 0.02172 0.02180 Eigenvalues --- 0.02200 0.02209 0.02212 0.02233 0.02261 Eigenvalues --- 0.02293 0.02324 0.02441 0.02447 0.02478 Eigenvalues --- 0.02539 0.03092 0.04443 0.05495 0.06275 Eigenvalues --- 0.07153 0.07465 0.09292 0.12273 0.12809 Eigenvalues --- 0.15989 0.15993 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16005 0.16009 0.16159 Eigenvalues --- 0.16322 0.17327 0.19026 0.22003 0.22079 Eigenvalues --- 0.22178 0.22986 0.23474 0.23533 0.23660 Eigenvalues --- 0.23765 0.24101 0.24730 0.24876 0.24935 Eigenvalues --- 0.24983 0.24994 0.24998 0.24999 0.25267 Eigenvalues --- 0.26363 0.26732 0.26946 0.27753 0.34173 Eigenvalues --- 0.34209 0.34746 0.34832 0.34879 0.35039 Eigenvalues --- 0.35136 0.35156 0.35197 0.35314 0.35446 Eigenvalues --- 0.35588 0.35634 0.36240 0.36490 0.39477 Eigenvalues --- 0.39531 0.41328 0.41406 0.41737 0.42291 Eigenvalues --- 0.43367 0.44170 0.44894 0.45135 0.45408 Eigenvalues --- 0.46022 0.46667 0.46686 0.47623 0.48447 Eigenvalues --- 0.48654 0.50100 0.51200 0.51542 0.51683 Eigenvalues --- 0.53145 0.53752 0.54129 0.54963 0.56487 Eigenvalues --- 0.58456 0.62515 1.22488 RFO step: Lambda=-1.63407855D-04 EMin= 2.48473773D-03 Quartic linear search produced a step of -0.33557. Iteration 1 RMS(Cart)= 0.02983448 RMS(Int)= 0.00024533 Iteration 2 RMS(Cart)= 0.00051465 RMS(Int)= 0.00000871 Iteration 3 RMS(Cart)= 0.00000014 RMS(Int)= 0.00000871 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.37375 0.00043 0.00300 -0.00271 0.00029 3.37404 R2 3.18873 0.00094 0.00405 -0.00309 0.00096 3.18969 R3 2.55452 -0.00064 -0.00277 0.00267 -0.00010 2.55442 R4 2.59316 0.00052 -0.00453 0.00633 0.00180 2.59497 R5 1.82478 0.00135 0.00112 0.00043 0.00155 1.82634 R6 2.67456 0.00066 0.00335 -0.00351 -0.00016 2.67440 R7 2.57239 -0.00054 -0.00009 -0.00057 -0.00066 2.57174 R8 2.49967 0.00046 -0.00049 0.00058 0.00009 2.49976 R9 2.57252 0.00066 0.00139 -0.00130 0.00009 2.57261 R10 2.50373 0.00021 -0.00032 0.00059 0.00027 2.50400 R11 2.55068 0.00000 0.00069 -0.00054 0.00014 2.55082 R12 2.72826 -0.00014 -0.00095 0.00080 -0.00016 2.72810 R13 2.53989 0.00022 -0.00168 0.00241 0.00074 2.54063 R14 2.53871 -0.00056 0.00120 -0.00210 -0.00089 2.53782 R15 2.20925 -0.00046 -0.00013 -0.00010 -0.00023 2.20902 R16 2.04189 0.00073 0.00067 0.00048 0.00115 2.04304 R17 2.03944 0.00071 0.00067 0.00059 0.00126 2.04070 R18 2.93037 0.00021 -0.00071 0.00133 0.00062 2.93099 R19 2.05457 0.00095 0.00091 0.00067 0.00158 2.05615 R20 2.06316 0.00060 0.00070 0.00051 0.00121 2.06437 R21 2.95615 -0.00205 -0.00022 -0.00415 -0.00437 2.95178 R22 2.78882 0.00056 -0.00027 0.00142 0.00114 2.78996 R23 2.63767 0.00033 -0.00043 0.00116 0.00074 2.63842 R24 2.63780 -0.00230 0.00017 -0.00311 -0.00295 2.63485 R25 2.62283 0.00022 0.00039 -0.00016 0.00024 2.62307 R26 2.04555 0.00043 0.00053 0.00029 0.00081 2.04636 R27 2.63874 -0.00019 0.00180 -0.00280 -0.00099 2.63775 R28 2.60957 -0.00033 -0.00393 0.00440 0.00047 2.61004 R29 2.05714 0.00041 0.00002 0.00086 0.00088 2.05801 R30 2.58901 -0.00014 -0.00215 0.00253 0.00037 2.58939 R31 2.60833 0.00020 0.00077 -0.00062 0.00015 2.60848 R32 2.04890 0.00078 0.00045 0.00074 0.00120 2.05009 R33 2.65201 -0.00019 -0.00251 0.00283 0.00032 2.65233 R34 2.04254 0.00054 0.00039 0.00066 0.00105 2.04358 R35 2.76912 -0.00012 0.00018 -0.00043 -0.00025 2.76886 R36 2.65153 -0.00024 -0.00012 -0.00022 -0.00034 2.65119 R37 2.65220 -0.00020 0.00029 -0.00080 -0.00051 2.65170 R38 2.61664 0.00008 -0.00044 0.00079 0.00034 2.61699 R39 2.04827 0.00072 0.00079 0.00053 0.00132 2.04959 R40 2.65228 -0.00018 0.00026 -0.00070 -0.00043 2.65184 R41 2.04740 0.00060 0.00063 0.00048 0.00111 2.04851 R42 2.65372 -0.00018 -0.00013 -0.00012 -0.00026 2.65346 R43 2.69140 0.00037 -0.00004 0.00074 0.00071 2.69210 R44 2.61496 0.00018 -0.00026 0.00073 0.00047 2.61543 R45 2.04791 0.00056 0.00067 0.00035 0.00102 2.04893 R46 2.04776 0.00054 0.00042 0.00066 0.00107 2.04883 A1 1.54946 -0.00012 -0.00121 0.00160 0.00033 1.54978 A2 1.90017 -0.00055 -0.00237 0.00022 -0.00215 1.89802 A3 1.77960 0.00110 0.00233 -0.00111 0.00122 1.78083 A4 1.77146 0.00135 0.00277 -0.00106 0.00171 1.77317 A5 1.91841 -0.00096 -0.00210 0.00090 -0.00119 1.91722 A6 2.10592 0.00055 -0.00038 0.00104 0.00066 2.10658 A7 2.25128 0.00041 0.00197 -0.00150 0.00048 2.25177 A8 1.95190 0.00040 0.00008 0.00099 0.00104 1.95294 A9 2.02539 -0.00139 -0.00290 0.00119 -0.00172 2.02368 A10 2.14524 0.00063 0.00123 -0.00050 0.00073 2.14597 A11 2.11247 0.00076 0.00168 -0.00064 0.00104 2.11351 A12 1.92972 -0.00010 -0.00009 0.00014 0.00004 1.92977 A13 2.21920 0.00002 0.00008 -0.00047 -0.00040 2.21880 A14 2.13422 0.00008 0.00002 0.00038 0.00040 2.13462 A15 1.94228 0.00067 0.00171 -0.00032 0.00139 1.94367 A16 1.88251 -0.00019 0.00026 -0.00106 -0.00080 1.88171 A17 1.91107 -0.00017 0.00007 -0.00037 -0.00030 1.91077 A18 1.93030 -0.00024 -0.00031 -0.00071 -0.00101 1.92929 A19 1.88746 -0.00032 -0.00170 0.00114 -0.00056 1.88690 A20 1.91015 0.00025 -0.00004 0.00135 0.00131 1.91146 A21 1.81670 0.00007 -0.00019 0.00302 0.00283 1.81952 A22 1.94115 0.00041 -0.00008 0.00186 0.00179 1.94294 A23 1.95798 0.00047 0.00013 0.00309 0.00323 1.96121 A24 1.90122 -0.00033 -0.00081 -0.00248 -0.00330 1.89792 A25 1.92968 0.00016 0.00308 -0.00422 -0.00115 1.92853 A26 1.91462 -0.00076 -0.00198 -0.00132 -0.00332 1.91131 A27 2.08358 0.00250 0.00159 0.00294 0.00453 2.08811 A28 2.12976 -0.00325 -0.00432 -0.00135 -0.00567 2.12410 A29 2.06394 0.00074 0.00254 -0.00179 0.00075 2.06469 A30 2.07902 -0.00062 0.00118 -0.00261 -0.00140 2.07762 A31 2.12299 0.00051 -0.00066 0.00212 0.00146 2.12445 A32 2.08029 0.00010 -0.00078 0.00054 -0.00024 2.08004 A33 2.06588 0.00025 0.00095 -0.00058 0.00037 2.06625 A34 2.08828 -0.00023 0.00047 -0.00145 -0.00098 2.08730 A35 2.12837 -0.00001 -0.00139 0.00199 0.00061 2.12898 A36 2.06414 -0.00027 -0.00457 0.00501 0.00044 2.06458 A37 2.06924 0.00020 0.00269 -0.00281 -0.00011 2.06913 A38 2.14918 0.00007 0.00182 -0.00215 -0.00033 2.14885 A39 2.09800 0.00033 0.01028 -0.01166 -0.00141 2.09659 A40 2.05915 -0.00192 0.00228 -0.00669 -0.00441 2.05475 A41 2.09159 0.00208 0.00570 -0.00257 0.00314 2.09474 A42 2.13091 -0.00016 -0.00811 0.00919 0.00107 2.13198 A43 2.23249 0.00090 0.00075 0.00112 0.00187 2.23436 A44 2.04413 -0.00070 0.00054 -0.00249 -0.00195 2.04218 A45 2.00620 -0.00019 -0.00124 0.00138 0.00014 2.00635 A46 1.96811 -0.00028 0.00024 -0.00126 -0.00106 1.96706 A47 2.18494 0.00062 -0.00033 0.00210 0.00177 2.18671 A48 2.12833 -0.00031 0.00018 -0.00043 -0.00025 2.12809 A49 1.95306 -0.00010 -0.00016 -0.00007 -0.00029 1.95276 A50 2.09596 0.00026 0.00034 0.00064 0.00096 2.09691 A51 2.23416 -0.00016 -0.00020 -0.00051 -0.00072 2.23344 A52 2.00206 0.00012 0.00099 -0.00109 -0.00012 2.00194 A53 2.10004 -0.00032 -0.00175 0.00144 -0.00031 2.09973 A54 2.18105 0.00020 0.00077 -0.00032 0.00046 2.18151 A55 2.11848 0.00036 0.00047 0.00058 0.00104 2.11952 A56 2.08633 -0.00018 0.00014 -0.00072 -0.00058 2.08574 A57 2.07837 -0.00018 -0.00060 0.00015 -0.00046 2.07792 A58 2.10668 0.00013 0.00038 -0.00007 0.00031 2.10699 A59 2.10483 -0.00016 -0.00062 0.00012 -0.00051 2.10432 A60 2.07167 0.00003 0.00025 -0.00005 0.00020 2.07187 A61 2.08953 0.00020 0.00043 0.00006 0.00048 2.09001 A62 2.10015 0.00007 0.00021 0.00025 0.00047 2.10062 A63 2.09350 -0.00026 -0.00064 -0.00031 -0.00095 2.09256 A64 2.09531 -0.00041 -0.00091 -0.00015 -0.00107 2.09424 A65 2.09343 0.00000 0.00020 -0.00010 0.00011 2.09354 A66 2.09445 0.00040 0.00071 0.00025 0.00096 2.09541 A67 2.08896 0.00030 0.00066 0.00019 0.00084 2.08980 A68 2.09275 -0.00029 -0.00068 -0.00033 -0.00100 2.09175 A69 2.10147 -0.00001 0.00002 0.00014 0.00016 2.10163 A70 2.10752 -0.00003 0.00006 -0.00017 -0.00011 2.10741 A71 2.07793 -0.00021 -0.00096 0.00021 -0.00075 2.07718 A72 2.09773 0.00024 0.00090 -0.00004 0.00086 2.09859 A73 3.13313 0.00078 0.00397 0.02041 0.02438 3.15752 A74 3.14101 0.00005 0.00036 0.00106 0.00142 3.14243 D1 0.00164 -0.00070 -0.00827 -0.01409 -0.02237 -0.02073 D2 3.07955 -0.00037 -0.00662 -0.00690 -0.01352 3.06603 D3 -0.01170 0.00075 0.00872 0.01460 0.02334 0.01164 D4 3.13546 0.00018 0.00242 0.00348 0.00590 3.14136 D5 -2.99822 0.00032 0.00169 0.00473 0.00643 -2.99179 D6 -0.95361 0.00018 0.00059 0.00442 0.00501 -0.94860 D7 1.19816 -0.00017 -0.00196 0.00634 0.00438 1.20254 D8 0.00801 -0.00033 -0.00234 -0.00436 -0.00671 0.00130 D9 3.13611 -0.00008 -0.00125 0.00003 -0.00122 3.13490 D10 -0.01595 0.00030 0.00177 0.00429 0.00606 -0.00989 D11 3.13619 -0.00001 0.00017 -0.00115 -0.00098 3.13522 D12 -0.01295 0.00000 -0.00061 0.00035 -0.00026 -0.01320 D13 -3.03405 -0.00001 0.00312 -0.00304 0.00009 -3.03396 D14 0.00297 0.00021 0.00187 0.00255 0.00442 0.00740 D15 -3.12540 -0.00003 0.00080 -0.00176 -0.00095 -3.12635 D16 0.01931 -0.00022 -0.00083 -0.00311 -0.00394 0.01537 D17 -3.13223 0.00007 0.00068 0.00200 0.00269 -3.12954 D18 3.02749 -0.00021 -0.00522 0.00090 -0.00432 3.02316 D19 -0.12405 0.00008 -0.00371 0.00601 0.00230 -0.12174 D20 1.72982 -0.00003 -0.00354 0.00222 -0.00132 1.72850 D21 -0.39042 -0.00002 -0.00439 0.00399 -0.00040 -0.39082 D22 -2.46767 -0.00011 -0.00453 0.00320 -0.00133 -2.46901 D23 -1.26587 0.00006 0.00135 -0.00213 -0.00078 -1.26665 D24 2.89708 0.00006 0.00050 -0.00036 0.00014 2.89722 D25 0.81982 -0.00003 0.00036 -0.00115 -0.00079 0.81903 D26 0.00934 0.00046 0.00537 0.00945 0.01480 0.02415 D27 -3.07092 0.00010 0.00380 0.00241 0.00621 -3.06471 D28 -0.01878 0.00012 0.00140 0.00190 0.00330 -0.01548 D29 3.13156 -0.00006 -0.00076 -0.00199 -0.00276 3.12880 D30 1.20998 -0.00029 -0.01066 -0.02633 -0.03699 1.17299 D31 -0.86215 -0.00065 -0.01008 -0.02891 -0.03899 -0.90113 D32 -2.96730 0.00040 -0.00902 -0.02308 -0.03210 -2.99940 D33 -2.98107 -0.00025 -0.00941 -0.02835 -0.03776 -3.01883 D34 1.22998 -0.00061 -0.00883 -0.03093 -0.03976 1.19023 D35 -0.87517 0.00044 -0.00777 -0.02509 -0.03286 -0.90804 D36 -0.88970 -0.00028 -0.01069 -0.02642 -0.03711 -0.92681 D37 -2.96183 -0.00065 -0.01011 -0.02900 -0.03911 -3.00093 D38 1.21620 0.00040 -0.00905 -0.02316 -0.03222 1.18399 D39 -0.08265 -0.00000 0.01148 -0.00433 0.00714 -0.07551 D40 -3.10558 0.00002 0.01311 -0.00224 0.01087 -3.09471 D41 1.90977 0.00013 0.01073 -0.00111 0.00962 1.91939 D42 -1.11316 0.00014 0.01236 0.00098 0.01334 -1.09981 D43 -2.25902 -0.00035 0.01279 -0.00866 0.00413 -2.25489 D44 1.00123 -0.00033 0.01442 -0.00657 0.00786 1.00909 D45 0.20910 0.00001 0.00209 -0.00253 -0.00044 0.20865 D46 -2.96318 0.00010 0.00447 -0.00207 0.00239 -2.96079 D47 -1.81035 -0.00047 0.00028 -0.00549 -0.00521 -1.81555 D48 1.30056 -0.00038 0.00266 -0.00504 -0.00237 1.29819 D49 2.37569 0.00032 0.00062 0.00110 0.00172 2.37741 D50 -0.79658 0.00041 0.00301 0.00155 0.00455 -0.79203 D51 -3.04642 0.00031 0.00204 0.00232 0.00437 -3.04205 D52 0.04941 0.00007 -0.00357 0.00355 -0.00002 0.04939 D53 -0.01901 0.00002 -0.00001 0.00033 0.00032 -0.01869 D54 3.07681 -0.00023 -0.00563 0.00156 -0.00407 3.07274 D55 -0.00904 0.00005 0.00132 -0.00160 -0.00027 -0.00931 D56 3.07299 0.00005 -0.00084 -0.00308 -0.00391 3.06908 D57 -3.03326 -0.00006 0.00300 0.00015 0.00315 -3.03011 D58 0.04878 -0.00006 0.00084 -0.00133 -0.00049 0.04829 D59 -3.13825 -0.00005 -0.00200 0.00247 0.00047 -3.13777 D60 -0.03578 0.00002 -0.00111 0.00146 0.00036 -0.03542 D61 0.04798 0.00018 0.00347 0.00123 0.00470 0.05268 D62 -3.13274 0.00025 0.00436 0.00022 0.00459 -3.12815 D63 -3.11977 0.00002 0.00182 -0.00276 -0.00094 -3.12071 D64 0.05860 0.00003 0.00355 -0.00439 -0.00084 0.05776 D65 0.06144 -0.00007 0.00091 -0.00176 -0.00085 0.06059 D66 -3.04338 -0.00005 0.00264 -0.00339 -0.00075 -3.04413 D67 -0.03160 0.00002 0.00001 0.00067 0.00068 -0.03092 D68 3.07142 0.00001 -0.00179 0.00237 0.00058 3.07200 D69 3.05785 -0.00010 -0.00321 -0.00078 -0.00398 3.05387 D70 -0.02311 0.00004 -0.00086 0.00085 -0.00001 -0.02312 D71 0.03752 -0.00022 -0.00077 -0.00385 -0.00461 0.03290 D72 3.10990 0.00014 0.00103 0.00395 0.00499 3.11488 D73 -3.07396 -0.00030 -0.00313 -0.00423 -0.00736 -3.08132 D74 -0.00157 0.00006 -0.00133 0.00356 0.00223 0.00066 D75 0.02017 -0.00067 -0.00790 -0.01295 -0.02084 -0.00067 D76 -3.13063 -0.00049 -0.00562 -0.00884 -0.01447 3.13809 D77 -3.12753 -0.00005 -0.00099 -0.00073 -0.00171 -3.12924 D78 0.00485 0.00013 0.00129 0.00338 0.00467 0.00952 D79 -3.11005 0.00014 -0.00089 0.00705 0.00615 -3.10389 D80 0.02881 0.00013 -0.00087 0.00679 0.00592 0.03472 D81 0.04124 -0.00005 -0.00329 0.00274 -0.00056 0.04069 D82 -3.10309 -0.00006 -0.00327 0.00248 -0.00080 -3.10388 D83 3.13956 0.00001 0.00021 0.00015 0.00035 3.13992 D84 0.00187 0.00001 0.00008 0.00036 0.00044 0.00231 D85 0.00070 0.00002 0.00018 0.00041 0.00059 0.00129 D86 -3.13699 0.00003 0.00006 0.00062 0.00068 -3.13631 D87 -3.13988 0.00000 -0.00003 -0.00011 -0.00014 -3.14002 D88 0.00191 0.00000 -0.00026 0.00030 0.00003 0.00195 D89 -0.00096 -0.00001 -0.00000 -0.00036 -0.00037 -0.00133 D90 3.14083 -0.00001 -0.00024 0.00004 -0.00020 3.14063 D91 -0.00019 -0.00001 -0.00019 -0.00009 -0.00027 -0.00047 D92 -3.14046 -0.00001 -0.00009 -0.00007 -0.00015 -3.14061 D93 3.13757 -0.00002 -0.00007 -0.00029 -0.00036 3.13721 D94 -0.00270 -0.00001 0.00004 -0.00028 -0.00024 -0.00294 D95 -0.00006 -0.00001 0.00002 -0.00029 -0.00027 -0.00033 D96 -3.14049 -0.00001 0.00001 -0.00022 -0.00022 -3.14071 D97 3.14021 -0.00001 -0.00009 -0.00030 -0.00039 3.13982 D98 -0.00021 -0.00001 -0.00010 -0.00024 -0.00034 -0.00055 D99 -0.00020 0.00002 0.00016 0.00033 0.00049 0.00029 D100 -3.14128 0.00000 0.00014 -0.00009 0.00005 -3.14122 D101 3.14023 0.00002 0.00017 0.00027 0.00044 3.14066 D102 -0.00085 0.00000 0.00015 -0.00015 0.00000 -0.00085 D103 0.00072 -0.00001 -0.00017 -0.00000 -0.00017 0.00055 D104 -3.14108 -0.00001 0.00007 -0.00041 -0.00034 -3.14142 D105 -3.14139 0.00001 -0.00015 0.00042 0.00027 -3.14112 D106 -0.00000 0.00000 0.00009 0.00001 0.00010 0.00010 Item Value Threshold Converged? Maximum Force 0.003246 0.000002 NO RMS Force 0.000545 0.000001 NO Maximum Displacement 0.162400 0.000006 NO RMS Displacement 0.029845 0.000004 NO Predicted change in Energy=-1.409347D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.179430 5.359817 7.772746 2 9 0 0.026438 7.366036 1.072734 3 9 0 2.824646 10.176915 4.812796 4 8 0 2.572582 5.942869 5.044279 5 1 0 1.625028 5.752668 5.046314 6 7 0 4.962455 6.150008 1.670783 7 7 0 4.799777 8.208797 2.630384 8 7 0 4.644130 7.226040 3.559513 9 7 0 1.766861 7.737920 8.784105 10 7 0 0.086643 9.104213 16.075503 11 6 0 4.991628 7.502829 1.525583 12 6 0 4.733069 6.016607 2.966710 13 6 0 4.274975 7.547567 4.917624 14 6 0 2.755950 7.341873 5.154038 15 6 0 1.967107 8.106911 4.043934 16 6 0 1.284344 7.387161 3.061518 17 6 0 0.687870 8.075595 2.014132 18 6 0 0.714318 9.468942 1.935130 19 6 0 1.419043 10.165894 2.897038 20 6 0 2.039669 9.493524 3.916995 21 6 0 2.364820 7.857408 6.481045 22 6 0 2.084373 7.136562 7.624327 23 6 0 1.817155 5.513188 9.414172 24 6 0 1.626600 6.853425 9.784869 25 6 0 1.296244 7.312528 11.136520 26 6 0 1.188135 6.414016 12.208551 27 6 0 0.877038 6.864495 13.480596 28 6 0 0.667735 8.234254 13.702391 29 6 0 0.774442 9.142203 12.636614 30 6 0 1.085935 8.680157 11.369723 31 6 0 0.348558 8.702501 15.009431 32 1 0 5.166914 7.988739 0.575844 33 1 0 4.627588 5.094309 3.518440 34 1 0 1.247275 6.304949 3.070952 35 1 0 0.151015 9.956030 1.140477 36 1 0 2.309273 8.934925 6.594176 37 1 0 1.745970 4.633495 10.039102 38 1 0 1.350521 5.352404 12.057013 39 1 0 0.795886 6.165116 14.304850 40 1 0 0.612594 10.200080 12.810660 41 1 0 1.170539 9.374024 10.540945 42 1 0 4.553225 8.583186 5.101915 43 1 0 4.817200 6.895816 5.606529 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.317817 0.000000 3 F 5.690522 5.451520 0.000000 4 O 2.817632 4.927618 4.247854 0.000000 5 H 2.809826 4.576875 4.589942 0.966457 0.000000 6 N 6.753042 5.118657 5.537008 4.139429 4.763455 7 N 6.436365 5.091294 3.540841 3.990202 4.684903 8 N 5.225789 5.246594 3.686313 2.853484 3.673742 9 N 2.616951 7.914077 4.779006 4.225837 4.234669 10 N 9.345375 15.103243 11.640271 11.741460 11.629380 11 C 7.178301 4.987675 4.759445 4.546039 5.176157 12 C 5.481827 5.249808 4.935411 2.998238 3.748911 13 C 4.162845 5.732905 3.004649 2.342912 3.203192 14 C 3.334449 4.909976 2.856331 1.415232 1.953499 15 C 4.636340 3.625345 2.368847 2.459750 2.581520 16 C 5.206436 2.353303 3.636239 2.770718 2.593656 17 C 6.539253 1.351738 4.100473 4.157216 3.932987 18 C 7.287607 2.374683 3.638086 5.055011 4.931485 19 C 6.888330 3.620309 2.376124 4.875985 4.913082 20 C 5.654545 4.082784 1.373198 3.763232 3.929541 21 C 2.817946 5.912640 2.893891 2.402691 2.652484 22 C 1.785465 6.871035 4.206715 2.884424 2.961808 23 C 1.687912 8.730367 6.628578 4.455476 4.378635 24 C 2.566150 8.872688 6.099377 4.919064 4.864727 25 C 3.988492 10.143720 7.108460 6.373414 6.295384 26 C 4.665873 11.236650 8.457823 7.312009 7.205962 27 C 6.044818 12.447092 9.481353 8.654231 8.540067 28 C 6.760791 12.675697 9.351529 9.156517 9.055514 29 C 6.319624 11.723378 8.153900 8.432828 8.356141 30 C 5.015838 10.434435 6.946703 7.050823 6.989013 31 C 8.178951 14.004336 10.596050 10.576678 10.468743 32 H 8.223849 5.201842 5.312824 5.557252 6.126180 33 H 4.915597 5.684435 5.546066 2.696532 3.432667 34 H 4.885596 2.570841 4.529265 2.404487 2.085610 35 H 8.320254 2.593874 4.547859 6.099928 5.924233 36 H 3.766601 6.177303 2.231919 3.379927 3.604278 37 H 2.419049 9.529917 7.694629 5.229341 5.118115 38 H 4.363724 11.245545 8.827662 7.142865 7.027479 39 H 6.725405 13.308762 10.502832 9.432084 9.304733 40 H 7.159867 12.089429 8.298165 9.070947 9.004974 41 H 4.979422 9.746179 6.016011 6.629622 6.596343 42 H 4.812312 6.181225 2.368871 3.301142 4.072991 43 H 3.742943 6.612700 3.919936 2.502507 3.436653 6 7 8 9 10 6 N 0.000000 7 N 2.277260 0.000000 8 N 2.196925 1.361366 0.000000 9 N 7.958180 6.876670 5.986406 0.000000 10 N 15.491831 14.275385 13.451700 7.606206 0.000000 11 C 1.360904 1.325059 2.081883 7.946102 15.437729 12 C 1.322815 2.218843 1.349835 6.753029 14.246510 13 C 3.601079 2.438054 1.443648 4.612651 12.019299 14 C 4.292118 3.361193 2.474097 3.783191 11.380221 15 C 4.293416 3.167415 2.859554 4.758726 12.218404 16 C 4.122280 3.635826 3.400312 5.753596 13.181296 17 C 4.700836 4.159962 4.331506 6.863729 14.111756 18 C 5.397395 4.331548 4.807562 7.142320 14.158995 19 C 5.494252 3.915442 4.413932 6.377585 13.288129 20 C 4.976671 3.305161 3.471671 5.181248 12.320519 21 C 5.727263 4.569473 3.758887 2.382418 9.939730 22 C 6.685905 5.784684 4.804485 1.344444 8.904210 23 C 8.382036 7.885565 6.723294 2.312779 7.762954 24 C 8.801199 7.943094 6.928159 1.342956 6.856354 25 C 10.217276 9.242964 8.284132 2.436451 5.391366 26 C 11.196417 10.392617 9.349286 3.716783 4.837743 27 C 12.516900 11.615598 10.618360 4.859185 3.517755 28 C 12.944044 11.817942 10.941032 5.063987 2.593484 29 C 12.113716 10.825858 10.051862 4.218854 3.507202 30 C 10.747022 9.507410 8.704860 2.834941 4.829366 31 C 14.343040 13.164267 12.317975 6.457297 1.168965 32 H 2.149798 2.098654 3.123667 8.888128 16.349094 33 H 2.154176 3.243198 2.132191 6.549784 13.941999 34 H 3.973291 4.054505 3.553270 5.912994 13.352950 35 H 6.157677 5.184943 5.787285 8.121331 14.959436 36 H 6.247794 4.737248 4.192973 2.553981 9.739831 37 H 9.092543 8.774829 7.556831 3.348567 7.692777 38 H 11.025244 10.436363 9.304078 4.071357 5.641075 39 H 13.303389 12.510033 11.462844 5.821952 3.503788 40 H 12.626212 11.186408 10.520547 4.858777 3.483784 41 H 10.171169 8.781008 8.088267 2.473646 5.646145 42 H 4.226167 2.511856 2.056480 4.694340 11.859235 43 H 4.008419 3.252947 2.080691 4.484495 11.698487 11 12 13 14 15 11 C 0.000000 12 C 2.086278 0.000000 13 C 3.467208 2.521855 0.000000 14 C 4.264956 3.232605 1.551013 0.000000 15 C 3.981800 3.630472 2.530307 1.562014 0.000000 16 C 4.014527 3.712292 3.523455 2.558577 1.396191 17 C 4.369105 4.637939 4.645041 3.830707 2.399484 18 C 4.725326 5.397512 5.026453 4.365094 2.805648 19 C 4.662206 5.310763 4.369754 3.854408 2.419742 20 C 4.289031 4.499600 3.128035 2.583203 1.394301 21 C 5.619827 4.620358 2.487766 1.476383 2.481922 22 C 6.766163 5.473873 3.506267 2.568169 3.711407 23 C 8.733028 7.094065 5.513486 4.730134 5.965681 24 C 8.942088 7.539079 5.584425 4.791514 5.886043 25 C 10.298649 8.957509 6.899475 6.158059 7.168394 26 C 11.392009 9.906368 7.998196 7.285953 8.374584 27 C 12.659370 11.230747 9.237806 8.549255 9.580315 28 C 12.942399 11.691867 9.521337 8.844847 9.746301 29 C 11.996966 10.906288 8.624350 7.947106 8.736614 30 C 10.655873 9.539744 7.285762 6.573788 7.400828 31 C 14.311236 13.094469 10.890143 10.235996 11.100296 32 H 1.081129 3.129500 4.454351 5.214504 4.720210 33 H 3.147217 1.079892 2.846142 3.351083 4.053403 34 H 4.224129 3.499253 3.757827 2.773186 2.170696 35 H 5.440408 6.312639 6.088890 5.452355 3.891978 36 H 5.910716 5.248798 2.932503 2.193475 2.703039 37 H 9.552349 7.800929 6.412271 5.676197 6.932212 38 H 11.348700 9.721955 8.021349 7.320128 8.495700 39 H 13.516781 12.003203 10.106198 9.432070 10.508507 40 H 12.401777 11.462247 9.096641 8.449093 9.114359 41 H 9.968894 9.018476 6.677965 5.971761 6.667177 42 H 3.761584 3.343467 1.088068 2.184896 2.834460 43 H 4.129529 2.783654 1.092418 2.156958 3.468643 16 17 18 19 20 16 C 0.000000 17 C 1.388070 0.000000 18 C 2.434643 1.395835 0.000000 19 C 2.786853 2.384006 1.381176 0.000000 20 C 2.395646 2.731075 2.384312 1.370244 0.000000 21 C 3.616868 4.776304 5.097700 4.366773 3.058914 22 C 4.639189 5.857157 6.299524 5.653916 4.393356 23 C 6.644689 7.912130 8.532309 8.017431 6.790548 24 C 6.753182 7.922074 8.324157 7.645766 6.447689 25 C 8.075356 9.174439 9.468597 8.720426 7.578322 26 C 9.199157 10.341048 10.728478 10.041622 8.885853 27 C 10.440128 11.531796 11.836697 11.099761 9.986289 28 C 10.692332 11.689353 11.831950 11.002334 9.961021 29 C 9.747956 10.676247 10.706639 9.814417 8.817935 30 C 8.410558 9.383551 9.474799 8.608412 7.557402 31 C 12.056470 13.014835 13.101853 12.247348 11.248454 32 H 4.649174 4.705110 4.885107 4.916755 4.817399 33 H 4.079612 5.164532 6.079306 6.033397 5.119499 34 H 1.082888 2.136584 3.403672 3.868675 3.392741 35 H 3.402046 2.141850 1.089055 2.176567 3.389687 36 H 3.990705 4.933984 4.953359 3.997077 2.748094 37 H 7.515481 8.795895 9.493166 9.040099 7.822169 38 H 9.222990 10.426616 10.945462 10.347923 9.158804 39 H 11.320093 12.438783 12.803588 12.105069 10.978744 40 H 10.169048 11.003823 10.900553 9.946428 9.035101 41 H 7.739665 8.638601 8.618422 7.688831 6.681795 42 H 4.034759 4.973230 5.054729 4.146027 2.924161 43 H 4.381732 5.598979 6.077317 5.438954 4.161406 21 22 23 24 25 21 C 0.000000 22 C 1.380348 0.000000 23 C 3.794540 2.431110 0.000000 24 C 3.531034 2.226581 1.403554 0.000000 25 C 4.807514 3.603833 2.544691 1.465220 0.000000 26 C 6.022648 4.726566 3.002618 2.501913 1.402948 27 C 7.224477 5.985613 4.386986 3.770989 2.423047 28 C 7.427647 6.336770 5.207128 4.262990 2.797909 29 C 6.486218 5.555316 4.963983 3.754614 2.422864 30 C 5.119730 4.172236 3.793225 2.478110 1.403219 31 C 8.804139 7.746289 6.605711 5.687576 4.222509 32 H 6.537613 7.740115 9.770634 9.931209 11.267973 33 H 4.640244 5.243763 6.544742 7.167186 8.605433 34 H 3.909958 4.703779 6.417795 6.746954 8.128407 35 H 6.150351 7.329910 9.537762 9.302098 10.402909 36 H 1.084862 2.084682 4.461260 3.870298 4.928619 37 H 4.841111 3.494424 1.081417 2.237626 2.929811 38 H 6.196391 4.834301 2.688532 2.737137 2.166181 39 H 8.157041 6.872648 5.038524 4.646943 3.406644 40 H 6.972979 6.200752 5.912195 4.624253 3.407063 41 H 4.495466 3.787874 4.073547 2.670780 2.149483 42 H 2.686609 3.814513 5.958736 5.786818 6.974163 43 H 2.775537 3.405556 5.040841 5.257399 6.568986 26 27 28 29 30 26 C 0.000000 27 C 1.384850 0.000000 28 C 2.411563 1.403296 0.000000 29 C 2.792379 2.431210 1.404151 0.000000 30 C 2.418568 2.792141 2.411444 1.384026 0.000000 31 C 3.713082 2.448448 1.424600 2.450506 3.713718 32 H 12.394770 13.645497 13.878369 12.887454 11.560289 33 H 9.438723 10.790956 11.368929 10.694544 9.329751 34 H 9.138441 10.431244 10.820609 9.988767 8.633495 35 H 11.667208 12.742183 12.689886 11.541756 10.350816 36 H 6.255648 7.332172 7.328868 6.237766 4.936326 37 H 2.861459 4.192408 5.248594 5.293333 4.310646 38 H 1.084599 2.130069 3.387997 3.876903 3.408272 39 H 2.147156 1.084025 2.158867 3.412699 3.876149 40 H 3.876604 3.412458 2.159328 1.084247 2.147212 41 H 3.397480 3.876264 3.398033 2.145335 1.084197 42 H 8.156801 9.309701 9.443886 8.447686 7.163583 43 H 7.549102 8.804929 9.195241 8.415001 7.093702 31 32 33 34 35 31 C 0.000000 32 H 15.233334 0.000000 33 H 12.781707 4.162628 0.000000 34 H 12.209965 4.942094 3.618344 0.000000 35 H 13.926889 5.417406 7.023586 4.273045 0.000000 36 H 8.643781 6.729168 5.439215 4.523021 5.953450 37 H 6.573716 10.607251 7.143886 7.183144 10.490890 38 H 4.576446 12.382744 9.149481 9.036995 11.908104 39 H 2.671116 14.522985 11.496747 11.243832 13.714503 40 H 2.673397 13.240944 11.337302 10.508891 11.681857 41 H 4.592817 10.825584 8.920915 8.076256 9.473487 42 H 10.763473 4.606007 3.832125 4.499386 6.079239 43 H 10.566335 5.159901 2.764325 4.418443 7.147294 36 37 38 39 40 36 H 0.000000 37 H 5.539595 0.000000 38 H 6.602745 2.178342 0.000000 39 H 8.331666 4.630888 2.453751 0.000000 40 H 6.566888 6.320834 4.961097 4.306638 0.000000 41 H 4.131163 4.801623 4.301661 4.960286 2.478967 42 H 2.717698 6.917843 8.310755 10.230282 8.807251 43 H 3.379809 5.847927 7.483897 9.610706 8.971977 41 42 43 41 H 0.000000 42 H 6.453762 0.000000 43 H 6.617259 1.780881 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): 0.3433288 0.0570420 0.0542913 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 2808.5943395628 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-17377.chk" B after Tr= -0.051803 0.025325 -0.013362 Rot= 0.999998 -0.000436 0.000102 0.001856 Ang= -0.22 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36960300. Iteration 1 A*A^-1 deviation from unit magnitude is 2.89D-15 for 230. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 3392 690. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1460. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3212 986. Error on total polarization charges = 0.00972 SCF Done: E(RM06L) = -1754.61732154 A.U. after 18 cycles NFock= 18 Conv=0.70D-08 -V/T= 2.0065 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000682362 -0.000359099 -0.000613101 2 9 0.000316032 0.000377387 0.000361919 3 9 0.000007858 -0.000042265 0.000482560 4 8 0.000433258 -0.000336467 0.000440298 5 1 -0.000545101 0.000005993 -0.000018426 6 7 0.000171333 0.000572257 0.000642384 7 7 0.000083265 -0.000541110 -0.000343624 8 7 -0.000307642 -0.000050242 0.001226102 9 7 0.000208459 -0.000033398 0.000241449 10 7 0.000048177 -0.000669092 0.000029188 11 6 -0.000126168 0.000293379 -0.000861902 12 6 -0.000042138 -0.000121858 -0.000383526 13 6 0.000182270 -0.000264199 -0.000411902 14 6 0.000302460 0.000777702 -0.000571182 15 6 0.000027829 -0.000464679 -0.000032851 16 6 -0.000215761 0.000145455 0.000263735 17 6 -0.000259838 -0.000451129 -0.000176987 18 6 0.000203214 0.000611412 0.000098099 19 6 -0.000178976 -0.001197113 -0.000041760 20 6 0.000049029 0.000572111 -0.000323482 21 6 -0.000245289 0.000013826 0.000241725 22 6 -0.000526082 0.000375265 -0.000063442 23 6 -0.000632413 0.000270946 0.000337017 24 6 0.000392394 -0.000084928 -0.000379934 25 6 0.000051052 -0.000234150 -0.000026304 26 6 -0.000081152 0.000354226 0.000196596 27 6 0.000103966 0.000089087 -0.000638124 28 6 -0.000019524 -0.000589925 0.000404783 29 6 0.000048044 -0.000357777 -0.000132492 30 6 -0.000135341 0.000159486 0.000340519 31 6 -0.000079766 0.001409030 -0.000220493 32 1 0.000078927 0.000101383 -0.000217864 33 1 -0.000057385 -0.000173410 0.000078649 34 1 0.000116820 -0.000179886 -0.000175715 35 1 -0.000021191 0.000089617 -0.000060384 36 1 -0.000035451 0.000231448 -0.000044334 37 1 -0.000061938 -0.000067340 0.000146802 38 1 0.000064732 -0.000248675 -0.000090475 39 1 -0.000024564 -0.000101356 0.000170851 40 1 -0.000043398 0.000213830 0.000087370 41 1 0.000041535 0.000030483 -0.000152256 42 1 -0.000083387 0.000095937 0.000073887 43 1 0.000109490 -0.000222160 0.000116626 ------------------------------------------------------------------- Cartesian Forces: Max 0.001409030 RMS 0.000357841 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001412792 RMS 0.000228245 Search for a local minimum. Step number 5 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 DE= -1.02D-04 DEPred=-1.41D-04 R= 7.21D-01 TightC=F SS= 1.41D+00 RLast= 1.27D-01 DXNew= 3.9534D-01 3.8091D-01 Trust test= 7.21D-01 RLast= 1.27D-01 DXMaxT set to 3.81D-01 ITU= 1 0 -1 1 0 Eigenvalues --- 0.00279 0.00932 0.01092 0.01164 0.01197 Eigenvalues --- 0.01378 0.01436 0.01527 0.01572 0.01680 Eigenvalues --- 0.01753 0.01800 0.01828 0.01872 0.02007 Eigenvalues --- 0.02044 0.02050 0.02122 0.02129 0.02137 Eigenvalues --- 0.02165 0.02172 0.02172 0.02179 0.02199 Eigenvalues --- 0.02209 0.02212 0.02224 0.02258 0.02278 Eigenvalues --- 0.02317 0.02367 0.02442 0.02460 0.02497 Eigenvalues --- 0.02659 0.04150 0.04503 0.05490 0.06590 Eigenvalues --- 0.07094 0.07538 0.09304 0.12447 0.13052 Eigenvalues --- 0.15986 0.15993 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16002 0.16005 0.16006 0.16136 Eigenvalues --- 0.16263 0.17179 0.18935 0.22003 0.22116 Eigenvalues --- 0.22427 0.22976 0.23475 0.23538 0.23661 Eigenvalues --- 0.23756 0.24041 0.24800 0.24877 0.24932 Eigenvalues --- 0.24986 0.24995 0.24999 0.25030 0.25620 Eigenvalues --- 0.26361 0.26591 0.27238 0.27748 0.34107 Eigenvalues --- 0.34230 0.34683 0.34777 0.34837 0.35038 Eigenvalues --- 0.35137 0.35150 0.35176 0.35297 0.35412 Eigenvalues --- 0.35586 0.35626 0.35899 0.36260 0.38273 Eigenvalues --- 0.39535 0.41366 0.41408 0.41688 0.42286 Eigenvalues --- 0.43374 0.44158 0.44748 0.45151 0.45370 Eigenvalues --- 0.46032 0.46444 0.46667 0.46704 0.48435 Eigenvalues --- 0.48845 0.49064 0.50721 0.51219 0.51583 Eigenvalues --- 0.53180 0.53371 0.53770 0.54965 0.56336 Eigenvalues --- 0.58418 0.62333 1.22450 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 5 4 RFO step: Lambda=-9.18458601D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.68000 0.32000 Iteration 1 RMS(Cart)= 0.01336397 RMS(Int)= 0.00008890 Iteration 2 RMS(Cart)= 0.00012307 RMS(Int)= 0.00000393 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000393 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.37404 0.00027 -0.00009 0.00074 0.00065 3.37469 R2 3.18969 0.00052 -0.00031 0.00131 0.00100 3.19069 R3 2.55442 -0.00060 0.00003 -0.00057 -0.00054 2.55388 R4 2.59497 0.00030 -0.00058 0.00160 0.00102 2.59599 R5 1.82634 0.00053 -0.00050 0.00149 0.00099 1.82733 R6 2.67440 0.00031 0.00005 0.00026 0.00031 2.67471 R7 2.57174 -0.00016 0.00021 -0.00060 -0.00039 2.57135 R8 2.49976 0.00011 -0.00003 0.00024 0.00021 2.49997 R9 2.57261 0.00057 -0.00003 0.00071 0.00068 2.57329 R10 2.50400 -0.00002 -0.00009 0.00017 0.00008 2.50408 R11 2.55082 0.00011 -0.00005 0.00016 0.00011 2.55093 R12 2.72810 -0.00020 0.00005 -0.00033 -0.00028 2.72782 R13 2.54063 -0.00017 -0.00024 0.00033 0.00009 2.54072 R14 2.53782 -0.00032 0.00028 -0.00095 -0.00067 2.53715 R15 2.20902 -0.00021 0.00007 -0.00023 -0.00016 2.20886 R16 2.04304 0.00025 -0.00037 0.00110 0.00073 2.04377 R17 2.04070 0.00019 -0.00040 0.00105 0.00065 2.04135 R18 2.93099 -0.00003 -0.00020 0.00037 0.00017 2.93116 R19 2.05615 0.00008 -0.00051 0.00116 0.00065 2.05680 R20 2.06437 0.00026 -0.00039 0.00113 0.00074 2.06511 R21 2.95178 -0.00056 0.00140 -0.00369 -0.00229 2.94949 R22 2.78996 0.00004 -0.00037 0.00094 0.00058 2.79053 R23 2.63842 -0.00001 -0.00024 0.00046 0.00022 2.63864 R24 2.63485 -0.00014 0.00094 -0.00182 -0.00087 2.63397 R25 2.62307 0.00006 -0.00008 0.00023 0.00015 2.62322 R26 2.04636 0.00017 -0.00026 0.00079 0.00053 2.04689 R27 2.63775 0.00016 0.00032 -0.00047 -0.00015 2.63760 R28 2.61004 -0.00057 -0.00015 -0.00025 -0.00040 2.60965 R29 2.05801 0.00010 -0.00028 0.00069 0.00041 2.05842 R30 2.58939 -0.00049 -0.00012 -0.00025 -0.00037 2.58902 R31 2.60848 -0.00038 -0.00005 -0.00038 -0.00043 2.60805 R32 2.05009 0.00023 -0.00038 0.00090 0.00052 2.05061 R33 2.65233 -0.00016 -0.00010 0.00008 -0.00002 2.65231 R34 2.04358 0.00014 -0.00033 0.00085 0.00051 2.04410 R35 2.76886 -0.00001 0.00008 -0.00018 -0.00010 2.76877 R36 2.65119 -0.00015 0.00011 -0.00038 -0.00027 2.65091 R37 2.65170 0.00014 0.00016 -0.00012 0.00004 2.65174 R38 2.61699 -0.00015 -0.00011 0.00003 -0.00008 2.61691 R39 2.04959 0.00027 -0.00042 0.00121 0.00078 2.05038 R40 2.65184 0.00011 0.00014 -0.00013 0.00001 2.65185 R41 2.04851 0.00020 -0.00036 0.00097 0.00061 2.04913 R42 2.65346 -0.00011 0.00008 -0.00029 -0.00021 2.65325 R43 2.69210 0.00007 -0.00023 0.00052 0.00030 2.69240 R44 2.61543 -0.00013 -0.00015 0.00012 -0.00003 2.61540 R45 2.04893 0.00023 -0.00033 0.00096 0.00063 2.04956 R46 2.04883 0.00014 -0.00034 0.00085 0.00051 2.04934 A1 1.54978 -0.00031 -0.00011 -0.00033 -0.00040 1.54938 A2 1.89802 -0.00020 0.00069 -0.00194 -0.00125 1.89676 A3 1.78083 0.00069 -0.00039 0.00235 0.00196 1.78279 A4 1.77317 0.00070 -0.00055 0.00290 0.00236 1.77553 A5 1.91722 -0.00052 0.00038 -0.00184 -0.00146 1.91576 A6 2.10658 -0.00005 -0.00021 0.00032 0.00011 2.10669 A7 2.25177 0.00057 -0.00015 0.00150 0.00134 2.25311 A8 1.95294 -0.00010 -0.00033 0.00031 -0.00000 1.95294 A9 2.02368 -0.00075 0.00055 -0.00314 -0.00258 2.02109 A10 2.14597 0.00037 -0.00023 0.00144 0.00121 2.14718 A11 2.11351 0.00039 -0.00033 0.00170 0.00137 2.11488 A12 1.92977 -0.00011 -0.00001 -0.00027 -0.00028 1.92948 A13 2.21880 0.00004 0.00013 -0.00013 0.00000 2.21880 A14 2.13462 0.00007 -0.00013 0.00041 0.00028 2.13490 A15 1.94367 -0.00007 -0.00045 0.00076 0.00032 1.94399 A16 1.88171 -0.00001 0.00026 -0.00126 -0.00100 1.88071 A17 1.91077 0.00011 0.00010 0.00089 0.00099 1.91176 A18 1.92929 -0.00011 0.00032 -0.00182 -0.00150 1.92779 A19 1.88690 0.00006 0.00018 0.00036 0.00053 1.88744 A20 1.91146 0.00003 -0.00042 0.00111 0.00069 1.91215 A21 1.81952 -0.00004 -0.00090 0.00221 0.00130 1.82083 A22 1.94294 0.00021 -0.00057 0.00121 0.00064 1.94357 A23 1.96121 -0.00013 -0.00103 0.00073 -0.00031 1.96090 A24 1.89792 0.00000 0.00106 -0.00203 -0.00097 1.89695 A25 1.92853 0.00027 0.00037 0.00017 0.00054 1.92908 A26 1.91131 -0.00028 0.00106 -0.00218 -0.00111 1.91019 A27 2.08811 0.00055 -0.00145 0.00312 0.00167 2.08978 A28 2.12410 -0.00071 0.00181 -0.00400 -0.00219 2.12191 A29 2.06469 0.00016 -0.00024 0.00066 0.00042 2.06511 A30 2.07762 -0.00019 0.00045 -0.00113 -0.00068 2.07694 A31 2.12445 0.00018 -0.00047 0.00110 0.00063 2.12508 A32 2.08004 0.00001 0.00008 -0.00020 -0.00013 2.07991 A33 2.06625 0.00008 -0.00012 0.00033 0.00021 2.06646 A34 2.08730 -0.00010 0.00031 -0.00088 -0.00057 2.08673 A35 2.12898 0.00002 -0.00020 0.00060 0.00041 2.12939 A36 2.06458 -0.00024 -0.00014 -0.00020 -0.00034 2.06424 A37 2.06913 0.00017 0.00004 0.00034 0.00038 2.06951 A38 2.14885 0.00007 0.00010 -0.00014 -0.00004 2.14882 A39 2.09659 0.00051 0.00045 -0.00012 0.00033 2.09692 A40 2.05475 -0.00020 0.00141 -0.00273 -0.00132 2.05343 A41 2.09474 0.00046 -0.00101 0.00244 0.00143 2.09617 A42 2.13198 -0.00025 -0.00034 0.00026 -0.00008 2.13190 A43 2.23436 -0.00037 -0.00060 0.00000 -0.00059 2.23377 A44 2.04218 0.00012 0.00062 -0.00061 0.00001 2.04219 A45 2.00635 0.00025 -0.00005 0.00067 0.00062 2.00697 A46 1.96706 0.00022 0.00034 -0.00018 0.00018 1.96723 A47 2.18671 -0.00032 -0.00057 0.00038 -0.00019 2.18652 A48 2.12809 0.00009 0.00008 -0.00009 -0.00002 2.12807 A49 1.95276 -0.00002 0.00009 -0.00021 -0.00008 1.95268 A50 2.09691 0.00010 -0.00031 0.00090 0.00061 2.09752 A51 2.23344 -0.00008 0.00023 -0.00075 -0.00051 2.23293 A52 2.00194 0.00021 0.00004 0.00031 0.00037 2.00231 A53 2.09973 -0.00021 0.00010 -0.00060 -0.00051 2.09923 A54 2.18151 -0.00000 -0.00015 0.00029 0.00014 2.18165 A55 2.11952 0.00008 -0.00033 0.00080 0.00047 2.11999 A56 2.08574 -0.00003 0.00019 -0.00043 -0.00024 2.08550 A57 2.07792 -0.00005 0.00015 -0.00037 -0.00023 2.07769 A58 2.10699 -0.00002 -0.00010 0.00010 0.00000 2.10699 A59 2.10432 -0.00005 0.00016 -0.00046 -0.00030 2.10403 A60 2.07187 0.00007 -0.00006 0.00035 0.00029 2.07216 A61 2.09001 0.00013 -0.00015 0.00059 0.00043 2.09045 A62 2.10062 -0.00003 -0.00015 0.00023 0.00008 2.10070 A63 2.09256 -0.00010 0.00030 -0.00082 -0.00051 2.09204 A64 2.09424 -0.00014 0.00034 -0.00094 -0.00060 2.09364 A65 2.09354 0.00038 -0.00003 0.00088 0.00085 2.09439 A66 2.09541 -0.00024 -0.00031 0.00006 -0.00025 2.09516 A67 2.08980 0.00005 -0.00027 0.00061 0.00034 2.09014 A68 2.09175 -0.00008 0.00032 -0.00084 -0.00051 2.09124 A69 2.10163 0.00003 -0.00005 0.00022 0.00017 2.10181 A70 2.10741 0.00003 0.00004 0.00001 0.00005 2.10746 A71 2.07718 -0.00010 0.00024 -0.00075 -0.00051 2.07667 A72 2.09859 0.00007 -0.00028 0.00074 0.00046 2.09905 A73 3.15752 -0.00141 -0.00780 -0.02826 -0.03606 3.12146 A74 3.14243 -0.00004 -0.00045 -0.00040 -0.00086 3.14158 D1 -0.02073 0.00028 0.00716 -0.00481 0.00235 -0.01838 D2 3.06603 0.00014 0.00433 -0.00253 0.00179 3.06782 D3 0.01164 -0.00028 -0.00747 0.00548 -0.00199 0.00965 D4 3.14136 -0.00009 -0.00189 0.00067 -0.00122 3.14015 D5 -2.99179 0.00007 -0.00206 0.00568 0.00363 -2.98816 D6 -0.94860 0.00015 -0.00160 0.00513 0.00353 -0.94507 D7 1.20254 -0.00016 -0.00140 0.00373 0.00233 1.20487 D8 0.00130 0.00014 0.00215 -0.00147 0.00068 0.00198 D9 3.13490 -0.00001 0.00039 -0.00097 -0.00058 3.13431 D10 -0.00989 -0.00012 -0.00194 0.00122 -0.00072 -0.01061 D11 3.13522 -0.00006 0.00031 -0.00155 -0.00124 3.13398 D12 -0.01320 0.00001 0.00008 -0.00021 -0.00013 -0.01333 D13 -3.03396 -0.00004 -0.00003 -0.00011 -0.00014 -3.03410 D14 0.00740 -0.00010 -0.00142 0.00107 -0.00034 0.00705 D15 -3.12635 0.00005 0.00031 0.00059 0.00089 -3.12546 D16 0.01537 0.00007 0.00126 -0.00071 0.00055 0.01591 D17 -3.12954 0.00001 -0.00086 0.00190 0.00104 -3.12850 D18 3.02316 0.00006 0.00138 -0.00097 0.00041 3.02358 D19 -0.12174 -0.00000 -0.00074 0.00164 0.00090 -0.12084 D20 1.72850 -0.00013 0.00042 -0.00297 -0.00254 1.72596 D21 -0.39082 0.00005 0.00013 -0.00035 -0.00023 -0.39104 D22 -2.46901 -0.00003 0.00043 -0.00146 -0.00104 -2.47004 D23 -1.26665 -0.00010 0.00025 -0.00256 -0.00231 -1.26896 D24 2.89722 0.00009 -0.00005 0.00005 0.00001 2.89723 D25 0.81903 -0.00000 0.00025 -0.00105 -0.00080 0.81823 D26 0.02415 -0.00020 -0.00474 0.00270 -0.00203 0.02211 D27 -3.06471 -0.00005 -0.00199 0.00050 -0.00149 -3.06620 D28 -0.01548 -0.00001 -0.00105 0.00156 0.00051 -0.01497 D29 3.12880 0.00006 0.00088 0.00060 0.00148 3.13029 D30 1.17299 0.00028 0.01184 0.00291 0.01474 1.18773 D31 -0.90113 0.00006 0.01248 0.00131 0.01378 -0.88735 D32 -2.99940 0.00024 0.01027 0.00516 0.01543 -2.98397 D33 -3.01883 0.00014 0.01208 0.00061 0.01269 -3.00614 D34 1.19023 -0.00008 0.01272 -0.00099 0.01173 1.20196 D35 -0.90804 0.00011 0.01052 0.00286 0.01338 -0.89466 D36 -0.92681 0.00015 0.01188 0.00111 0.01298 -0.91383 D37 -3.00093 -0.00007 0.01251 -0.00049 0.01202 -2.98891 D38 1.18399 0.00011 0.01031 0.00336 0.01367 1.19766 D39 -0.07551 -0.00023 -0.00229 0.00170 -0.00059 -0.07609 D40 -3.09471 -0.00029 -0.00348 0.00378 0.00031 -3.09441 D41 1.91939 -0.00017 -0.00308 0.00384 0.00076 1.92016 D42 -1.09981 -0.00023 -0.00427 0.00593 0.00166 -1.09816 D43 -2.25489 -0.00001 -0.00132 0.00148 0.00016 -2.25474 D44 1.00909 -0.00007 -0.00251 0.00357 0.00105 1.01014 D45 0.20865 0.00001 0.00014 0.00003 0.00017 0.20883 D46 -2.96079 0.00004 -0.00077 0.00270 0.00194 -2.95885 D47 -1.81555 -0.00003 0.00167 -0.00327 -0.00161 -1.81716 D48 1.29819 0.00000 0.00076 -0.00060 0.00016 1.29835 D49 2.37741 -0.00002 -0.00055 0.00051 -0.00004 2.37737 D50 -0.79203 0.00001 -0.00146 0.00318 0.00173 -0.79031 D51 -3.04205 0.00007 -0.00140 0.00331 0.00191 -3.04014 D52 0.04939 -0.00008 0.00001 -0.00202 -0.00201 0.04738 D53 -0.01869 0.00006 -0.00010 0.00096 0.00086 -0.01784 D54 3.07274 -0.00009 0.00130 -0.00437 -0.00306 3.06968 D55 -0.00931 -0.00018 0.00009 -0.00223 -0.00214 -0.01146 D56 3.06908 0.00004 0.00125 -0.00270 -0.00146 3.06763 D57 -3.03011 -0.00027 -0.00101 -0.00035 -0.00135 -3.03146 D58 0.04829 -0.00004 0.00016 -0.00082 -0.00066 0.04763 D59 -3.13777 -0.00008 -0.00015 -0.00148 -0.00163 -3.13940 D60 -0.03542 -0.00002 -0.00011 0.00008 -0.00003 -0.03546 D61 0.05268 0.00006 -0.00151 0.00367 0.00216 0.05485 D62 -3.12815 0.00012 -0.00147 0.00523 0.00376 -3.12439 D63 -3.12071 0.00002 0.00030 0.00030 0.00060 -3.12011 D64 0.05776 0.00005 0.00027 0.00034 0.00061 0.05837 D65 0.06059 -0.00005 0.00027 -0.00131 -0.00104 0.05955 D66 -3.04413 -0.00002 0.00024 -0.00126 -0.00102 -3.04515 D67 -0.03092 0.00007 -0.00022 0.00146 0.00125 -0.02968 D68 3.07200 0.00004 -0.00019 0.00142 0.00124 3.07324 D69 3.05387 0.00018 0.00127 -0.00108 0.00020 3.05407 D70 -0.02312 -0.00002 0.00000 -0.00041 -0.00041 -0.02353 D71 0.03290 0.00009 0.00148 -0.00065 0.00082 0.03373 D72 3.11488 -0.00006 -0.00160 0.00182 0.00023 3.11511 D73 -3.08132 0.00006 0.00236 -0.00326 -0.00090 -3.08222 D74 0.00066 -0.00008 -0.00071 -0.00079 -0.00150 -0.00084 D75 -0.00067 0.00023 0.00667 -0.00534 0.00133 0.00066 D76 3.13809 0.00015 0.00463 -0.00433 0.00030 3.13838 D77 -3.12924 0.00002 0.00055 -0.00008 0.00047 -3.12877 D78 0.00952 -0.00006 -0.00149 0.00093 -0.00056 0.00896 D79 -3.10389 -0.00001 -0.00197 0.00405 0.00208 -3.10181 D80 0.03472 0.00000 -0.00189 0.00422 0.00232 0.03705 D81 0.04069 0.00008 0.00018 0.00299 0.00316 0.04385 D82 -3.10388 0.00009 0.00025 0.00315 0.00341 -3.10048 D83 3.13992 0.00001 -0.00011 0.00045 0.00034 3.14025 D84 0.00231 0.00002 -0.00014 0.00073 0.00058 0.00290 D85 0.00129 -0.00000 -0.00019 0.00029 0.00010 0.00139 D86 -3.13631 0.00001 -0.00022 0.00056 0.00034 -3.13597 D87 -3.14002 -0.00001 0.00004 -0.00038 -0.00033 -3.14035 D88 0.00195 -0.00001 -0.00001 -0.00034 -0.00035 0.00160 D89 -0.00133 -0.00000 0.00012 -0.00022 -0.00010 -0.00143 D90 3.14063 -0.00000 0.00006 -0.00017 -0.00011 3.14052 D91 -0.00047 0.00000 0.00009 -0.00014 -0.00005 -0.00051 D92 -3.14061 0.00000 0.00005 0.00003 0.00008 -3.14054 D93 3.13721 -0.00001 0.00012 -0.00041 -0.00029 3.13692 D94 -0.00294 -0.00000 0.00008 -0.00024 -0.00017 -0.00310 D95 -0.00033 0.00000 0.00009 -0.00009 -0.00000 -0.00033 D96 -3.14071 0.00000 0.00007 -0.00007 0.00000 -3.14070 D97 3.13982 -0.00000 0.00012 -0.00025 -0.00012 3.13970 D98 -0.00055 -0.00000 0.00011 -0.00023 -0.00012 -0.00067 D99 0.00029 -0.00001 -0.00016 0.00015 -0.00000 0.00029 D100 -3.14122 -0.00000 -0.00002 0.00002 0.00000 -3.14122 D101 3.14066 -0.00001 -0.00014 0.00013 -0.00001 3.14066 D102 -0.00085 0.00000 -0.00000 0.00000 0.00000 -0.00085 D103 0.00055 0.00000 0.00005 -0.00000 0.00005 0.00060 D104 -3.14142 0.00001 0.00011 -0.00004 0.00007 -3.14135 D105 -3.14112 -0.00000 -0.00009 0.00013 0.00005 -3.14107 D106 0.00010 0.00000 -0.00003 0.00009 0.00006 0.00015 Item Value Threshold Converged? Maximum Force 0.001413 0.000002 NO RMS Force 0.000228 0.000001 NO Maximum Displacement 0.078168 0.000006 NO RMS Displacement 0.013358 0.000004 NO Predicted change in Energy=-4.606688D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.179399 5.355020 7.778336 2 9 0 0.027806 7.363336 1.075755 3 9 0 2.837136 10.160672 4.817470 4 8 0 2.571179 5.932113 5.050159 5 1 0 1.622350 5.745632 5.050837 6 7 0 4.952571 6.177901 1.650744 7 7 0 4.794568 8.222517 2.636379 8 7 0 4.641176 7.228764 3.554654 9 7 0 1.770790 7.735867 8.786104 10 7 0 0.081920 9.083016 16.084995 11 6 0 4.982173 7.532080 1.521034 12 6 0 4.727014 6.027162 2.945555 13 6 0 4.277261 7.534438 4.917674 14 6 0 2.758229 7.331052 5.156621 15 6 0 1.970668 8.095923 4.047197 16 6 0 1.284283 7.378460 3.065465 17 6 0 0.691240 8.069604 2.017812 18 6 0 0.724515 9.462669 1.937833 19 6 0 1.431705 10.156385 2.899970 20 6 0 2.049231 9.481724 3.920032 21 6 0 2.368568 7.850388 6.482917 22 6 0 2.086917 7.132016 7.627188 23 6 0 1.814027 5.511909 9.419288 24 6 0 1.627157 6.853303 9.787619 25 6 0 1.295810 7.315686 11.137852 26 6 0 1.186310 6.420328 12.212188 27 6 0 0.873870 6.874449 13.482560 28 6 0 0.664544 8.244773 13.700843 29 6 0 0.772745 9.149442 12.632575 30 6 0 1.085573 8.683985 11.367278 31 6 0 0.343921 8.717387 15.006129 32 1 0 5.155397 8.030104 0.576767 33 1 0 4.621822 5.097286 3.485159 34 1 0 1.244654 6.296045 3.073352 35 1 0 0.164338 9.952370 1.142280 36 1 0 2.313918 8.928504 6.593372 37 1 0 1.739143 4.633530 10.046100 38 1 0 1.348997 5.357932 12.063518 39 1 0 0.791666 6.177286 14.309012 40 1 0 0.610847 10.208103 12.803873 41 1 0 1.171450 9.375436 10.536263 42 1 0 4.557907 8.567863 5.112387 43 1 0 4.820206 6.873534 5.597857 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.320333 0.000000 3 F 5.682749 5.451409 0.000000 4 O 2.815933 4.930825 4.243299 0.000000 5 H 2.811073 4.578298 4.585057 0.966981 0.000000 6 N 6.776060 5.097959 5.510507 4.157819 4.778897 7 N 6.442156 5.088788 3.513566 4.001968 4.693350 8 N 5.235528 5.238916 3.666790 2.864040 3.681244 9 N 2.617440 7.913675 4.771459 4.225096 4.235008 10 N 9.343338 15.107532 11.649449 11.742751 11.630293 11 C 7.193675 4.977198 4.730451 4.563717 5.190310 12 C 5.504352 5.231068 4.915446 3.014302 3.761703 13 C 4.163445 5.731273 2.996850 2.344293 3.204077 14 C 3.333637 4.910166 2.850965 1.415397 1.953194 15 C 4.634385 3.625033 2.367968 2.459394 2.579242 16 C 5.206409 2.353277 3.636149 2.772549 2.592705 17 C 6.539665 1.351455 4.100673 4.159107 3.932817 18 C 7.287040 2.373980 3.639050 5.055845 4.930849 19 C 6.885536 3.619367 2.377406 4.875058 4.910938 20 C 5.650942 4.082112 1.373739 3.761563 3.926746 21 C 2.817935 5.912173 2.886292 2.402837 2.652865 22 C 1.785810 6.871297 4.198821 2.883635 2.962342 23 C 1.688442 8.731147 6.620761 4.454115 4.378897 24 C 2.566524 8.872127 6.091397 4.917651 4.864572 25 C 3.988896 10.141790 7.100483 6.371879 6.294716 26 C 4.666921 11.236171 8.449689 7.311010 7.206268 27 C 6.045763 12.445226 9.472986 8.652990 8.539813 28 C 6.761772 12.671828 9.343722 9.155217 9.054596 29 C 6.319807 11.717731 8.146175 8.430813 8.354072 30 C 5.015872 10.429690 6.938916 7.048816 6.987094 31 C 8.180189 13.999597 10.588105 10.575432 10.467739 32 H 8.238642 5.194782 5.281781 5.575929 6.141541 33 H 4.946031 5.660848 5.531549 2.711328 3.445074 34 H 4.888369 2.571035 4.529160 2.408295 2.087117 35 H 8.320658 2.593485 4.549095 6.101383 5.924463 36 H 3.767230 6.174153 2.223921 3.380243 3.603936 37 H 2.420150 9.531401 7.687227 5.228578 5.118893 38 H 4.364901 11.247139 8.819641 7.142171 7.028707 39 H 6.726935 13.308242 10.494793 9.431497 9.305384 40 H 7.160224 12.082276 8.291034 9.069017 9.002575 41 H 4.978541 9.739491 6.007969 6.626692 6.593079 42 H 4.804888 6.186041 2.363275 3.301233 4.072625 43 H 3.746230 6.607300 3.917506 2.498873 3.434775 6 7 8 9 10 6 N 0.000000 7 N 2.275279 0.000000 8 N 2.196850 1.361729 0.000000 9 N 7.966451 6.870166 5.988684 0.000000 10 N 15.508402 14.276372 13.462337 7.611892 0.000000 11 C 1.360699 1.325101 2.084200 7.945801 15.444314 12 C 1.322926 2.218048 1.349895 6.765423 14.267447 13 C 3.601259 2.438313 1.443501 4.613862 12.029465 14 C 4.293724 3.360508 2.474319 3.783128 11.386894 15 C 4.279432 3.159247 2.850645 4.756767 12.224987 16 C 4.110853 3.635746 3.395651 5.752403 13.185573 17 C 4.676775 4.152506 4.320983 6.861966 14.116795 18 C 5.361770 4.311760 4.790060 7.139703 14.166837 19 C 5.457600 3.888210 4.393209 6.373418 13.297327 20 C 4.949171 3.281805 3.453623 5.177277 12.329461 21 C 5.729239 4.562873 3.758442 2.382252 9.947263 22 C 6.696281 5.781759 4.808236 1.344492 8.908474 23 C 8.405015 7.889163 6.733075 2.312744 7.757876 24 C 8.816081 7.940244 6.933624 1.342603 6.856845 25 C 10.230917 9.237895 8.288783 2.435750 5.391772 26 C 11.215506 10.390550 9.356418 3.716223 4.827859 27 C 12.534466 11.611581 10.624568 4.858313 3.503944 28 C 12.956235 11.810164 10.944909 5.063342 2.593507 29 C 12.120298 10.814721 10.052981 4.217776 3.521484 30 C 10.753844 9.497273 8.706152 2.833886 4.839773 31 C 14.354614 13.155375 12.321473 6.456628 1.168880 32 H 2.150632 2.099814 3.126400 8.884557 16.350961 33 H 2.154577 3.243045 2.132698 6.571949 13.973283 34 H 3.973213 4.062528 3.554994 5.914850 13.357470 35 H 6.118196 5.163696 5.768852 8.119213 14.968210 36 H 6.241624 4.723329 4.187965 2.554494 9.751748 37 H 9.121030 8.781823 7.569406 3.348595 7.681964 38 H 11.049160 10.437852 9.313389 4.071109 5.626190 39 H 13.324597 12.508260 11.470857 5.821544 3.478667 40 H 12.628752 11.172467 10.519889 4.857971 3.508753 41 H 10.172194 8.767233 8.086412 2.471932 5.662245 42 H 4.225003 2.511153 2.055882 4.685770 11.861618 43 H 4.010127 3.254346 2.081566 4.495273 11.718073 11 12 13 14 15 11 C 0.000000 12 C 2.087856 0.000000 13 C 3.469016 2.522581 0.000000 14 C 4.266595 3.234974 1.551103 0.000000 15 C 3.970967 3.618125 2.528511 1.560802 0.000000 16 C 4.010393 3.700376 3.523198 2.558847 1.396308 17 C 4.352910 4.617331 4.642752 3.830147 2.399173 18 C 4.693458 5.370122 5.021906 4.363529 2.805407 19 C 4.625393 5.283145 4.363820 3.851578 2.419114 20 C 4.261273 4.478183 3.122712 2.580160 1.393839 21 C 5.617164 4.625943 2.488557 1.476687 2.480191 22 C 6.769614 5.487122 3.507280 2.567873 3.709308 23 C 8.746466 7.117598 5.515675 4.729813 5.963308 24 C 8.947251 7.556816 5.585997 4.791003 5.883414 25 C 10.301421 8.974809 6.901269 6.157436 7.165305 26 C 11.399357 9.927822 8.000322 7.285696 8.371972 27 C 12.664467 11.251360 9.239909 8.548716 9.577111 28 C 12.942087 11.708873 9.523674 8.844328 9.742742 29 C 11.991726 10.918940 8.626098 7.945979 8.732334 30 C 10.651709 9.552184 7.287367 6.572706 7.396810 31 C 14.309651 13.111303 10.892541 10.235410 11.096429 32 H 1.081515 3.131524 4.456487 5.216335 4.710701 33 H 3.148946 1.080235 2.847899 3.355067 4.041822 34 H 4.231610 3.495063 3.759235 2.775277 2.171413 35 H 5.404886 6.283078 6.084089 5.451103 3.892013 36 H 5.899000 5.248561 2.933615 2.193973 2.700745 37 H 9.570558 7.828622 6.415455 5.676456 6.930268 38 H 11.360935 9.746595 8.023402 7.320133 8.493790 39 H 13.525095 12.026540 10.108831 9.432115 10.506002 40 H 12.392419 11.472120 9.098528 8.448025 9.109874 41 H 9.959614 9.026174 6.678613 5.969750 6.662123 42 H 3.761737 3.343489 1.088413 2.184148 2.837457 43 H 4.132844 2.785630 1.092809 2.157721 3.466792 16 17 18 19 20 16 C 0.000000 17 C 1.388149 0.000000 18 C 2.434918 1.395756 0.000000 19 C 2.786752 2.383515 1.380966 0.000000 20 C 2.395652 2.730689 2.384187 1.370048 0.000000 21 C 3.616264 4.774793 5.095111 4.362665 3.054769 22 C 4.638348 5.855944 6.297368 5.650017 4.389254 23 C 6.643471 7.911024 8.530400 8.013666 6.786499 24 C 6.751348 7.919926 8.321220 7.641221 6.443238 25 C 8.072639 9.171097 9.464474 8.714972 7.573394 26 C 9.197291 10.338786 10.725272 10.036720 8.881252 27 C 10.437353 11.528321 11.832241 11.093849 9.981047 28 C 10.688585 11.684375 11.826043 10.995529 9.955485 29 C 9.743082 10.669859 10.699437 9.806721 8.811824 30 C 8.406187 9.377925 9.468429 8.601341 7.551589 31 C 12.052239 13.009098 13.095063 12.239815 11.242502 32 H 4.647986 4.691148 4.851542 4.876907 4.788829 33 H 4.064365 5.141717 6.053081 6.009474 5.102023 34 H 1.083169 2.136806 3.404035 3.868756 3.393046 35 H 3.402636 2.142193 1.089270 2.176538 3.389725 36 H 3.988598 4.930167 4.948291 3.990891 2.742783 37 H 7.514705 8.795346 9.491789 9.036792 7.818558 38 H 9.222346 10.426026 10.943872 10.344206 9.154908 39 H 11.318252 12.436420 12.800169 12.099963 10.974137 40 H 10.163512 10.996306 10.892173 9.937996 9.028799 41 H 7.733916 8.631327 8.610480 7.680532 6.675051 42 H 4.039948 4.977526 5.057012 4.146243 2.924091 43 H 4.378437 5.594253 6.072404 5.434855 4.158853 21 22 23 24 25 21 C 0.000000 22 C 1.380123 0.000000 23 C 3.794506 2.431222 0.000000 24 C 3.530570 2.226325 1.403541 0.000000 25 C 4.806780 3.603380 2.544724 1.465168 0.000000 26 C 6.022238 4.726502 3.003255 2.502069 1.402802 27 C 7.223682 5.985249 4.387549 3.771005 2.422887 28 C 7.426823 6.336456 5.207838 4.263348 2.798326 29 C 6.484789 5.554364 4.963983 3.754471 2.422903 30 C 5.118393 4.171279 3.793069 2.477909 1.403238 31 C 8.803183 7.745980 6.606746 5.688088 4.223083 32 H 6.533094 7.741483 9.782445 9.933435 11.266912 33 H 4.652234 5.265195 6.577957 7.195319 8.634082 34 H 3.912072 4.705920 6.419499 6.748202 8.128865 35 H 6.148119 7.328352 9.536669 9.299782 10.399221 36 H 1.085136 2.085107 4.461929 3.870570 4.928491 37 H 4.841552 3.494927 1.081689 2.237576 2.929578 38 H 6.196367 4.834555 2.689221 2.737375 2.166215 39 H 8.156816 6.872842 5.039578 4.647369 3.406813 40 H 6.971577 6.199933 5.912470 4.624431 3.407474 41 H 4.493159 3.785991 4.072761 2.670073 2.149406 42 H 2.680733 3.806793 5.951230 5.778132 6.965304 43 H 2.783542 3.414069 5.049205 5.267835 6.580913 26 27 28 29 30 26 C 0.000000 27 C 1.384807 0.000000 28 C 2.411832 1.403301 0.000000 29 C 2.792101 2.430698 1.404041 0.000000 30 C 2.418298 2.791712 2.411576 1.384012 0.000000 31 C 3.713786 2.449190 1.424757 2.450371 3.713812 32 H 12.398711 13.646483 13.872823 12.876454 11.551024 33 H 9.471759 10.823746 11.398550 10.719636 9.353998 34 H 9.139868 10.431858 10.820243 9.987158 8.632310 35 H 11.664588 12.738114 12.683991 11.534373 10.344470 36 H 6.255680 7.331697 7.328306 6.236666 4.935463 37 H 2.861854 4.192813 5.249095 5.293132 4.310319 38 H 1.085014 2.130552 3.388682 3.877040 3.408338 39 H 2.147437 1.084351 2.158827 3.412405 3.876044 40 H 3.876660 3.412191 2.159191 1.084582 2.147582 41 H 3.397295 3.876101 3.398518 2.145825 1.084466 42 H 8.147807 9.300515 9.435267 8.439131 7.155016 43 H 7.560422 8.817149 9.209138 8.429055 7.107140 31 32 33 34 35 31 C 0.000000 32 H 15.225937 0.000000 33 H 12.811648 4.164717 0.000000 34 H 12.209234 4.953161 3.607198 0.000000 35 H 13.919905 5.378250 6.995005 4.273738 0.000000 36 H 8.642913 6.714213 5.446617 4.523683 5.948396 37 H 6.574681 10.624301 7.181285 7.185241 10.490381 38 H 4.577672 12.392523 9.185182 9.039581 11.907381 39 H 2.671809 14.527547 11.532228 11.245415 13.711588 40 H 2.672717 13.224928 11.359877 10.506615 11.672940 41 H 4.593206 10.810795 8.940117 8.073602 9.465413 42 H 10.754821 4.606303 3.833649 4.505161 6.081287 43 H 10.580762 5.163463 2.767292 4.414883 7.142024 36 37 38 39 40 36 H 0.000000 37 H 5.540622 0.000000 38 H 6.603222 2.178749 0.000000 39 H 8.331719 4.631773 2.454425 0.000000 40 H 6.565679 6.320937 4.961567 4.306464 0.000000 41 H 4.129330 4.800855 4.301671 4.960447 2.479852 42 H 2.712723 6.911290 8.301746 10.221416 8.799354 43 H 3.390491 5.856401 7.493405 9.622792 8.986920 41 42 43 41 H 0.000000 42 H 6.445052 0.000000 43 H 6.630293 1.781919 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): 0.3449217 0.0569967 0.0543001 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 2809.4196107909 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ 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-17377.chk" B after Tr= 0.006845 -0.003090 0.001541 Rot= 1.000000 0.000007 0.000015 -0.000204 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= 36960300. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2653. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2836 1235. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2653. Iteration 1 A^-1*A deviation from orthogonality is 3.29D-15 for 1101 491. EnCoef did 9 forward-backward iterations EnCoef did 13 forward-backward iterations Error on total polarization charges = 0.00972 SCF Done: E(RM06L) = -1754.61733270 A.U. after 11 cycles NFock= 11 Conv=0.94D-08 -V/T= 2.0065 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000428855 -0.000210249 -0.000309484 2 9 0.000179091 0.000200432 0.000264827 3 9 -0.000201180 0.000147609 0.000032599 4 8 0.000048973 -0.000330060 0.000179193 5 1 -0.000039432 0.000014835 -0.000029258 6 7 0.000108035 -0.000173506 0.000325996 7 7 0.000133227 0.000244942 -0.000005489 8 7 -0.000003550 -0.000075415 0.000162724 9 7 0.000141054 0.000033243 -0.000096528 10 7 -0.000031704 0.000768420 -0.000298238 11 6 -0.000216101 -0.000090476 0.000242923 12 6 -0.000063136 -0.000129821 -0.000516080 13 6 0.000208005 0.000019158 -0.000209326 14 6 0.000394454 0.000635193 -0.000261322 15 6 -0.000297545 -0.000562740 -0.000176744 16 6 -0.000032761 0.000092566 0.000194807 17 6 -0.000133356 -0.000484811 -0.000217190 18 6 0.000140194 0.000688747 0.000057320 19 6 -0.000048509 -0.000831094 0.000080999 20 6 -0.000011762 0.000798525 -0.000146559 21 6 -0.000173039 0.000062601 0.000152036 22 6 -0.000376454 0.000277484 0.000088849 23 6 -0.000454707 0.000127298 0.000278136 24 6 0.000295718 -0.000260125 -0.000176143 25 6 0.000023475 -0.000062619 -0.000000205 26 6 -0.000044568 0.000109988 0.000175816 27 6 0.000011800 -0.000182757 0.000029968 28 6 -0.000065195 0.001104438 -0.000269084 29 6 0.000070143 -0.000228572 -0.000268619 30 6 -0.000096973 0.000308792 0.000096190 31 6 0.000076970 -0.001715558 0.000583129 32 1 -0.000005527 -0.000021525 0.000084569 33 1 0.000016416 0.000000752 -0.000046261 34 1 0.000057008 -0.000001802 -0.000063197 35 1 0.000019915 -0.000009425 0.000057930 36 1 0.000009787 -0.000051366 0.000000153 37 1 -0.000025677 0.000060725 0.000002148 38 1 0.000004759 0.000014157 0.000012559 39 1 -0.000004118 0.000010023 0.000001481 40 1 0.000002532 0.000004063 -0.000013782 41 1 0.000013815 -0.000065874 0.000005585 42 1 -0.000027923 -0.000185633 0.000067957 43 1 -0.000031009 -0.000050562 -0.000074384 ------------------------------------------------------------------- Cartesian Forces: Max 0.001715558 RMS 0.000294205 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001812266 RMS 0.000182627 Search for a local minimum. Step number 6 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 DE= -1.12D-05 DEPred=-4.61D-05 R= 2.42D-01 Trust test= 2.42D-01 RLast= 5.63D-02 DXMaxT set to 3.81D-01 ITU= 0 1 0 -1 1 0 Eigenvalues --- 0.00279 0.00965 0.01086 0.01143 0.01168 Eigenvalues --- 0.01355 0.01444 0.01568 0.01674 0.01690 Eigenvalues --- 0.01753 0.01800 0.01828 0.02003 0.02044 Eigenvalues --- 0.02049 0.02119 0.02121 0.02132 0.02150 Eigenvalues --- 0.02158 0.02171 0.02172 0.02176 0.02192 Eigenvalues --- 0.02201 0.02209 0.02213 0.02262 0.02291 Eigenvalues --- 0.02322 0.02431 0.02448 0.02479 0.02561 Eigenvalues --- 0.03552 0.04203 0.05468 0.06248 0.07010 Eigenvalues --- 0.07452 0.07579 0.09295 0.12290 0.13096 Eigenvalues --- 0.15830 0.15984 0.15994 0.16000 0.16000 Eigenvalues --- 0.16000 0.16002 0.16003 0.16015 0.16034 Eigenvalues --- 0.16259 0.17142 0.19498 0.21832 0.22041 Eigenvalues --- 0.22433 0.22927 0.23408 0.23485 0.23662 Eigenvalues --- 0.23708 0.23865 0.24473 0.24877 0.24912 Eigenvalues --- 0.24963 0.24992 0.24999 0.25565 0.25743 Eigenvalues --- 0.26298 0.26470 0.27535 0.27874 0.33014 Eigenvalues --- 0.34186 0.34373 0.34814 0.34857 0.35023 Eigenvalues --- 0.35057 0.35138 0.35161 0.35272 0.35363 Eigenvalues --- 0.35583 0.35598 0.35684 0.36267 0.37340 Eigenvalues --- 0.39589 0.41407 0.41503 0.41663 0.42291 Eigenvalues --- 0.43353 0.44084 0.44171 0.45126 0.45272 Eigenvalues --- 0.45422 0.46177 0.46669 0.46697 0.48362 Eigenvalues --- 0.48667 0.49106 0.50552 0.51170 0.52059 Eigenvalues --- 0.53061 0.53269 0.53803 0.55043 0.56214 Eigenvalues --- 0.58435 0.62570 1.22389 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 6 5 4 RFO step: Lambda=-6.06565000D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.58583 0.22020 0.19397 Iteration 1 RMS(Cart)= 0.00511957 RMS(Int)= 0.00004321 Iteration 2 RMS(Cart)= 0.00004415 RMS(Int)= 0.00000172 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000172 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.37469 0.00017 -0.00033 0.00099 0.00067 3.37536 R2 3.19069 0.00026 -0.00060 0.00146 0.00086 3.19155 R3 2.55388 -0.00038 0.00024 -0.00083 -0.00058 2.55330 R4 2.59599 -0.00002 -0.00077 0.00105 0.00028 2.59627 R5 1.82733 0.00004 -0.00071 0.00120 0.00048 1.82781 R6 2.67471 0.00030 -0.00010 0.00064 0.00054 2.67526 R7 2.57135 0.00005 0.00029 -0.00043 -0.00014 2.57121 R8 2.49997 -0.00046 -0.00010 -0.00010 -0.00020 2.49977 R9 2.57329 -0.00007 -0.00030 0.00063 0.00033 2.57362 R10 2.50408 -0.00009 -0.00009 0.00005 -0.00004 2.50404 R11 2.55093 0.00025 -0.00007 0.00032 0.00025 2.55118 R12 2.72782 -0.00019 0.00015 -0.00048 -0.00033 2.72749 R13 2.54072 -0.00019 -0.00018 0.00002 -0.00016 2.54056 R14 2.53715 0.00001 0.00045 -0.00069 -0.00025 2.53691 R15 2.20886 -0.00003 0.00011 -0.00019 -0.00008 2.20878 R16 2.04377 -0.00008 -0.00053 0.00077 0.00024 2.04401 R17 2.04135 -0.00003 -0.00051 0.00077 0.00026 2.04161 R18 2.93116 0.00004 -0.00019 0.00030 0.00011 2.93127 R19 2.05680 -0.00017 -0.00058 0.00072 0.00014 2.05695 R20 2.06511 -0.00003 -0.00054 0.00083 0.00029 2.06540 R21 2.94949 0.00013 0.00180 -0.00242 -0.00062 2.94887 R22 2.79053 0.00007 -0.00046 0.00085 0.00039 2.79093 R23 2.63864 -0.00011 -0.00024 0.00022 -0.00002 2.63862 R24 2.63397 0.00052 0.00093 -0.00069 0.00024 2.63421 R25 2.62322 0.00000 -0.00011 0.00019 0.00008 2.62330 R26 2.04689 -0.00000 -0.00038 0.00064 0.00026 2.04715 R27 2.63760 0.00025 0.00025 -0.00005 0.00021 2.63780 R28 2.60965 -0.00045 0.00007 -0.00075 -0.00068 2.60897 R29 2.05842 -0.00006 -0.00034 0.00044 0.00010 2.05853 R30 2.58902 -0.00047 0.00008 -0.00067 -0.00059 2.58843 R31 2.60805 -0.00016 0.00015 -0.00045 -0.00030 2.60776 R32 2.05061 -0.00005 -0.00045 0.00050 0.00005 2.05066 R33 2.65231 -0.00019 -0.00005 -0.00021 -0.00026 2.65205 R34 2.04410 -0.00005 -0.00042 0.00059 0.00017 2.04427 R35 2.76877 0.00007 0.00009 -0.00004 0.00004 2.76881 R36 2.65091 0.00004 0.00018 -0.00027 -0.00009 2.65083 R37 2.65174 0.00011 0.00008 0.00005 0.00013 2.65187 R38 2.61691 -0.00018 -0.00003 -0.00017 -0.00020 2.61670 R39 2.05038 -0.00001 -0.00058 0.00092 0.00034 2.05072 R40 2.65185 0.00002 0.00008 -0.00004 0.00004 2.65190 R41 2.04913 -0.00000 -0.00047 0.00074 0.00027 2.04940 R42 2.65325 0.00009 0.00014 -0.00015 -0.00001 2.65324 R43 2.69240 -0.00006 -0.00026 0.00032 0.00006 2.69246 R44 2.61540 -0.00014 -0.00008 -0.00006 -0.00014 2.61526 R45 2.04956 -0.00000 -0.00046 0.00074 0.00028 2.04985 R46 2.04934 -0.00005 -0.00042 0.00059 0.00017 2.04951 A1 1.54938 -0.00015 0.00010 -0.00051 -0.00040 1.54899 A2 1.89676 -0.00004 0.00094 -0.00163 -0.00070 1.89607 A3 1.78279 -0.00007 -0.00105 0.00184 0.00079 1.78358 A4 1.77553 -0.00026 -0.00131 0.00211 0.00080 1.77632 A5 1.91576 0.00008 0.00084 -0.00140 -0.00056 1.91520 A6 2.10669 -0.00013 -0.00017 -0.00001 -0.00018 2.10651 A7 2.25311 0.00005 -0.00065 0.00138 0.00073 2.25384 A8 1.95294 -0.00008 -0.00020 0.00004 -0.00015 1.95278 A9 2.02109 0.00024 0.00140 -0.00230 -0.00090 2.02020 A10 2.14718 -0.00010 -0.00064 0.00110 0.00045 2.14763 A11 2.11488 -0.00014 -0.00077 0.00119 0.00043 2.11530 A12 1.92948 0.00001 0.00011 -0.00025 -0.00014 1.92935 A13 2.21880 -0.00005 0.00008 -0.00016 -0.00008 2.21872 A14 2.13490 0.00004 -0.00019 0.00041 0.00022 2.13512 A15 1.94399 -0.00006 -0.00040 0.00058 0.00018 1.94416 A16 1.88071 0.00011 0.00057 -0.00029 0.00028 1.88099 A17 1.91176 -0.00006 -0.00035 0.00019 -0.00016 1.91159 A18 1.92779 0.00005 0.00082 -0.00112 -0.00030 1.92749 A19 1.88744 -0.00003 -0.00011 -0.00015 -0.00026 1.88718 A20 1.91215 -0.00001 -0.00054 0.00081 0.00027 1.91243 A21 1.82083 -0.00034 -0.00109 0.00064 -0.00045 1.82038 A22 1.94357 0.00004 -0.00061 0.00026 -0.00035 1.94322 A23 1.96090 0.00000 -0.00050 -0.00074 -0.00124 1.95966 A24 1.89695 0.00042 0.00104 -0.00007 0.00098 1.89792 A25 1.92908 0.00018 -0.00000 0.00116 0.00117 1.93024 A26 1.91019 -0.00028 0.00110 -0.00112 -0.00002 1.91018 A27 2.08978 -0.00013 -0.00157 0.00155 -0.00002 2.08976 A28 2.12191 0.00019 0.00201 -0.00205 -0.00005 2.12186 A29 2.06511 -0.00006 -0.00032 0.00046 0.00014 2.06525 A30 2.07694 0.00002 0.00055 -0.00061 -0.00006 2.07688 A31 2.12508 0.00001 -0.00055 0.00063 0.00009 2.12517 A32 2.07991 -0.00004 0.00010 -0.00025 -0.00015 2.07977 A33 2.06646 0.00002 -0.00016 0.00029 0.00013 2.06659 A34 2.08673 0.00001 0.00042 -0.00063 -0.00021 2.08652 A35 2.12939 -0.00003 -0.00029 0.00038 0.00009 2.12948 A36 2.06424 -0.00015 0.00006 -0.00067 -0.00061 2.06362 A37 2.06951 0.00009 -0.00014 0.00058 0.00044 2.06995 A38 2.14882 0.00006 0.00008 0.00007 0.00015 2.14896 A39 2.09692 0.00042 0.00014 0.00102 0.00116 2.09807 A40 2.05343 0.00031 0.00140 -0.00101 0.00039 2.05381 A41 2.09617 -0.00010 -0.00120 0.00155 0.00035 2.09652 A42 2.13190 -0.00020 -0.00017 -0.00051 -0.00068 2.13121 A43 2.23377 -0.00029 -0.00012 -0.00080 -0.00092 2.23285 A44 2.04219 0.00015 0.00037 0.00016 0.00054 2.04273 A45 2.00697 0.00014 -0.00029 0.00068 0.00040 2.00737 A46 1.96723 0.00012 0.00013 0.00014 0.00028 1.96752 A47 2.18652 -0.00025 -0.00027 -0.00025 -0.00052 2.18600 A48 2.12807 0.00012 0.00005 0.00008 0.00013 2.12821 A49 1.95268 -0.00001 0.00009 -0.00014 -0.00004 1.95264 A50 2.09752 0.00005 -0.00044 0.00081 0.00038 2.09790 A51 2.23293 -0.00004 0.00035 -0.00067 -0.00031 2.23262 A52 2.00231 0.00012 -0.00013 0.00050 0.00038 2.00269 A53 2.09923 -0.00004 0.00027 -0.00061 -0.00035 2.09888 A54 2.18165 -0.00008 -0.00015 0.00011 -0.00004 2.18161 A55 2.11999 -0.00003 -0.00040 0.00055 0.00015 2.12014 A56 2.08550 0.00004 0.00021 -0.00024 -0.00003 2.08548 A57 2.07769 -0.00001 0.00018 -0.00031 -0.00013 2.07756 A58 2.10699 0.00007 -0.00006 0.00019 0.00013 2.10712 A59 2.10403 -0.00003 0.00022 -0.00040 -0.00018 2.10385 A60 2.07216 -0.00004 -0.00016 0.00021 0.00005 2.07221 A61 2.09045 -0.00004 -0.00027 0.00039 0.00011 2.09056 A62 2.10070 0.00003 -0.00012 0.00022 0.00009 2.10079 A63 2.09204 0.00001 0.00040 -0.00060 -0.00021 2.09184 A64 2.09364 -0.00001 0.00046 -0.00075 -0.00029 2.09335 A65 2.09439 -0.00043 -0.00037 0.00007 -0.00030 2.09409 A66 2.09516 0.00044 -0.00008 0.00068 0.00059 2.09575 A67 2.09014 0.00006 -0.00031 0.00057 0.00027 2.09041 A68 2.09124 -0.00001 0.00041 -0.00066 -0.00025 2.09098 A69 2.10181 -0.00004 -0.00010 0.00009 -0.00001 2.10179 A70 2.10746 -0.00007 0.00000 -0.00009 -0.00009 2.10737 A71 2.07667 -0.00002 0.00036 -0.00067 -0.00031 2.07636 A72 2.09905 0.00009 -0.00036 0.00076 0.00040 2.09946 A73 3.12146 0.00181 0.01020 0.01467 0.02487 3.14633 A74 3.14158 0.00001 0.00008 -0.00030 -0.00022 3.14136 D1 -0.01838 0.00017 0.00337 0.00162 0.00499 -0.01339 D2 3.06782 0.00008 0.00188 0.00109 0.00297 3.07079 D3 0.00965 -0.00018 -0.00370 -0.00129 -0.00500 0.00466 D4 3.14015 -0.00005 -0.00064 -0.00108 -0.00171 3.13843 D5 -2.98816 -0.00009 -0.00275 0.00500 0.00225 -2.98591 D6 -0.94507 0.00023 -0.00243 0.00541 0.00298 -0.94209 D7 1.20487 -0.00009 -0.00181 0.00359 0.00178 1.20665 D8 0.00198 0.00009 0.00102 0.00056 0.00158 0.00356 D9 3.13431 0.00000 0.00048 -0.00075 -0.00028 3.13403 D10 -0.01061 -0.00007 -0.00088 -0.00039 -0.00127 -0.01188 D11 3.13398 -0.00002 0.00070 -0.00141 -0.00071 3.13326 D12 -0.01333 0.00002 0.00010 0.00020 0.00031 -0.01303 D13 -3.03410 0.00002 0.00004 0.00030 0.00034 -3.03376 D14 0.00705 -0.00007 -0.00072 -0.00048 -0.00119 0.00586 D15 -3.12546 0.00001 -0.00018 0.00081 0.00063 -3.12484 D16 0.01591 0.00003 0.00054 0.00011 0.00065 0.01656 D17 -3.12850 -0.00001 -0.00095 0.00107 0.00012 -3.12838 D18 3.02358 0.00002 0.00067 -0.00015 0.00052 3.02409 D19 -0.12084 -0.00002 -0.00082 0.00081 -0.00001 -0.12085 D20 1.72596 0.00010 0.00131 -0.00108 0.00023 1.72618 D21 -0.39104 0.00000 0.00017 0.00013 0.00030 -0.39074 D22 -2.47004 -0.00002 0.00069 -0.00078 -0.00010 -2.47014 D23 -1.26896 0.00009 0.00111 -0.00073 0.00038 -1.26858 D24 2.89723 -0.00000 -0.00003 0.00049 0.00046 2.89769 D25 0.81823 -0.00002 0.00049 -0.00043 0.00006 0.81829 D26 0.02211 -0.00011 -0.00203 -0.00149 -0.00352 0.01859 D27 -3.06620 -0.00000 -0.00059 -0.00097 -0.00156 -3.06775 D28 -0.01497 -0.00003 -0.00085 0.00050 -0.00035 -0.01532 D29 3.13029 0.00002 -0.00008 0.00142 0.00134 3.13163 D30 1.18773 -0.00004 0.00107 0.00288 0.00395 1.19169 D31 -0.88735 -0.00011 0.00185 0.00227 0.00413 -0.88322 D32 -2.98397 -0.00014 -0.00016 0.00299 0.00282 -2.98115 D33 -3.00614 0.00009 0.00207 0.00216 0.00422 -3.00192 D34 1.20196 0.00002 0.00285 0.00155 0.00440 1.20636 D35 -0.89466 -0.00001 0.00083 0.00226 0.00309 -0.89156 D36 -0.91383 0.00009 0.00182 0.00240 0.00422 -0.90961 D37 -2.98891 0.00002 0.00261 0.00179 0.00439 -2.98452 D38 1.19766 -0.00001 0.00059 0.00250 0.00309 1.20074 D39 -0.07609 -0.00014 -0.00114 -0.00461 -0.00575 -0.08184 D40 -3.09441 -0.00021 -0.00223 -0.00426 -0.00649 -3.10090 D41 1.92016 -0.00028 -0.00218 -0.00373 -0.00591 1.91424 D42 -1.09816 -0.00035 -0.00327 -0.00338 -0.00666 -1.10481 D43 -2.25474 0.00003 -0.00087 -0.00303 -0.00390 -2.25863 D44 1.01014 -0.00004 -0.00196 -0.00268 -0.00464 1.00550 D45 0.20883 -0.00006 0.00001 0.00006 0.00008 0.20890 D46 -2.95885 -0.00006 -0.00127 0.00217 0.00091 -2.95794 D47 -1.81716 0.00025 0.00168 -0.00102 0.00066 -1.81651 D48 1.29835 0.00025 0.00040 0.00109 0.00148 1.29983 D49 2.37737 -0.00020 -0.00032 -0.00095 -0.00127 2.37610 D50 -0.79031 -0.00020 -0.00160 0.00116 -0.00044 -0.79074 D51 -3.04014 -0.00003 -0.00164 0.00196 0.00032 -3.03982 D52 0.04738 -0.00009 0.00084 -0.00302 -0.00218 0.04520 D53 -0.01784 0.00006 -0.00042 0.00144 0.00102 -0.01681 D54 3.06968 -0.00000 0.00206 -0.00353 -0.00147 3.06821 D55 -0.01146 -0.00012 0.00094 -0.00189 -0.00095 -0.01241 D56 3.06763 0.00003 0.00136 -0.00128 0.00008 3.06771 D57 -3.03146 -0.00018 -0.00005 -0.00162 -0.00167 -3.03313 D58 0.04763 -0.00003 0.00037 -0.00101 -0.00064 0.04699 D59 -3.13940 -0.00003 0.00058 -0.00163 -0.00105 -3.14045 D60 -0.03546 -0.00004 -0.00006 -0.00040 -0.00045 -0.03591 D61 0.05485 0.00003 -0.00181 0.00319 0.00138 0.05623 D62 -3.12439 0.00002 -0.00245 0.00442 0.00197 -3.12242 D63 -3.12011 -0.00003 -0.00007 0.00009 0.00002 -3.12009 D64 0.05837 0.00002 -0.00009 0.00066 0.00057 0.05894 D65 0.05955 -0.00002 0.00059 -0.00118 -0.00058 0.05897 D66 -3.04515 0.00003 0.00057 -0.00060 -0.00003 -3.04519 D67 -0.02968 0.00005 -0.00065 0.00165 0.00100 -0.02868 D68 3.07324 0.00000 -0.00063 0.00105 0.00043 3.07366 D69 3.05407 0.00015 0.00069 -0.00003 0.00066 3.05473 D70 -0.02353 -0.00003 0.00017 -0.00056 -0.00039 -0.02392 D71 0.03373 0.00006 0.00055 0.00078 0.00133 0.03506 D72 3.11511 -0.00005 -0.00106 0.00020 -0.00086 3.11425 D73 -3.08222 0.00006 0.00180 -0.00129 0.00051 -3.08171 D74 -0.00084 -0.00005 0.00019 -0.00187 -0.00168 -0.00252 D75 0.00066 0.00017 0.00349 0.00076 0.00426 0.00492 D76 3.13838 0.00011 0.00268 -0.00020 0.00248 3.14086 D77 -3.12877 0.00002 0.00014 0.00051 0.00066 -3.12812 D78 0.00896 -0.00003 -0.00067 -0.00045 -0.00113 0.00783 D79 -3.10181 0.00001 -0.00206 0.00330 0.00124 -3.10057 D80 0.03705 0.00001 -0.00211 0.00356 0.00145 0.03849 D81 0.04385 0.00006 -0.00120 0.00431 0.00311 0.04696 D82 -3.10048 0.00007 -0.00126 0.00457 0.00332 -3.09716 D83 3.14025 0.00000 -0.00021 0.00040 0.00019 3.14045 D84 0.00290 0.00001 -0.00033 0.00075 0.00042 0.00332 D85 0.00139 -0.00000 -0.00015 0.00014 -0.00001 0.00137 D86 -3.13597 0.00000 -0.00027 0.00049 0.00022 -3.13575 D87 -3.14035 -0.00000 0.00017 -0.00039 -0.00023 -3.14058 D88 0.00160 -0.00001 0.00014 -0.00041 -0.00027 0.00133 D89 -0.00143 0.00000 0.00011 -0.00014 -0.00003 -0.00146 D90 3.14052 -0.00000 0.00008 -0.00016 -0.00007 3.14045 D91 -0.00051 0.00000 0.00007 -0.00006 0.00002 -0.00050 D92 -3.14054 0.00000 -0.00000 0.00009 0.00009 -3.14045 D93 3.13692 -0.00000 0.00019 -0.00040 -0.00021 3.13671 D94 -0.00310 -0.00000 0.00012 -0.00025 -0.00014 -0.00324 D95 -0.00033 0.00000 0.00005 -0.00004 0.00001 -0.00032 D96 -3.14070 -0.00000 0.00004 -0.00008 -0.00004 -3.14074 D97 3.13970 -0.00000 0.00013 -0.00018 -0.00006 3.13964 D98 -0.00067 -0.00000 0.00012 -0.00022 -0.00011 -0.00078 D99 0.00029 -0.00000 -0.00009 0.00004 -0.00005 0.00024 D100 -3.14122 -0.00000 -0.00001 0.00002 0.00000 -3.14122 D101 3.14066 -0.00000 -0.00008 0.00008 -0.00000 3.14066 D102 -0.00085 0.00000 -0.00000 0.00006 0.00006 -0.00080 D103 0.00060 0.00000 0.00001 0.00005 0.00006 0.00066 D104 -3.14135 0.00000 0.00004 0.00007 0.00011 -3.14125 D105 -3.14107 -0.00000 -0.00007 0.00007 0.00000 -3.14107 D106 0.00015 0.00000 -0.00004 0.00009 0.00005 0.00020 Item Value Threshold Converged? Maximum Force 0.001812 0.000002 NO RMS Force 0.000183 0.000001 NO Maximum Displacement 0.044247 0.000006 NO RMS Displacement 0.005119 0.000004 NO Predicted change in Energy=-3.009935D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.182236 5.355442 7.778102 2 9 0 0.036053 7.360809 1.073184 3 9 0 2.828758 10.162184 4.824441 4 8 0 2.570573 5.932093 5.053683 5 1 0 1.621065 5.747748 5.053398 6 7 0 4.947755 6.182474 1.646011 7 7 0 4.795454 8.223932 2.637410 8 7 0 4.640511 7.228070 3.553397 9 7 0 1.774461 7.736186 8.787719 10 7 0 0.078941 9.106431 16.076076 11 6 0 4.979610 7.536824 1.519460 12 6 0 4.722572 6.028067 2.940346 13 6 0 4.279025 7.531367 4.917408 14 6 0 2.759762 7.331197 5.157973 15 6 0 1.971541 8.095015 4.048753 16 6 0 1.288500 7.376778 3.065269 17 6 0 0.695092 8.067553 2.017523 18 6 0 0.724238 9.460921 1.939332 19 6 0 1.427157 10.154716 2.904026 20 6 0 2.045586 9.481413 3.924020 21 6 0 2.370813 7.851504 6.484329 22 6 0 2.088916 7.132855 7.628174 23 6 0 1.811069 5.511317 9.418318 24 6 0 1.628418 6.852785 9.787973 25 6 0 1.296670 7.314648 11.138311 26 6 0 1.185966 6.418959 12.212188 27 6 0 0.872966 6.872556 13.482491 28 6 0 0.664171 8.242868 13.701499 29 6 0 0.773558 9.147833 12.633614 30 6 0 1.086983 8.683008 11.368313 31 6 0 0.342924 8.714427 15.007046 32 1 0 5.153478 8.037251 0.576437 33 1 0 4.615555 5.096526 3.476987 34 1 0 1.253639 6.294046 3.070564 35 1 0 0.164022 9.950358 1.143569 36 1 0 2.316326 8.929664 6.594721 37 1 0 1.732977 4.632636 10.044470 38 1 0 1.348434 5.356415 12.063038 39 1 0 0.789907 6.175004 14.308717 40 1 0 0.612058 10.206622 12.805452 41 1 0 1.173913 9.374648 10.537448 42 1 0 4.562275 8.563710 5.114501 43 1 0 4.821072 6.867136 5.595308 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.320076 0.000000 3 F 5.678632 5.451498 0.000000 4 O 2.811724 4.930456 4.244158 0.000000 5 H 2.809417 4.577809 4.582378 0.967238 0.000000 6 N 6.777508 5.083446 5.516399 4.162441 4.781855 7 N 6.440796 5.083668 3.522473 4.005121 4.695235 8 N 5.234308 5.231645 3.675190 2.866192 3.682175 9 N 2.617928 7.916882 4.764933 4.222745 4.233506 10 N 9.346130 15.104165 11.630796 11.737879 11.625761 11 C 7.194048 4.966780 4.737254 4.568299 5.193201 12 C 5.505417 5.217849 4.922120 3.017698 3.763364 13 C 4.161099 5.727997 3.005514 2.344153 3.203832 14 C 3.331999 4.909682 2.851401 1.415684 1.953172 15 C 4.632245 3.624801 2.368481 2.459056 2.577170 16 C 5.205320 2.353143 3.636697 2.772114 2.591717 17 C 6.538456 1.351146 4.101072 4.158832 3.931343 18 C 7.285049 2.373664 3.639317 5.055765 4.928424 19 C 6.881845 3.618435 2.377506 4.874318 4.907013 20 C 5.647676 4.081966 1.373887 3.761571 3.923769 21 C 2.817753 5.913745 2.881698 2.402248 2.652447 22 C 1.786164 6.872707 4.193461 2.881290 2.960892 23 C 1.688896 8.729980 6.615887 4.450162 4.375446 24 C 2.566774 8.873627 6.085194 4.914146 4.861827 25 C 3.989200 10.143868 7.093709 6.368437 6.291786 26 C 4.667412 11.237739 8.443299 7.307419 7.203339 27 C 6.046146 12.447077 9.466182 8.649344 8.536654 28 C 6.762277 12.674656 9.336562 9.151982 9.051570 29 C 6.320016 11.720960 8.138546 8.427669 8.350959 30 C 5.016163 10.432753 6.931378 7.045788 6.984207 31 C 8.180677 14.002819 10.581154 10.572286 10.464699 32 H 8.239197 5.185785 5.288213 5.581113 6.145157 33 H 4.948502 5.645979 5.537974 2.714054 3.446176 34 H 4.889190 2.570997 4.529853 2.407921 2.089276 35 H 8.318862 2.593665 4.549122 6.101389 5.922135 36 H 3.767416 6.176432 2.217112 3.380069 3.603283 37 H 2.420890 9.529242 7.682795 5.224760 5.115349 38 H 4.365307 11.247970 8.813856 7.138354 7.025847 39 H 6.727496 13.309912 10.488375 9.427907 9.302381 40 H 7.160562 12.086213 8.283253 9.066273 8.999666 41 H 4.978425 9.742821 5.999765 6.623709 6.590079 42 H 4.801285 6.185944 2.375781 3.300906 4.072357 43 H 3.743429 6.602251 3.926944 2.496479 3.433182 6 7 8 9 10 6 N 0.000000 7 N 2.274559 0.000000 8 N 2.196769 1.361902 0.000000 9 N 7.967924 6.869541 5.989203 0.000000 10 N 15.507471 14.269619 13.459333 7.607398 0.000000 11 C 1.360623 1.325082 2.084998 7.946088 15.439407 12 C 1.322820 2.217860 1.350027 6.767629 14.268393 13 C 3.601215 2.438183 1.443325 4.614553 12.026529 14 C 4.294270 3.360692 2.474372 3.782842 11.381706 15 C 4.276544 3.159587 2.849626 4.756617 12.217259 16 C 4.102537 3.633106 3.390628 5.754283 13.180889 17 C 4.666550 4.149901 4.316244 6.863701 14.110344 18 C 5.354657 4.311874 4.788321 7.139894 14.155903 19 C 5.454899 3.891585 4.394608 6.370852 13.282300 20 C 4.949234 3.286092 3.456667 5.174446 12.315874 21 C 5.730237 4.562496 3.759064 2.382129 9.941284 22 C 6.697945 5.781308 4.808691 1.344409 8.905170 23 C 8.408211 7.889584 6.734262 2.312799 7.762142 24 C 8.818098 7.939818 6.934225 1.342473 6.857116 25 C 10.233083 9.237618 8.289733 2.435417 5.392112 26 C 11.218336 10.390510 9.357521 3.715965 4.835043 27 C 12.537240 11.611542 10.625803 4.857925 3.513880 28 C 12.958747 11.810247 10.946464 5.063073 2.593617 29 C 12.122075 10.814496 10.054310 4.217281 3.512087 30 C 10.755528 9.496956 8.707314 2.833471 4.833060 31 C 14.357315 13.155740 12.323335 6.456491 1.168837 32 H 2.150933 2.100153 3.127331 8.884456 16.344200 33 H 2.154556 3.243134 2.133059 6.575979 13.978456 34 H 3.960845 4.056665 3.546326 5.919197 13.357873 35 H 6.110115 5.163553 5.766895 8.119675 14.956578 36 H 6.241891 4.722758 4.188903 2.554848 9.743369 37 H 9.125290 8.782978 7.571266 3.348607 7.689665 38 H 11.052237 10.437771 9.314229 4.070936 5.637260 39 H 13.327861 12.508474 11.472271 5.821345 3.496039 40 H 12.630327 11.172329 10.521441 4.857613 3.491649 41 H 10.172979 8.766430 8.087154 2.471186 5.652195 42 H 4.224844 2.511136 2.055991 4.685001 11.855419 43 H 4.010206 3.254337 2.081412 4.497619 11.719588 11 12 13 14 15 11 C 0.000000 12 C 2.088381 0.000000 13 C 3.469423 2.522978 0.000000 14 C 4.267176 3.235528 1.551160 0.000000 15 C 3.969556 3.615108 2.529178 1.560474 0.000000 16 C 4.004927 3.691541 3.521016 2.558535 1.396298 17 C 4.345899 4.607787 4.641271 3.829819 2.399160 18 C 4.688991 5.364065 5.022811 4.363340 2.805552 19 C 4.624965 5.281128 4.366786 3.850763 2.418496 20 C 4.262844 4.478779 3.126939 2.579945 1.393966 21 C 5.617363 4.627689 2.489780 1.476896 2.480070 22 C 6.770206 5.489301 3.507655 2.567346 3.708340 23 C 8.748388 7.120955 5.516303 4.728902 5.960996 24 C 8.948000 7.559361 5.586465 4.790168 5.882135 25 C 10.302218 8.977679 6.902249 6.156732 7.164234 26 C 11.400692 9.931134 8.001142 7.284981 8.370661 27 C 12.665697 11.254752 9.240991 8.547979 9.575839 28 C 12.943091 11.712317 9.525422 8.843895 9.742002 29 C 11.992107 10.921863 8.627925 7.945462 8.731748 30 C 10.652051 9.554938 7.289004 6.572207 7.396225 31 C 14.310855 13.114995 10.894646 10.235168 11.095956 32 H 1.081643 3.132183 4.456974 5.217170 4.710099 33 H 3.149524 1.080372 2.848949 3.356104 4.038398 34 H 4.222948 3.481551 3.754298 2.775134 2.171572 35 H 5.399661 6.276397 6.084951 5.450993 3.892239 36 H 5.898420 5.250118 2.936120 2.194533 2.701383 37 H 9.573439 7.832846 6.416523 5.675771 6.927742 38 H 11.362511 9.749843 8.023641 7.319258 8.492171 39 H 13.526761 12.030266 10.109914 9.431502 10.504740 40 H 12.392617 11.475058 9.100818 8.447759 9.109713 41 H 9.959168 9.028208 6.680139 5.969033 6.661594 42 H 3.762045 3.343969 1.088490 2.184040 2.840316 43 H 4.133540 2.786137 1.092962 2.157686 3.466892 16 17 18 19 20 16 C 0.000000 17 C 1.388191 0.000000 18 C 2.435113 1.395865 0.000000 19 C 2.786066 2.382867 1.380609 0.000000 20 C 2.395854 2.730854 2.384401 1.369737 0.000000 21 C 3.617560 4.775675 5.094942 4.360487 3.052467 22 C 4.638994 5.856262 6.296440 5.646871 4.386155 23 C 6.641856 7.908951 8.527356 8.009029 6.782622 24 C 6.751656 7.920016 8.319920 7.637538 6.439694 25 C 8.073285 9.171561 9.463370 8.711284 7.569790 26 C 9.197502 10.338762 10.723725 10.032743 8.877572 27 C 10.437692 11.528449 11.830734 11.089799 9.977251 28 C 10.689682 11.685332 11.825220 10.991940 9.951954 29 C 9.744487 10.671201 10.698977 9.803361 8.808311 30 C 8.407579 9.379213 9.467968 8.598012 7.548103 31 C 12.053607 13.010387 13.094571 12.236547 11.239251 32 H 4.644197 4.685601 4.847937 4.877171 4.790711 33 H 4.054424 5.130990 6.046046 6.006617 5.102138 34 H 1.083306 2.136866 3.404269 3.868154 3.393357 35 H 3.403043 2.142613 1.089326 2.176346 3.389853 36 H 3.990602 4.931772 4.948699 3.989061 2.740505 37 H 7.512465 8.792482 9.488053 9.031769 7.814619 38 H 9.222001 10.425425 10.941938 10.340087 9.151242 39 H 11.318480 12.436405 12.798564 12.095916 10.970460 40 H 10.165469 10.998269 10.892255 9.935056 9.025562 41 H 7.735507 8.632895 8.610299 7.677355 6.671479 42 H 4.040515 4.979211 5.061345 4.152886 2.931407 43 H 4.374917 5.591534 6.072720 5.437816 4.163048 21 22 23 24 25 21 C 0.000000 22 C 1.379965 0.000000 23 C 3.794480 2.431296 0.000000 24 C 3.530248 2.226034 1.403404 0.000000 25 C 4.806406 3.603021 2.544599 1.465192 0.000000 26 C 6.021994 4.726325 3.003377 2.502156 1.402757 27 C 7.223306 5.984924 4.387541 3.771016 2.422840 28 C 7.426529 6.336190 5.207916 4.263542 2.798497 29 C 6.484242 5.553803 4.963749 3.754425 2.422838 30 C 5.117901 4.170789 3.792941 2.477972 1.403310 31 C 8.803049 7.745812 6.606757 5.688315 4.223283 32 H 6.533064 7.741865 9.784217 9.933852 11.267222 33 H 4.655414 5.269050 6.583054 7.199720 8.638920 34 H 3.915041 4.708832 6.420075 6.751017 8.132159 35 H 6.148076 7.327595 9.533589 9.298664 10.398304 36 H 1.085165 2.085248 4.462407 3.870853 4.928710 37 H 4.841751 3.495179 1.081779 2.237361 2.929171 38 H 6.196186 4.834467 2.689344 2.737414 2.166213 39 H 8.156652 6.872740 5.039768 4.647539 3.406916 40 H 6.971111 6.199464 5.912376 4.624542 3.407574 41 H 4.492250 3.785068 4.072314 2.669846 2.149349 42 H 2.680703 3.805706 5.950552 5.777207 6.964956 43 H 2.786236 3.415820 5.051116 5.269885 6.583810 26 27 28 29 30 26 C 0.000000 27 C 1.384699 0.000000 28 C 2.411838 1.403323 0.000000 29 C 2.791851 2.430506 1.404033 0.000000 30 C 2.418231 2.791646 2.411691 1.383938 0.000000 31 C 3.713640 2.449020 1.424787 2.450809 3.714160 32 H 12.399626 13.647181 13.873119 12.876048 11.550670 33 H 9.477058 10.829190 11.404102 10.724637 9.358776 34 H 9.142727 10.434932 10.824147 9.991321 8.636408 35 H 11.663167 12.736737 12.683347 11.534154 10.344246 36 H 6.255980 7.331873 7.328547 6.236662 4.935514 37 H 2.861673 4.192475 5.248808 5.292557 4.309917 38 H 1.085192 2.130634 3.388861 3.876969 3.408404 39 H 2.147513 1.084494 2.158838 3.412323 3.876121 40 H 3.876560 3.412103 2.159154 1.084732 2.147632 41 H 3.397203 3.876120 3.398821 2.146075 1.084554 42 H 8.147182 9.300229 9.435820 8.439943 7.155560 43 H 7.562933 8.820160 9.213187 8.433368 7.111146 31 32 33 34 35 31 C 0.000000 32 H 15.226374 0.000000 33 H 12.817442 4.165383 0.000000 34 H 12.213404 4.946532 3.591895 0.000000 35 H 13.919609 5.373666 6.987179 4.274248 0.000000 36 H 8.643370 6.713090 5.449739 4.527192 5.948890 37 H 6.574224 10.627083 7.187231 7.185083 10.486460 38 H 4.577606 12.393839 9.190315 9.041721 11.905543 39 H 2.671352 14.528739 11.537984 11.248346 13.710075 40 H 2.673218 13.224201 11.364916 10.511323 11.673300 41 H 4.593880 10.809593 8.944123 8.077798 9.465532 42 H 10.755839 4.606594 3.834795 4.502902 6.085699 43 H 10.585230 5.164178 2.768497 4.407872 7.142294 36 37 38 39 40 36 H 0.000000 37 H 5.541255 0.000000 38 H 6.603591 2.178611 0.000000 39 H 8.332097 4.631639 2.454611 0.000000 40 H 6.565694 6.320506 4.961646 4.306434 0.000000 41 H 4.128948 4.800235 4.301636 4.960610 2.480263 42 H 2.714638 6.911068 8.300463 10.221070 8.800801 43 H 3.395085 5.858700 7.494867 9.625635 8.991893 41 42 43 41 H 0.000000 42 H 6.445694 0.000000 43 H 6.634315 1.782278 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): 0.3451898 0.0570098 0.0543084 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 2809.6217519785 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ 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-17377.chk" B after Tr= 0.007612 -0.004132 0.003458 Rot= 1.000000 0.000112 0.000008 -0.000254 Ang= 0.03 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36960300. Iteration 1 A*A^-1 deviation from unit magnitude is 3.00D-15 for 2305. Iteration 1 A*A^-1 deviation from orthogonality is 1.67D-15 for 2344 1527. Iteration 1 A^-1*A deviation from unit magnitude is 3.00D-15 for 2305. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3454 1186. Error on total polarization charges = 0.00972 SCF Done: E(RM06L) = -1754.61735815 A.U. after 11 cycles NFock= 11 Conv=0.30D-08 -V/T= 2.0065 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000067780 -0.000110257 -0.000045259 2 9 0.000061448 0.000058139 0.000141170 3 9 -0.000107524 0.000031678 -0.000162745 4 8 -0.000138036 -0.000327819 -0.000012803 5 1 0.000195462 0.000014170 -0.000048000 6 7 -0.000064647 -0.000418081 0.000061904 7 7 -0.000014329 0.000508885 0.000130316 8 7 0.000074970 0.000000308 -0.000308615 9 7 0.000003497 0.000030098 -0.000222476 10 7 0.000006115 -0.000152571 0.000118473 11 6 -0.000041108 -0.000212314 0.000625711 12 6 0.000026310 -0.000101016 -0.000390613 13 6 0.000080561 0.000101805 -0.000072983 14 6 0.000221860 0.000421451 -0.000087367 15 6 -0.000243736 -0.000352908 -0.000094388 16 6 0.000064414 0.000040283 0.000056998 17 6 -0.000048527 -0.000332696 -0.000193518 18 6 0.000039251 0.000479681 0.000009026 19 6 0.000028624 -0.000403735 0.000088273 20 6 -0.000001230 0.000567731 0.000013761 21 6 -0.000024866 0.000089214 0.000061376 22 6 0.000015630 0.000158970 0.000138937 23 6 -0.000013455 0.000038042 0.000193217 24 6 0.000023579 -0.000257452 -0.000020245 25 6 -0.000011809 -0.000036162 0.000032927 26 6 0.000019250 -0.000146663 0.000067287 27 6 0.000009965 -0.000151185 0.000022243 28 6 0.000000211 -0.000173001 0.000154386 29 6 -0.000006113 0.000169608 -0.000053722 30 6 -0.000058042 0.000183838 0.000050673 31 6 -0.000006357 0.000325090 -0.000305793 32 1 -0.000043543 -0.000069189 0.000180434 33 1 0.000042414 0.000086524 -0.000084866 34 1 0.000015880 0.000084930 0.000005443 35 1 0.000031127 -0.000054508 0.000083934 36 1 0.000002634 -0.000133261 0.000006089 37 1 0.000002387 0.000101108 -0.000052149 38 1 -0.000009876 0.000122867 0.000019769 39 1 0.000008612 0.000053525 -0.000093075 40 1 0.000015283 -0.000083257 -0.000031227 41 1 -0.000011179 -0.000063253 0.000091292 42 1 0.000002118 -0.000153862 0.000019878 43 1 -0.000079446 0.000065246 -0.000093675 ------------------------------------------------------------------- Cartesian Forces: Max 0.000625711 RMS 0.000166423 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000560756 RMS 0.000118084 Search for a local minimum. Step number 7 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 DE= -2.55D-05 DEPred=-3.01D-05 R= 8.46D-01 TightC=F SS= 1.41D+00 RLast= 3.39D-02 DXNew= 6.4061D-01 1.0174D-01 Trust test= 8.46D-01 RLast= 3.39D-02 DXMaxT set to 3.81D-01 ITU= 1 0 1 0 -1 1 0 Eigenvalues --- 0.00312 0.00885 0.01078 0.01122 0.01174 Eigenvalues --- 0.01349 0.01464 0.01568 0.01683 0.01713 Eigenvalues --- 0.01758 0.01801 0.01827 0.02006 0.02044 Eigenvalues --- 0.02049 0.02120 0.02125 0.02130 0.02156 Eigenvalues --- 0.02166 0.02172 0.02174 0.02177 0.02184 Eigenvalues --- 0.02209 0.02212 0.02220 0.02267 0.02293 Eigenvalues --- 0.02323 0.02430 0.02449 0.02480 0.02595 Eigenvalues --- 0.03595 0.04635 0.05480 0.06601 0.07129 Eigenvalues --- 0.07427 0.08381 0.09286 0.12594 0.13615 Eigenvalues --- 0.15696 0.15983 0.15994 0.16000 0.16000 Eigenvalues --- 0.16000 0.16002 0.16006 0.16013 0.16087 Eigenvalues --- 0.16300 0.17243 0.18796 0.22036 0.22121 Eigenvalues --- 0.22313 0.22957 0.23393 0.23513 0.23663 Eigenvalues --- 0.23729 0.24001 0.24553 0.24904 0.24943 Eigenvalues --- 0.24989 0.24997 0.25163 0.25344 0.26027 Eigenvalues --- 0.26254 0.26459 0.27758 0.30940 0.32636 Eigenvalues --- 0.34174 0.34290 0.34811 0.34876 0.34961 Eigenvalues --- 0.35048 0.35140 0.35169 0.35277 0.35404 Eigenvalues --- 0.35588 0.35670 0.35951 0.36277 0.37163 Eigenvalues --- 0.39765 0.41407 0.41540 0.41869 0.42283 Eigenvalues --- 0.43380 0.43691 0.44138 0.45130 0.45221 Eigenvalues --- 0.46024 0.46218 0.46682 0.46719 0.48163 Eigenvalues --- 0.48705 0.49230 0.50703 0.51017 0.51794 Eigenvalues --- 0.53085 0.53645 0.53879 0.55129 0.56004 Eigenvalues --- 0.58700 0.64667 1.22400 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 7 6 5 4 RFO step: Lambda=-1.45037063D-05. DidBck=F Rises=F RFO-DIIS coefs: 0.99564 0.04628 0.11911 -0.16103 Iteration 1 RMS(Cart)= 0.00816842 RMS(Int)= 0.00001521 Iteration 2 RMS(Cart)= 0.00003094 RMS(Int)= 0.00000111 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000111 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.37536 0.00011 0.00007 0.00055 0.00062 3.37598 R2 3.19155 0.00007 0.00019 0.00042 0.00062 3.19217 R3 2.55330 -0.00016 -0.00004 -0.00049 -0.00052 2.55277 R4 2.59627 -0.00015 0.00033 -0.00097 -0.00064 2.59563 R5 1.82781 -0.00019 0.00029 -0.00035 -0.00006 1.82775 R6 2.67526 0.00031 -0.00001 0.00083 0.00081 2.67607 R7 2.57121 0.00012 -0.00012 0.00023 0.00011 2.57132 R8 2.49977 -0.00054 0.00002 -0.00060 -0.00058 2.49919 R9 2.57362 -0.00029 0.00004 -0.00016 -0.00012 2.57350 R10 2.50404 -0.00009 0.00005 -0.00018 -0.00013 2.50391 R11 2.55118 0.00022 0.00003 0.00032 0.00034 2.55152 R12 2.72749 -0.00016 -0.00004 -0.00033 -0.00037 2.72712 R13 2.54056 -0.00011 0.00012 -0.00045 -0.00032 2.54024 R14 2.53691 0.00016 -0.00017 0.00045 0.00028 2.53719 R15 2.20878 0.00006 -0.00004 0.00005 0.00001 2.20879 R16 2.04401 -0.00019 0.00021 -0.00045 -0.00024 2.04377 R17 2.04161 -0.00012 0.00023 -0.00035 -0.00012 2.04148 R18 2.93127 -0.00006 0.00011 -0.00029 -0.00019 2.93108 R19 2.05695 -0.00014 0.00028 -0.00044 -0.00016 2.05679 R20 2.06540 -0.00014 0.00023 -0.00037 -0.00015 2.06525 R21 2.94887 0.00019 -0.00080 0.00129 0.00049 2.94936 R22 2.79093 0.00012 0.00021 -0.00001 0.00020 2.79112 R23 2.63862 -0.00010 0.00013 -0.00031 -0.00018 2.63845 R24 2.63421 0.00040 -0.00051 0.00120 0.00068 2.63490 R25 2.62330 -0.00000 0.00004 -0.00000 0.00004 2.62334 R26 2.04715 -0.00009 0.00015 -0.00021 -0.00006 2.04709 R27 2.63780 0.00022 -0.00017 0.00066 0.00050 2.63830 R28 2.60897 -0.00019 0.00006 -0.00080 -0.00074 2.60823 R29 2.05853 -0.00010 0.00016 -0.00033 -0.00017 2.05836 R30 2.58843 -0.00027 0.00005 -0.00065 -0.00060 2.58783 R31 2.60776 0.00008 0.00001 0.00011 0.00012 2.60787 R32 2.05066 -0.00013 0.00021 -0.00044 -0.00022 2.05044 R33 2.65205 -0.00015 0.00005 -0.00054 -0.00049 2.65156 R34 2.04427 -0.00011 0.00019 -0.00033 -0.00014 2.04412 R35 2.76881 0.00009 -0.00004 0.00021 0.00017 2.76898 R36 2.65083 0.00004 -0.00007 0.00010 0.00004 2.65086 R37 2.65187 0.00012 -0.00008 0.00028 0.00020 2.65207 R38 2.61670 -0.00007 0.00005 -0.00022 -0.00017 2.61653 R39 2.05072 -0.00012 0.00024 -0.00035 -0.00010 2.05061 R40 2.65190 0.00008 -0.00007 0.00021 0.00014 2.65204 R41 2.04940 -0.00010 0.00020 -0.00030 -0.00009 2.04930 R42 2.65324 0.00004 -0.00005 0.00009 0.00004 2.65328 R43 2.69246 -0.00012 0.00013 -0.00030 -0.00017 2.69229 R44 2.61526 -0.00011 0.00007 -0.00026 -0.00019 2.61508 R45 2.04985 -0.00009 0.00019 -0.00025 -0.00006 2.04978 R46 2.04951 -0.00011 0.00019 -0.00034 -0.00014 2.04937 A1 1.54899 0.00001 0.00004 -0.00022 -0.00018 1.54880 A2 1.89607 0.00005 -0.00040 0.00028 -0.00012 1.89595 A3 1.78358 -0.00035 0.00028 -0.00087 -0.00059 1.78298 A4 1.77632 -0.00056 0.00037 -0.00133 -0.00096 1.77537 A5 1.91520 0.00030 -0.00025 0.00069 0.00044 1.91564 A6 2.10651 -0.00019 0.00011 -0.00065 -0.00054 2.10597 A7 2.25384 -0.00012 0.00013 -0.00011 0.00002 2.25387 A8 1.95278 0.00002 0.00017 -0.00018 -0.00001 1.95277 A9 2.02020 0.00056 -0.00038 0.00141 0.00103 2.02122 A10 2.14763 -0.00025 0.00017 -0.00060 -0.00043 2.14720 A11 2.11530 -0.00031 0.00022 -0.00081 -0.00059 2.11471 A12 1.92935 0.00005 -0.00000 0.00009 0.00008 1.92943 A13 2.21872 -0.00006 -0.00006 -0.00011 -0.00018 2.21854 A14 2.13512 0.00001 0.00007 0.00002 0.00009 2.13521 A15 1.94416 -0.00010 0.00024 -0.00031 -0.00008 1.94409 A16 1.88099 0.00010 -0.00017 0.00111 0.00093 1.88192 A17 1.91159 -0.00003 -0.00001 -0.00069 -0.00069 1.91090 A18 1.92749 0.00008 -0.00022 0.00084 0.00062 1.92811 A19 1.88718 -0.00001 -0.00007 -0.00064 -0.00071 1.88647 A20 1.91243 -0.00003 0.00024 -0.00032 -0.00008 1.91235 A21 1.82038 -0.00021 0.00051 -0.00175 -0.00124 1.81914 A22 1.94322 -0.00000 0.00032 -0.00079 -0.00047 1.94275 A23 1.95966 0.00006 0.00051 -0.00110 -0.00058 1.95907 A24 1.89792 0.00021 -0.00058 0.00176 0.00118 1.89910 A25 1.93024 0.00005 -0.00017 0.00112 0.00095 1.93119 A26 1.91018 -0.00010 -0.00058 0.00078 0.00020 1.91038 A27 2.08976 -0.00012 0.00080 -0.00125 -0.00045 2.08931 A28 2.12186 0.00019 -0.00100 0.00142 0.00042 2.12228 A29 2.06525 -0.00007 0.00014 -0.00004 0.00009 2.06535 A30 2.07688 0.00008 -0.00025 0.00068 0.00043 2.07731 A31 2.12517 -0.00005 0.00026 -0.00055 -0.00029 2.12488 A32 2.07977 -0.00003 -0.00004 -0.00011 -0.00016 2.07960 A33 2.06659 -0.00001 0.00007 0.00001 0.00007 2.06667 A34 2.08652 0.00007 -0.00018 0.00037 0.00019 2.08672 A35 2.12948 -0.00006 0.00011 -0.00041 -0.00029 2.12919 A36 2.06362 -0.00006 0.00006 -0.00082 -0.00076 2.06286 A37 2.06995 0.00002 -0.00000 0.00040 0.00039 2.07034 A38 2.14896 0.00004 -0.00005 0.00040 0.00035 2.14931 A39 2.09807 0.00022 -0.00022 0.00195 0.00174 2.09981 A40 2.05381 0.00021 -0.00077 0.00181 0.00105 2.05486 A41 2.09652 -0.00011 0.00056 -0.00040 0.00017 2.09669 A42 2.13121 -0.00010 0.00017 -0.00140 -0.00122 2.12999 A43 2.23285 0.00008 0.00028 -0.00028 -0.00000 2.23285 A44 2.04273 -0.00002 -0.00032 0.00057 0.00025 2.04298 A45 2.00737 -0.00006 0.00005 -0.00030 -0.00025 2.00712 A46 1.96752 -0.00004 -0.00016 0.00018 0.00001 1.96753 A47 2.18600 0.00005 0.00028 -0.00034 -0.00006 2.18594 A48 2.12821 -0.00002 -0.00004 0.00008 0.00004 2.12824 A49 1.95264 -0.00001 -0.00005 0.00002 -0.00004 1.95260 A50 2.09790 0.00002 0.00018 -0.00005 0.00012 2.09802 A51 2.23262 -0.00001 -0.00014 0.00005 -0.00009 2.23253 A52 2.00269 0.00002 -0.00001 0.00022 0.00021 2.00290 A53 2.09888 0.00004 -0.00007 -0.00007 -0.00013 2.09875 A54 2.18161 -0.00006 0.00008 -0.00016 -0.00008 2.18153 A55 2.12014 -0.00005 0.00019 -0.00026 -0.00008 2.12007 A56 2.08548 0.00004 -0.00010 0.00022 0.00012 2.08560 A57 2.07756 0.00001 -0.00008 0.00004 -0.00004 2.07752 A58 2.10712 -0.00002 0.00005 -0.00002 0.00003 2.10714 A59 2.10385 0.00001 -0.00009 0.00004 -0.00006 2.10379 A60 2.07221 0.00001 0.00004 -0.00001 0.00003 2.07225 A61 2.09056 -0.00002 0.00010 -0.00010 -0.00001 2.09055 A62 2.10079 -0.00001 0.00008 -0.00010 -0.00003 2.10076 A63 2.09184 0.00003 -0.00017 0.00020 0.00003 2.09187 A64 2.09335 0.00005 -0.00020 0.00021 0.00001 2.09336 A65 2.09409 0.00006 0.00005 -0.00000 0.00005 2.09414 A66 2.09575 -0.00011 0.00014 -0.00020 -0.00006 2.09569 A67 2.09041 -0.00004 0.00015 -0.00016 -0.00001 2.09040 A68 2.09098 0.00004 -0.00018 0.00021 0.00003 2.09102 A69 2.10179 0.00000 0.00003 -0.00005 -0.00002 2.10177 A70 2.10737 0.00002 -0.00002 0.00004 0.00002 2.10740 A71 2.07636 0.00000 -0.00014 0.00003 -0.00011 2.07625 A72 2.09946 -0.00002 0.00016 -0.00007 0.00008 2.09954 A73 3.14633 -0.00042 0.00231 -0.00821 -0.00590 3.14043 A74 3.14136 0.00003 0.00019 0.00055 0.00075 3.14210 D1 -0.01339 -0.00005 -0.00353 0.00275 -0.00078 -0.01416 D2 3.07079 -0.00004 -0.00212 0.00106 -0.00106 3.06974 D3 0.00466 0.00004 0.00370 -0.00317 0.00053 0.00519 D4 3.13843 0.00002 0.00091 -0.00064 0.00026 3.13869 D5 -2.98591 -0.00003 0.00118 0.00002 0.00120 -2.98471 D6 -0.94209 0.00010 0.00094 0.00071 0.00165 -0.94044 D7 1.20665 0.00001 0.00080 0.00034 0.00113 1.20778 D8 0.00356 -0.00002 -0.00106 0.00082 -0.00023 0.00333 D9 3.13403 0.00001 -0.00022 0.00032 0.00010 3.13413 D10 -0.01188 0.00002 0.00095 -0.00077 0.00018 -0.01170 D11 3.13326 0.00002 -0.00021 0.00053 0.00032 3.13359 D12 -0.01303 -0.00001 -0.00005 -0.00001 -0.00006 -0.01309 D13 -3.03376 0.00001 0.00001 0.00046 0.00046 -3.03330 D14 0.00586 0.00002 0.00070 -0.00052 0.00018 0.00605 D15 -3.12484 -0.00002 -0.00012 -0.00002 -0.00014 -3.12497 D16 0.01656 -0.00000 -0.00061 0.00054 -0.00007 0.01649 D17 -3.12838 -0.00000 0.00048 -0.00069 -0.00021 -3.12859 D18 3.02409 -0.00002 -0.00068 -0.00002 -0.00070 3.02340 D19 -0.12085 -0.00002 0.00041 -0.00124 -0.00083 -0.12168 D20 1.72618 0.00008 -0.00032 0.00156 0.00124 1.72742 D21 -0.39074 -0.00001 -0.00008 -0.00001 -0.00009 -0.39083 D22 -2.47014 -0.00002 -0.00026 0.00011 -0.00014 -2.47028 D23 -1.26858 0.00008 -0.00022 0.00207 0.00185 -1.26673 D24 2.89769 -0.00002 0.00002 0.00050 0.00052 2.89821 D25 0.81829 -0.00003 -0.00016 0.00063 0.00047 0.81875 D26 0.01859 0.00005 0.00231 -0.00151 0.00080 0.01940 D27 -3.06775 0.00003 0.00094 0.00013 0.00108 -3.06668 D28 -0.01532 -0.00002 0.00055 -0.00096 -0.00041 -0.01573 D29 3.13163 -0.00002 -0.00039 -0.00003 -0.00042 3.13121 D30 1.19169 -0.00010 -0.00536 -0.00301 -0.00837 1.18332 D31 -0.88322 -0.00009 -0.00572 -0.00201 -0.00773 -0.89095 D32 -2.98115 -0.00012 -0.00453 -0.00477 -0.00930 -2.99045 D33 -3.00192 0.00000 -0.00557 -0.00127 -0.00684 -3.00875 D34 1.20636 0.00002 -0.00593 -0.00027 -0.00619 1.20016 D35 -0.89156 -0.00002 -0.00474 -0.00302 -0.00777 -0.89933 D36 -0.90961 0.00001 -0.00545 -0.00156 -0.00701 -0.91662 D37 -2.98452 0.00002 -0.00581 -0.00055 -0.00637 -2.99089 D38 1.20074 -0.00002 -0.00463 -0.00331 -0.00794 1.19280 D39 -0.08184 0.00001 0.00115 -0.00460 -0.00345 -0.08529 D40 -3.10090 0.00000 0.00179 -0.00580 -0.00401 -3.10491 D41 1.91424 -0.00012 0.00161 -0.00612 -0.00452 1.90972 D42 -1.10481 -0.00013 0.00225 -0.00733 -0.00508 -1.10989 D43 -2.25863 0.00001 0.00069 -0.00320 -0.00251 -2.26114 D44 1.00550 0.00000 0.00133 -0.00440 -0.00307 1.00242 D45 0.20890 -0.00005 -0.00006 -0.00007 -0.00013 0.20877 D46 -2.95794 -0.00006 0.00046 -0.00047 -0.00001 -2.95796 D47 -1.81651 0.00014 -0.00091 0.00208 0.00117 -1.81534 D48 1.29983 0.00013 -0.00038 0.00167 0.00129 1.30112 D49 2.37610 -0.00009 0.00028 -0.00129 -0.00101 2.37510 D50 -0.79074 -0.00009 0.00081 -0.00169 -0.00088 -0.79163 D51 -3.03982 -0.00003 0.00078 -0.00126 -0.00047 -3.04029 D52 0.04520 -0.00002 -0.00008 -0.00094 -0.00102 0.04418 D53 -0.01681 0.00000 0.00008 0.00001 0.00009 -0.01672 D54 3.06821 0.00001 -0.00078 0.00033 -0.00045 3.06776 D55 -0.01241 0.00001 -0.00013 0.00104 0.00091 -0.01149 D56 3.06771 0.00001 -0.00069 0.00139 0.00070 3.06841 D57 -3.03313 0.00001 0.00046 -0.00006 0.00040 -3.03273 D58 0.04699 0.00001 -0.00010 0.00029 0.00019 0.04718 D59 -3.14045 0.00002 0.00001 0.00029 0.00030 -3.14015 D60 -0.03591 -0.00001 0.00006 -0.00048 -0.00042 -0.03633 D61 0.05623 0.00002 0.00084 -0.00001 0.00083 0.05706 D62 -3.12242 -0.00002 0.00089 -0.00077 0.00011 -3.12230 D63 -3.12009 -0.00002 -0.00013 -0.00020 -0.00033 -3.12042 D64 0.05894 -0.00001 -0.00011 0.00039 0.00027 0.05922 D65 0.05897 0.00001 -0.00018 0.00057 0.00040 0.05936 D66 -3.04519 0.00003 -0.00016 0.00116 0.00100 -3.04419 D67 -0.02868 -0.00000 0.00016 -0.00025 -0.00010 -0.02877 D68 3.07366 -0.00002 0.00014 -0.00088 -0.00073 3.07293 D69 3.05473 0.00001 -0.00064 0.00026 -0.00038 3.05435 D70 -0.02392 -0.00001 -0.00002 -0.00017 -0.00019 -0.02411 D71 0.03506 -0.00002 -0.00071 0.00061 -0.00011 0.03495 D72 3.11425 -0.00001 0.00082 -0.00123 -0.00041 3.11383 D73 -3.08171 -0.00002 -0.00123 0.00099 -0.00023 -3.08195 D74 -0.00252 -0.00000 0.00030 -0.00084 -0.00054 -0.00306 D75 0.00492 -0.00002 -0.00332 0.00312 -0.00020 0.00471 D76 3.14086 -0.00001 -0.00233 0.00214 -0.00019 3.14068 D77 -3.12812 0.00000 -0.00026 0.00035 0.00009 -3.12802 D78 0.00783 0.00001 0.00073 -0.00062 0.00011 0.00794 D79 -3.10057 0.00004 0.00107 0.00044 0.00151 -3.09905 D80 0.03849 0.00003 0.00104 0.00039 0.00143 0.03993 D81 0.04696 0.00003 0.00003 0.00146 0.00149 0.04846 D82 -3.09716 0.00003 0.00000 0.00141 0.00141 -3.09575 D83 3.14045 -0.00000 0.00007 -0.00010 -0.00003 3.14041 D84 0.00332 0.00000 0.00009 0.00003 0.00012 0.00344 D85 0.00137 0.00000 0.00010 -0.00005 0.00004 0.00142 D86 -3.13575 0.00001 0.00012 0.00008 0.00020 -3.13555 D87 -3.14058 0.00000 -0.00004 0.00009 0.00006 -3.14052 D88 0.00133 0.00000 -0.00001 0.00001 -0.00000 0.00132 D89 -0.00146 -0.00000 -0.00006 0.00004 -0.00002 -0.00148 D90 3.14045 -0.00000 -0.00004 -0.00004 -0.00008 3.14037 D91 -0.00050 -0.00000 -0.00005 0.00001 -0.00003 -0.00053 D92 -3.14045 0.00000 -0.00002 0.00005 0.00003 -3.14042 D93 3.13671 -0.00001 -0.00007 -0.00012 -0.00019 3.13652 D94 -0.00324 -0.00000 -0.00005 -0.00008 -0.00012 -0.00336 D95 -0.00032 -0.00000 -0.00004 0.00004 -0.00000 -0.00032 D96 -3.14074 0.00000 -0.00003 0.00005 0.00001 -3.14073 D97 3.13964 -0.00000 -0.00007 0.00000 -0.00006 3.13958 D98 -0.00078 -0.00000 -0.00006 0.00001 -0.00005 -0.00083 D99 0.00024 0.00000 0.00008 -0.00005 0.00003 0.00026 D100 -3.14122 0.00000 0.00001 0.00003 0.00004 -3.14118 D101 3.14066 0.00000 0.00007 -0.00006 0.00001 3.14067 D102 -0.00080 -0.00000 0.00000 0.00002 0.00002 -0.00077 D103 0.00066 -0.00000 -0.00002 0.00001 -0.00001 0.00065 D104 -3.14125 0.00000 -0.00005 0.00010 0.00004 -3.14120 D105 -3.14107 -0.00000 0.00005 -0.00007 -0.00003 -3.14110 D106 0.00020 0.00000 0.00002 0.00002 0.00003 0.00024 Item Value Threshold Converged? Maximum Force 0.000561 0.000002 NO RMS Force 0.000118 0.000001 NO Maximum Displacement 0.051101 0.000006 NO RMS Displacement 0.008168 0.000004 NO Predicted change in Energy=-7.203680D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.182577 5.359089 7.774715 2 9 0 0.040880 7.363693 1.069019 3 9 0 2.817679 10.172152 4.826923 4 8 0 2.571449 5.938650 5.051808 5 1 0 1.622080 5.753769 5.050182 6 7 0 4.950217 6.163531 1.656414 7 7 0 4.798344 8.213175 2.632533 8 7 0 4.642014 7.223979 3.555385 9 7 0 1.772985 7.738715 8.786661 10 7 0 0.081284 9.094393 16.079745 11 6 0 4.983098 7.516998 1.520389 12 6 0 4.723897 6.019172 2.951399 13 6 0 4.278856 7.537821 4.916356 14 6 0 2.759586 7.338282 5.156759 15 6 0 1.970078 8.101483 4.047664 16 6 0 1.291201 7.382161 3.062224 17 6 0 0.695951 8.071770 2.014724 18 6 0 0.718889 9.465655 1.939037 19 6 0 1.417823 10.159777 2.905827 20 6 0 2.038512 9.488764 3.925529 21 6 0 2.369654 7.856976 6.483573 22 6 0 2.087910 7.136918 7.626644 23 6 0 1.812406 5.513374 9.415642 24 6 0 1.628519 6.854127 9.786294 25 6 0 1.297024 7.314579 11.137270 26 6 0 1.189714 6.418038 12.210808 27 6 0 0.876989 6.870122 13.481620 28 6 0 0.665045 8.239867 13.701627 29 6 0 0.771053 9.145714 12.634120 30 6 0 1.084209 8.682390 11.368310 31 6 0 0.344079 8.709949 15.007677 32 1 0 5.158017 8.010210 0.573910 33 1 0 4.616019 5.091774 3.494866 34 1 0 1.261410 6.299302 3.065612 35 1 0 0.156939 9.954355 1.144166 36 1 0 2.314028 8.934827 6.595231 37 1 0 1.735543 4.634269 10.041223 38 1 0 1.354808 5.356063 12.060895 39 1 0 0.796606 6.171924 14.307500 40 1 0 0.607176 10.203982 12.806700 41 1 0 1.168596 9.374589 10.537747 42 1 0 4.561896 8.571370 5.106854 43 1 0 4.819959 6.878253 5.599417 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.319266 0.000000 3 F 5.679648 5.451596 0.000000 4 O 2.810931 4.929212 4.246616 0.000000 5 H 2.809451 4.576210 4.582729 0.967204 0.000000 6 N 6.763177 5.087927 5.537949 4.151844 4.770960 7 N 6.436620 5.079336 3.546261 3.998177 4.688534 8 N 5.227751 5.231822 3.692794 2.859824 3.676402 9 N 2.618095 7.918511 4.763667 4.222192 4.233682 10 N 9.345665 15.110223 11.630796 11.737761 11.626912 11 C 7.184433 4.965154 4.761517 4.558306 5.183131 12 C 5.491666 5.223192 4.939483 3.008527 3.754544 13 C 4.160706 5.726496 3.013758 2.343275 3.203000 14 C 3.332242 4.909340 2.853591 1.416115 1.953449 15 C 4.632148 3.624701 2.369250 2.459228 2.576413 16 C 5.205280 2.352979 3.637079 2.771499 2.590968 17 C 6.538057 1.350870 4.101438 4.158313 3.929993 18 C 7.284326 2.373789 3.639223 5.055797 4.926771 19 C 6.880227 3.617723 2.377049 4.873808 4.904374 20 C 5.647230 4.082414 1.373547 3.762424 3.922811 21 C 2.818064 5.914720 2.881884 2.402217 2.652726 22 C 1.786494 6.873442 4.193286 2.880874 2.961124 23 C 1.689222 8.730870 6.615976 4.449725 4.376215 24 C 2.566820 8.875310 6.084304 4.913509 4.862261 25 C 3.989351 10.146428 7.092151 6.367903 6.292411 26 C 4.667555 11.240709 8.441884 7.306866 7.204357 27 C 6.046201 12.450516 9.464326 8.648732 8.537597 28 C 6.762401 12.678329 9.334234 9.151467 9.052298 29 C 6.320185 11.724347 8.136005 8.427226 8.351387 30 C 5.016440 10.435655 6.929218 7.045438 6.984617 31 C 8.180713 14.006802 10.578492 10.571689 10.465371 32 H 8.230023 5.181526 5.314066 5.570751 6.134443 33 H 4.930538 5.654930 5.551454 2.705833 3.438155 34 H 4.889602 2.570798 4.530249 2.406501 2.089547 35 H 8.317683 2.594349 4.548590 6.101263 5.920179 36 H 3.767540 6.178566 2.216202 3.380163 3.603484 37 H 2.421211 9.530061 7.682974 5.224405 5.116312 38 H 4.365381 11.250703 8.812779 7.137712 7.027070 39 H 6.727473 13.313482 10.486558 9.427211 9.303451 40 H 7.160709 12.089710 8.280350 9.065858 8.999889 41 H 4.978628 9.745371 5.997424 6.623383 6.590096 42 H 4.805974 6.180791 2.383937 3.300928 4.072420 43 H 3.741065 6.603011 3.931366 2.497705 3.434029 6 7 8 9 10 6 N 0.000000 7 N 2.275283 0.000000 8 N 2.196732 1.361838 0.000000 9 N 7.963443 6.873950 5.988532 0.000000 10 N 15.502546 14.277769 13.459505 7.608468 0.000000 11 C 1.360682 1.325014 2.084085 7.946866 15.443147 12 C 1.322515 2.218302 1.350209 6.761286 14.260586 13 C 3.600919 2.437584 1.443129 4.615085 12.027626 14 C 4.293171 3.360608 2.474065 3.782845 11.382831 15 C 4.284269 3.164515 2.855100 4.756946 12.219836 16 C 4.104846 3.629775 3.390601 5.755729 13.185275 17 C 4.676381 4.151061 4.320161 6.865133 14.115537 18 C 5.374759 4.323377 4.798812 7.140266 14.159944 19 C 5.478031 3.910482 4.408656 6.369606 13.284332 20 C 4.968307 3.303881 3.470515 5.173372 12.317112 21 C 5.729618 4.566828 3.760131 2.382060 9.942553 22 C 6.692080 5.783245 4.806888 1.344238 8.905794 23 C 8.394891 7.887669 6.728704 2.312859 7.760847 24 C 8.809401 7.941731 6.931245 1.342622 6.857132 25 C 10.225330 9.241064 8.287469 2.435528 5.392014 26 C 11.207202 10.391731 9.353302 3.716070 4.833236 27 C 12.527009 11.613935 10.622182 4.857973 3.511521 28 C 12.952259 11.815655 10.945068 5.063159 2.593538 29 C 12.118946 10.822219 10.054890 4.217399 3.514363 30 C 10.752284 9.504144 8.707855 2.833699 4.834586 31 C 14.351201 13.161741 12.322148 6.456478 1.168841 32 H 2.150632 2.099641 3.126278 8.887150 16.351746 33 H 2.154126 3.243456 2.133222 6.564467 13.962949 34 H 3.951148 4.044795 3.538840 5.921488 13.363117 35 H 6.132557 5.175865 5.777960 8.119629 14.960507 36 H 6.246718 4.732397 4.193707 2.554559 9.745081 37 H 9.109215 8.779408 7.564407 3.348569 7.687199 38 H 11.037763 10.436237 9.307982 4.070936 5.634548 39 H 13.315499 12.509414 11.467430 5.821324 3.491900 40 H 12.629970 11.182257 10.523648 4.857712 3.495793 41 H 10.172985 8.775896 8.089693 2.471371 5.654600 42 H 4.225401 2.511269 2.056438 4.691728 11.863969 43 H 4.009373 3.253442 2.080687 4.492546 11.713393 11 12 13 14 15 11 C 0.000000 12 C 2.087691 0.000000 13 C 3.468282 2.522977 0.000000 14 C 4.266044 3.234530 1.551061 0.000000 15 C 3.975806 3.622339 2.530375 1.560734 0.000000 16 C 4.003191 3.695054 3.519676 2.558350 1.396205 17 C 4.351065 4.616802 4.641311 3.830010 2.399400 18 C 4.707017 5.379889 5.025369 4.363931 2.805841 19 C 4.649184 5.298756 4.370628 3.850696 2.417716 20 C 4.282889 4.494250 3.131622 2.580784 1.394327 21 C 5.619508 4.625607 2.490599 1.476999 2.480544 22 C 6.768524 5.482308 3.508081 2.567495 3.708554 23 C 8.740871 7.107676 5.515917 4.729221 5.961406 24 C 8.945266 7.549457 5.586414 4.790231 5.882553 25 C 10.301093 8.968279 6.902241 6.156798 7.164827 26 C 11.396601 9.918982 8.000359 7.284981 8.371372 27 C 12.662923 11.243148 9.240253 8.547904 9.576566 28 C 12.944136 11.703553 9.525412 8.843909 9.742754 29 C 11.996210 10.915829 8.628666 7.945565 8.732429 30 C 10.655563 9.549055 7.289961 6.572434 7.396897 31 C 14.312601 13.106369 10.894545 10.235073 11.096666 32 H 1.081517 3.131317 4.455661 5.215982 4.715746 33 H 3.148812 1.080307 2.849115 3.354852 4.045360 34 H 4.209686 3.475678 3.750222 2.774330 2.171288 35 H 5.419785 6.293557 6.087631 5.451468 3.892416 36 H 5.906623 5.252240 2.937822 2.194694 2.702381 37 H 9.563543 7.817533 6.415865 5.676120 6.928155 38 H 11.355016 9.735163 8.022130 7.319132 8.492807 39 H 13.522061 12.016987 10.108676 9.431317 10.505450 40 H 12.399573 11.471138 9.102043 8.447882 9.110364 41 H 9.965632 9.025058 6.681877 5.969324 6.662158 42 H 3.761893 3.344539 1.088404 2.184334 2.839049 43 H 4.131958 2.785543 1.092884 2.157014 3.467860 16 17 18 19 20 16 C 0.000000 17 C 1.388214 0.000000 18 C 2.435167 1.396127 0.000000 19 C 2.784895 2.382212 1.380216 0.000000 20 C 2.396152 2.731577 2.384972 1.369418 0.000000 21 C 3.618582 4.776822 5.095653 4.359947 3.052209 22 C 4.639916 5.857059 6.296516 5.645601 4.385416 23 C 6.643037 7.909832 8.527364 8.007650 6.782050 24 C 6.753200 7.921466 8.320273 7.636265 6.438787 25 C 8.075331 9.173629 9.464083 8.710132 7.568758 26 C 9.199805 10.341119 10.724688 10.031715 8.876692 27 C 10.440190 11.531107 11.831864 11.088811 9.976237 28 C 10.692269 11.688152 11.826410 10.990997 9.950791 29 C 9.746890 10.673826 10.699995 9.802363 8.807025 30 C 8.409787 9.381534 9.468800 8.596953 7.546916 31 C 12.056281 13.013374 13.095836 12.235591 11.237956 32 H 4.640951 4.689325 4.867006 4.903828 4.811526 33 H 4.060476 5.141801 6.061275 6.021634 5.114932 34 H 1.083275 2.136762 3.404305 3.866945 3.393525 35 H 3.403186 2.143020 1.089236 2.176114 3.390143 36 H 3.992379 4.933972 4.950393 3.989410 2.740450 37 H 7.513639 8.793284 9.487955 9.030286 7.814066 38 H 9.224164 10.427594 10.942813 10.339000 9.150457 39 H 11.321021 12.439127 12.799749 12.094917 10.969461 40 H 10.167860 11.000953 10.893288 9.934103 9.024161 41 H 7.737457 8.634967 8.610944 7.676252 6.670174 42 H 4.036356 4.975580 5.059991 4.153643 2.933361 43 H 4.375318 5.593027 6.075509 5.440438 4.165707 21 22 23 24 25 21 C 0.000000 22 C 1.380027 0.000000 23 C 3.794737 2.431525 0.000000 24 C 3.530290 2.226005 1.403145 0.000000 25 C 4.806415 3.602993 2.544398 1.465279 0.000000 26 C 6.021961 4.726320 3.003184 2.502197 1.402777 27 C 7.223198 5.984835 4.387248 3.771006 2.422797 28 C 7.426479 6.336123 5.207674 4.263612 2.798478 29 C 6.484258 5.553755 4.963558 3.754562 2.422862 30 C 5.118040 4.170847 3.792868 2.478224 1.403416 31 C 8.802889 7.745645 6.606431 5.688295 4.223175 32 H 6.536251 7.741399 9.777706 9.932870 11.268352 33 H 4.650255 5.257902 6.564570 7.184226 8.623394 34 H 3.916250 4.710384 6.422162 6.753530 8.135338 35 H 6.148526 7.327286 9.533111 9.298566 10.398574 36 H 1.085046 2.085046 4.462363 3.870674 4.928450 37 H 4.841984 3.495369 1.081704 2.237010 2.928768 38 H 6.196047 4.834405 2.689146 2.737321 2.166150 39 H 8.156452 6.872591 5.039425 4.647449 3.406821 40 H 6.971134 6.199390 5.912162 4.624665 3.407571 41 H 4.492440 3.785080 4.072173 2.670008 2.149317 42 H 2.685450 3.811509 5.956231 5.783665 6.971717 43 H 2.782737 3.411840 5.046964 5.264581 6.577938 26 27 28 29 30 26 C 0.000000 27 C 1.384608 0.000000 28 C 2.411821 1.403397 0.000000 29 C 2.791897 2.430596 1.404054 0.000000 30 C 2.418310 2.791654 2.411616 1.383839 0.000000 31 C 3.713547 2.449041 1.424697 2.450708 3.713965 32 H 12.397574 13.646831 13.877193 12.883458 11.557111 33 H 9.458656 10.811018 11.388531 10.711870 9.346514 34 H 9.146248 10.438719 10.828031 9.994942 8.639752 35 H 11.663735 12.737493 12.684142 11.534733 10.344605 36 H 6.255638 7.331469 7.328231 6.236459 4.935429 37 H 2.861269 4.191955 5.248320 5.292116 4.309604 38 H 1.085137 2.130527 3.388820 3.876960 3.408424 39 H 2.147376 1.084445 2.158884 3.412372 3.876079 40 H 3.876572 3.412175 2.159164 1.084698 2.147503 41 H 3.397171 3.876051 3.398719 2.145974 1.084480 42 H 8.153196 9.306422 9.442746 8.447490 7.163272 43 H 7.556518 8.813410 9.206688 8.427459 7.105693 31 32 33 34 35 31 C 0.000000 32 H 15.231456 0.000000 33 H 12.801776 4.164495 0.000000 34 H 12.217432 4.931464 3.591070 0.000000 35 H 13.920506 5.395895 7.003847 4.274485 0.000000 36 H 8.642945 6.723058 5.447980 4.529041 5.950343 37 H 6.573660 10.617925 7.166676 7.187231 10.485844 38 H 4.577515 12.387887 9.169635 9.045084 11.906055 39 H 2.671442 14.526276 11.518146 11.252214 13.710919 40 H 2.673135 13.234952 11.354107 10.514911 11.673891 41 H 4.593674 10.819199 8.934730 8.080768 9.465672 42 H 10.762689 4.606283 3.835234 4.496907 6.084339 43 H 10.578467 5.162493 2.768075 4.406657 7.145308 36 37 38 39 40 36 H 0.000000 37 H 5.541146 0.000000 38 H 6.603116 2.178307 0.000000 39 H 8.331584 4.631102 2.454476 0.000000 40 H 6.565550 6.320030 4.961603 4.306481 0.000000 41 H 4.129024 4.799854 4.301536 4.960492 2.480168 42 H 2.720345 6.916432 8.305559 10.226760 8.808681 43 H 3.391288 5.854804 7.488327 9.618574 8.986264 41 42 43 41 H 0.000000 42 H 6.454010 0.000000 43 H 6.629574 1.782094 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): 0.3447459 0.0570335 0.0542923 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2809.2387669654 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ 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-17377.chk" B after Tr= -0.004251 0.003588 -0.002778 Rot= 1.000000 -0.000086 0.000004 0.000137 Ang= -0.02 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36981363. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 727. Iteration 1 A*A^-1 deviation from orthogonality is 3.33D-15 for 1906 40. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 727. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2724 1711. Error on total polarization charges = 0.00972 SCF Done: E(RM06L) = -1754.61736308 A.U. after 13 cycles NFock= 13 Conv=0.32D-08 -V/T= 2.0065 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000056978 -0.000011095 0.000099175 2 9 0.000009598 -0.000015894 0.000018273 3 9 0.000045710 -0.000044636 -0.000047371 4 8 -0.000173057 -0.000146743 0.000061574 5 1 0.000153375 0.000004152 -0.000030679 6 7 -0.000000857 -0.000127949 -0.000030163 7 7 -0.000064225 0.000158603 0.000019049 8 7 -0.000068599 0.000047249 -0.000090729 9 7 0.000010442 0.000016975 -0.000085362 10 7 -0.000031282 0.000066623 0.000029487 11 6 0.000027740 0.000004902 0.000125150 12 6 0.000002207 -0.000059150 -0.000049443 13 6 0.000011971 -0.000051170 0.000074246 14 6 0.000029987 0.000159056 -0.000078758 15 6 0.000025225 -0.000124731 0.000046772 16 6 0.000055684 0.000014128 -0.000034787 17 6 -0.000031903 -0.000070955 -0.000074637 18 6 -0.000034277 0.000087117 -0.000015157 19 6 0.000058672 0.000012969 0.000050118 20 6 -0.000001857 0.000072099 -0.000049734 21 6 0.000016891 0.000024412 -0.000009942 22 6 0.000049460 0.000019910 0.000013737 23 6 0.000011316 -0.000035662 -0.000017145 24 6 -0.000006568 -0.000050464 0.000042136 25 6 -0.000018620 0.000016643 0.000018812 26 6 0.000031746 -0.000100877 -0.000009936 27 6 -0.000019910 -0.000066610 0.000113876 28 6 -0.000020166 0.000056596 -0.000007672 29 6 -0.000010848 0.000108643 -0.000012163 30 6 -0.000015373 0.000045229 -0.000036721 31 6 0.000056664 -0.000138488 -0.000059672 32 1 -0.000019173 -0.000034532 0.000072584 33 1 0.000009355 0.000081031 -0.000025657 34 1 -0.000007125 0.000060386 0.000015292 35 1 0.000018040 -0.000039571 0.000034543 36 1 -0.000002480 -0.000049688 -0.000004872 37 1 -0.000007150 0.000053030 -0.000037669 38 1 -0.000007239 0.000082941 0.000022451 39 1 0.000002169 0.000038008 -0.000058686 40 1 0.000008141 -0.000059281 -0.000023857 41 1 -0.000007738 -0.000027526 0.000050323 42 1 -0.000004298 -0.000043030 -0.000002102 43 1 -0.000024669 0.000067351 -0.000014684 ------------------------------------------------------------------- Cartesian Forces: Max 0.000173057 RMS 0.000058194 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000158194 RMS 0.000046614 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= -4.93D-06 DEPred=-7.20D-06 R= 6.85D-01 TightC=F SS= 1.41D+00 RLast= 2.65D-02 DXNew= 6.4061D-01 7.9374D-02 Trust test= 6.85D-01 RLast= 2.65D-02 DXMaxT set to 3.81D-01 ITU= 1 1 0 1 0 -1 1 0 Eigenvalues --- 0.00406 0.00868 0.01050 0.01106 0.01188 Eigenvalues --- 0.01351 0.01506 0.01570 0.01674 0.01716 Eigenvalues --- 0.01771 0.01801 0.01826 0.02006 0.02044 Eigenvalues --- 0.02048 0.02115 0.02122 0.02130 0.02158 Eigenvalues --- 0.02166 0.02172 0.02173 0.02181 0.02206 Eigenvalues --- 0.02209 0.02213 0.02231 0.02266 0.02293 Eigenvalues --- 0.02326 0.02444 0.02450 0.02480 0.02651 Eigenvalues --- 0.03827 0.05115 0.05480 0.06914 0.07118 Eigenvalues --- 0.07576 0.08449 0.09271 0.12194 0.12994 Eigenvalues --- 0.15715 0.15983 0.15996 0.16000 0.16000 Eigenvalues --- 0.16000 0.16002 0.16007 0.16018 0.16105 Eigenvalues --- 0.16187 0.17268 0.20443 0.21993 0.22080 Eigenvalues --- 0.22475 0.22959 0.23354 0.23518 0.23663 Eigenvalues --- 0.23747 0.23974 0.24291 0.24912 0.24988 Eigenvalues --- 0.24996 0.25022 0.25192 0.25493 0.26063 Eigenvalues --- 0.26230 0.26476 0.28075 0.29549 0.32875 Eigenvalues --- 0.34180 0.34404 0.34833 0.34863 0.34951 Eigenvalues --- 0.35045 0.35140 0.35173 0.35282 0.35415 Eigenvalues --- 0.35591 0.35660 0.35948 0.36219 0.36946 Eigenvalues --- 0.39392 0.41069 0.41410 0.41715 0.42285 Eigenvalues --- 0.43258 0.43818 0.44155 0.45162 0.45211 Eigenvalues --- 0.45922 0.46268 0.46682 0.46704 0.48128 Eigenvalues --- 0.48733 0.49240 0.50739 0.50840 0.51396 Eigenvalues --- 0.53092 0.53634 0.53778 0.54961 0.55909 Eigenvalues --- 0.58578 0.63217 1.22437 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 8 7 6 5 4 RFO step: Lambda=-4.24747321D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.65243 0.55139 -0.02722 -0.15489 -0.02172 Iteration 1 RMS(Cart)= 0.00535879 RMS(Int)= 0.00000757 Iteration 2 RMS(Cart)= 0.00001582 RMS(Int)= 0.00000038 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000038 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.37598 0.00002 0.00004 0.00021 0.00025 3.37623 R2 3.19217 -0.00006 0.00016 -0.00008 0.00008 3.19225 R3 2.55277 -0.00001 -0.00003 -0.00014 -0.00017 2.55260 R4 2.59563 -0.00003 0.00050 -0.00063 -0.00013 2.59549 R5 1.82775 -0.00015 0.00033 -0.00051 -0.00018 1.82757 R6 2.67607 0.00014 -0.00012 0.00059 0.00047 2.67654 R7 2.57132 0.00007 -0.00015 0.00025 0.00010 2.57141 R8 2.49919 -0.00008 0.00020 -0.00045 -0.00025 2.49894 R9 2.57350 -0.00004 0.00023 -0.00030 -0.00007 2.57343 R10 2.50391 -0.00002 0.00006 -0.00011 -0.00006 2.50386 R11 2.55152 0.00002 -0.00005 0.00018 0.00013 2.55165 R12 2.72712 -0.00006 0.00001 -0.00023 -0.00022 2.72690 R13 2.54024 -0.00001 0.00011 -0.00020 -0.00009 2.54015 R14 2.53719 0.00008 -0.00029 0.00041 0.00013 2.53732 R15 2.20879 0.00006 -0.00005 0.00008 0.00003 2.20881 R16 2.04377 -0.00008 0.00029 -0.00049 -0.00020 2.04357 R17 2.04148 -0.00009 0.00024 -0.00042 -0.00018 2.04131 R18 2.93108 -0.00014 0.00013 -0.00048 -0.00035 2.93073 R19 2.05679 -0.00004 0.00023 -0.00036 -0.00013 2.05666 R20 2.06525 -0.00006 0.00027 -0.00042 -0.00016 2.06509 R21 2.94936 -0.00004 -0.00080 0.00067 -0.00013 2.94923 R22 2.79112 0.00001 0.00014 -0.00004 0.00010 2.79122 R23 2.63845 -0.00002 0.00011 -0.00019 -0.00008 2.63836 R24 2.63490 0.00003 -0.00041 0.00057 0.00016 2.63506 R25 2.62334 0.00001 0.00003 0.00000 0.00004 2.62338 R26 2.04709 -0.00006 0.00019 -0.00031 -0.00013 2.04697 R27 2.63830 0.00007 -0.00018 0.00044 0.00026 2.63856 R28 2.60823 0.00004 0.00006 -0.00022 -0.00016 2.60807 R29 2.05836 -0.00005 0.00017 -0.00031 -0.00014 2.05822 R30 2.58783 -0.00004 0.00003 -0.00029 -0.00025 2.58757 R31 2.60787 0.00004 -0.00017 0.00024 0.00006 2.60794 R32 2.05044 -0.00005 0.00021 -0.00030 -0.00010 2.05034 R33 2.65156 -0.00003 0.00012 -0.00028 -0.00017 2.65139 R34 2.04412 -0.00006 0.00020 -0.00035 -0.00015 2.04397 R35 2.76898 0.00003 -0.00007 0.00018 0.00011 2.76908 R36 2.65086 0.00003 -0.00009 0.00014 0.00005 2.65092 R37 2.65207 0.00002 -0.00005 0.00015 0.00010 2.65217 R38 2.61653 0.00000 0.00001 -0.00007 -0.00006 2.61647 R39 2.05061 -0.00008 0.00027 -0.00044 -0.00017 2.05044 R40 2.65204 0.00001 -0.00005 0.00011 0.00006 2.65210 R41 2.04930 -0.00007 0.00022 -0.00036 -0.00014 2.04916 R42 2.65328 0.00004 -0.00006 0.00012 0.00006 2.65334 R43 2.69229 -0.00006 0.00014 -0.00028 -0.00014 2.69215 R44 2.61508 -0.00002 0.00004 -0.00014 -0.00010 2.61498 R45 2.04978 -0.00006 0.00021 -0.00034 -0.00012 2.04966 R46 2.04937 -0.00006 0.00020 -0.00034 -0.00014 2.04923 A1 1.54880 0.00003 -0.00008 0.00006 -0.00002 1.54879 A2 1.89595 0.00005 -0.00037 0.00053 0.00016 1.89611 A3 1.78298 -0.00010 0.00074 -0.00112 -0.00037 1.78261 A4 1.77537 -0.00013 0.00095 -0.00152 -0.00057 1.77480 A5 1.91564 0.00008 -0.00055 0.00084 0.00029 1.91593 A6 2.10597 -0.00012 0.00018 -0.00061 -0.00043 2.10555 A7 2.25387 0.00003 0.00039 -0.00030 0.00009 2.25396 A8 1.95277 0.00002 -0.00000 0.00004 0.00003 1.95280 A9 2.02122 0.00013 -0.00103 0.00163 0.00060 2.02182 A10 2.14720 -0.00006 0.00047 -0.00072 -0.00025 2.14696 A11 2.11471 -0.00007 0.00056 -0.00090 -0.00035 2.11437 A12 1.92943 0.00001 -0.00011 0.00015 0.00005 1.92948 A13 2.21854 0.00001 0.00004 -0.00004 0.00000 2.21854 A14 2.13521 -0.00003 0.00007 -0.00012 -0.00005 2.13516 A15 1.94409 -0.00016 0.00015 -0.00067 -0.00052 1.94356 A16 1.88192 0.00000 -0.00046 0.00034 -0.00012 1.88181 A17 1.91090 0.00011 0.00038 0.00014 0.00051 1.91141 A18 1.92811 0.00002 -0.00056 0.00050 -0.00006 1.92805 A19 1.88647 0.00006 0.00027 -0.00004 0.00024 1.88671 A20 1.91235 -0.00003 0.00023 -0.00028 -0.00004 1.91230 A21 1.81914 0.00008 0.00063 -0.00072 -0.00009 1.81905 A22 1.94275 0.00003 0.00024 0.00009 0.00033 1.94308 A23 1.95907 -0.00004 -0.00003 0.00015 0.00012 1.95919 A24 1.89910 -0.00015 -0.00045 0.00018 -0.00027 1.89883 A25 1.93119 -0.00001 -0.00002 0.00008 0.00006 1.93125 A26 1.91038 0.00008 -0.00034 0.00019 -0.00016 1.91022 A27 2.08931 0.00009 0.00055 -0.00016 0.00039 2.08970 A28 2.12228 -0.00007 -0.00066 0.00023 -0.00043 2.12184 A29 2.06535 -0.00002 0.00009 -0.00011 -0.00002 2.06532 A30 2.07731 0.00003 -0.00031 0.00044 0.00013 2.07744 A31 2.12488 -0.00003 0.00026 -0.00032 -0.00006 2.12482 A32 2.07960 -0.00001 -0.00000 -0.00005 -0.00006 2.07955 A33 2.06667 -0.00001 0.00005 -0.00007 -0.00002 2.06664 A34 2.08672 0.00005 -0.00023 0.00038 0.00015 2.08687 A35 2.12919 -0.00004 0.00021 -0.00034 -0.00014 2.12905 A36 2.06286 0.00001 0.00009 -0.00026 -0.00017 2.06269 A37 2.07034 -0.00002 0.00002 0.00001 0.00003 2.07037 A38 2.14931 0.00002 -0.00010 0.00025 0.00015 2.14946 A39 2.09981 -0.00002 -0.00034 0.00070 0.00036 2.10016 A40 2.05486 -0.00005 -0.00061 0.00056 -0.00005 2.05480 A41 2.09669 0.00002 0.00034 -0.00010 0.00023 2.09692 A42 2.12999 0.00003 0.00030 -0.00049 -0.00019 2.12979 A43 2.23285 0.00011 -0.00025 0.00061 0.00036 2.23320 A44 2.04298 -0.00005 -0.00002 -0.00017 -0.00018 2.04279 A45 2.00712 -0.00006 0.00028 -0.00045 -0.00017 2.00694 A46 1.96753 -0.00004 0.00006 -0.00014 -0.00008 1.96745 A47 2.18594 0.00009 -0.00008 0.00028 0.00020 2.18614 A48 2.12824 -0.00004 0.00001 -0.00012 -0.00011 2.12813 A49 1.95260 0.00001 -0.00002 0.00003 0.00001 1.95261 A50 2.09802 -0.00000 0.00016 -0.00011 0.00006 2.09808 A51 2.23253 -0.00001 -0.00014 0.00007 -0.00007 2.23246 A52 2.00290 -0.00002 0.00007 -0.00003 0.00003 2.00293 A53 2.09875 0.00005 -0.00012 0.00020 0.00008 2.09882 A54 2.18153 -0.00003 0.00005 -0.00016 -0.00011 2.18142 A55 2.12007 -0.00003 0.00016 -0.00025 -0.00009 2.11997 A56 2.08560 0.00001 -0.00010 0.00017 0.00007 2.08566 A57 2.07752 0.00001 -0.00006 0.00009 0.00002 2.07754 A58 2.10714 -0.00000 0.00002 -0.00002 0.00000 2.10715 A59 2.10379 0.00001 -0.00008 0.00009 0.00001 2.10380 A60 2.07225 -0.00001 0.00006 -0.00007 -0.00002 2.07223 A61 2.09055 -0.00003 0.00011 -0.00018 -0.00007 2.09049 A62 2.10076 0.00000 0.00005 -0.00007 -0.00002 2.10075 A63 2.09187 0.00002 -0.00016 0.00025 0.00008 2.09195 A64 2.09336 0.00004 -0.00019 0.00029 0.00009 2.09345 A65 2.09414 -0.00005 0.00007 -0.00017 -0.00010 2.09404 A66 2.09569 0.00001 0.00012 -0.00012 0.00000 2.09569 A67 2.09040 -0.00002 0.00014 -0.00019 -0.00006 2.09034 A68 2.09102 0.00002 -0.00017 0.00025 0.00008 2.09109 A69 2.10177 -0.00000 0.00004 -0.00006 -0.00002 2.10175 A70 2.10740 -0.00000 -0.00002 0.00002 -0.00000 2.10740 A71 2.07625 0.00001 -0.00013 0.00014 0.00001 2.07625 A72 2.09954 -0.00001 0.00015 -0.00016 -0.00000 2.09954 A73 3.14043 0.00011 0.00128 0.00027 0.00156 3.14198 A74 3.14210 -0.00003 -0.00042 -0.00019 -0.00061 3.14149 D1 -0.01416 -0.00002 0.00122 -0.00231 -0.00110 -0.01526 D2 3.06974 -0.00001 0.00100 -0.00185 -0.00085 3.06889 D3 0.00519 0.00001 -0.00105 0.00195 0.00090 0.00609 D4 3.13869 0.00000 -0.00053 0.00071 0.00018 3.13888 D5 -2.98471 0.00006 0.00082 0.00047 0.00130 -2.98341 D6 -0.94044 -0.00005 0.00077 0.00032 0.00109 -0.93935 D7 1.20778 0.00005 0.00048 0.00074 0.00122 1.20900 D8 0.00333 -0.00001 0.00038 -0.00078 -0.00040 0.00293 D9 3.13413 0.00001 -0.00022 0.00051 0.00029 3.13442 D10 -0.01170 -0.00000 -0.00032 0.00038 0.00006 -0.01164 D11 3.13359 0.00001 -0.00050 0.00072 0.00023 3.13381 D12 -0.01309 -0.00002 0.00005 -0.00053 -0.00048 -0.01356 D13 -3.03330 -0.00002 -0.00011 -0.00003 -0.00014 -3.03344 D14 0.00605 0.00002 -0.00027 0.00082 0.00055 0.00660 D15 -3.12497 -0.00000 0.00031 -0.00044 -0.00012 -3.12510 D16 0.01649 0.00001 0.00017 0.00011 0.00028 0.01677 D17 -3.12859 0.00001 0.00034 -0.00022 0.00012 -3.12847 D18 3.02340 -0.00000 0.00033 -0.00046 -0.00014 3.02326 D19 -0.12168 -0.00001 0.00050 -0.00079 -0.00029 -0.12198 D20 1.72742 -0.00005 -0.00086 -0.00000 -0.00086 1.72656 D21 -0.39083 0.00002 0.00004 -0.00043 -0.00039 -0.39122 D22 -2.47028 -0.00001 -0.00018 -0.00038 -0.00056 -2.47084 D23 -1.26673 -0.00005 -0.00099 0.00053 -0.00046 -1.26719 D24 2.89821 0.00002 -0.00008 0.00010 0.00001 2.89822 D25 0.81875 -0.00000 -0.00031 0.00015 -0.00016 0.81860 D26 0.01940 0.00002 -0.00103 0.00201 0.00098 0.02038 D27 -3.06668 0.00000 -0.00082 0.00155 0.00073 -3.06595 D28 -0.01573 -0.00001 0.00023 -0.00052 -0.00029 -0.01601 D29 3.13121 -0.00001 0.00062 -0.00103 -0.00040 3.13080 D30 1.18332 0.00009 0.00551 0.00039 0.00590 1.18922 D31 -0.89095 0.00009 0.00511 0.00058 0.00569 -0.88526 D32 -2.99045 0.00008 0.00584 0.00019 0.00602 -2.98443 D33 -3.00875 0.00000 0.00466 0.00071 0.00537 -3.00338 D34 1.20016 0.00000 0.00426 0.00090 0.00516 1.20533 D35 -0.89933 -0.00000 0.00498 0.00051 0.00549 -0.89384 D36 -0.91662 0.00001 0.00478 0.00065 0.00543 -0.91119 D37 -2.99089 0.00001 0.00438 0.00084 0.00522 -2.98566 D38 1.19280 0.00001 0.00510 0.00045 0.00555 1.19835 D39 -0.08529 0.00003 0.00008 0.00043 0.00051 -0.08478 D40 -3.10491 0.00006 0.00036 0.00081 0.00117 -3.10374 D41 1.90972 0.00006 0.00071 -0.00028 0.00043 1.91016 D42 -1.10989 0.00009 0.00099 0.00009 0.00109 -1.10881 D43 -2.26114 0.00000 0.00020 0.00004 0.00024 -2.26090 D44 1.00242 0.00004 0.00048 0.00042 0.00089 1.00332 D45 0.20877 0.00001 0.00008 -0.00007 0.00002 0.20879 D46 -2.95796 0.00000 0.00058 -0.00058 0.00001 -2.95795 D47 -1.81534 -0.00006 -0.00067 0.00068 0.00001 -1.81532 D48 1.30112 -0.00006 -0.00017 0.00017 0.00000 1.30113 D49 2.37510 0.00007 0.00012 0.00029 0.00041 2.37551 D50 -0.79163 0.00007 0.00062 -0.00022 0.00040 -0.79122 D51 -3.04029 0.00000 0.00066 -0.00072 -0.00006 -3.04036 D52 0.04418 0.00002 -0.00045 0.00059 0.00014 0.04432 D53 -0.01672 -0.00003 0.00034 -0.00106 -0.00073 -0.01744 D54 3.06776 -0.00001 -0.00077 0.00025 -0.00052 3.06723 D55 -0.01149 0.00005 -0.00089 0.00133 0.00044 -0.01105 D56 3.06841 0.00000 -0.00057 0.00067 0.00010 3.06852 D57 -3.03273 0.00007 -0.00065 0.00171 0.00106 -3.03167 D58 0.04718 0.00003 -0.00032 0.00105 0.00072 0.04790 D59 -3.14015 0.00002 -0.00059 0.00104 0.00045 -3.13970 D60 -0.03633 0.00001 0.00005 0.00005 0.00011 -0.03622 D61 0.05706 -0.00000 0.00048 -0.00023 0.00025 0.05731 D62 -3.12230 -0.00001 0.00113 -0.00122 -0.00009 -3.12239 D63 -3.12042 0.00001 0.00021 -0.00002 0.00019 -3.12023 D64 0.05922 -0.00000 0.00011 -0.00006 0.00006 0.05928 D65 0.05936 0.00002 -0.00046 0.00099 0.00054 0.05990 D66 -3.04419 0.00000 -0.00055 0.00096 0.00041 -3.04378 D67 -0.02877 -0.00003 0.00047 -0.00103 -0.00056 -0.02933 D68 3.07293 -0.00001 0.00057 -0.00100 -0.00042 3.07251 D69 3.05435 -0.00004 0.00021 -0.00064 -0.00042 3.05393 D70 -0.02411 0.00001 -0.00009 0.00002 -0.00007 -0.02418 D71 0.03495 -0.00001 0.00035 -0.00072 -0.00036 0.03459 D72 3.11383 0.00000 0.00012 -0.00021 -0.00009 3.11374 D73 -3.08195 -0.00001 -0.00013 -0.00022 -0.00035 -3.08230 D74 -0.00306 0.00001 -0.00037 0.00029 -0.00008 -0.00314 D75 0.00471 -0.00001 0.00072 -0.00129 -0.00057 0.00414 D76 3.14068 -0.00001 0.00031 -0.00076 -0.00045 3.14023 D77 -3.12802 0.00001 0.00015 0.00007 0.00022 -3.12781 D78 0.00794 0.00001 -0.00026 0.00061 0.00034 0.00828 D79 -3.09905 0.00003 0.00023 0.00212 0.00235 -3.09671 D80 0.03993 0.00003 0.00034 0.00189 0.00223 0.04215 D81 0.04846 0.00003 0.00066 0.00155 0.00221 0.05067 D82 -3.09575 0.00003 0.00077 0.00133 0.00209 -3.09365 D83 3.14041 -0.00000 0.00012 -0.00015 -0.00003 3.14038 D84 0.00344 0.00000 0.00016 0.00000 0.00016 0.00360 D85 0.00142 0.00000 0.00001 0.00008 0.00009 0.00151 D86 -3.13555 0.00001 0.00005 0.00023 0.00028 -3.13527 D87 -3.14052 0.00000 -0.00013 0.00017 0.00004 -3.14049 D88 0.00132 0.00000 -0.00012 0.00017 0.00005 0.00138 D89 -0.00148 -0.00000 -0.00002 -0.00006 -0.00008 -0.00156 D90 3.14037 -0.00000 -0.00001 -0.00005 -0.00006 3.14031 D91 -0.00053 -0.00000 0.00000 -0.00005 -0.00005 -0.00058 D92 -3.14042 0.00000 0.00002 0.00001 0.00003 -3.14039 D93 3.13652 -0.00001 -0.00004 -0.00020 -0.00024 3.13628 D94 -0.00336 -0.00000 -0.00002 -0.00014 -0.00016 -0.00352 D95 -0.00032 0.00000 -0.00000 0.00001 0.00001 -0.00031 D96 -3.14073 0.00000 -0.00002 0.00009 0.00007 -3.14065 D97 3.13958 -0.00000 -0.00002 -0.00005 -0.00007 3.13950 D98 -0.00083 0.00000 -0.00003 0.00003 -0.00001 -0.00084 D99 0.00026 -0.00000 -0.00001 0.00001 0.00000 0.00026 D100 -3.14118 -0.00000 -0.00001 0.00001 -0.00000 -3.14118 D101 3.14067 -0.00000 0.00000 -0.00007 -0.00006 3.14060 D102 -0.00077 -0.00000 0.00000 -0.00007 -0.00007 -0.00084 D103 0.00065 0.00000 0.00002 0.00001 0.00004 0.00068 D104 -3.14120 0.00000 0.00001 0.00001 0.00002 -3.14118 D105 -3.14110 0.00000 0.00002 0.00002 0.00004 -3.14106 D106 0.00024 0.00000 0.00001 0.00001 0.00002 0.00026 Item Value Threshold Converged? Maximum Force 0.000158 0.000002 NO RMS Force 0.000047 0.000001 NO Maximum Displacement 0.032211 0.000006 NO RMS Displacement 0.005359 0.000004 NO Predicted change in Energy=-2.111149D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.179491 5.356073 7.776764 2 9 0 0.042190 7.363131 1.068896 3 9 0 2.823844 10.166875 4.826618 4 8 0 2.570887 5.934092 5.052554 5 1 0 1.621507 5.749793 5.049376 6 7 0 4.945463 6.174784 1.649683 7 7 0 4.796876 8.219601 2.637400 8 7 0 4.640669 7.225288 3.554705 9 7 0 1.772027 7.736896 8.786780 10 7 0 0.081864 9.100390 16.078602 11 6 0 4.979933 7.529031 1.521522 12 6 0 4.720369 6.023662 2.943974 13 6 0 4.279270 7.532206 4.917599 14 6 0 2.759939 7.333861 5.157408 15 6 0 1.971828 8.097830 4.047942 16 6 0 1.292286 7.379681 3.062166 17 6 0 0.698306 8.070186 2.014511 18 6 0 0.723362 9.464184 1.939032 19 6 0 1.423620 10.156833 2.905801 20 6 0 2.043018 9.485038 3.925593 21 6 0 2.369749 7.853190 6.483956 22 6 0 2.086896 7.134030 7.627359 23 6 0 1.810402 5.512108 9.417812 24 6 0 1.627215 6.853202 9.787246 25 6 0 1.296196 7.314913 11.137969 26 6 0 1.191330 6.419498 12.212723 27 6 0 0.879084 6.872618 13.483249 28 6 0 0.665225 8.242346 13.701716 29 6 0 0.768823 9.147118 12.633018 30 6 0 1.081509 8.682734 11.367536 31 6 0 0.344840 8.713450 15.007462 32 1 0 5.154210 8.027256 0.577675 33 1 0 4.612031 5.093527 3.482465 34 1 0 1.260840 6.296935 3.065500 35 1 0 0.162104 9.953859 1.144372 36 1 0 2.314884 8.931080 6.595112 37 1 0 1.732971 4.633703 10.044166 38 1 0 1.358141 5.357712 12.064014 39 1 0 0.800630 6.175336 14.309991 40 1 0 0.603476 10.205283 12.804409 41 1 0 1.164063 9.373995 10.536106 42 1 0 4.563915 8.564270 5.113293 43 1 0 4.819715 6.868397 5.596928 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.320644 0.000000 3 F 5.679997 5.451519 0.000000 4 O 2.812226 4.930111 4.246350 0.000000 5 H 2.811584 4.576169 4.583214 0.967109 0.000000 6 N 6.772150 5.078540 5.525484 4.156450 4.773596 7 N 6.439220 5.079448 3.532337 4.001443 4.690474 8 N 5.232317 5.229174 3.683959 2.862645 3.677835 9 N 2.618106 7.918193 4.763822 4.222881 4.235496 10 N 9.345612 15.109961 11.630262 11.738587 11.629309 11 C 7.189734 4.961220 4.746641 4.562403 5.185602 12 C 5.500690 5.214926 4.930250 3.012375 3.756417 13 C 4.161665 5.726601 3.011316 2.343236 3.202822 14 C 3.333105 4.909476 2.852976 1.416365 1.953707 15 C 4.632976 3.624639 2.369222 2.459651 2.576601 16 C 5.206683 2.352901 3.636950 2.772399 2.591124 17 C 6.539409 1.350779 4.101458 4.159227 3.930258 18 C 7.285328 2.373933 3.639224 5.056572 4.927231 19 C 6.880764 3.617643 2.377028 4.874045 4.904699 20 C 5.647875 4.082466 1.373476 3.762700 3.923342 21 C 2.818359 5.914438 2.882032 2.402563 2.653709 22 C 1.786625 6.873628 4.193494 2.881618 2.962887 23 C 1.689264 8.732540 6.616115 4.451054 4.378974 24 C 2.566796 8.875920 6.084421 4.914528 4.864664 25 C 3.989357 10.146975 7.092289 6.368971 6.294951 26 C 4.667448 11.242591 8.441711 7.307997 7.207433 27 C 6.046068 12.452195 9.464221 8.649835 8.540617 28 C 6.762295 12.678696 9.334389 9.152464 9.054849 29 C 6.320223 11.723461 8.136516 8.428191 8.353474 30 C 5.016561 10.434727 6.929792 7.046437 6.986622 31 C 8.180521 14.007090 10.578634 10.572621 10.467885 32 H 8.234746 5.178332 5.297367 5.574893 6.137014 33 H 4.942386 5.644454 5.544657 2.708873 3.439350 34 H 4.891334 2.570663 4.530005 2.407543 2.089308 35 H 8.318540 2.594601 4.548534 6.102021 5.920565 36 H 3.767666 6.177595 2.216710 3.380379 3.604256 37 H 2.421221 9.532261 7.683021 5.225831 5.119181 38 H 4.365219 11.253714 8.812278 7.138876 7.030523 39 H 6.727221 13.315881 10.486188 9.428263 9.306660 40 H 7.160719 12.087810 8.281103 9.066700 9.001574 41 H 4.978831 9.743216 5.998482 6.624306 6.591533 42 H 4.803341 6.184327 2.382934 3.300559 4.072240 43 H 3.742939 6.600954 3.931519 2.495295 3.432146 6 7 8 9 10 6 N 0.000000 7 N 2.275728 0.000000 8 N 2.196717 1.361803 0.000000 9 N 7.965491 6.870050 5.988778 0.000000 10 N 15.505079 14.271406 13.459075 7.608313 0.000000 11 C 1.360734 1.324984 2.083553 7.944674 15.439198 12 C 1.322383 2.218555 1.350277 6.765077 14.265357 13 C 3.600789 2.437157 1.443013 4.615055 12.026862 14 C 4.292332 3.359180 2.473377 3.782955 11.382670 15 C 4.276945 3.159961 2.850846 4.756761 12.219405 16 C 4.097876 3.628780 3.387935 5.755776 13.185354 17 C 4.665189 4.148324 4.316049 6.864953 14.115239 18 C 5.360038 4.316274 4.792531 7.139669 14.158789 19 C 5.462410 3.899200 4.400504 6.368940 13.283037 20 C 4.955980 3.293100 3.462921 5.173062 12.316237 21 C 5.729009 4.563025 3.759235 2.381973 9.942190 22 C 6.695086 5.781189 4.807973 1.344189 8.905629 23 C 8.403069 7.888189 6.732118 2.312867 7.760782 24 C 8.814247 7.939401 6.932814 1.342690 6.857049 25 C 10.229596 9.237581 8.288512 2.435688 5.391881 26 C 11.212993 10.388798 9.354598 3.716158 4.833541 27 C 12.532187 11.610163 10.623083 4.858101 3.512034 28 C 12.955569 11.810595 10.945337 5.063308 2.593479 29 C 12.120757 10.816556 10.054869 4.217664 3.513708 30 C 10.754377 9.499143 8.708163 2.834030 4.834032 31 C 14.354122 13.156099 12.322111 6.456578 1.168854 32 H 2.150447 2.099321 3.125633 8.883292 16.345000 33 H 2.153923 3.243553 2.133177 6.571817 13.972832 34 H 3.949166 4.047649 3.538984 5.921810 13.363763 35 H 6.116965 5.168935 5.771685 8.118693 14.958812 36 H 6.242947 4.725460 4.190833 2.554247 9.744312 37 H 9.119342 8.781023 7.568628 3.348485 7.687123 38 H 11.045126 10.434384 9.309736 4.070882 5.635019 39 H 13.321525 12.505933 11.468412 5.821335 3.492929 40 H 12.630349 11.175671 10.523133 4.857962 3.494739 41 H 10.173616 8.770377 8.089728 2.471812 5.653784 42 H 4.225142 2.510601 2.056201 4.687610 11.858086 43 H 4.009696 3.253472 2.080891 4.496426 11.717274 11 12 13 14 15 11 C 0.000000 12 C 2.087314 0.000000 13 C 3.467604 2.522988 0.000000 14 C 4.264520 3.234068 1.550876 0.000000 15 C 3.969260 3.615991 2.529925 1.560667 0.000000 16 C 3.999329 3.688429 3.519654 2.558543 1.396162 17 C 4.343756 4.607511 4.641190 3.830184 2.399472 18 C 4.694415 5.368721 5.024827 4.363928 2.805903 19 C 4.633458 5.287070 4.369294 3.850280 2.417542 20 C 4.269777 4.484742 3.130248 2.580486 1.394411 21 C 5.616395 4.626452 2.490537 1.477051 2.480394 22 C 6.768083 5.486547 3.508255 2.567796 3.708689 23 C 8.744444 7.116190 5.516160 4.729846 5.962174 24 C 8.945370 7.555534 5.586403 4.790563 5.882811 25 C 10.300089 8.974065 6.902098 6.157111 7.165049 26 C 11.396769 9.925749 7.999520 7.285194 8.371954 27 C 12.662178 11.249556 9.239409 8.548098 9.577068 28 C 12.941509 11.708790 9.525037 8.844115 9.742866 29 C 11.992373 10.920085 8.628955 7.945891 8.732225 30 C 10.652358 9.553447 7.290478 6.572843 7.396704 31 C 14.309350 13.111367 10.894054 10.235210 11.096718 32 H 1.081410 3.130811 4.454832 5.214143 4.709065 33 H 3.148385 1.080213 2.849122 3.354814 4.039340 34 H 4.211126 3.472433 3.750611 2.774634 2.171156 35 H 5.406802 6.281942 6.087093 5.451385 3.892386 36 H 5.899962 5.250738 2.937637 2.194579 2.701864 37 H 9.568759 7.827468 6.416125 5.676788 6.929064 38 H 11.356767 9.742854 8.020766 7.319249 8.493661 39 H 13.521982 12.023880 10.107376 9.431375 10.506061 40 H 12.394324 11.474448 9.102669 8.448197 9.109855 41 H 9.961300 9.028428 6.683137 5.969871 6.661633 42 H 3.761066 3.344415 1.088336 2.184075 2.841031 43 H 4.131712 2.785967 1.092801 2.156969 3.467178 16 17 18 19 20 16 C 0.000000 17 C 1.388233 0.000000 18 C 2.435212 1.396264 0.000000 19 C 2.784649 2.382136 1.380133 0.000000 20 C 2.396170 2.731719 2.385027 1.369284 0.000000 21 C 3.618533 4.776688 5.095314 4.359486 3.052032 22 C 4.640338 5.857357 6.296500 5.645386 4.385457 23 C 6.644584 7.911345 8.528347 8.008080 6.782532 24 C 6.753965 7.922078 8.320375 7.636079 6.438822 25 C 8.076064 9.174170 9.464035 8.709842 7.568722 26 C 9.201349 10.342696 10.725569 10.031970 8.876904 27 C 10.441590 11.532510 11.832557 11.088958 9.976385 28 C 10.692867 11.688520 11.826115 10.990551 9.950637 29 C 9.746745 10.673211 10.698782 9.801379 8.806646 30 C 8.409610 9.380892 9.467609 8.595985 7.546569 31 C 12.056810 13.013666 13.095447 12.235085 11.237747 32 H 4.637511 4.682032 4.852883 4.885957 4.797208 33 H 4.052636 5.131533 6.050336 6.011286 5.107010 34 H 1.083208 2.136689 3.404302 3.866628 3.393458 35 H 3.403181 2.143100 1.089163 2.176063 3.390106 36 H 3.991773 4.933191 4.949367 3.988463 2.739911 37 H 7.515512 8.795187 9.489260 9.030887 7.814635 38 H 9.226373 10.430025 10.944466 10.339667 9.150835 39 H 11.322797 12.441051 12.800903 12.095287 10.969656 40 H 10.167093 10.999525 10.891282 9.932645 9.023548 41 H 7.736505 8.633333 8.608835 7.674748 6.669616 42 H 4.039051 4.978906 5.063165 4.155807 2.934854 43 H 4.373693 5.591425 6.074408 5.439618 4.165360 21 22 23 24 25 21 C 0.000000 22 C 1.380061 0.000000 23 C 3.794871 2.431625 0.000000 24 C 3.530305 2.226046 1.403058 0.000000 25 C 4.806464 3.603097 2.544299 1.465335 0.000000 26 C 6.021870 4.726325 3.003021 2.502206 1.402804 27 C 7.223137 5.984863 4.387040 3.771010 2.422796 28 C 7.426500 6.336191 5.207443 4.263593 2.798402 29 C 6.484456 5.553959 4.963440 3.754638 2.422864 30 C 5.118306 4.171116 3.792832 2.478367 1.403469 31 C 8.802866 7.745659 6.606107 5.688204 4.223027 32 H 6.532050 7.739788 9.780339 9.931479 11.265501 33 H 4.653226 5.264989 6.576677 7.194153 8.633427 34 H 3.916306 4.711014 6.424160 6.754667 8.136479 35 H 6.147980 7.327031 9.533931 9.298381 10.398182 36 H 1.084994 2.084922 4.462231 3.870424 4.928212 37 H 4.842074 3.495405 1.081624 2.236821 2.928492 38 H 6.195790 4.834284 2.689009 2.737255 2.166110 39 H 8.156234 6.872491 5.039139 4.647361 3.406749 40 H 6.971384 6.199595 5.911988 4.624691 3.407510 41 H 4.492933 3.785481 4.072162 2.670150 2.149306 42 H 2.683042 3.808115 5.952008 5.779082 6.966750 43 H 2.785493 3.414896 5.049221 5.267926 6.581619 26 27 28 29 30 26 C 0.000000 27 C 1.384577 0.000000 28 C 2.411776 1.403431 0.000000 29 C 2.791966 2.430720 1.404087 0.000000 30 C 2.418396 2.791726 2.411562 1.383788 0.000000 31 C 3.713399 2.448939 1.424625 2.450676 3.713850 32 H 12.396114 13.644183 13.872192 12.876995 11.551521 33 H 9.469783 10.822002 11.398484 10.720749 9.355284 34 H 9.148307 10.440624 10.829057 9.995150 8.639907 35 H 11.664450 12.737974 12.683426 11.532906 10.342831 36 H 6.255235 7.331112 7.327997 6.236448 4.935475 37 H 2.860957 4.191557 5.247862 5.291753 4.309334 38 H 1.085048 2.130414 3.388704 3.876939 3.408428 39 H 2.147276 1.084370 2.158903 3.412438 3.876077 40 H 3.876576 3.412248 2.159188 1.084633 2.147389 41 H 3.397181 3.876048 3.398611 2.145863 1.084404 42 H 8.147164 9.300313 9.437395 8.443263 7.159381 43 H 7.558798 8.816045 9.210598 8.432607 7.110971 31 32 33 34 35 31 C 0.000000 32 H 15.225624 0.000000 33 H 12.811647 4.163955 0.000000 34 H 12.218389 4.933722 3.585043 0.000000 35 H 13.919672 5.380899 6.992235 4.274464 0.000000 36 H 8.642688 6.714776 5.449061 4.528564 5.949043 37 H 6.573092 10.622407 7.180275 7.189647 10.487041 38 H 4.577296 12.388406 9.181535 9.047920 11.907715 39 H 2.671372 14.524454 11.529631 11.254561 13.711982 40 H 2.673181 13.226716 11.362096 10.514450 11.671097 41 H 4.593524 10.812277 8.942300 8.080075 9.462813 42 H 10.757203 4.605287 3.835098 4.499397 6.087630 43 H 10.582385 5.162145 2.768438 4.404576 7.144136 36 37 38 39 40 36 H 0.000000 37 H 5.540943 0.000000 38 H 6.602515 2.178181 0.000000 39 H 8.331052 4.630675 2.454330 0.000000 40 H 6.565659 6.319589 4.961517 4.306520 0.000000 41 H 4.129406 4.799586 4.301476 4.960414 2.480020 42 H 2.718175 6.912099 8.298887 10.220008 8.805184 43 H 3.394880 5.856601 7.489183 9.620334 8.992178 41 42 43 41 H 0.000000 42 H 6.451476 0.000000 43 H 6.636060 1.781944 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): 0.3451989 0.0570186 0.0542983 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2809.5447613999 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ 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-17377.chk" B after Tr= -0.001254 -0.000130 0.000585 Rot= 1.000000 0.000018 0.000015 0.000059 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= 37002432. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2378. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2015 746. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 30. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 3008 936. Error on total polarization charges = 0.00972 SCF Done: E(RM06L) = -1754.61736452 A.U. after 10 cycles NFock= 10 Conv=0.88D-08 -V/T= 2.0065 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000030943 0.000049493 0.000066081 2 9 -0.000008621 -0.000029971 -0.000028201 3 9 0.000017489 -0.000010456 -0.000029291 4 8 -0.000088442 -0.000006738 0.000025409 5 1 0.000054530 0.000006277 -0.000012662 6 7 0.000035298 0.000047865 -0.000060536 7 7 0.000069975 -0.000124015 -0.000033849 8 7 0.000010299 -0.000038806 0.000045124 9 7 0.000040922 0.000016722 -0.000000174 10 7 -0.000000688 0.000002353 0.000035143 11 6 -0.000024797 0.000077951 -0.000143691 12 6 -0.000018794 0.000015910 0.000123062 13 6 -0.000026725 -0.000002019 0.000049707 14 6 -0.000016258 0.000026255 0.000035403 15 6 0.000012620 -0.000032699 0.000066119 16 6 0.000025316 0.000027294 -0.000007360 17 6 -0.000006637 0.000039285 -0.000016397 18 6 -0.000003916 -0.000069720 -0.000011286 19 6 0.000026688 0.000118425 0.000031651 20 6 -0.000019023 -0.000038351 -0.000013042 21 6 -0.000020923 -0.000065652 -0.000032657 22 6 -0.000017590 -0.000034507 -0.000021662 23 6 -0.000038411 -0.000029924 -0.000088565 24 6 0.000010355 0.000020902 0.000057603 25 6 -0.000012111 0.000026735 0.000005331 26 6 0.000024656 -0.000039676 -0.000043296 27 6 -0.000015424 0.000015570 0.000064259 28 6 0.000010799 -0.000033452 -0.000003024 29 6 -0.000011849 0.000055181 0.000031706 30 6 -0.000003450 -0.000051268 -0.000048537 31 6 -0.000011352 0.000014741 -0.000047419 32 1 0.000005424 -0.000004965 -0.000012968 33 1 0.000002356 0.000023264 0.000021073 34 1 -0.000018351 0.000006629 0.000018827 35 1 -0.000005790 -0.000016221 0.000001526 36 1 0.000006970 -0.000010781 0.000002818 37 1 -0.000014489 0.000006052 -0.000011074 38 1 -0.000000226 0.000019802 0.000003750 39 1 -0.000002269 0.000013068 -0.000016009 40 1 0.000000578 -0.000018126 -0.000006882 41 1 -0.000003141 0.000005089 0.000006505 42 1 0.000020973 -0.000005129 -0.000012410 43 1 -0.000016917 0.000027616 0.000009896 ------------------------------------------------------------------- Cartesian Forces: Max 0.000143691 RMS 0.000038215 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000145861 RMS 0.000028293 Search for a local minimum. Step number 9 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 DE= -1.44D-06 DEPred=-2.11D-06 R= 6.81D-01 TightC=F SS= 1.41D+00 RLast= 1.80D-02 DXNew= 6.4061D-01 5.4042D-02 Trust test= 6.81D-01 RLast= 1.80D-02 DXMaxT set to 3.81D-01 ITU= 1 1 1 0 1 0 -1 1 0 Eigenvalues --- 0.00538 0.00727 0.01011 0.01098 0.01186 Eigenvalues --- 0.01352 0.01500 0.01570 0.01674 0.01741 Eigenvalues --- 0.01776 0.01801 0.01826 0.02005 0.02044 Eigenvalues --- 0.02049 0.02106 0.02122 0.02130 0.02165 Eigenvalues --- 0.02171 0.02173 0.02177 0.02205 0.02207 Eigenvalues --- 0.02210 0.02213 0.02243 0.02266 0.02292 Eigenvalues --- 0.02326 0.02437 0.02452 0.02480 0.02662 Eigenvalues --- 0.03747 0.05141 0.05486 0.06938 0.07128 Eigenvalues --- 0.07618 0.08560 0.09301 0.12296 0.13477 Eigenvalues --- 0.15823 0.15981 0.15989 0.16000 0.16000 Eigenvalues --- 0.16000 0.16002 0.16009 0.16033 0.16091 Eigenvalues --- 0.16264 0.17239 0.20519 0.22046 0.22174 Eigenvalues --- 0.22667 0.22963 0.23504 0.23529 0.23623 Eigenvalues --- 0.23667 0.24018 0.24826 0.24914 0.24973 Eigenvalues --- 0.24994 0.25034 0.25380 0.25516 0.26097 Eigenvalues --- 0.26311 0.26495 0.28188 0.32836 0.33524 Eigenvalues --- 0.34171 0.34429 0.34827 0.34831 0.35031 Eigenvalues --- 0.35135 0.35163 0.35190 0.35270 0.35413 Eigenvalues --- 0.35586 0.35713 0.35950 0.36277 0.37244 Eigenvalues --- 0.40122 0.40636 0.41431 0.41690 0.42290 Eigenvalues --- 0.43384 0.43853 0.44171 0.45142 0.45256 Eigenvalues --- 0.45845 0.46246 0.46674 0.46699 0.48430 Eigenvalues --- 0.48711 0.49273 0.50747 0.51112 0.51590 Eigenvalues --- 0.53124 0.53170 0.53791 0.54956 0.55988 Eigenvalues --- 0.58865 0.66570 1.22413 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 9 8 7 6 5 4 RFO step: Lambda=-1.14651395D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.99205 0.15873 -0.11435 -0.02792 0.00690 RFO-DIIS coefs: -0.01540 Iteration 1 RMS(Cart)= 0.00220838 RMS(Int)= 0.00000110 Iteration 2 RMS(Cart)= 0.00000198 RMS(Int)= 0.00000017 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000017 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.37623 -0.00004 0.00013 -0.00021 -0.00008 3.37615 R2 3.19225 -0.00007 0.00015 -0.00031 -0.00017 3.19208 R3 2.55260 0.00004 -0.00010 0.00014 0.00004 2.55264 R4 2.59549 -0.00002 -0.00005 0.00018 0.00013 2.59562 R5 1.82757 -0.00005 0.00004 -0.00014 -0.00010 1.82747 R6 2.67654 0.00000 0.00014 -0.00006 0.00008 2.67662 R7 2.57141 -0.00001 -0.00000 0.00002 0.00001 2.57143 R8 2.49894 0.00015 -0.00009 0.00016 0.00007 2.49901 R9 2.57343 0.00006 0.00000 0.00002 0.00002 2.57346 R10 2.50386 0.00002 -0.00002 0.00003 0.00002 2.50387 R11 2.55165 -0.00007 0.00006 -0.00011 -0.00005 2.55160 R12 2.72690 0.00008 -0.00007 0.00014 0.00007 2.72697 R13 2.54015 0.00002 -0.00004 0.00009 0.00005 2.54020 R14 2.53732 0.00003 0.00001 -0.00001 0.00001 2.53732 R15 2.20881 0.00003 -0.00001 0.00003 0.00002 2.20883 R16 2.04357 0.00001 -0.00000 -0.00003 -0.00003 2.04354 R17 2.04131 -0.00001 0.00002 -0.00008 -0.00006 2.04125 R18 2.93073 0.00005 -0.00001 0.00007 0.00005 2.93079 R19 2.05666 -0.00000 0.00001 -0.00005 -0.00004 2.05662 R20 2.06509 -0.00002 0.00001 -0.00008 -0.00007 2.06503 R21 2.94923 -0.00001 -0.00003 -0.00018 -0.00021 2.94902 R22 2.79122 -0.00006 0.00007 -0.00011 -0.00005 2.79118 R23 2.63836 -0.00001 -0.00001 -0.00000 -0.00002 2.63835 R24 2.63506 0.00001 0.00006 -0.00006 -0.00000 2.63505 R25 2.62338 0.00001 0.00001 0.00000 0.00001 2.62339 R26 2.04697 -0.00001 0.00002 -0.00006 -0.00004 2.04693 R27 2.63856 -0.00002 0.00006 -0.00008 -0.00001 2.63855 R28 2.60807 0.00007 -0.00013 0.00027 0.00014 2.60821 R29 2.05822 -0.00000 -0.00000 -0.00003 -0.00003 2.05819 R30 2.58757 0.00003 -0.00011 0.00011 0.00000 2.58757 R31 2.60794 -0.00002 0.00000 -0.00005 -0.00005 2.60789 R32 2.05034 -0.00001 -0.00001 -0.00001 -0.00002 2.05033 R33 2.65139 0.00002 -0.00008 0.00012 0.00004 2.65144 R34 2.04397 -0.00001 0.00001 -0.00005 -0.00005 2.04393 R35 2.76908 -0.00002 0.00002 -0.00002 -0.00000 2.76908 R36 2.65092 0.00000 -0.00001 0.00002 0.00001 2.65093 R37 2.65217 -0.00003 0.00003 -0.00005 -0.00003 2.65215 R38 2.61647 0.00004 -0.00003 0.00008 0.00005 2.61652 R39 2.05044 -0.00002 0.00002 -0.00009 -0.00006 2.05038 R40 2.65210 -0.00001 0.00002 -0.00002 -0.00001 2.65209 R41 2.04916 -0.00002 0.00002 -0.00008 -0.00006 2.04910 R42 2.65334 0.00001 -0.00000 0.00003 0.00003 2.65337 R43 2.69215 -0.00000 -0.00001 -0.00002 -0.00003 2.69212 R44 2.61498 0.00003 -0.00003 0.00004 0.00002 2.61500 R45 2.04966 -0.00002 0.00002 -0.00008 -0.00006 2.04960 R46 2.04923 -0.00000 0.00001 -0.00004 -0.00003 2.04919 A1 1.54879 0.00002 -0.00004 0.00008 0.00004 1.54883 A2 1.89611 0.00001 -0.00009 0.00017 0.00008 1.89619 A3 1.78261 0.00004 -0.00002 0.00003 0.00001 1.78262 A4 1.77480 0.00012 -0.00006 0.00018 0.00011 1.77492 A5 1.91593 -0.00007 0.00001 -0.00009 -0.00008 1.91585 A6 2.10555 0.00009 -0.00007 0.00020 0.00013 2.10568 A7 2.25396 -0.00002 0.00005 -0.00007 -0.00002 2.25393 A8 1.95280 -0.00002 0.00001 -0.00001 -0.00001 1.95280 A9 2.02182 -0.00011 0.00007 -0.00016 -0.00009 2.02173 A10 2.14696 0.00005 -0.00002 0.00005 0.00003 2.14698 A11 2.11437 0.00006 -0.00004 0.00010 0.00006 2.11442 A12 1.92948 0.00001 0.00001 0.00005 0.00005 1.92953 A13 2.21854 0.00002 -0.00004 0.00012 0.00008 2.21862 A14 2.13516 -0.00004 0.00003 -0.00017 -0.00013 2.13503 A15 1.94356 0.00008 0.00002 0.00005 0.00007 1.94364 A16 1.88181 -0.00003 0.00013 -0.00019 -0.00006 1.88175 A17 1.91141 -0.00002 -0.00011 0.00019 0.00008 1.91149 A18 1.92805 0.00000 0.00005 0.00002 0.00008 1.92812 A19 1.88671 -0.00004 -0.00012 0.00004 -0.00008 1.88663 A20 1.91230 0.00000 0.00002 -0.00011 -0.00009 1.91222 A21 1.81905 0.00003 -0.00015 0.00029 0.00014 1.81919 A22 1.94308 -0.00001 -0.00005 0.00018 0.00013 1.94321 A23 1.95919 -0.00004 -0.00009 -0.00013 -0.00022 1.95897 A24 1.89883 0.00001 0.00016 -0.00003 0.00012 1.89895 A25 1.93125 -0.00001 0.00017 -0.00022 -0.00005 1.93121 A26 1.91022 0.00003 -0.00003 -0.00007 -0.00010 1.91012 A27 2.08970 -0.00001 0.00001 0.00023 0.00024 2.08994 A28 2.12184 0.00004 -0.00004 -0.00008 -0.00012 2.12172 A29 2.06532 -0.00002 0.00003 -0.00015 -0.00012 2.06520 A30 2.07744 0.00003 0.00003 -0.00001 0.00002 2.07746 A31 2.12482 -0.00002 -0.00001 0.00003 0.00001 2.12483 A32 2.07955 -0.00001 -0.00003 0.00001 -0.00002 2.07953 A33 2.06664 -0.00001 0.00002 -0.00006 -0.00003 2.06661 A34 2.08687 0.00002 0.00000 0.00005 0.00005 2.08692 A35 2.12905 -0.00001 -0.00003 -0.00000 -0.00003 2.12903 A36 2.06269 0.00003 -0.00013 0.00027 0.00014 2.06283 A37 2.07037 -0.00003 0.00008 -0.00024 -0.00016 2.07021 A38 2.14946 0.00000 0.00005 -0.00003 0.00002 2.14948 A39 2.10016 -0.00006 0.00028 -0.00059 -0.00031 2.09985 A40 2.05480 -0.00002 0.00009 -0.00035 -0.00026 2.05455 A41 2.09692 -0.00002 0.00010 -0.00013 -0.00003 2.09689 A42 2.12979 0.00004 -0.00019 0.00047 0.00028 2.13007 A43 2.23320 -0.00006 -0.00001 -0.00007 -0.00008 2.23312 A44 2.04279 0.00003 0.00003 -0.00005 -0.00002 2.04277 A45 2.00694 0.00003 -0.00001 0.00012 0.00011 2.00705 A46 1.96745 0.00001 -0.00000 -0.00001 -0.00001 1.96744 A47 2.18614 -0.00005 -0.00000 -0.00006 -0.00006 2.18608 A48 2.12813 0.00004 0.00001 0.00006 0.00007 2.12820 A49 1.95261 0.00001 -0.00001 0.00005 0.00003 1.95265 A50 2.09808 -0.00001 0.00005 -0.00003 0.00002 2.09810 A51 2.23246 -0.00000 -0.00004 -0.00001 -0.00005 2.23241 A52 2.00293 -0.00002 0.00005 -0.00009 -0.00004 2.00289 A53 2.09882 0.00002 -0.00004 0.00015 0.00011 2.09893 A54 2.18142 -0.00000 -0.00000 -0.00006 -0.00007 2.18135 A55 2.11997 -0.00001 0.00001 -0.00005 -0.00003 2.11994 A56 2.08566 -0.00000 0.00001 -0.00001 -0.00001 2.08565 A57 2.07754 0.00001 -0.00002 0.00006 0.00004 2.07758 A58 2.10715 -0.00001 0.00001 -0.00003 -0.00002 2.10713 A59 2.10380 0.00000 -0.00003 0.00004 0.00001 2.10382 A60 2.07223 0.00000 0.00001 -0.00001 0.00001 2.07223 A61 2.09049 -0.00001 0.00001 -0.00004 -0.00003 2.09046 A62 2.10075 0.00000 0.00001 -0.00001 0.00000 2.10075 A63 2.09195 0.00001 -0.00002 0.00005 0.00003 2.09198 A64 2.09345 0.00001 -0.00003 0.00008 0.00005 2.09350 A65 2.09404 -0.00000 0.00001 -0.00004 -0.00003 2.09401 A66 2.09569 -0.00001 0.00003 -0.00004 -0.00002 2.09568 A67 2.09034 -0.00001 0.00002 -0.00006 -0.00003 2.09031 A68 2.09109 0.00001 -0.00003 0.00006 0.00003 2.09113 A69 2.10175 0.00000 0.00000 0.00000 0.00000 2.10175 A70 2.10740 0.00000 -0.00000 -0.00000 -0.00000 2.10739 A71 2.07625 0.00001 -0.00004 0.00007 0.00003 2.07628 A72 2.09954 -0.00001 0.00004 -0.00007 -0.00003 2.09951 A73 3.14198 -0.00003 0.00007 -0.00036 -0.00029 3.14170 A74 3.14149 0.00002 0.00012 0.00027 0.00040 3.14189 D1 -0.01526 0.00003 -0.00025 0.00140 0.00115 -0.01411 D2 3.06889 0.00002 -0.00024 0.00129 0.00105 3.06994 D3 0.00609 -0.00003 0.00023 -0.00143 -0.00120 0.00489 D4 3.13888 -0.00001 0.00006 -0.00069 -0.00064 3.13824 D5 -2.98341 -0.00000 0.00038 0.00035 0.00074 -2.98268 D6 -0.93935 0.00001 0.00046 0.00057 0.00102 -0.93833 D7 1.20900 0.00001 0.00031 0.00051 0.00082 1.20982 D8 0.00293 0.00002 -0.00007 0.00061 0.00054 0.00347 D9 3.13442 -0.00000 -0.00002 0.00000 -0.00002 3.13440 D10 -0.01164 -0.00000 0.00007 -0.00023 -0.00016 -0.01180 D11 3.13381 -0.00000 -0.00000 -0.00013 -0.00014 3.13368 D12 -0.01356 0.00002 0.00000 0.00052 0.00052 -0.01304 D13 -3.03344 0.00002 0.00008 0.00023 0.00031 -3.03313 D14 0.00660 -0.00003 0.00005 -0.00071 -0.00067 0.00593 D15 -3.12510 -0.00000 -0.00000 -0.00012 -0.00012 -3.12522 D16 0.01677 -0.00001 -0.00005 -0.00019 -0.00024 0.01653 D17 -3.12847 -0.00001 0.00002 -0.00028 -0.00026 -3.12873 D18 3.02326 0.00000 -0.00015 0.00015 0.00001 3.02327 D19 -0.12198 0.00000 -0.00008 0.00007 -0.00001 -0.12199 D20 1.72656 0.00002 0.00016 0.00001 0.00017 1.72673 D21 -0.39122 -0.00002 -0.00001 0.00008 0.00007 -0.39115 D22 -2.47084 0.00001 -0.00005 0.00022 0.00017 -2.47067 D23 -1.26719 0.00001 0.00026 -0.00034 -0.00008 -1.26727 D24 2.89822 -0.00002 0.00010 -0.00028 -0.00018 2.89804 D25 0.81860 0.00001 0.00005 -0.00014 -0.00008 0.81852 D26 0.02038 -0.00002 0.00020 -0.00096 -0.00077 0.01961 D27 -3.06595 -0.00001 0.00018 -0.00085 -0.00066 -3.06661 D28 -0.01601 0.00000 -0.00002 -0.00015 -0.00017 -0.01618 D29 3.13080 0.00001 -0.00004 0.00030 0.00026 3.13106 D30 1.18922 -0.00001 -0.00161 -0.00007 -0.00168 1.18754 D31 -0.88526 -0.00001 -0.00154 -0.00042 -0.00196 -0.88722 D32 -2.98443 -0.00004 -0.00171 -0.00017 -0.00188 -2.98631 D33 -3.00338 0.00001 -0.00139 -0.00026 -0.00166 -3.00504 D34 1.20533 0.00001 -0.00133 -0.00061 -0.00194 1.20339 D35 -0.89384 -0.00002 -0.00149 -0.00036 -0.00186 -0.89570 D36 -0.91119 -0.00001 -0.00141 -0.00036 -0.00177 -0.91295 D37 -2.98566 -0.00001 -0.00134 -0.00071 -0.00205 -2.98771 D38 1.19835 -0.00004 -0.00151 -0.00046 -0.00197 1.19638 D39 -0.08478 -0.00000 -0.00063 0.00139 0.00076 -0.08402 D40 -3.10374 -0.00000 -0.00068 0.00150 0.00082 -3.10291 D41 1.91016 0.00003 -0.00075 0.00182 0.00107 1.91123 D42 -1.10881 0.00003 -0.00080 0.00194 0.00114 -1.10767 D43 -2.26090 0.00003 -0.00046 0.00149 0.00103 -2.25988 D44 1.00332 0.00004 -0.00051 0.00160 0.00109 1.00441 D45 0.20879 0.00001 -0.00002 0.00006 0.00003 0.20882 D46 -2.95795 0.00001 0.00008 -0.00020 -0.00011 -2.95806 D47 -1.81532 0.00000 0.00011 -0.00008 0.00002 -1.81530 D48 1.30113 -0.00000 0.00021 -0.00034 -0.00012 1.30100 D49 2.37551 -0.00001 -0.00018 0.00014 -0.00003 2.37548 D50 -0.79122 -0.00002 -0.00007 -0.00011 -0.00018 -0.79140 D51 -3.04036 -0.00000 0.00002 -0.00011 -0.00009 -3.04045 D52 0.04432 0.00001 -0.00025 0.00048 0.00023 0.04455 D53 -0.01744 -0.00000 0.00007 -0.00022 -0.00016 -0.01760 D54 3.06723 0.00001 -0.00021 0.00037 0.00016 3.06740 D55 -0.01105 0.00002 0.00008 0.00028 0.00036 -0.01069 D56 3.06852 0.00000 0.00004 0.00017 0.00020 3.06872 D57 -3.03167 0.00002 0.00003 0.00037 0.00040 -3.03127 D58 0.04790 0.00001 -0.00001 0.00026 0.00024 0.04814 D59 -3.13970 0.00000 -0.00000 0.00014 0.00014 -3.13956 D60 -0.03622 -0.00000 -0.00008 0.00002 -0.00005 -0.03627 D61 0.05731 -0.00001 0.00026 -0.00043 -0.00017 0.05714 D62 -3.12239 -0.00001 0.00019 -0.00055 -0.00036 -3.12275 D63 -3.12023 0.00000 -0.00006 0.00006 0.00000 -3.12023 D64 0.05928 0.00000 0.00005 -0.00000 0.00005 0.05933 D65 0.05990 0.00001 0.00001 0.00019 0.00020 0.06010 D66 -3.04378 0.00001 0.00013 0.00012 0.00025 -3.04353 D67 -0.02933 -0.00000 0.00005 -0.00017 -0.00012 -0.02945 D68 3.07251 -0.00001 -0.00007 -0.00011 -0.00018 3.07233 D69 3.05393 -0.00002 -0.00009 -0.00018 -0.00027 3.05366 D70 -0.02418 -0.00000 -0.00005 -0.00006 -0.00010 -0.02428 D71 0.03459 0.00000 -0.00003 -0.00003 -0.00006 0.03453 D72 3.11374 -0.00000 -0.00001 -0.00015 -0.00017 3.11357 D73 -3.08230 0.00001 -0.00014 0.00022 0.00009 -3.08221 D74 -0.00314 -0.00000 -0.00012 0.00009 -0.00003 -0.00317 D75 0.00414 0.00002 -0.00018 0.00125 0.00107 0.00521 D76 3.14023 0.00001 -0.00015 0.00078 0.00062 3.14085 D77 -3.12781 0.00001 0.00001 0.00044 0.00045 -3.12735 D78 0.00828 0.00000 0.00004 -0.00004 0.00000 0.00828 D79 -3.09671 0.00002 0.00037 0.00177 0.00214 -3.09457 D80 0.04215 0.00002 0.00036 0.00173 0.00209 0.04424 D81 0.05067 0.00003 0.00034 0.00227 0.00261 0.05328 D82 -3.09365 0.00003 0.00033 0.00223 0.00256 -3.09109 D83 3.14038 -0.00000 0.00001 -0.00004 -0.00003 3.14036 D84 0.00360 0.00000 0.00004 0.00011 0.00015 0.00375 D85 0.00151 -0.00000 0.00002 0.00001 0.00003 0.00153 D86 -3.13527 0.00000 0.00005 0.00016 0.00020 -3.13507 D87 -3.14049 0.00000 -0.00001 0.00001 0.00000 -3.14049 D88 0.00138 0.00000 -0.00001 0.00006 0.00004 0.00142 D89 -0.00156 -0.00000 -0.00001 -0.00004 -0.00005 -0.00161 D90 3.14031 0.00000 -0.00002 0.00001 -0.00001 3.14030 D91 -0.00058 0.00000 -0.00001 0.00002 0.00001 -0.00058 D92 -3.14039 0.00000 0.00001 0.00003 0.00003 -3.14036 D93 3.13628 -0.00000 -0.00004 -0.00012 -0.00017 3.13612 D94 -0.00352 -0.00000 -0.00003 -0.00011 -0.00014 -0.00367 D95 -0.00031 -0.00000 -0.00000 -0.00002 -0.00002 -0.00033 D96 -3.14065 -0.00000 -0.00000 0.00000 -0.00000 -3.14066 D97 3.13950 -0.00000 -0.00002 -0.00003 -0.00004 3.13946 D98 -0.00084 -0.00000 -0.00002 -0.00001 -0.00003 -0.00086 D99 0.00026 -0.00000 0.00001 -0.00001 -0.00000 0.00026 D100 -3.14118 -0.00000 0.00001 -0.00004 -0.00003 -3.14122 D101 3.14060 -0.00000 0.00001 -0.00003 -0.00002 3.14058 D102 -0.00084 -0.00000 0.00001 -0.00006 -0.00005 -0.00089 D103 0.00068 0.00000 -0.00000 0.00004 0.00004 0.00072 D104 -3.14118 -0.00000 0.00001 -0.00001 -0.00000 -3.14119 D105 -3.14106 0.00000 0.00000 0.00007 0.00007 -3.14099 D106 0.00026 0.00000 0.00001 0.00002 0.00003 0.00029 Item Value Threshold Converged? Maximum Force 0.000146 0.000002 NO RMS Force 0.000028 0.000001 NO Maximum Displacement 0.011579 0.000006 NO RMS Displacement 0.002208 0.000004 NO Predicted change in Energy=-5.725300D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.180363 5.357113 7.776118 2 9 0 0.039230 7.364715 1.070582 3 9 0 2.826129 10.167399 4.825118 4 8 0 2.571158 5.935250 5.052524 5 1 0 1.621847 5.750883 5.048760 6 7 0 4.947135 6.170571 1.651850 7 7 0 4.797522 8.217103 2.635735 8 7 0 4.641332 7.224477 3.554886 9 7 0 1.772793 7.737674 8.786644 10 7 0 0.081504 9.098296 16.078881 11 6 0 4.980706 7.524596 1.521068 12 6 0 4.721821 6.021789 2.946414 13 6 0 4.279450 7.533698 4.917169 14 6 0 2.760140 7.335091 5.157087 15 6 0 1.971713 8.098933 4.047918 16 6 0 1.290992 7.381001 3.062812 17 6 0 0.696627 8.071627 2.015444 18 6 0 0.722425 9.465590 1.939695 19 6 0 1.423973 10.158210 2.905657 20 6 0 2.043730 9.486045 3.924987 21 6 0 2.370030 7.854339 6.483664 22 6 0 2.087461 7.135038 7.627019 23 6 0 1.809800 5.512624 9.416793 24 6 0 1.627452 6.853700 9.786790 25 6 0 1.296234 7.314925 11.137630 26 6 0 1.193347 6.419355 12.212453 27 6 0 0.880906 6.872016 13.483124 28 6 0 0.664858 8.241397 13.701587 29 6 0 0.766479 9.146326 12.632813 30 6 0 1.079406 8.682391 11.367215 31 6 0 0.344272 8.712013 15.007441 32 1 0 5.154884 8.021128 0.576329 33 1 0 4.613865 5.092696 3.486714 34 1 0 1.258638 6.298304 3.066543 35 1 0 0.160631 9.955291 1.145451 36 1 0 2.315140 8.932216 6.594846 37 1 0 1.731459 4.634032 10.042730 38 1 0 1.362021 5.357899 12.063744 39 1 0 0.804017 6.174665 14.309911 40 1 0 0.599413 10.204188 12.804208 41 1 0 1.160438 9.373752 10.535742 42 1 0 4.563666 8.566204 5.111030 43 1 0 4.819992 6.871435 5.597871 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.319777 0.000000 3 F 5.680165 5.451457 0.000000 4 O 2.811571 4.930506 4.245916 0.000000 5 H 2.811668 4.575482 4.583222 0.967055 0.000000 6 N 6.769299 5.084426 5.526567 4.155145 4.772073 7 N 6.438370 5.081103 3.533192 4.000552 4.689332 8 N 5.230891 5.231709 3.683645 2.861931 3.677014 9 N 2.618081 7.917194 4.765162 4.222531 4.235788 10 N 9.345455 15.108148 11.632847 11.738134 11.629333 11 C 7.187875 4.964542 4.747984 4.561044 5.183879 12 C 5.497895 5.220044 4.930443 3.011402 3.755408 13 C 4.161404 5.727500 3.009484 2.343420 3.202905 14 C 3.332846 4.909558 2.852459 1.416405 1.953756 15 C 4.632558 3.624652 2.369096 2.459693 2.576321 16 C 5.205993 2.352903 3.636810 2.772720 2.590510 17 C 6.538763 1.350800 4.101378 4.159546 3.929745 18 C 7.284848 2.373982 3.639199 5.056759 4.926895 19 C 6.880702 3.617820 2.377069 4.874265 4.904750 20 C 5.647828 4.082363 1.373545 3.762667 3.923300 21 C 2.818254 5.913866 2.882541 2.402398 2.653913 22 C 1.786583 6.872763 4.194222 2.881229 2.963123 23 C 1.689175 8.730658 6.616898 4.450295 4.378562 24 C 2.566765 8.874450 6.085689 4.914001 4.864685 25 C 3.989295 10.145344 7.094011 6.368473 6.294965 26 C 4.667293 11.241307 8.443135 7.307346 7.207563 27 C 6.045943 12.450798 9.465965 8.649248 8.540750 28 C 6.762176 12.676840 9.336609 9.151971 9.054827 29 C 6.320182 11.721272 8.139094 8.427851 8.353356 30 C 5.016529 10.432588 6.932195 7.046094 6.986477 31 C 8.180380 14.005153 10.580995 10.572124 10.467847 32 H 8.232965 5.181223 5.299225 5.573405 6.135063 33 H 4.938708 5.650403 5.544361 2.708193 3.438804 34 H 4.890349 2.570613 4.529846 2.408035 2.088247 35 H 8.317951 2.594499 4.548606 6.102179 5.920137 36 H 3.767617 6.176918 2.217819 3.380252 3.604430 37 H 2.421134 9.529937 7.683744 5.224980 5.118506 38 H 4.365022 11.252852 8.813206 7.138105 7.030785 39 H 6.727048 13.314690 10.487715 9.427583 9.306845 40 H 7.160672 12.085296 8.284050 9.066433 9.001348 41 H 4.978871 9.740769 6.001301 6.624130 6.591285 42 H 4.804279 6.183794 2.380044 3.300822 4.072371 43 H 3.742403 6.602678 3.928870 2.496218 3.432971 6 7 8 9 10 6 N 0.000000 7 N 2.275678 0.000000 8 N 2.196766 1.361815 0.000000 9 N 7.964769 6.871137 5.988587 0.000000 10 N 15.504360 14.273594 13.459334 7.608447 0.000000 11 C 1.360741 1.324992 2.083665 7.945105 15.440486 12 C 1.322421 2.218480 1.350250 6.763824 14.263910 13 C 3.600865 2.437290 1.443050 4.614951 12.027241 14 C 4.292522 3.359477 2.473493 3.782937 11.382863 15 C 4.279353 3.161237 2.852126 4.756638 12.219479 16 C 4.101626 3.630043 3.389900 5.755138 13.184462 17 C 4.670443 4.150092 4.318361 6.864314 14.114272 18 C 5.365462 4.318519 4.794712 7.139306 14.158470 19 C 5.466806 3.901485 4.402237 6.369198 13.283805 20 C 4.958758 3.294807 3.463986 5.173579 12.317379 21 C 5.729133 4.564084 3.759425 2.382021 9.942483 22 C 6.694071 5.781714 4.807549 1.344216 8.905740 23 C 8.400601 7.888183 6.731268 2.312856 7.760636 24 C 8.812730 7.940138 6.932357 1.342693 6.857009 25 C 10.228326 9.238786 8.288297 2.435767 5.391840 26 C 11.210672 10.389201 9.353625 3.716166 4.833444 27 C 12.530175 11.610985 10.622379 4.858163 3.511883 28 C 12.954628 11.812391 10.945410 5.063390 2.593474 29 C 12.120832 10.819165 10.055683 4.217818 3.513813 30 C 10.754390 9.501559 8.708922 2.834189 4.834106 31 C 14.353295 13.158095 12.322277 6.456649 1.168865 32 H 2.150458 2.099349 3.125730 8.884152 16.347128 33 H 2.153975 3.243426 2.133048 6.569388 13.969602 34 H 3.952554 4.048590 3.541030 5.920785 13.362130 35 H 6.123003 5.171363 5.774028 8.118173 14.958210 36 H 6.243980 4.727384 4.191527 2.554419 9.744929 37 H 9.116380 8.780815 7.567687 3.348440 7.686815 38 H 11.041785 10.433842 9.307989 4.070803 5.634858 39 H 13.318857 12.506239 11.467243 5.821340 3.492692 40 H 12.631225 11.179019 10.524530 4.858120 3.494955 41 H 10.174624 8.773615 8.091251 2.472058 5.653881 42 H 4.225166 2.510706 2.056172 4.688878 11.860298 43 H 4.009795 3.253548 2.080948 4.494893 11.715961 11 12 13 14 15 11 C 0.000000 12 C 2.087357 0.000000 13 C 3.467758 2.522982 0.000000 14 C 4.264675 3.234197 1.550905 0.000000 15 C 3.971004 3.618140 2.529968 1.560554 0.000000 16 C 4.001447 3.692099 3.520347 2.558612 1.396153 17 C 4.347066 4.612020 4.641766 3.830208 2.399488 18 C 4.698474 5.372934 5.024936 4.363820 2.805901 19 C 4.637171 5.290316 4.368981 3.850231 2.417726 20 C 4.272228 4.486742 3.129621 2.580294 1.394409 21 C 5.617091 4.626154 2.490502 1.477027 2.480189 22 C 6.767958 5.485184 3.508138 2.567700 3.708430 23 C 8.743291 7.113713 5.516387 4.729654 5.961546 24 C 8.945198 7.553671 5.586475 4.790498 5.882497 25 C 10.300367 8.972339 6.902288 6.157136 7.164842 26 C 11.396111 9.923088 7.999185 7.285026 8.371766 27 C 12.661950 11.247122 9.239237 8.548031 9.576966 28 C 12.942387 11.707235 9.525340 8.844211 9.742766 29 C 11.994190 10.919423 8.629757 7.946178 8.732127 30 C 10.653978 9.552795 7.291287 6.573110 7.396536 31 C 14.310441 13.109867 10.894385 10.235321 11.096647 32 H 1.081395 3.130847 4.454982 5.214287 4.710686 33 H 3.148408 1.080181 2.848952 3.354814 4.041457 34 H 4.212608 3.476281 3.751842 2.774853 2.171137 35 H 5.411329 6.286522 6.087252 5.451250 3.892351 36 H 5.901682 5.251072 2.937510 2.194535 2.701692 37 H 9.567219 7.824694 6.416517 5.676567 6.928277 38 H 11.355063 9.739338 8.019914 7.318875 8.493436 39 H 13.521152 12.020883 10.106889 9.431182 10.505942 40 H 12.396982 11.474441 9.103821 8.448604 9.109770 41 H 9.963842 9.028676 6.684488 5.970352 6.661470 42 H 3.761209 3.344341 1.088314 2.184139 2.840205 43 H 4.131921 2.785994 1.092764 2.156909 3.467247 16 17 18 19 20 16 C 0.000000 17 C 1.388241 0.000000 18 C 2.435195 1.396258 0.000000 19 C 2.784829 2.382296 1.380208 0.000000 20 C 2.396074 2.731596 2.384880 1.369284 0.000000 21 C 3.618094 4.776241 5.094937 4.359470 3.052173 22 C 4.639704 5.856739 6.296067 5.645445 4.385680 23 C 6.643273 7.909969 8.527328 8.007823 6.782531 24 C 6.753009 7.921085 8.319732 7.636176 6.439197 25 C 8.075091 9.173135 9.463437 8.710107 7.569328 26 C 9.200557 10.341940 10.725245 10.032382 8.877490 27 C 10.440792 11.531726 11.832265 11.089490 9.977138 28 C 10.691860 11.687419 11.825568 10.991020 9.951499 29 C 9.745585 10.671850 10.697974 9.801723 8.807555 30 C 8.408419 9.379508 9.466730 8.596205 7.547353 31 C 12.055789 13.012541 13.094918 12.235621 11.238686 32 H 4.639183 4.685046 4.857152 4.890049 4.799872 33 H 4.056787 5.136479 6.054649 6.014355 5.108737 34 H 1.083186 2.136666 3.404264 3.866793 3.393374 35 H 3.403080 2.142981 1.089148 2.176128 3.389996 36 H 3.991292 4.932658 4.948905 3.988402 2.740170 37 H 7.513928 8.793478 9.487955 9.030443 7.814494 38 H 9.225766 10.429544 10.944340 10.340086 9.151266 39 H 11.322087 12.440415 12.800746 12.095867 10.970359 40 H 10.165799 10.997940 10.890285 9.932941 9.024541 41 H 7.735165 8.631692 8.607689 7.674830 6.670449 42 H 4.038601 4.978076 5.061758 4.154013 2.933067 43 H 4.374932 5.592529 6.074698 5.439104 4.164416 21 22 23 24 25 21 C 0.000000 22 C 1.380037 0.000000 23 C 3.794830 2.431586 0.000000 24 C 3.530346 2.226066 1.403080 0.000000 25 C 4.806601 3.603164 2.544272 1.465334 0.000000 26 C 6.021859 4.726293 3.002981 2.502188 1.402810 27 C 7.223219 5.984890 4.387008 3.771014 2.422809 28 C 7.426698 6.336261 5.207356 4.263558 2.798367 29 C 6.484801 5.554120 4.963376 3.754632 2.422859 30 C 5.118638 4.171276 3.792763 2.478349 1.403456 31 C 8.803072 7.745720 6.605998 5.688152 4.222976 32 H 6.532980 7.739927 9.779365 9.931679 11.266276 33 H 4.652222 5.262699 6.573047 7.191019 8.630266 34 H 3.915756 4.710096 6.422363 6.753236 8.134948 35 H 6.147517 7.326475 9.532689 9.297536 10.397345 36 H 1.084985 2.084963 4.462328 3.870614 4.928559 37 H 4.842014 3.495343 1.081600 2.236794 2.928381 38 H 6.195610 4.834150 2.689014 2.737223 2.166094 39 H 8.156216 6.872452 5.039098 4.647339 3.406734 40 H 6.971811 6.199778 5.911886 4.624656 3.407474 41 H 4.493447 3.785747 4.072104 2.670148 2.149297 42 H 2.683824 3.809204 5.953799 5.780723 6.968624 43 H 2.784429 3.413745 5.048939 5.266846 6.580463 26 27 28 29 30 26 C 0.000000 27 C 1.384602 0.000000 28 C 2.411774 1.403427 0.000000 29 C 2.792005 2.430763 1.404101 0.000000 30 C 2.418417 2.791761 2.411559 1.383798 0.000000 31 C 3.713376 2.448900 1.424609 2.450662 3.713831 32 H 12.395920 13.644511 13.873761 12.879557 11.553788 33 H 9.465648 10.818002 11.395288 10.718462 9.353107 34 H 9.146944 10.439204 10.827388 9.993346 8.638122 35 H 11.663957 12.737486 12.682596 11.531738 10.341610 36 H 6.255430 7.331427 7.328467 6.237087 4.936088 37 H 2.860882 4.191458 5.247661 5.291552 4.309135 38 H 1.085014 2.130413 3.388676 3.876944 3.408412 39 H 2.147273 1.084338 2.158890 3.412454 3.876080 40 H 3.876582 3.412262 2.159194 1.084600 2.147371 41 H 3.397191 3.876065 3.398589 2.145842 1.084387 42 H 8.148511 9.301879 9.439485 8.445851 7.161943 43 H 7.557091 8.814398 9.209351 8.431875 7.110336 31 32 33 34 35 31 C 0.000000 32 H 15.227485 0.000000 33 H 12.808436 4.163983 0.000000 34 H 12.216673 4.934574 3.589928 0.000000 35 H 13.918845 5.385856 6.996973 4.274315 0.000000 36 H 8.643181 6.716901 5.448535 4.527980 5.948487 37 H 6.572867 10.620970 7.176349 7.187527 10.485460 38 H 4.577253 12.387061 9.176615 9.046804 11.907496 39 H 2.671339 14.524144 11.525068 11.253235 13.711678 40 H 2.673185 13.230234 11.360408 10.512498 11.669666 41 H 4.593487 10.815502 8.941050 8.078177 9.461256 42 H 10.759345 4.605448 3.834863 4.499611 6.086222 43 H 10.581106 5.162348 2.768282 4.406738 7.144499 36 37 38 39 40 36 H 0.000000 37 H 5.541027 0.000000 38 H 6.602502 2.178294 0.000000 39 H 8.331256 4.630609 2.454332 0.000000 40 H 6.566415 6.319329 4.961489 4.306514 0.000000 41 H 4.130248 4.799382 4.301453 4.960399 2.479982 42 H 2.718739 6.914119 8.299637 10.221245 8.808137 43 H 3.393385 5.856772 7.487046 9.618378 8.991764 41 42 43 41 H 0.000000 42 H 6.454579 0.000000 43 H 6.635999 1.781841 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): 0.3449934 0.0570253 0.0542981 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2809.4716943512 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ 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-17377.chk" B after Tr= -0.002465 0.001396 -0.000764 Rot= 1.000000 -0.000024 -0.000000 0.000093 Ang= -0.01 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37065675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2147. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 3398 688. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2147. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2842 1365. Error on total polarization charges = 0.00972 SCF Done: E(RM06L) = -1754.61736511 A.U. after 10 cycles NFock= 10 Conv=0.80D-08 -V/T= 2.0065 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000058873 0.000020842 0.000020837 2 9 0.000002416 -0.000013018 -0.000019634 3 9 -0.000027269 0.000008181 -0.000026441 4 8 -0.000005534 0.000022728 -0.000009644 5 1 0.000008667 0.000005765 0.000001744 6 7 -0.000019326 0.000032285 -0.000036534 7 7 -0.000029655 -0.000065850 -0.000037388 8 7 0.000025649 -0.000029809 0.000021568 9 7 0.000010447 0.000012798 -0.000002539 10 7 -0.000009964 0.000002968 0.000006041 11 6 0.000054904 0.000051282 -0.000061897 12 6 -0.000013025 0.000012677 0.000080234 13 6 -0.000020837 -0.000026878 0.000036071 14 6 -0.000012391 0.000000222 0.000018073 15 6 0.000018247 -0.000034868 0.000012166 16 6 0.000015123 0.000022892 0.000003735 17 6 -0.000010305 0.000028528 0.000006211 18 6 0.000004672 -0.000050205 0.000001027 19 6 0.000007231 0.000060728 0.000000391 20 6 0.000024878 -0.000005852 0.000016151 21 6 0.000007866 -0.000025151 -0.000027561 22 6 0.000026517 -0.000026564 0.000022083 23 6 0.000047540 -0.000000931 -0.000044770 24 6 -0.000035672 0.000010575 0.000032145 25 6 -0.000012333 0.000020274 -0.000004663 26 6 0.000016894 -0.000004941 -0.000023980 27 6 -0.000012476 0.000023390 0.000020037 28 6 -0.000001387 -0.000013337 -0.000018129 29 6 -0.000005127 0.000014377 0.000021890 30 6 -0.000004505 -0.000042952 -0.000026553 31 6 0.000008938 0.000008910 0.000002590 32 1 0.000008276 0.000001307 -0.000017736 33 1 -0.000000869 -0.000003704 0.000019393 34 1 -0.000011188 -0.000012773 0.000007929 35 1 -0.000006323 -0.000001273 -0.000007157 36 1 0.000001982 0.000003966 0.000008180 37 1 -0.000007713 -0.000005971 0.000003528 38 1 0.000004422 -0.000005003 -0.000001684 39 1 -0.000003823 0.000000135 0.000001111 40 1 -0.000003353 0.000002785 -0.000001034 41 1 -0.000001120 0.000011560 -0.000004739 42 1 0.000010839 -0.000007939 0.000002833 43 1 0.000007558 -0.000002157 0.000006117 ------------------------------------------------------------------- Cartesian Forces: Max 0.000080234 RMS 0.000022835 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000088979 RMS 0.000017383 Search for a local minimum. Step number 10 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 DE= -5.89D-07 DEPred=-5.73D-07 R= 1.03D+00 Trust test= 1.03D+00 RLast= 8.53D-03 DXMaxT set to 3.81D-01 ITU= 0 1 1 1 0 1 0 -1 1 0 Eigenvalues --- 0.00408 0.00576 0.00976 0.01105 0.01187 Eigenvalues --- 0.01359 0.01535 0.01566 0.01681 0.01763 Eigenvalues --- 0.01793 0.01801 0.01826 0.02000 0.02044 Eigenvalues --- 0.02049 0.02120 0.02124 0.02132 0.02147 Eigenvalues --- 0.02170 0.02172 0.02183 0.02201 0.02207 Eigenvalues --- 0.02213 0.02214 0.02266 0.02292 0.02307 Eigenvalues --- 0.02356 0.02445 0.02476 0.02482 0.03683 Eigenvalues --- 0.04130 0.05152 0.05486 0.06929 0.07114 Eigenvalues --- 0.07868 0.08558 0.09295 0.12516 0.13579 Eigenvalues --- 0.15776 0.15893 0.15986 0.15999 0.16000 Eigenvalues --- 0.16002 0.16002 0.16008 0.16015 0.16102 Eigenvalues --- 0.16322 0.17350 0.20855 0.22048 0.22463 Eigenvalues --- 0.22718 0.22983 0.23297 0.23589 0.23640 Eigenvalues --- 0.23697 0.24004 0.24830 0.24917 0.24946 Eigenvalues --- 0.25000 0.25076 0.25371 0.25585 0.26098 Eigenvalues --- 0.26361 0.26461 0.28259 0.32688 0.32849 Eigenvalues --- 0.34211 0.34365 0.34833 0.34863 0.35052 Eigenvalues --- 0.35121 0.35142 0.35169 0.35274 0.35430 Eigenvalues --- 0.35588 0.35675 0.36130 0.37034 0.37402 Eigenvalues --- 0.40187 0.40911 0.41444 0.41780 0.42286 Eigenvalues --- 0.43391 0.44091 0.44349 0.45103 0.45427 Eigenvalues --- 0.45973 0.46338 0.46671 0.46743 0.48216 Eigenvalues --- 0.48730 0.49218 0.50749 0.51131 0.51625 Eigenvalues --- 0.53142 0.53369 0.53801 0.54989 0.55971 Eigenvalues --- 0.58842 0.65917 1.22379 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 10 9 8 7 6 5 4 RFO step: Lambda=-7.20296509D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.83192 -0.15597 -0.43956 -0.23393 -0.01109 RFO-DIIS coefs: 0.01215 -0.00351 Iteration 1 RMS(Cart)= 0.00259489 RMS(Int)= 0.00000265 Iteration 2 RMS(Cart)= 0.00000439 RMS(Int)= 0.00000007 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000007 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.37615 -0.00002 0.00025 -0.00032 -0.00007 3.37608 R2 3.19208 -0.00004 0.00006 -0.00026 -0.00020 3.19187 R3 2.55264 0.00002 -0.00020 0.00021 0.00001 2.55265 R4 2.59562 -0.00003 -0.00014 0.00024 0.00011 2.59573 R5 1.82747 -0.00001 -0.00022 0.00010 -0.00012 1.82735 R6 2.67662 -0.00003 0.00057 -0.00045 0.00013 2.67674 R7 2.57143 0.00000 0.00010 -0.00007 0.00004 2.57147 R8 2.49901 0.00009 -0.00025 0.00035 0.00010 2.49912 R9 2.57346 0.00005 -0.00006 0.00013 0.00007 2.57353 R10 2.50387 0.00000 -0.00006 0.00006 0.00000 2.50387 R11 2.55160 -0.00005 0.00013 -0.00020 -0.00007 2.55153 R12 2.72697 0.00004 -0.00018 0.00025 0.00007 2.72704 R13 2.54020 0.00000 -0.00010 0.00014 0.00004 2.54024 R14 2.53732 0.00001 0.00016 -0.00014 0.00002 2.53734 R15 2.20883 0.00001 0.00004 -0.00001 0.00002 2.20886 R16 2.04354 0.00002 -0.00022 0.00020 -0.00001 2.04353 R17 2.04125 0.00001 -0.00020 0.00015 -0.00005 2.04120 R18 2.93079 0.00001 -0.00023 0.00024 0.00001 2.93080 R19 2.05662 -0.00000 -0.00016 0.00009 -0.00007 2.05654 R20 2.06503 0.00001 -0.00020 0.00014 -0.00006 2.06497 R21 2.94902 0.00000 -0.00015 -0.00011 -0.00025 2.94876 R22 2.79118 -0.00002 0.00007 -0.00008 -0.00001 2.79117 R23 2.63835 -0.00001 -0.00011 0.00007 -0.00004 2.63831 R24 2.63505 0.00004 0.00026 -0.00012 0.00015 2.63520 R25 2.62339 -0.00000 0.00005 -0.00003 0.00002 2.62341 R26 2.04693 0.00001 -0.00013 0.00012 -0.00001 2.04691 R27 2.63855 -0.00003 0.00028 -0.00030 -0.00002 2.63853 R28 2.60821 0.00003 -0.00016 0.00029 0.00013 2.60835 R29 2.05819 0.00001 -0.00016 0.00013 -0.00002 2.05817 R30 2.58757 0.00003 -0.00031 0.00029 -0.00002 2.58755 R31 2.60789 0.00001 0.00004 -0.00007 -0.00003 2.60786 R32 2.05033 0.00000 -0.00013 0.00011 -0.00003 2.05030 R33 2.65144 0.00001 -0.00019 0.00022 0.00003 2.65146 R34 2.04393 0.00001 -0.00017 0.00013 -0.00004 2.04388 R35 2.76908 -0.00002 0.00011 -0.00014 -0.00003 2.76905 R36 2.65093 -0.00001 0.00005 -0.00005 0.00000 2.65093 R37 2.65215 -0.00002 0.00009 -0.00013 -0.00004 2.65211 R38 2.61652 0.00002 -0.00004 0.00011 0.00007 2.61659 R39 2.05038 0.00001 -0.00019 0.00014 -0.00005 2.05033 R40 2.65209 -0.00001 0.00007 -0.00008 -0.00001 2.65208 R41 2.04910 0.00000 -0.00017 0.00011 -0.00006 2.04904 R42 2.65337 -0.00000 0.00007 -0.00004 0.00003 2.65340 R43 2.69212 0.00001 -0.00016 0.00013 -0.00003 2.69209 R44 2.61500 0.00002 -0.00009 0.00012 0.00003 2.61503 R45 2.04960 0.00000 -0.00015 0.00009 -0.00006 2.04954 R46 2.04919 0.00001 -0.00016 0.00013 -0.00002 2.04917 A1 1.54883 0.00000 -0.00002 0.00004 0.00002 1.54885 A2 1.89619 -0.00001 0.00015 -0.00014 0.00001 1.89620 A3 1.78262 0.00004 -0.00040 0.00046 0.00006 1.78268 A4 1.77492 0.00007 -0.00053 0.00070 0.00017 1.77509 A5 1.91585 -0.00003 0.00024 -0.00035 -0.00011 1.91574 A6 2.10568 0.00004 -0.00030 0.00043 0.00013 2.10581 A7 2.25393 -0.00001 0.00004 -0.00006 -0.00002 2.25391 A8 1.95280 -0.00001 0.00002 -0.00006 -0.00004 1.95276 A9 2.02173 -0.00007 0.00059 -0.00075 -0.00016 2.02156 A10 2.14698 0.00003 -0.00025 0.00031 0.00006 2.14704 A11 2.11442 0.00004 -0.00033 0.00044 0.00011 2.11453 A12 1.92953 -0.00001 0.00010 -0.00006 0.00004 1.92957 A13 2.21862 0.00002 0.00003 0.00012 0.00015 2.21877 A14 2.13503 -0.00001 -0.00012 -0.00006 -0.00018 2.13484 A15 1.94364 0.00002 -0.00031 0.00032 0.00001 1.94365 A16 1.88175 -0.00001 0.00010 -0.00018 -0.00009 1.88166 A17 1.91149 -0.00000 0.00024 -0.00010 0.00013 1.91162 A18 1.92812 0.00000 0.00018 -0.00007 0.00011 1.92823 A19 1.88663 -0.00000 -0.00008 0.00005 -0.00003 1.88660 A20 1.91222 -0.00000 -0.00012 -0.00002 -0.00014 1.91208 A21 1.81919 -0.00000 -0.00024 0.00017 -0.00007 1.81912 A22 1.94321 -0.00002 0.00022 -0.00032 -0.00010 1.94311 A23 1.95897 0.00000 -0.00023 -0.00011 -0.00034 1.95863 A24 1.89895 0.00002 0.00020 0.00018 0.00037 1.89933 A25 1.93121 -0.00001 0.00022 -0.00013 0.00009 1.93129 A26 1.91012 0.00001 -0.00015 0.00021 0.00006 1.91018 A27 2.08994 -0.00006 0.00036 -0.00029 0.00007 2.09000 A28 2.12172 0.00008 -0.00030 0.00046 0.00016 2.12188 A29 2.06520 -0.00002 -0.00010 -0.00011 -0.00020 2.06500 A30 2.07746 0.00002 0.00021 -0.00009 0.00011 2.07758 A31 2.12483 -0.00001 -0.00010 0.00008 -0.00002 2.12481 A32 2.07953 -0.00001 -0.00009 0.00002 -0.00007 2.07945 A33 2.06661 -0.00000 -0.00003 -0.00000 -0.00003 2.06658 A34 2.08692 0.00000 0.00019 -0.00011 0.00008 2.08700 A35 2.12903 -0.00000 -0.00018 0.00012 -0.00006 2.12897 A36 2.06283 0.00001 -0.00018 0.00031 0.00013 2.06296 A37 2.07021 -0.00001 -0.00002 -0.00017 -0.00020 2.07001 A38 2.14948 -0.00000 0.00020 -0.00014 0.00006 2.14954 A39 2.09985 -0.00002 0.00039 -0.00065 -0.00026 2.09959 A40 2.05455 0.00003 -0.00001 -0.00009 -0.00010 2.05445 A41 2.09689 -0.00004 0.00017 -0.00032 -0.00015 2.09674 A42 2.13007 0.00000 -0.00019 0.00045 0.00026 2.13033 A43 2.23312 -0.00001 0.00018 -0.00025 -0.00007 2.23305 A44 2.04277 0.00001 -0.00009 0.00010 0.00001 2.04278 A45 2.00705 -0.00000 -0.00009 0.00014 0.00005 2.00710 A46 1.96744 0.00001 -0.00006 0.00007 0.00000 1.96744 A47 2.18608 -0.00001 0.00008 -0.00014 -0.00006 2.18602 A48 2.12820 0.00001 -0.00001 0.00009 0.00008 2.12828 A49 1.95265 0.00001 0.00003 0.00003 0.00005 1.95270 A50 2.09810 -0.00000 0.00008 -0.00003 0.00005 2.09815 A51 2.23241 -0.00000 -0.00011 0.00000 -0.00011 2.23230 A52 2.00289 -0.00001 0.00003 -0.00008 -0.00004 2.00284 A53 2.09893 0.00001 0.00011 0.00003 0.00014 2.09907 A54 2.18135 0.00000 -0.00015 0.00005 -0.00010 2.18125 A55 2.11994 -0.00001 -0.00011 0.00003 -0.00008 2.11986 A56 2.08565 0.00000 0.00007 -0.00005 0.00001 2.08567 A57 2.07758 0.00001 0.00004 0.00003 0.00007 2.07765 A58 2.10713 -0.00001 -0.00001 -0.00003 -0.00004 2.10709 A59 2.10382 0.00000 0.00001 -0.00000 0.00000 2.10382 A60 2.07223 0.00001 -0.00000 0.00004 0.00004 2.07227 A61 2.09046 -0.00000 -0.00007 0.00004 -0.00003 2.09043 A62 2.10075 -0.00000 -0.00001 0.00001 -0.00000 2.10075 A63 2.09198 0.00000 0.00009 -0.00005 0.00003 2.09201 A64 2.09350 0.00000 0.00011 -0.00005 0.00006 2.09356 A65 2.09401 -0.00000 -0.00009 0.00004 -0.00005 2.09396 A66 2.09568 -0.00000 -0.00002 0.00001 -0.00001 2.09567 A67 2.09031 -0.00000 -0.00007 0.00002 -0.00005 2.09026 A68 2.09113 0.00000 0.00009 -0.00005 0.00004 2.09116 A69 2.10175 0.00000 -0.00002 0.00003 0.00001 2.10176 A70 2.10739 -0.00000 0.00000 -0.00001 -0.00001 2.10738 A71 2.07628 0.00001 0.00000 0.00004 0.00004 2.07632 A72 2.09951 -0.00001 -0.00000 -0.00003 -0.00003 2.09948 A73 3.14170 -0.00000 -0.00012 0.00001 -0.00011 3.14159 A74 3.14189 -0.00001 0.00011 -0.00048 -0.00037 3.14152 D1 -0.01411 -0.00002 -0.00005 -0.00055 -0.00060 -0.01471 D2 3.06994 -0.00001 -0.00001 -0.00024 -0.00025 3.06969 D3 0.00489 0.00003 -0.00017 0.00074 0.00057 0.00546 D4 3.13824 0.00000 -0.00032 -0.00003 -0.00034 3.13790 D5 -2.98268 -0.00001 0.00177 -0.00066 0.00111 -2.98157 D6 -0.93833 0.00000 0.00197 -0.00051 0.00146 -0.93687 D7 1.20982 0.00000 0.00177 -0.00055 0.00122 1.21104 D8 0.00347 -0.00002 0.00010 -0.00045 -0.00035 0.00312 D9 3.13440 -0.00000 0.00020 -0.00016 0.00005 3.13445 D10 -0.01180 0.00001 -0.00003 0.00017 0.00014 -0.01166 D11 3.13368 0.00001 0.00012 0.00009 0.00021 3.13388 D12 -0.01304 -0.00001 0.00010 -0.00038 -0.00028 -0.01332 D13 -3.03313 -0.00001 0.00028 -0.00053 -0.00025 -3.03338 D14 0.00593 0.00002 -0.00012 0.00052 0.00040 0.00633 D15 -3.12522 0.00000 -0.00023 0.00024 0.00001 -3.12521 D16 0.01653 0.00000 -0.00004 0.00013 0.00009 0.01662 D17 -3.12873 0.00000 -0.00018 0.00021 0.00003 -3.12870 D18 3.02327 0.00000 -0.00027 0.00034 0.00007 3.02334 D19 -0.12199 0.00000 -0.00041 0.00041 0.00001 -0.12198 D20 1.72673 -0.00000 -0.00013 0.00010 -0.00003 1.72670 D21 -0.39115 -0.00001 -0.00022 0.00011 -0.00011 -0.39126 D22 -2.47067 0.00000 -0.00027 0.00030 0.00003 -2.47064 D23 -1.26727 0.00000 0.00008 -0.00007 0.00001 -1.26726 D24 2.89804 -0.00000 -0.00001 -0.00006 -0.00007 2.89797 D25 0.81852 0.00001 -0.00006 0.00013 0.00007 0.81858 D26 0.01961 0.00002 0.00028 0.00019 0.00046 0.02007 D27 -3.06661 0.00001 0.00023 -0.00010 0.00013 -3.06649 D28 -0.01618 0.00000 -0.00042 0.00040 -0.00002 -0.01620 D29 3.13106 -0.00000 -0.00018 0.00017 -0.00000 3.13106 D30 1.18754 -0.00000 0.00037 0.00006 0.00043 1.18797 D31 -0.88722 0.00002 0.00014 0.00026 0.00040 -0.88682 D32 -2.98631 -0.00001 0.00007 -0.00004 0.00003 -2.98628 D33 -3.00504 -0.00000 0.00040 -0.00000 0.00040 -3.00463 D34 1.20339 0.00002 0.00018 0.00019 0.00037 1.20376 D35 -0.89570 -0.00001 0.00011 -0.00010 0.00000 -0.89570 D36 -0.91295 -0.00001 0.00031 -0.00003 0.00028 -0.91268 D37 -2.98771 0.00001 0.00009 0.00016 0.00025 -2.98746 D38 1.19638 -0.00001 0.00001 -0.00014 -0.00012 1.19626 D39 -0.08402 0.00000 0.00018 -0.00009 0.00009 -0.08393 D40 -3.10291 -0.00000 0.00055 -0.00069 -0.00014 -3.10305 D41 1.91123 -0.00000 0.00013 0.00004 0.00017 1.91140 D42 -1.10767 -0.00001 0.00050 -0.00055 -0.00006 -1.10773 D43 -2.25988 0.00001 0.00043 0.00012 0.00055 -2.25933 D44 1.00441 0.00000 0.00080 -0.00047 0.00032 1.00473 D45 0.20882 0.00000 0.00000 -0.00033 -0.00033 0.20849 D46 -2.95806 -0.00000 -0.00010 -0.00044 -0.00054 -2.95860 D47 -1.81530 0.00001 0.00030 -0.00039 -0.00009 -1.81539 D48 1.30100 0.00001 0.00020 -0.00050 -0.00030 1.30071 D49 2.37548 -0.00002 0.00002 -0.00066 -0.00065 2.37483 D50 -0.79140 -0.00002 -0.00009 -0.00077 -0.00086 -0.79226 D51 -3.04045 -0.00001 -0.00023 -0.00009 -0.00032 -3.04077 D52 0.04455 -0.00000 0.00006 0.00001 0.00006 0.04461 D53 -0.01760 0.00000 -0.00060 0.00053 -0.00007 -0.01767 D54 3.06740 0.00001 -0.00032 0.00062 0.00031 3.06770 D55 -0.01069 -0.00001 0.00083 -0.00057 0.00026 -0.01044 D56 3.06872 0.00000 0.00040 0.00011 0.00051 3.06923 D57 -3.03127 -0.00001 0.00116 -0.00115 0.00001 -3.03126 D58 0.04814 -0.00000 0.00074 -0.00047 0.00027 0.04841 D59 -3.13956 -0.00001 0.00051 -0.00053 -0.00003 -3.13959 D60 -0.03627 -0.00000 -0.00007 -0.00009 -0.00016 -0.03643 D61 0.05714 -0.00001 0.00023 -0.00063 -0.00040 0.05674 D62 -3.12275 -0.00001 -0.00035 -0.00018 -0.00053 -3.12328 D63 -3.12023 0.00000 0.00004 0.00004 0.00008 -3.12015 D64 0.05933 0.00001 0.00014 0.00016 0.00030 0.05962 D65 0.06010 -0.00000 0.00062 -0.00041 0.00021 0.06031 D66 -3.04353 0.00000 0.00073 -0.00030 0.00043 -3.04310 D67 -0.02945 0.00000 -0.00050 0.00048 -0.00003 -0.02948 D68 3.07233 0.00000 -0.00062 0.00036 -0.00026 3.07207 D69 3.05366 0.00001 -0.00061 0.00066 0.00004 3.05370 D70 -0.02428 -0.00000 -0.00018 -0.00004 -0.00022 -0.02450 D71 0.03453 -0.00001 -0.00034 -0.00034 -0.00068 0.03385 D72 3.11357 -0.00000 -0.00029 -0.00001 -0.00030 3.11327 D73 -3.08221 -0.00001 -0.00024 -0.00023 -0.00047 -3.08269 D74 -0.00317 0.00000 -0.00019 0.00010 -0.00009 -0.00326 D75 0.00521 -0.00002 0.00038 -0.00083 -0.00045 0.00476 D76 3.14085 -0.00002 0.00012 -0.00059 -0.00047 3.14038 D77 -3.12735 0.00000 0.00054 0.00001 0.00055 -3.12681 D78 0.00828 0.00001 0.00028 0.00025 0.00053 0.00881 D79 -3.09457 0.00003 0.00373 0.00100 0.00473 -3.08984 D80 0.04424 0.00002 0.00359 0.00099 0.00458 0.04882 D81 0.05328 0.00002 0.00400 0.00075 0.00475 0.05803 D82 -3.09109 0.00002 0.00386 0.00075 0.00460 -3.08649 D83 3.14036 -0.00000 -0.00005 -0.00001 -0.00006 3.14030 D84 0.00375 0.00000 0.00026 0.00004 0.00030 0.00405 D85 0.00153 0.00000 0.00009 -0.00000 0.00009 0.00162 D86 -3.13507 0.00000 0.00041 0.00004 0.00045 -3.13462 D87 -3.14049 0.00000 0.00004 -0.00000 0.00004 -3.14045 D88 0.00142 0.00000 0.00007 0.00003 0.00010 0.00152 D89 -0.00161 -0.00000 -0.00010 -0.00000 -0.00010 -0.00171 D90 3.14030 -0.00000 -0.00007 0.00003 -0.00004 3.14026 D91 -0.00058 -0.00000 -0.00004 -0.00000 -0.00004 -0.00062 D92 -3.14036 0.00000 0.00005 0.00003 0.00008 -3.14028 D93 3.13612 -0.00000 -0.00034 -0.00005 -0.00039 3.13572 D94 -0.00367 -0.00000 -0.00026 -0.00002 -0.00027 -0.00394 D95 -0.00033 0.00000 -0.00001 0.00002 0.00001 -0.00032 D96 -3.14066 0.00000 0.00005 0.00003 0.00008 -3.14057 D97 3.13946 -0.00000 -0.00010 -0.00001 -0.00011 3.13935 D98 -0.00086 0.00000 -0.00004 0.00000 -0.00003 -0.00090 D99 0.00026 -0.00000 0.00001 -0.00003 -0.00002 0.00024 D100 -3.14122 -0.00000 -0.00002 -0.00005 -0.00007 -3.14129 D101 3.14058 -0.00000 -0.00006 -0.00004 -0.00010 3.14048 D102 -0.00089 -0.00000 -0.00008 -0.00006 -0.00015 -0.00104 D103 0.00072 0.00000 0.00005 0.00002 0.00007 0.00079 D104 -3.14119 0.00000 0.00002 -0.00001 0.00001 -3.14118 D105 -3.14099 0.00000 0.00008 0.00004 0.00012 -3.14087 D106 0.00029 0.00000 0.00005 0.00001 0.00006 0.00034 Item Value Threshold Converged? Maximum Force 0.000089 0.000002 NO RMS Force 0.000017 0.000001 NO Maximum Displacement 0.015479 0.000006 NO RMS Displacement 0.002595 0.000004 NO Predicted change in Energy=-3.599133D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.177260 5.357691 7.775176 2 9 0 0.038436 7.365484 1.071374 3 9 0 2.828125 10.167805 4.824063 4 8 0 2.570372 5.935750 5.052903 5 1 0 1.620979 5.752167 5.047994 6 7 0 4.946989 6.169406 1.651987 7 7 0 4.798955 8.215921 2.635916 8 7 0 4.641740 7.223433 3.555095 9 7 0 1.772817 7.738408 8.786553 10 7 0 0.082448 9.097099 16.079515 11 6 0 4.982047 7.523417 1.521232 12 6 0 4.721248 6.020760 2.946548 13 6 0 4.279910 7.532840 4.917391 14 6 0 2.760387 7.335547 5.157077 15 6 0 1.972362 8.099468 4.047866 16 6 0 1.290910 7.381742 3.063145 17 6 0 0.696483 8.072373 2.015805 18 6 0 0.722802 9.466306 1.939836 19 6 0 1.425103 10.158980 2.905311 20 6 0 2.045012 9.486574 3.924374 21 6 0 2.370418 7.855004 6.483607 22 6 0 2.086917 7.135766 7.626752 23 6 0 1.807534 5.513114 9.415936 24 6 0 1.626546 6.854255 9.786420 25 6 0 1.295755 7.315183 11.137448 26 6 0 1.197492 6.419846 12.212898 27 6 0 0.885450 6.872198 13.483815 28 6 0 0.665218 8.240984 13.701797 29 6 0 0.762238 9.145684 12.632380 30 6 0 1.074825 8.682048 11.366569 31 6 0 0.345138 8.711254 15.007884 32 1 0 5.156901 8.019830 0.576564 33 1 0 4.612348 5.091841 3.486905 34 1 0 1.257697 6.299079 3.067292 35 1 0 0.160583 9.955928 1.145861 36 1 0 2.316683 8.932908 6.594960 37 1 0 1.727808 4.634430 10.041529 38 1 0 1.369811 5.358950 12.064564 39 1 0 0.812208 6.175094 14.311099 40 1 0 0.591879 10.203046 12.803410 41 1 0 1.152330 9.373211 10.534611 42 1 0 4.565104 8.565020 5.111334 43 1 0 4.819731 6.870154 5.598204 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.317565 0.000000 3 F 5.680659 5.451426 0.000000 4 O 2.810598 4.930255 4.246068 0.000000 5 H 2.811153 4.573920 4.583143 0.966992 0.000000 6 N 6.769321 5.085431 5.526195 4.155614 4.771717 7 N 6.438537 5.082674 3.532988 4.000948 4.689108 8 N 5.231036 5.232539 3.683586 2.862189 3.676734 9 N 2.618066 7.916511 4.766233 4.222063 4.236158 10 N 9.345237 15.107770 11.634877 11.737550 11.629708 11 C 7.188116 4.966548 4.747721 4.561749 5.183835 12 C 5.497925 5.220468 4.930209 3.011682 3.754982 13 C 4.161652 5.727998 3.009888 2.343412 3.202775 14 C 3.332625 4.909469 2.852573 1.416471 1.953777 15 C 4.631647 3.624681 2.369141 2.459551 2.575567 16 C 5.204385 2.352894 3.636758 2.772553 2.589224 17 C 6.537014 1.350803 4.101346 4.159397 3.928386 18 C 7.283362 2.374035 3.639127 5.056632 4.925667 19 C 6.879948 3.617982 2.377005 4.874368 4.904024 20 C 5.647463 4.082276 1.373602 3.762703 3.922770 21 C 2.818161 5.913548 2.883163 2.402173 2.654161 22 C 1.786544 6.871829 4.194963 2.880706 2.963349 23 C 1.689067 8.728843 6.617632 4.449337 4.378455 24 C 2.566729 8.873302 6.086739 4.913314 4.864907 25 C 3.989198 10.144419 7.095382 6.367824 6.295256 26 C 4.667066 11.241495 8.443995 7.306482 7.208398 27 C 6.045748 12.451083 9.467118 8.648478 8.541578 28 C 6.761989 12.676236 9.338360 9.151343 9.055164 29 C 6.320096 11.719636 8.141403 8.427425 8.353221 30 C 5.016455 10.430652 6.934402 7.045651 6.986193 31 C 8.180167 14.004695 10.582862 10.571506 10.468208 32 H 8.233180 5.183791 5.298890 5.574148 6.135040 33 H 4.938582 5.650214 5.544082 2.708172 3.438214 34 H 4.888351 2.570507 4.529848 2.407857 2.086688 35 H 8.316164 2.594392 4.548609 6.101958 5.918699 36 H 3.767562 6.177155 2.218698 3.380127 3.604750 37 H 2.421048 9.527661 7.684458 5.223958 5.118217 38 H 4.364726 11.253843 8.813434 7.137047 7.032067 39 H 6.726798 13.315633 10.488542 9.426698 9.307959 40 H 7.160589 12.082993 8.286858 9.066125 9.000881 41 H 4.978892 9.737792 6.004167 6.623904 6.590490 42 H 4.804665 6.184730 2.380870 3.300823 4.072349 43 H 3.742914 6.602903 3.929413 2.496013 3.432877 6 7 8 9 10 6 N 0.000000 7 N 2.275578 0.000000 8 N 2.196809 1.361851 0.000000 9 N 7.964870 6.871380 5.988662 0.000000 10 N 15.504473 14.274181 13.459527 7.608592 0.000000 11 C 1.360761 1.324993 2.083842 7.945456 15.441053 12 C 1.322475 2.218392 1.350213 6.763817 14.263841 13 C 3.600945 2.437444 1.443088 4.614997 12.027411 14 C 4.292641 3.359623 2.473541 3.782947 11.383060 15 C 4.279460 3.161770 2.852339 4.756610 12.219967 16 C 4.102199 3.631082 3.390448 5.754723 13.184411 17 C 4.671236 4.151556 4.319163 6.863895 14.114356 18 C 5.366205 4.320071 4.795583 7.139026 14.158986 19 C 5.467284 3.902681 4.402999 6.369386 13.284952 20 C 4.958711 3.295282 3.464271 5.174067 12.318718 21 C 5.729268 4.564294 3.759518 2.382075 9.942789 22 C 6.694152 5.781896 4.807619 1.344238 8.905836 23 C 8.400345 7.888120 6.731076 2.312847 7.760422 24 C 8.812682 7.940279 6.932324 1.342704 6.856940 25 C 10.228307 9.239036 8.288312 2.435860 5.391786 26 C 11.209562 10.388215 9.352334 3.716106 4.833397 27 C 12.529252 11.610255 10.621326 4.858190 3.511788 28 C 12.954648 11.812795 10.945488 5.063495 2.593472 29 C 12.121856 10.820759 10.056972 4.218066 3.513860 30 C 10.755469 9.503195 8.710314 2.834455 4.834142 31 C 14.353327 13.158549 12.322369 6.456752 1.168878 32 H 2.150504 2.099407 3.125905 8.884545 16.347846 33 H 2.154078 3.243283 2.132885 6.569134 13.969105 34 H 3.953578 4.049800 3.541770 5.920048 13.361440 35 H 6.124017 5.173237 5.775094 8.117689 14.958533 36 H 6.244072 4.727554 4.191536 2.554545 9.745540 37 H 9.116122 8.780782 7.567547 3.348383 7.686345 38 H 11.039692 10.431717 9.305530 4.070576 5.634792 39 H 13.317265 12.504760 11.465425 5.821283 3.492557 40 H 12.632951 11.181506 10.526671 4.858415 3.495068 41 H 10.176679 8.776478 8.093897 2.472507 5.653923 42 H 4.225148 2.510826 2.056115 4.689071 11.860788 43 H 4.009971 3.253716 2.081053 4.494788 11.715759 11 12 13 14 15 11 C 0.000000 12 C 2.087467 0.000000 13 C 3.467993 2.522972 0.000000 14 C 4.265025 3.234205 1.550911 0.000000 15 C 3.971639 3.618052 2.530201 1.560419 0.000000 16 C 4.002756 3.692301 3.520679 2.558525 1.396131 17 C 4.348794 4.612389 4.642332 3.830171 2.399558 18 C 4.700129 5.373344 5.025648 4.363775 2.805965 19 C 4.638287 5.290665 4.369782 3.850351 2.417956 20 C 4.272616 4.486675 3.130164 2.580356 1.394487 21 C 5.617448 4.626191 2.490579 1.477022 2.480130 22 C 6.768266 5.485185 3.508208 2.567639 3.708135 23 C 8.743294 7.113397 5.516235 4.729384 5.960920 24 C 8.945418 7.553526 5.586436 4.790413 5.882274 25 C 10.300666 8.972200 6.902294 6.157142 7.164850 26 C 11.395282 9.921763 7.997780 7.284625 8.371935 27 C 12.661342 11.245990 9.238097 8.547786 9.577301 28 C 12.942800 11.707099 9.525401 8.844308 9.743050 29 C 11.995671 10.920359 8.631126 7.946656 8.732287 30 C 10.655490 9.553827 7.292815 6.573582 7.396512 31 C 14.310892 13.109726 10.894454 10.235447 11.097032 32 H 1.081387 3.130958 4.455227 5.214654 4.711429 33 H 3.148509 1.080155 2.848733 3.354616 4.041042 34 H 4.214272 3.476813 3.752174 2.774806 2.171099 35 H 5.413365 6.287105 6.088074 5.451168 3.892380 36 H 5.901995 5.251043 2.937463 2.194526 2.702012 37 H 9.567224 7.824408 6.416448 5.676277 6.927502 38 H 11.353194 9.736958 8.017267 7.318061 8.493583 39 H 13.519846 12.019045 10.104959 9.430704 10.506337 40 H 12.399255 11.476103 9.106090 8.449342 9.109902 41 H 9.966416 9.030770 6.687442 5.971247 6.661286 42 H 3.761331 3.344240 1.088276 2.184193 2.840777 43 H 4.132166 2.786118 1.092734 2.156868 3.467315 16 17 18 19 20 16 C 0.000000 17 C 1.388250 0.000000 18 C 2.435155 1.396250 0.000000 19 C 2.784954 2.382443 1.380277 0.000000 20 C 2.395976 2.731507 2.384751 1.369271 0.000000 21 C 3.617855 4.776041 5.094781 4.359602 3.052473 22 C 4.639034 5.856046 6.295494 5.645337 4.385848 23 C 6.642034 7.908615 8.526221 8.007406 6.782481 24 C 6.752283 7.920309 8.319162 7.636193 6.439551 25 C 8.074579 9.172614 9.463175 8.710453 7.569991 26 C 9.200649 10.342271 10.725766 10.033150 8.878218 27 C 10.440995 11.532189 11.832975 11.090487 9.978099 28 C 10.691618 11.687250 11.825754 10.991826 9.952554 29 C 9.744805 10.670894 10.697422 9.802144 8.808580 30 C 8.407398 9.378254 9.465848 8.596331 7.548166 31 C 12.055657 13.012522 13.095289 12.236605 11.239879 32 H 4.640703 4.687163 4.859221 4.891353 4.800314 33 H 4.056497 5.136313 6.054580 6.014372 5.108451 34 H 1.083180 2.136623 3.404203 3.866923 3.393314 35 H 3.402947 2.142841 1.089136 2.176214 3.389911 36 H 3.991496 4.932974 4.949258 3.988944 2.740873 37 H 7.512419 8.791777 9.486543 9.029833 7.814315 38 H 9.226237 10.430417 10.945278 10.340950 9.151824 39 H 11.322616 12.441356 12.801884 12.097065 10.971316 40 H 10.164701 10.996505 10.889314 9.933205 9.025642 41 H 7.733560 8.629602 8.606004 7.674506 6.671204 42 H 4.039254 4.979079 5.063003 4.155340 2.934110 43 H 4.375023 5.592861 6.075236 5.439811 4.164905 21 22 23 24 25 21 C 0.000000 22 C 1.380020 0.000000 23 C 3.794712 2.431508 0.000000 24 C 3.530357 2.226063 1.403095 0.000000 25 C 4.806718 3.603209 2.544204 1.465317 0.000000 26 C 6.021645 4.726135 3.002884 2.502118 1.402810 27 C 7.223153 5.984829 4.386911 3.770977 2.422813 28 C 7.426907 6.336316 5.207184 4.263489 2.798315 29 C 6.485329 5.554354 4.963236 3.754618 2.422848 30 C 5.119168 4.171517 3.792621 2.478325 1.403434 31 C 8.803307 7.745777 6.605799 5.688069 4.222909 32 H 6.533361 7.740253 9.779385 9.931939 11.266643 33 H 4.652047 5.262486 6.572508 7.190620 8.629823 34 H 3.915388 4.709175 6.420697 6.752108 8.133962 35 H 6.147259 7.325710 9.531274 9.296703 10.396825 36 H 1.084972 2.084972 4.462301 3.870724 4.928846 37 H 4.841885 3.495252 1.081577 2.236729 2.928164 38 H 6.195045 4.833786 2.688977 2.737113 2.166074 39 H 8.155964 6.872283 5.038999 4.647271 3.406711 40 H 6.972546 6.200091 5.911705 4.624625 3.407436 41 H 4.494365 3.786193 4.071986 2.670170 2.149293 42 H 2.684009 3.809397 5.953816 5.780854 6.968844 43 H 2.784422 3.413770 5.048759 5.266673 6.580249 26 27 28 29 30 26 C 0.000000 27 C 1.384638 0.000000 28 C 2.411779 1.403422 0.000000 29 C 2.792061 2.430815 1.404118 0.000000 30 C 2.418446 2.791800 2.411556 1.383815 0.000000 31 C 3.713355 2.448847 1.424594 2.450657 3.713821 32 H 12.395206 13.644027 13.874288 12.881122 11.555349 33 H 9.464026 10.816545 11.394777 10.718988 9.353757 34 H 9.146602 10.438917 10.826575 9.991974 8.636550 35 H 11.664406 12.738129 12.682556 11.530768 10.340285 36 H 6.255342 7.331526 7.328931 6.237949 4.936942 37 H 2.860732 4.191241 5.247274 5.291148 4.308751 38 H 1.084987 2.130445 3.388672 3.876972 3.408400 39 H 2.147276 1.084305 2.158878 3.412477 3.876086 40 H 3.876606 3.412284 2.159205 1.084568 2.147366 41 H 3.397212 3.876093 3.398571 2.145827 1.084374 42 H 8.147073 9.300749 9.439818 8.447786 7.164057 43 H 7.554970 8.812572 9.209092 8.433322 7.112054 31 32 33 34 35 31 C 0.000000 32 H 15.228070 0.000000 33 H 12.807895 4.164102 0.000000 34 H 12.215936 4.936446 3.589873 0.000000 35 H 13.919014 5.388484 6.997002 4.274119 0.000000 36 H 8.643691 6.717264 5.448292 4.528019 5.948783 37 H 6.572439 10.620978 7.175855 7.185544 10.483675 38 H 4.577229 12.385333 9.173965 9.046951 11.908506 39 H 2.671286 14.522977 11.522920 11.253313 13.712871 40 H 2.673206 13.232596 11.361595 10.510769 11.668142 41 H 4.593465 10.818083 8.942707 8.076029 9.458951 42 H 10.759702 4.605604 3.834576 4.500171 6.087644 43 H 10.580818 5.162587 2.768210 4.406783 7.145140 36 37 38 39 40 36 H 0.000000 37 H 5.540986 0.000000 38 H 6.601993 2.178477 0.000000 39 H 8.331134 4.630465 2.454370 0.000000 40 H 6.567575 6.318845 4.961485 4.306514 0.000000 41 H 4.131638 4.798995 4.301435 4.960393 2.479956 42 H 2.718802 6.914232 8.296758 10.219181 8.811224 43 H 3.393188 5.856756 7.483282 9.615503 8.994326 41 42 43 41 H 0.000000 42 H 6.458493 0.000000 43 H 6.639521 1.781698 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): 0.3449677 0.0570247 0.0542980 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2809.4461839167 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-17377.chk" B after Tr= -0.004476 0.002210 -0.001090 Rot= 1.000000 -0.000033 0.000007 0.000158 Ang= -0.02 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37065675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1502. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 1963 725. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1502. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2323 1571. Error on total polarization charges = 0.00972 SCF Done: E(RM06L) = -1754.61736546 A.U. after 11 cycles NFock= 11 Conv=0.29D-08 -V/T= 2.0065 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000005638 0.000003187 0.000004141 2 9 -0.000000076 -0.000003169 -0.000014994 3 9 -0.000031948 -0.000030125 -0.000026612 4 8 0.000069643 0.000036172 -0.000046154 5 1 -0.000052297 -0.000002862 0.000006044 6 7 0.000010753 0.000005126 0.000000210 7 7 0.000009457 0.000006925 0.000007052 8 7 0.000013724 -0.000007589 -0.000038543 9 7 0.000009789 0.000010436 0.000014073 10 7 0.000010285 -0.000001582 -0.000019589 11 6 -0.000022392 -0.000013137 0.000028514 12 6 -0.000001500 0.000012982 0.000021658 13 6 -0.000046458 0.000003418 -0.000007361 14 6 -0.000019472 -0.000078090 0.000044738 15 6 0.000009359 0.000060888 -0.000033477 16 6 -0.000003462 -0.000008414 -0.000003489 17 6 0.000006653 0.000033965 0.000034430 18 6 0.000006903 -0.000040768 0.000007884 19 6 -0.000023000 0.000004948 -0.000047092 20 6 0.000065157 -0.000009133 0.000088268 21 6 0.000027173 0.000007778 -0.000023141 22 6 -0.000020738 -0.000022175 0.000019297 23 6 -0.000011468 0.000008884 -0.000014718 24 6 0.000004301 0.000011659 0.000009977 25 6 -0.000001471 0.000009658 -0.000011737 26 6 -0.000001830 0.000030543 0.000004595 27 6 -0.000000871 0.000027757 -0.000032163 28 6 0.000010243 0.000003320 -0.000024296 29 6 0.000003351 -0.000029885 0.000009774 30 6 -0.000010368 -0.000026244 -0.000000804 31 6 -0.000028007 0.000013345 0.000039955 32 1 0.000007871 0.000005244 -0.000015941 33 1 -0.000004914 -0.000032378 0.000009834 34 1 -0.000001274 -0.000019823 -0.000009069 35 1 -0.000001353 0.000017267 -0.000016126 36 1 0.000001613 0.000023669 0.000008212 37 1 -0.000006201 -0.000015882 0.000015952 38 1 0.000004933 -0.000028826 -0.000008218 39 1 -0.000004362 -0.000012668 0.000018813 40 1 -0.000005650 0.000024246 0.000004889 41 1 0.000001126 0.000016025 -0.000014217 42 1 0.000001845 0.000029458 0.000007983 43 1 0.000019293 -0.000024152 0.000001450 ------------------------------------------------------------------- Cartesian Forces: Max 0.000088268 RMS 0.000023851 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000052420 RMS 0.000013331 Search for a local minimum. Step number 11 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 DE= -3.54D-07 DEPred=-3.60D-07 R= 9.85D-01 Trust test= 9.85D-01 RLast= 1.01D-02 DXMaxT set to 3.81D-01 ITU= 0 0 1 1 1 0 1 0 -1 1 0 Eigenvalues --- 0.00247 0.00576 0.00972 0.01106 0.01187 Eigenvalues --- 0.01358 0.01529 0.01565 0.01681 0.01773 Eigenvalues --- 0.01800 0.01809 0.01827 0.02003 0.02044 Eigenvalues --- 0.02049 0.02121 0.02126 0.02132 0.02158 Eigenvalues --- 0.02170 0.02172 0.02184 0.02202 0.02207 Eigenvalues --- 0.02213 0.02237 0.02281 0.02303 0.02314 Eigenvalues --- 0.02365 0.02446 0.02478 0.02482 0.03662 Eigenvalues --- 0.04403 0.05209 0.05501 0.07039 0.07225 Eigenvalues --- 0.08218 0.08566 0.09296 0.12585 0.13735 Eigenvalues --- 0.15801 0.15915 0.15995 0.15999 0.16001 Eigenvalues --- 0.16002 0.16004 0.16008 0.16087 0.16120 Eigenvalues --- 0.16336 0.17467 0.20683 0.22041 0.22330 Eigenvalues --- 0.22702 0.22991 0.23436 0.23620 0.23667 Eigenvalues --- 0.23978 0.24021 0.24798 0.24919 0.24969 Eigenvalues --- 0.25001 0.25174 0.25447 0.25958 0.26097 Eigenvalues --- 0.26424 0.26583 0.28257 0.32716 0.34185 Eigenvalues --- 0.34305 0.34453 0.34836 0.34989 0.35052 Eigenvalues --- 0.35141 0.35169 0.35255 0.35410 0.35466 Eigenvalues --- 0.35602 0.36134 0.36194 0.37290 0.38142 Eigenvalues --- 0.40148 0.41298 0.41448 0.42119 0.42287 Eigenvalues --- 0.43410 0.44122 0.44833 0.45150 0.45737 Eigenvalues --- 0.46020 0.46542 0.46702 0.46961 0.48533 Eigenvalues --- 0.48726 0.49316 0.50921 0.51258 0.52623 Eigenvalues --- 0.53199 0.53799 0.54751 0.55990 0.57449 Eigenvalues --- 0.58747 0.65653 1.22646 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 11 10 9 8 7 6 5 4 RFO step: Lambda=-2.55783429D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.27076 0.04719 -0.19178 -0.06992 -0.03462 RFO-DIIS coefs: -0.01394 -0.00802 0.00033 Iteration 1 RMS(Cart)= 0.00160924 RMS(Int)= 0.00000107 Iteration 2 RMS(Cart)= 0.00000177 RMS(Int)= 0.00000003 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.37608 -0.00000 0.00004 -0.00004 0.00000 3.37608 R2 3.19187 0.00000 -0.00004 -0.00001 -0.00005 3.19182 R3 2.55265 0.00001 -0.00005 0.00005 -0.00000 2.55265 R4 2.59573 -0.00005 0.00003 -0.00006 -0.00003 2.59570 R5 1.82735 0.00005 -0.00007 0.00009 0.00002 1.82737 R6 2.67674 -0.00003 0.00018 -0.00014 0.00004 2.67678 R7 2.57147 0.00000 0.00003 -0.00001 0.00002 2.57149 R8 2.49912 0.00000 -0.00002 0.00003 0.00002 2.49913 R9 2.57353 -0.00001 0.00002 -0.00001 0.00001 2.57354 R10 2.50387 -0.00001 -0.00001 -0.00000 -0.00001 2.50386 R11 2.55153 -0.00001 0.00001 -0.00003 -0.00002 2.55151 R12 2.72704 -0.00000 -0.00002 0.00002 0.00000 2.72704 R13 2.54024 0.00000 -0.00001 0.00001 0.00001 2.54025 R14 2.53734 -0.00002 0.00003 -0.00005 -0.00002 2.53733 R15 2.20886 -0.00002 0.00001 -0.00002 -0.00000 2.20886 R16 2.04353 0.00002 -0.00004 0.00006 0.00002 2.04355 R17 2.04120 0.00003 -0.00005 0.00009 0.00003 2.04123 R18 2.93080 -0.00002 -0.00003 -0.00004 -0.00008 2.93072 R19 2.05654 0.00003 -0.00005 0.00009 0.00004 2.05658 R20 2.06497 0.00002 -0.00005 0.00007 0.00002 2.06498 R21 2.94876 0.00001 -0.00015 0.00008 -0.00008 2.94869 R22 2.79117 0.00001 0.00002 0.00002 0.00004 2.79121 R23 2.63831 0.00002 -0.00004 0.00004 0.00001 2.63831 R24 2.63520 -0.00003 0.00010 -0.00007 0.00002 2.63522 R25 2.62341 -0.00000 0.00002 -0.00002 0.00000 2.62342 R26 2.04691 0.00002 -0.00003 0.00006 0.00003 2.04694 R27 2.63853 -0.00003 0.00006 -0.00008 -0.00002 2.63851 R28 2.60835 -0.00001 0.00000 0.00002 0.00002 2.60837 R29 2.05817 0.00002 -0.00004 0.00006 0.00003 2.05819 R30 2.58755 0.00004 -0.00009 0.00012 0.00003 2.58757 R31 2.60786 0.00002 -0.00002 0.00003 0.00002 2.60788 R32 2.05030 0.00002 -0.00003 0.00006 0.00003 2.05033 R33 2.65146 0.00001 -0.00003 0.00004 0.00001 2.65147 R34 2.04388 0.00002 -0.00005 0.00007 0.00002 2.04390 R35 2.76905 -0.00002 0.00001 -0.00006 -0.00005 2.76900 R36 2.65093 -0.00001 0.00001 -0.00002 -0.00002 2.65091 R37 2.65211 -0.00001 0.00001 -0.00002 -0.00002 2.65209 R38 2.61659 -0.00000 0.00001 -0.00000 0.00001 2.61659 R39 2.05033 0.00003 -0.00005 0.00009 0.00004 2.05037 R40 2.65208 -0.00000 0.00001 -0.00001 -0.00000 2.65208 R41 2.04904 0.00002 -0.00005 0.00007 0.00002 2.04906 R42 2.65340 -0.00001 0.00003 -0.00003 -0.00001 2.65339 R43 2.69209 0.00003 -0.00004 0.00006 0.00002 2.69212 R44 2.61503 0.00001 -0.00001 0.00002 0.00001 2.61505 R45 2.04954 0.00002 -0.00004 0.00006 0.00002 2.04956 R46 2.04917 0.00002 -0.00004 0.00006 0.00002 2.04919 A1 1.54885 -0.00000 -0.00001 -0.00000 -0.00001 1.54884 A2 1.89620 -0.00001 0.00002 -0.00007 -0.00005 1.89615 A3 1.78268 0.00000 -0.00003 0.00005 0.00002 1.78270 A4 1.77509 -0.00001 -0.00001 -0.00001 -0.00001 1.77508 A5 1.91574 0.00002 -0.00002 0.00006 0.00004 1.91578 A6 2.10581 -0.00000 -0.00001 0.00002 0.00000 2.10581 A7 2.25391 -0.00002 0.00003 -0.00008 -0.00005 2.25386 A8 1.95276 -0.00000 -0.00001 -0.00002 -0.00003 1.95273 A9 2.02156 0.00001 0.00002 -0.00003 -0.00001 2.02155 A10 2.14704 -0.00000 -0.00001 0.00001 -0.00000 2.14704 A11 2.11453 -0.00000 -0.00001 0.00002 0.00001 2.11454 A12 1.92957 -0.00002 0.00003 -0.00007 -0.00004 1.92953 A13 2.21877 0.00000 0.00005 -0.00001 0.00004 2.21881 A14 2.13484 0.00002 -0.00009 0.00008 -0.00000 2.13484 A15 1.94365 -0.00001 -0.00004 -0.00002 -0.00005 1.94360 A16 1.88166 0.00001 -0.00001 0.00005 0.00004 1.88170 A17 1.91162 -0.00001 0.00009 -0.00015 -0.00006 1.91156 A18 1.92823 -0.00001 0.00006 -0.00005 0.00001 1.92824 A19 1.88660 0.00001 -0.00004 0.00009 0.00005 1.88664 A20 1.91208 0.00000 -0.00006 0.00007 0.00000 1.91208 A21 1.81912 -0.00000 -0.00006 0.00002 -0.00003 1.81909 A22 1.94311 -0.00001 0.00003 -0.00008 -0.00005 1.94306 A23 1.95863 0.00004 -0.00021 0.00039 0.00018 1.95882 A24 1.89933 -0.00001 0.00019 -0.00023 -0.00004 1.89928 A25 1.93129 -0.00002 0.00010 -0.00016 -0.00006 1.93124 A26 1.91018 -0.00000 -0.00003 0.00003 -0.00000 1.91018 A27 2.09000 -0.00000 0.00013 -0.00010 0.00003 2.09004 A28 2.12188 -0.00002 -0.00004 0.00004 -0.00001 2.12187 A29 2.06500 0.00002 -0.00009 0.00006 -0.00003 2.06497 A30 2.07758 -0.00001 0.00007 -0.00007 0.00001 2.07759 A31 2.12481 0.00001 -0.00002 0.00006 0.00004 2.12485 A32 2.07945 -0.00000 -0.00005 -0.00000 -0.00005 2.07940 A33 2.06658 0.00000 -0.00001 0.00000 -0.00001 2.06657 A34 2.08700 -0.00001 0.00006 -0.00005 0.00001 2.08701 A35 2.12897 0.00001 -0.00005 0.00006 0.00001 2.12897 A36 2.06296 -0.00000 0.00000 0.00002 0.00003 2.06299 A37 2.07001 0.00001 -0.00007 0.00005 -0.00002 2.07000 A38 2.14954 -0.00001 0.00006 -0.00007 -0.00001 2.14953 A39 2.09959 0.00000 0.00000 -0.00005 -0.00005 2.09955 A40 2.05445 0.00000 -0.00006 0.00002 -0.00003 2.05442 A41 2.09674 0.00002 0.00001 -0.00001 -0.00000 2.09674 A42 2.13033 -0.00002 0.00005 -0.00001 0.00004 2.13036 A43 2.23305 0.00005 -0.00003 0.00018 0.00015 2.23321 A44 2.04278 -0.00002 -0.00000 -0.00005 -0.00006 2.04272 A45 2.00710 -0.00003 0.00003 -0.00013 -0.00010 2.00700 A46 1.96744 0.00001 -0.00000 0.00002 0.00002 1.96746 A47 2.18602 0.00003 -0.00003 0.00009 0.00007 2.18608 A48 2.12828 -0.00003 0.00003 -0.00012 -0.00009 2.12818 A49 1.95270 -0.00000 0.00002 -0.00001 0.00001 1.95271 A50 2.09815 0.00000 0.00005 0.00001 0.00005 2.09820 A51 2.23230 -0.00000 -0.00007 0.00001 -0.00006 2.23223 A52 2.00284 0.00001 0.00000 0.00001 0.00001 2.00286 A53 2.09907 -0.00001 0.00006 -0.00004 0.00003 2.09910 A54 2.18125 0.00000 -0.00007 0.00003 -0.00004 2.18122 A55 2.11986 -0.00001 -0.00004 -0.00003 -0.00007 2.11980 A56 2.08567 0.00001 0.00001 0.00002 0.00003 2.08570 A57 2.07765 0.00000 0.00003 0.00001 0.00004 2.07768 A58 2.10709 -0.00000 -0.00001 -0.00002 -0.00003 2.10706 A59 2.10382 -0.00000 -0.00000 -0.00001 -0.00001 2.10380 A60 2.07227 0.00001 0.00001 0.00003 0.00004 2.07231 A61 2.09043 0.00001 -0.00002 0.00003 0.00001 2.09043 A62 2.10075 -0.00000 -0.00000 -0.00001 -0.00001 2.10074 A63 2.09201 -0.00000 0.00002 -0.00002 0.00000 2.09201 A64 2.09356 -0.00001 0.00003 -0.00002 0.00001 2.09357 A65 2.09396 0.00000 -0.00003 0.00002 -0.00001 2.09394 A66 2.09567 0.00000 -0.00000 0.00000 0.00000 2.09567 A67 2.09026 0.00000 -0.00002 0.00001 -0.00001 2.09025 A68 2.09116 -0.00000 0.00002 -0.00002 0.00000 2.09117 A69 2.10176 0.00000 0.00000 0.00001 0.00001 2.10177 A70 2.10738 -0.00000 -0.00000 -0.00001 -0.00001 2.10737 A71 2.07632 0.00000 0.00000 0.00002 0.00003 2.07635 A72 2.09948 -0.00000 -0.00000 -0.00002 -0.00002 2.09946 A73 3.14159 0.00000 -0.00000 0.00001 0.00001 3.14160 A74 3.14152 0.00001 -0.00002 0.00063 0.00061 3.14213 D1 -0.01471 0.00000 0.00015 -0.00004 0.00011 -0.01460 D2 3.06969 -0.00000 0.00018 -0.00026 -0.00007 3.06962 D3 0.00546 -0.00000 -0.00021 0.00009 -0.00012 0.00534 D4 3.13790 -0.00000 -0.00031 0.00001 -0.00030 3.13760 D5 -2.98157 0.00000 0.00084 -0.00030 0.00054 -2.98103 D6 -0.93687 -0.00001 0.00104 -0.00060 0.00044 -0.93643 D7 1.21104 0.00000 0.00086 -0.00033 0.00053 1.21157 D8 0.00312 0.00001 0.00005 0.00013 0.00019 0.00330 D9 3.13445 -0.00000 0.00004 -0.00009 -0.00005 3.13440 D10 -0.01166 -0.00000 -0.00003 -0.00007 -0.00010 -0.01176 D11 3.13388 -0.00000 0.00003 -0.00013 -0.00010 3.13379 D12 -0.01332 0.00000 0.00003 0.00008 0.00011 -0.01321 D13 -3.03338 0.00001 0.00005 0.00012 0.00017 -3.03321 D14 0.00633 -0.00001 -0.00005 -0.00013 -0.00019 0.00614 D15 -3.12521 0.00000 -0.00004 0.00008 0.00004 -3.12517 D16 0.01662 0.00000 -0.00000 -0.00001 -0.00001 0.01661 D17 -3.12870 0.00000 -0.00006 0.00005 -0.00001 -3.12871 D18 3.02334 -0.00000 -0.00002 -0.00004 -0.00006 3.02327 D19 -0.12198 -0.00000 -0.00008 0.00001 -0.00007 -0.12205 D20 1.72670 -0.00000 -0.00001 -0.00008 -0.00009 1.72661 D21 -0.39126 0.00000 -0.00006 -0.00005 -0.00010 -0.39136 D22 -2.47064 -0.00000 -0.00003 -0.00008 -0.00010 -2.47075 D23 -1.26726 -0.00000 0.00001 -0.00004 -0.00003 -1.26729 D24 2.89797 0.00000 -0.00004 -0.00001 -0.00004 2.89793 D25 0.81858 0.00000 -0.00001 -0.00004 -0.00004 0.81854 D26 0.02007 -0.00000 -0.00005 -0.00003 -0.00008 0.02000 D27 -3.06649 0.00000 -0.00007 0.00017 0.00010 -3.06639 D28 -0.01620 0.00000 -0.00012 0.00011 -0.00002 -0.01622 D29 3.13106 0.00000 0.00005 0.00012 0.00017 3.13123 D30 1.18797 -0.00002 0.00007 -0.00024 -0.00017 1.18780 D31 -0.88682 -0.00001 -0.00002 -0.00005 -0.00007 -0.88689 D32 -2.98628 0.00001 -0.00016 0.00016 -0.00001 -2.98628 D33 -3.00463 -0.00002 0.00008 -0.00022 -0.00014 -3.00478 D34 1.20376 -0.00000 -0.00001 -0.00003 -0.00004 1.20372 D35 -0.89570 0.00002 -0.00015 0.00018 0.00003 -0.89567 D36 -0.91268 -0.00001 0.00001 -0.00011 -0.00010 -0.91278 D37 -2.98746 0.00001 -0.00008 0.00008 0.00000 -2.98746 D38 1.19626 0.00002 -0.00022 0.00029 0.00007 1.19633 D39 -0.08393 0.00001 0.00000 0.00002 0.00003 -0.08390 D40 -3.10305 0.00001 0.00000 0.00004 0.00004 -3.10301 D41 1.91140 0.00000 0.00006 -0.00013 -0.00007 1.91133 D42 -1.10773 -0.00000 0.00006 -0.00011 -0.00005 -1.10778 D43 -2.25933 -0.00003 0.00028 -0.00045 -0.00017 -2.25950 D44 1.00473 -0.00003 0.00028 -0.00043 -0.00015 1.00458 D45 0.20849 0.00000 -0.00008 0.00014 0.00006 0.20855 D46 -2.95860 0.00000 -0.00015 0.00007 -0.00008 -2.95868 D47 -1.81539 -0.00001 0.00005 -0.00003 0.00002 -1.81537 D48 1.30071 -0.00001 -0.00001 -0.00010 -0.00011 1.30059 D49 2.37483 0.00001 -0.00022 0.00033 0.00011 2.37494 D50 -0.79226 0.00001 -0.00029 0.00027 -0.00002 -0.79228 D51 -3.04077 0.00000 -0.00013 0.00009 -0.00003 -3.04080 D52 0.04461 -0.00000 -0.00001 -0.00001 -0.00002 0.04459 D53 -0.01767 0.00000 -0.00013 0.00008 -0.00005 -0.01772 D54 3.06770 -0.00000 -0.00001 -0.00002 -0.00003 3.06767 D55 -0.01044 -0.00001 0.00025 -0.00023 0.00003 -0.01041 D56 3.06923 -0.00000 0.00025 -0.00022 0.00003 3.06926 D57 -3.03126 -0.00001 0.00024 -0.00020 0.00004 -3.03122 D58 0.04841 -0.00000 0.00023 -0.00019 0.00004 0.04845 D59 -3.13959 -0.00001 0.00007 -0.00024 -0.00017 -3.13976 D60 -0.03643 0.00000 -0.00008 0.00011 0.00003 -0.03640 D61 0.05674 -0.00000 -0.00004 -0.00015 -0.00019 0.05655 D62 -3.12328 0.00000 -0.00019 0.00020 0.00001 -3.12328 D63 -3.12015 0.00000 0.00003 0.00017 0.00020 -3.11994 D64 0.05962 0.00000 0.00014 0.00004 0.00018 0.05980 D65 0.06031 -0.00000 0.00019 -0.00018 0.00001 0.06032 D66 -3.04310 -0.00001 0.00029 -0.00032 -0.00002 -3.04312 D67 -0.02948 0.00000 -0.00009 0.00007 -0.00002 -0.02949 D68 3.07207 0.00000 -0.00020 0.00022 0.00001 3.07209 D69 3.05370 0.00000 -0.00013 0.00013 -0.00001 3.05370 D70 -0.02450 0.00000 -0.00012 0.00011 -0.00001 -0.02451 D71 0.03385 0.00001 -0.00022 0.00024 0.00002 0.03387 D72 3.11327 0.00000 -0.00019 0.00001 -0.00018 3.11309 D73 -3.08269 0.00001 -0.00015 0.00030 0.00015 -3.08254 D74 -0.00326 0.00000 -0.00012 0.00007 -0.00005 -0.00331 D75 0.00476 0.00000 0.00024 -0.00014 0.00011 0.00487 D76 3.14038 -0.00000 0.00006 -0.00015 -0.00009 3.14029 D77 -3.12681 0.00000 0.00034 -0.00004 0.00030 -3.12650 D78 0.00881 -0.00000 0.00016 -0.00006 0.00011 0.00892 D79 -3.08984 0.00001 0.00238 0.00020 0.00258 -3.08726 D80 0.04882 0.00001 0.00231 0.00024 0.00256 0.05138 D81 0.05803 0.00001 0.00257 0.00022 0.00279 0.06083 D82 -3.08649 0.00001 0.00250 0.00026 0.00276 -3.08373 D83 3.14030 0.00000 -0.00002 0.00001 -0.00001 3.14028 D84 0.00405 0.00000 0.00017 0.00002 0.00019 0.00424 D85 0.00162 -0.00000 0.00005 -0.00003 0.00002 0.00164 D86 -3.13462 0.00000 0.00024 -0.00002 0.00021 -3.13441 D87 -3.14045 0.00000 0.00001 -0.00000 0.00001 -3.14044 D88 0.00152 -0.00000 0.00004 -0.00003 0.00001 0.00154 D89 -0.00171 0.00000 -0.00006 0.00004 -0.00002 -0.00173 D90 3.14026 0.00000 -0.00003 0.00001 -0.00001 3.14024 D91 -0.00062 0.00000 -0.00002 0.00001 -0.00001 -0.00062 D92 -3.14028 0.00000 0.00004 0.00002 0.00006 -3.14022 D93 3.13572 -0.00000 -0.00021 0.00000 -0.00020 3.13552 D94 -0.00394 -0.00000 -0.00015 0.00001 -0.00014 -0.00408 D95 -0.00032 -0.00000 -0.00000 0.00000 -0.00000 -0.00033 D96 -3.14057 -0.00000 0.00003 -0.00002 0.00002 -3.14056 D97 3.13935 -0.00000 -0.00006 -0.00001 -0.00007 3.13928 D98 -0.00090 -0.00000 -0.00002 -0.00002 -0.00005 -0.00094 D99 0.00024 0.00000 -0.00001 0.00001 0.00000 0.00024 D100 -3.14129 -0.00000 -0.00003 -0.00001 -0.00004 -3.14133 D101 3.14048 0.00000 -0.00004 0.00002 -0.00002 3.14046 D102 -0.00104 -0.00000 -0.00006 0.00000 -0.00006 -0.00110 D103 0.00079 -0.00000 0.00004 -0.00003 0.00001 0.00080 D104 -3.14118 0.00000 0.00001 -0.00000 0.00001 -3.14117 D105 -3.14087 0.00000 0.00006 -0.00001 0.00005 -3.14082 D106 0.00034 0.00000 0.00003 0.00002 0.00005 0.00039 Item Value Threshold Converged? Maximum Force 0.000052 0.000002 NO RMS Force 0.000013 0.000001 NO Maximum Displacement 0.009483 0.000006 NO RMS Displacement 0.001609 0.000004 NO Predicted change in Energy=-1.227466D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.176396 5.357299 7.775296 2 9 0 0.039076 7.366962 1.070819 3 9 0 2.828813 10.167459 4.824781 4 8 0 2.569893 5.935461 5.052337 5 1 0 1.620431 5.752198 5.046805 6 7 0 4.946590 6.169001 1.651960 7 7 0 4.799041 8.215432 2.636125 8 7 0 4.641618 7.222848 3.555174 9 7 0 1.772841 7.738238 8.786551 10 7 0 0.083172 9.097452 16.079588 11 6 0 4.981818 7.523030 1.521334 12 6 0 4.720840 6.020227 2.946514 13 6 0 4.279807 7.532138 4.917503 14 6 0 2.760251 7.335196 5.157006 15 6 0 1.972603 8.099590 4.047911 16 6 0 1.291114 7.382335 3.062867 17 6 0 0.696989 8.073430 2.015659 18 6 0 0.723666 9.467367 1.940104 19 6 0 1.426026 10.159615 2.905856 20 6 0 2.045630 9.486723 3.924801 21 6 0 2.370364 7.854557 6.483622 22 6 0 2.086599 7.135393 7.626758 23 6 0 1.806750 5.512953 9.416025 24 6 0 1.626332 6.854188 9.786463 25 6 0 1.295648 7.315236 11.137446 26 6 0 1.200178 6.420292 12.213464 27 6 0 0.888205 6.872718 13.484374 28 6 0 0.665238 8.241156 13.701752 29 6 0 0.759463 9.145457 12.631752 30 6 0 1.072012 8.681756 11.365948 31 6 0 0.345238 8.711482 15.007852 32 1 0 5.156771 8.019513 0.576709 33 1 0 4.611742 5.091266 3.486795 34 1 0 1.257605 6.299664 3.066636 35 1 0 0.161669 9.957350 1.146176 36 1 0 2.317045 8.932482 6.595119 37 1 0 1.726478 4.634345 10.041673 38 1 0 1.374829 5.359692 12.065592 39 1 0 0.817178 6.175933 14.312134 40 1 0 0.586952 10.202556 12.802319 41 1 0 1.147376 9.372626 10.533535 42 1 0 4.565271 8.564220 5.111674 43 1 0 4.819442 6.869158 5.598192 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.318258 0.000000 3 F 5.680565 5.451389 0.000000 4 O 2.811338 4.930184 4.246012 0.000000 5 H 2.812421 4.573468 4.583013 0.967003 0.000000 6 N 6.769644 5.084932 5.526250 4.155212 4.770957 7 N 6.438810 5.082061 3.533047 4.000681 4.688546 8 N 5.231350 5.232225 3.683598 2.861975 3.676322 9 N 2.618084 7.916837 4.765691 4.222518 4.237132 10 N 9.345138 15.108266 11.634180 11.738068 11.630830 11 C 7.188381 4.965683 4.747757 4.561330 5.183021 12 C 5.498255 5.220234 4.930232 3.011353 3.754411 13 C 4.161880 5.727832 3.009800 2.343365 3.202684 14 C 3.332928 4.909452 2.852505 1.416492 1.953770 15 C 4.631964 3.624685 2.369115 2.459488 2.575279 16 C 5.204948 2.352889 3.636726 2.772492 2.588784 17 C 6.537541 1.350803 4.101317 4.159338 3.927939 18 C 7.283718 2.374030 3.639112 5.056570 4.925267 19 C 6.880170 3.617996 2.377004 4.874350 4.903752 20 C 5.647615 4.082261 1.373587 3.762665 3.922545 21 C 2.818216 5.913636 2.882957 2.402356 2.654573 22 C 1.786545 6.872140 4.194684 2.881155 2.964237 23 C 1.689040 8.729518 6.617292 4.450020 4.379731 24 C 2.566717 8.873825 6.086214 4.913890 4.866084 25 C 3.989146 10.144882 7.094752 6.368362 6.296387 26 C 4.666935 11.242903 8.443124 7.307046 7.209990 27 C 6.045619 12.452376 9.466247 8.649034 8.543085 28 C 6.761886 12.676623 9.337682 9.151848 9.056236 29 C 6.320048 11.719095 8.140976 8.427886 8.353855 30 C 5.016419 10.430021 6.934012 7.046097 6.986748 31 C 8.180070 14.005083 10.582199 10.572023 10.469285 32 H 8.233448 5.182737 5.298979 5.573729 6.134181 33 H 4.938919 5.650221 5.544075 2.707901 3.437790 34 H 4.889143 2.570451 4.529857 2.407853 2.086248 35 H 8.316540 2.594382 4.548620 6.101904 5.918293 36 H 3.767563 6.177206 2.218371 3.380272 3.605101 37 H 2.421065 9.528418 7.684169 5.224723 5.119527 38 H 4.364534 11.256039 8.812379 7.137607 7.034043 39 H 6.726655 13.317523 10.487555 9.427284 9.309731 40 H 7.160573 12.081757 8.286633 9.066553 9.001209 41 H 4.978917 9.736222 6.004070 6.624288 6.590561 42 H 4.804783 6.184526 2.380749 3.300821 4.072316 43 H 3.743152 6.602788 3.929319 2.496040 3.432972 6 7 8 9 10 6 N 0.000000 7 N 2.275573 0.000000 8 N 2.196776 1.361858 0.000000 9 N 7.964772 6.871197 5.988557 0.000000 10 N 15.504358 14.273896 13.459366 7.608603 0.000000 11 C 1.360772 1.324985 2.083830 7.945265 15.440800 12 C 1.322485 2.218419 1.350201 6.763749 14.263763 13 C 3.600904 2.437454 1.443089 4.614856 12.027224 14 C 4.292486 3.359513 2.473465 3.782991 11.383106 15 C 4.279294 3.161537 2.852211 4.756595 12.219941 16 C 4.101871 3.630664 3.390233 5.754936 13.184680 17 C 4.671000 4.151142 4.318992 6.864022 14.114514 18 C 5.366129 4.319777 4.795483 7.138942 14.158817 19 C 5.467324 3.902542 4.402982 6.369139 13.284528 20 C 4.958696 3.295170 3.464233 5.173802 12.318345 21 C 5.729136 4.564202 3.759449 2.382026 9.942767 22 C 6.694153 5.781890 4.807657 1.344242 8.905826 23 C 8.400577 7.888235 6.731255 2.312851 7.760311 24 C 8.812703 7.940177 6.932303 1.342696 6.856895 25 C 10.228279 9.238863 8.288239 2.435847 5.391768 26 C 11.209108 10.387481 9.351662 3.716000 4.833406 27 C 12.528836 11.609567 10.620721 4.858112 3.511788 28 C 12.954586 11.812582 10.945391 5.063488 2.593482 29 C 12.122176 10.821077 10.057426 4.218147 3.513865 30 C 10.755829 9.503580 8.710838 2.834550 4.834150 31 C 14.353275 13.158346 12.322286 6.456766 1.168876 32 H 2.150520 2.099416 3.125910 8.884346 16.347557 33 H 2.154125 3.243322 2.132888 6.569112 13.969105 34 H 3.953100 4.049356 3.541537 5.920507 13.362030 35 H 6.123959 5.172953 5.775007 8.117615 14.958356 36 H 6.243889 4.727378 4.191390 2.554359 9.745387 37 H 9.116555 8.781058 7.567897 3.348378 7.686104 38 H 11.038849 10.430500 9.304326 4.070381 5.634838 39 H 13.316610 12.503759 11.464491 5.821181 3.492554 40 H 12.633547 11.182212 10.527519 4.858558 3.495074 41 H 10.177407 8.777406 8.094986 2.472728 5.653933 42 H 4.225175 2.510906 2.056161 4.688777 11.860383 43 H 4.009880 3.253723 2.081019 4.494743 11.715682 11 12 13 14 15 11 C 0.000000 12 C 2.087502 0.000000 13 C 3.467977 2.522931 0.000000 14 C 4.264827 3.234089 1.550871 0.000000 15 C 3.971320 3.617960 2.530096 1.560378 0.000000 16 C 4.002176 3.692141 3.520569 2.558516 1.396135 17 C 4.348225 4.612322 4.642228 3.830157 2.399567 18 C 4.699752 5.373364 5.025550 4.363747 2.805977 19 C 4.638118 5.290746 4.369717 3.850347 2.418003 20 C 4.272464 4.486691 3.130081 2.580325 1.394499 21 C 5.617285 4.626082 2.490513 1.477043 2.480110 22 C 6.768217 5.485209 3.508224 2.567763 3.708210 23 C 8.743432 7.113637 5.516323 4.729586 5.961111 24 C 8.945333 7.553567 5.586351 4.790513 5.882339 25 C 10.300516 8.972200 6.902170 6.157201 7.164844 26 C 11.394668 9.921264 7.996960 7.284537 8.372153 27 C 12.660762 11.245548 9.237375 8.547720 9.577473 28 C 12.942609 11.707074 9.525274 8.844350 9.742992 29 C 11.995913 10.920779 8.631643 7.946825 8.732003 30 C 10.655780 9.554296 7.293423 6.573762 7.396192 31 C 14.310711 13.109715 10.894349 10.235508 11.096983 32 H 1.081398 3.130999 4.455232 5.214472 4.711112 33 H 3.148566 1.080173 2.848677 3.354526 4.041029 34 H 4.213590 3.476567 3.752121 2.774873 2.171141 35 H 5.412993 6.287146 6.087990 5.451154 3.892405 36 H 5.901767 5.250884 2.937311 2.194521 2.701966 37 H 9.567545 7.824843 6.416683 5.676553 6.927748 38 H 11.352170 9.735999 8.015834 7.317826 8.493974 39 H 13.519003 12.018325 10.103870 9.430578 10.506652 40 H 12.399811 11.476838 9.107065 8.449603 9.109455 41 H 9.967132 9.031673 6.688748 5.971562 6.660702 42 H 3.761400 3.344252 1.088294 2.184182 2.840669 43 H 4.132152 2.786002 1.092742 2.156874 3.467250 16 17 18 19 20 16 C 0.000000 17 C 1.388251 0.000000 18 C 2.435149 1.396237 0.000000 19 C 2.784985 2.382459 1.380288 0.000000 20 C 2.395971 2.731493 2.384740 1.369285 0.000000 21 C 3.617919 4.776064 5.094735 4.359527 3.052373 22 C 4.639276 5.856225 6.295532 5.645281 4.385763 23 C 6.642521 7.909048 8.526421 8.007417 6.782437 24 C 6.752633 7.920582 8.319186 7.636015 6.439342 25 C 8.074859 9.172800 9.463083 8.710142 7.569681 26 C 9.201479 10.343176 10.726306 10.033200 8.878047 27 C 10.441737 11.532984 11.833404 11.090446 9.977880 28 C 10.691827 11.687340 11.825539 10.991390 9.952170 29 C 9.744476 10.670266 10.696553 9.801320 8.808046 30 C 8.407001 9.377559 9.464939 8.595496 7.547620 31 C 12.055869 13.012606 13.095060 12.236155 11.239499 32 H 4.640074 4.686485 4.858760 4.891158 4.800169 33 H 4.056511 5.136423 6.054721 6.014519 5.108505 34 H 1.083195 2.136607 3.404189 3.866967 3.393343 35 H 3.402948 2.142830 1.089149 2.176231 3.389920 36 H 3.991528 4.932951 4.949153 3.988788 2.740702 37 H 7.512970 8.792273 9.486788 9.029882 7.814317 38 H 9.227521 10.431922 10.946347 10.341308 9.151767 39 H 11.323693 12.442598 12.802711 12.097256 10.971194 40 H 10.163976 10.995332 10.887925 9.932063 9.024992 41 H 7.732581 8.628150 8.604392 7.673232 6.670475 42 H 4.039129 4.978934 5.062851 4.155211 2.933985 43 H 4.374965 5.592802 6.075169 5.439766 4.164843 21 22 23 24 25 21 C 0.000000 22 C 1.380029 0.000000 23 C 3.794701 2.431482 0.000000 24 C 3.530309 2.226038 1.403099 0.000000 25 C 4.806659 3.603176 2.544158 1.465290 0.000000 26 C 6.021424 4.725990 3.002808 2.502040 1.402802 27 C 7.222973 5.984715 4.386816 3.770905 2.422788 28 C 7.426865 6.336286 5.207072 4.263434 2.798286 29 C 6.485440 5.554423 4.963144 3.754603 2.422840 30 C 5.119286 4.171591 3.792539 2.478316 1.403426 31 C 8.803292 7.745769 6.605689 5.688026 4.222892 32 H 6.533214 7.740208 9.779519 9.931845 11.266475 33 H 4.651937 5.262518 6.572789 7.190714 8.629889 34 H 3.915574 4.709606 6.421466 6.752743 8.134545 35 H 6.147227 7.325759 9.531494 9.296742 10.396738 36 H 1.084987 2.084925 4.462184 3.870538 4.928638 37 H 4.841909 3.495246 1.081587 2.236708 2.928056 38 H 6.194662 4.833526 2.688912 2.737006 2.166074 39 H 8.155720 6.872135 5.038916 4.647199 3.406697 40 H 6.972775 6.200230 5.911621 4.624637 3.407443 41 H 4.494667 3.786384 4.071938 2.670215 2.149313 42 H 2.683929 3.809331 5.953747 5.780590 6.968524 43 H 2.784416 3.413853 5.048906 5.266667 6.580232 26 27 28 29 30 26 C 0.000000 27 C 1.384641 0.000000 28 C 2.411786 1.403421 0.000000 29 C 2.792082 2.430819 1.404115 0.000000 30 C 2.418456 2.791798 2.411550 1.383822 0.000000 31 C 3.713365 2.448846 1.424606 2.450667 3.713832 32 H 12.394603 13.643446 13.874067 12.881309 11.555583 33 H 9.463605 10.816186 11.394825 10.719457 9.354269 34 H 9.147804 10.440025 10.827095 9.991903 8.636400 35 H 11.665082 12.738680 12.682326 11.529744 10.339227 36 H 6.254941 7.331170 7.328754 6.237977 4.936981 37 H 2.860642 4.191087 5.247046 5.290913 4.308546 38 H 1.085007 2.130491 3.388713 3.877013 3.408418 39 H 2.147281 1.084315 2.158888 3.412489 3.876093 40 H 3.876638 3.412298 2.159212 1.084579 2.147388 41 H 3.397238 3.876102 3.398570 2.145832 1.084386 42 H 8.145900 9.299683 9.439495 8.448289 7.164678 43 H 7.553964 8.811725 9.209097 8.434212 7.113069 31 32 33 34 35 31 C 0.000000 32 H 15.227854 0.000000 33 H 12.807957 4.164168 0.000000 34 H 12.216461 4.935698 3.589846 0.000000 35 H 13.918763 5.388000 6.997172 4.274097 0.000000 36 H 8.643549 6.717054 5.448141 4.528171 5.948695 37 H 6.572199 10.621291 7.176346 7.186395 10.483935 38 H 4.577275 12.384352 9.173081 9.048674 11.909822 39 H 2.671283 14.522147 11.522290 11.254800 13.713907 40 H 2.673220 13.233082 11.362359 10.510274 11.666476 41 H 4.593479 10.818713 8.943624 8.075260 9.457063 42 H 10.759400 4.605701 3.834553 4.500116 6.087503 43 H 10.580848 5.162596 2.768038 4.406788 7.145084 36 37 38 39 40 36 H 0.000000 37 H 5.540892 0.000000 38 H 6.601415 2.178539 0.000000 39 H 8.330695 4.630352 2.454420 0.000000 40 H 6.567773 6.318596 4.961537 4.306534 0.000000 41 H 4.131946 4.798812 4.301462 4.960412 2.479967 42 H 2.718592 6.914300 8.294871 10.217660 8.812331 43 H 3.393104 5.857076 7.481384 9.614128 8.995830 41 42 43 41 H 0.000000 42 H 6.460039 0.000000 43 H 6.641463 1.781723 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): 0.3449813 0.0570263 0.0542965 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 2809.4504973599 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-17377.chk" B after Tr= -0.002507 0.001289 -0.000592 Rot= 1.000000 -0.000021 0.000006 0.000094 Ang= -0.01 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37023507. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 743. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 2883 544. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 743. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2557 372. Error on total polarization charges = 0.00971 SCF Done: E(RM06L) = -1754.61736557 A.U. after 10 cycles NFock= 10 Conv=0.13D-08 -V/T= 2.0065 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000001618 0.000011648 -0.000030258 2 9 -0.000008754 -0.000003040 -0.000011357 3 9 -0.000024672 -0.000016936 -0.000023679 4 8 0.000046375 0.000048739 -0.000005946 5 1 -0.000040398 -0.000006247 0.000019521 6 7 -0.000008541 0.000001507 -0.000006346 7 7 -0.000012507 0.000001567 0.000011508 8 7 0.000020075 0.000009055 -0.000023089 9 7 -0.000000965 0.000002914 0.000014706 10 7 -0.000011994 -0.000003985 -0.000020683 11 6 0.000010243 -0.000027165 0.000027525 12 6 0.000006346 0.000015218 0.000006079 13 6 -0.000016873 0.000010486 -0.000005705 14 6 -0.000022839 -0.000090571 0.000043432 15 6 -0.000006336 0.000079301 -0.000045633 16 6 -0.000008725 -0.000017946 -0.000001773 17 6 0.000022744 0.000028037 0.000029297 18 6 0.000003011 -0.000026610 0.000002513 19 6 -0.000023485 -0.000005000 -0.000039593 20 6 0.000053647 -0.000018843 0.000075464 21 6 0.000024578 -0.000004653 -0.000018089 22 6 -0.000001320 -0.000015508 0.000002712 23 6 -0.000006457 0.000004555 0.000006060 24 6 0.000000025 0.000008196 -0.000003315 25 6 -0.000002249 0.000004884 -0.000008276 26 6 -0.000003033 0.000025143 0.000012944 27 6 -0.000002464 0.000016876 -0.000028074 28 6 -0.000010744 0.000002465 -0.000018210 29 6 0.000000506 -0.000026183 0.000004620 30 6 -0.000004130 -0.000012585 0.000002148 31 6 0.000016694 0.000016614 0.000038396 32 1 0.000005062 0.000001538 -0.000009735 33 1 -0.000002119 -0.000021221 0.000000922 34 1 0.000001647 -0.000008785 -0.000009113 35 1 0.000004076 0.000014181 -0.000010339 36 1 -0.000000839 0.000012341 0.000002954 37 1 -0.000002242 -0.000009119 0.000010558 38 1 0.000001788 -0.000018272 -0.000006264 39 1 -0.000005066 -0.000007789 0.000014169 40 1 -0.000004816 0.000017624 0.000003004 41 1 0.000001183 0.000009720 -0.000009937 42 1 0.000001043 0.000017107 0.000004067 43 1 0.000014143 -0.000019258 0.000002817 ------------------------------------------------------------------- Cartesian Forces: Max 0.000090571 RMS 0.000021121 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000044471 RMS 0.000010216 Search for a local minimum. Step number 12 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 DE= -1.09D-07 DEPred=-1.23D-07 R= 8.84D-01 Trust test= 8.84D-01 RLast= 5.56D-03 DXMaxT set to 3.81D-01 ITU= 0 0 0 1 1 1 0 1 0 -1 1 0 Eigenvalues --- 0.00179 0.00577 0.00975 0.01113 0.01186 Eigenvalues --- 0.01354 0.01527 0.01577 0.01681 0.01774 Eigenvalues --- 0.01801 0.01826 0.01999 0.02028 0.02049 Eigenvalues --- 0.02062 0.02121 0.02127 0.02132 0.02170 Eigenvalues --- 0.02172 0.02182 0.02202 0.02207 0.02212 Eigenvalues --- 0.02233 0.02274 0.02279 0.02309 0.02359 Eigenvalues --- 0.02372 0.02446 0.02478 0.02482 0.03631 Eigenvalues --- 0.04965 0.05204 0.05506 0.07080 0.07192 Eigenvalues --- 0.08286 0.08556 0.09297 0.12582 0.13811 Eigenvalues --- 0.15801 0.15922 0.15996 0.15999 0.16002 Eigenvalues --- 0.16003 0.16004 0.16009 0.16106 0.16180 Eigenvalues --- 0.16398 0.17417 0.20862 0.22049 0.22617 Eigenvalues --- 0.22964 0.23268 0.23463 0.23660 0.23877 Eigenvalues --- 0.23958 0.23970 0.24742 0.24927 0.24966 Eigenvalues --- 0.25010 0.25095 0.25399 0.25742 0.26102 Eigenvalues --- 0.26522 0.27628 0.29999 0.32900 0.34178 Eigenvalues --- 0.34346 0.34758 0.34871 0.34981 0.35060 Eigenvalues --- 0.35141 0.35191 0.35350 0.35439 0.35601 Eigenvalues --- 0.35728 0.36120 0.36770 0.37620 0.38482 Eigenvalues --- 0.40460 0.41426 0.41675 0.42110 0.42290 Eigenvalues --- 0.43420 0.44165 0.44954 0.45175 0.45711 Eigenvalues --- 0.45876 0.46577 0.46719 0.46827 0.48577 Eigenvalues --- 0.48884 0.50014 0.50947 0.51405 0.52156 Eigenvalues --- 0.53231 0.53802 0.54798 0.55751 0.56169 Eigenvalues --- 0.59041 0.66330 1.22627 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 12 11 10 9 8 7 6 5 4 RFO step: Lambda=-1.41488783D-07. DIIS inversion failure, remove point 9. RFO-DIIS uses 8 points instead of 9 DidBck=F Rises=F RFO-DIIS coefs: 1.16691 0.11520 -0.24994 -0.06182 0.02114 RFO-DIIS coefs: 0.01186 -0.00268 -0.00067 0.00000 Iteration 1 RMS(Cart)= 0.00103950 RMS(Int)= 0.00000044 Iteration 2 RMS(Cart)= 0.00000073 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.37608 -0.00001 -0.00003 -0.00001 -0.00004 3.37604 R2 3.19182 0.00002 -0.00008 0.00007 -0.00001 3.19182 R3 2.55265 0.00001 0.00001 0.00001 0.00002 2.55266 R4 2.59570 -0.00004 0.00004 -0.00012 -0.00008 2.59563 R5 1.82737 0.00004 -0.00003 0.00007 0.00004 1.82742 R6 2.67678 -0.00004 0.00003 -0.00006 -0.00003 2.67675 R7 2.57149 -0.00001 0.00001 -0.00001 -0.00000 2.57149 R8 2.49913 -0.00001 0.00005 -0.00003 0.00001 2.49915 R9 2.57354 -0.00002 0.00003 -0.00004 -0.00001 2.57353 R10 2.50386 0.00000 0.00000 -0.00001 -0.00000 2.50386 R11 2.55151 0.00000 -0.00003 0.00002 -0.00001 2.55150 R12 2.72704 0.00000 0.00003 -0.00002 0.00002 2.72706 R13 2.54025 0.00000 0.00002 -0.00001 0.00001 2.54025 R14 2.53733 -0.00001 -0.00000 -0.00001 -0.00001 2.53732 R15 2.20886 -0.00002 0.00001 -0.00001 -0.00001 2.20885 R16 2.04355 0.00001 0.00001 0.00002 0.00003 2.04357 R17 2.04123 0.00002 -0.00000 0.00004 0.00004 2.04127 R18 2.93072 0.00001 0.00000 -0.00002 -0.00002 2.93070 R19 2.05658 0.00002 -0.00001 0.00006 0.00005 2.05662 R20 2.06498 0.00002 -0.00001 0.00004 0.00003 2.06502 R21 2.94869 0.00004 -0.00010 0.00015 0.00006 2.94874 R22 2.79121 -0.00002 -0.00000 -0.00004 -0.00004 2.79117 R23 2.63831 0.00002 -0.00001 0.00003 0.00002 2.63834 R24 2.63522 -0.00003 0.00003 -0.00006 -0.00002 2.63520 R25 2.62342 -0.00000 0.00000 -0.00001 -0.00000 2.62341 R26 2.04694 0.00001 0.00001 0.00002 0.00002 2.04696 R27 2.63851 -0.00002 -0.00002 -0.00002 -0.00004 2.63847 R28 2.60837 -0.00001 0.00005 -0.00006 -0.00000 2.60836 R29 2.05819 0.00001 0.00000 0.00003 0.00003 2.05822 R30 2.58757 0.00003 0.00001 0.00005 0.00005 2.58763 R31 2.60788 -0.00001 -0.00001 0.00001 -0.00000 2.60787 R32 2.05033 0.00001 0.00000 0.00003 0.00003 2.05036 R33 2.65147 0.00001 0.00002 -0.00001 0.00001 2.65148 R34 2.04390 0.00001 -0.00000 0.00003 0.00003 2.04393 R35 2.76900 -0.00001 -0.00002 -0.00002 -0.00004 2.76896 R36 2.65091 -0.00000 -0.00000 -0.00001 -0.00001 2.65090 R37 2.65209 -0.00001 -0.00002 0.00000 -0.00002 2.65207 R38 2.61659 -0.00001 0.00002 -0.00003 -0.00000 2.61659 R39 2.05037 0.00002 -0.00000 0.00005 0.00005 2.05041 R40 2.65208 -0.00000 -0.00001 0.00000 -0.00001 2.65208 R41 2.04906 0.00002 -0.00001 0.00004 0.00003 2.04909 R42 2.65339 -0.00001 0.00001 -0.00002 -0.00002 2.65338 R43 2.69212 0.00002 0.00000 0.00003 0.00003 2.69215 R44 2.61505 0.00001 0.00002 -0.00000 0.00002 2.61506 R45 2.04956 0.00002 -0.00001 0.00004 0.00003 2.04959 R46 2.04919 0.00001 0.00000 0.00002 0.00003 2.04922 A1 1.54884 -0.00001 0.00001 -0.00002 -0.00002 1.54882 A2 1.89615 -0.00001 -0.00001 -0.00002 -0.00003 1.89612 A3 1.78270 -0.00001 0.00004 -0.00005 -0.00001 1.78269 A4 1.77508 -0.00001 0.00008 -0.00010 -0.00002 1.77505 A5 1.91578 0.00001 -0.00004 0.00007 0.00003 1.91581 A6 2.10581 -0.00000 0.00006 -0.00005 0.00001 2.10582 A7 2.25386 -0.00001 -0.00001 -0.00003 -0.00005 2.25381 A8 1.95273 -0.00001 -0.00002 -0.00002 -0.00004 1.95269 A9 2.02155 0.00001 -0.00008 0.00010 0.00002 2.02157 A10 2.14704 -0.00001 0.00003 -0.00005 -0.00002 2.14702 A11 2.11454 -0.00000 0.00005 -0.00005 0.00000 2.11454 A12 1.92953 -0.00000 0.00000 -0.00002 -0.00002 1.92951 A13 2.21881 -0.00001 0.00005 -0.00006 -0.00001 2.21880 A14 2.13484 0.00001 -0.00006 0.00008 0.00002 2.13486 A15 1.94360 0.00001 0.00001 0.00001 0.00002 1.94363 A16 1.88170 0.00000 -0.00002 0.00005 0.00002 1.88173 A17 1.91156 -0.00001 0.00002 -0.00011 -0.00009 1.91147 A18 1.92824 -0.00001 0.00003 -0.00004 -0.00001 1.92823 A19 1.88664 0.00000 -0.00001 0.00004 0.00004 1.88668 A20 1.91208 0.00000 -0.00004 0.00005 0.00001 1.91209 A21 1.81909 0.00001 -0.00001 0.00006 0.00005 1.81914 A22 1.94306 0.00001 -0.00004 0.00009 0.00005 1.94311 A23 1.95882 -0.00001 -0.00008 0.00010 0.00003 1.95884 A24 1.89928 -0.00001 0.00010 -0.00019 -0.00008 1.89920 A25 1.93124 -0.00001 0.00001 -0.00009 -0.00009 1.93115 A26 1.91018 0.00001 0.00002 0.00002 0.00003 1.91021 A27 2.09004 -0.00001 0.00003 -0.00003 -0.00000 2.09003 A28 2.12187 -0.00000 0.00005 -0.00007 -0.00002 2.12185 A29 2.06497 0.00001 -0.00007 0.00008 0.00002 2.06499 A30 2.07759 -0.00001 0.00003 -0.00004 -0.00001 2.07757 A31 2.12485 0.00001 0.00001 0.00005 0.00005 2.12491 A32 2.07940 -0.00000 -0.00003 -0.00002 -0.00005 2.07936 A33 2.06657 0.00000 -0.00001 0.00001 -0.00000 2.06657 A34 2.08701 -0.00001 0.00002 -0.00003 -0.00001 2.08700 A35 2.12897 0.00001 -0.00001 0.00003 0.00002 2.12899 A36 2.06299 -0.00001 0.00006 -0.00006 -0.00000 2.06299 A37 2.07000 0.00001 -0.00007 0.00010 0.00003 2.07003 A38 2.14953 -0.00001 0.00001 -0.00004 -0.00003 2.14950 A39 2.09955 0.00001 -0.00011 0.00012 0.00001 2.09956 A40 2.05442 0.00001 -0.00005 0.00006 0.00001 2.05443 A41 2.09674 0.00001 -0.00005 0.00006 0.00001 2.09675 A42 2.13036 -0.00002 0.00010 -0.00013 -0.00003 2.13034 A43 2.23321 -0.00003 -0.00001 -0.00003 -0.00004 2.23317 A44 2.04272 0.00002 -0.00000 0.00004 0.00004 2.04276 A45 2.00700 0.00001 0.00001 -0.00001 -0.00000 2.00700 A46 1.96746 0.00001 0.00001 0.00004 0.00004 1.96750 A47 2.18608 -0.00002 -0.00002 -0.00003 -0.00005 2.18604 A48 2.12818 0.00001 0.00001 -0.00001 0.00000 2.12819 A49 1.95271 -0.00000 0.00002 -0.00002 0.00000 1.95271 A50 2.09820 0.00000 0.00002 0.00001 0.00004 2.09823 A51 2.23223 -0.00000 -0.00004 0.00000 -0.00004 2.23220 A52 2.00286 0.00000 -0.00001 0.00003 0.00001 2.00287 A53 2.09910 -0.00001 0.00005 -0.00004 0.00001 2.09910 A54 2.18122 0.00000 -0.00003 0.00001 -0.00002 2.18120 A55 2.11980 -0.00000 -0.00003 -0.00001 -0.00004 2.11975 A56 2.08570 0.00000 0.00001 0.00002 0.00003 2.08573 A57 2.07768 -0.00000 0.00002 -0.00001 0.00002 2.07770 A58 2.10706 0.00000 -0.00002 0.00000 -0.00002 2.10704 A59 2.10380 -0.00000 -0.00000 -0.00002 -0.00002 2.10378 A60 2.07231 0.00000 0.00002 0.00002 0.00004 2.07235 A61 2.09043 0.00000 -0.00001 0.00002 0.00001 2.09044 A62 2.10074 -0.00000 -0.00000 -0.00000 -0.00000 2.10073 A63 2.09201 -0.00000 0.00001 -0.00001 -0.00001 2.09201 A64 2.09357 -0.00001 0.00002 -0.00002 -0.00000 2.09357 A65 2.09394 0.00000 -0.00002 0.00001 -0.00000 2.09394 A66 2.09567 0.00000 -0.00000 0.00001 0.00001 2.09568 A67 2.09025 0.00000 -0.00001 0.00001 -0.00000 2.09025 A68 2.09117 -0.00000 0.00001 -0.00001 -0.00001 2.09116 A69 2.10177 -0.00000 0.00001 0.00000 0.00001 2.10178 A70 2.10737 -0.00000 -0.00000 -0.00000 -0.00001 2.10736 A71 2.07635 0.00000 0.00002 0.00001 0.00002 2.07638 A72 2.09946 0.00000 -0.00001 -0.00000 -0.00001 2.09944 A73 3.14160 0.00000 0.00003 -0.00001 0.00001 3.14161 A74 3.14213 -0.00002 0.00002 -0.00074 -0.00072 3.14141 D1 -0.01460 -0.00000 -0.00006 0.00006 0.00000 -0.01460 D2 3.06962 -0.00000 -0.00000 0.00000 -0.00000 3.06962 D3 0.00534 0.00000 0.00005 -0.00006 -0.00001 0.00533 D4 3.13760 0.00000 -0.00018 0.00003 -0.00015 3.13745 D5 -2.98103 -0.00001 0.00039 -0.00063 -0.00024 -2.98128 D6 -0.93643 -0.00002 0.00048 -0.00077 -0.00029 -0.93671 D7 1.21157 -0.00001 0.00042 -0.00061 -0.00019 1.21139 D8 0.00330 -0.00001 -0.00003 -0.00004 -0.00007 0.00323 D9 3.13440 -0.00000 -0.00001 -0.00003 -0.00003 3.13437 D10 -0.01176 0.00000 0.00001 0.00005 0.00006 -0.01170 D11 3.13379 0.00000 0.00003 -0.00004 -0.00002 3.13377 D12 -0.01321 -0.00000 -0.00003 0.00001 -0.00002 -0.01323 D13 -3.03321 -0.00000 -0.00003 0.00007 0.00004 -3.03317 D14 0.00614 0.00001 0.00004 0.00002 0.00006 0.00620 D15 -3.12517 0.00000 0.00001 0.00001 0.00002 -3.12515 D16 0.01661 -0.00000 0.00001 -0.00003 -0.00002 0.01659 D17 -3.12871 0.00000 -0.00000 0.00005 0.00005 -3.12866 D18 3.02327 -0.00000 0.00002 -0.00011 -0.00009 3.02319 D19 -0.12205 0.00000 0.00001 -0.00003 -0.00002 -0.12207 D20 1.72661 -0.00000 -0.00000 -0.00008 -0.00009 1.72652 D21 -0.39136 -0.00000 -0.00003 -0.00007 -0.00011 -0.39147 D22 -2.47075 0.00000 0.00001 -0.00010 -0.00008 -2.47083 D23 -1.26729 -0.00000 -0.00001 -0.00001 -0.00002 -1.26730 D24 2.89793 0.00000 -0.00004 0.00000 -0.00004 2.89789 D25 0.81854 0.00000 0.00001 -0.00002 -0.00001 0.81853 D26 0.02000 0.00000 0.00004 -0.00004 0.00001 0.02001 D27 -3.06639 0.00000 -0.00001 0.00002 0.00001 -3.06637 D28 -0.01622 0.00000 -0.00000 -0.00001 -0.00002 -0.01624 D29 3.13123 0.00000 0.00006 0.00006 0.00012 3.13135 D30 1.18780 0.00000 -0.00004 -0.00007 -0.00012 1.18768 D31 -0.88689 -0.00001 -0.00004 -0.00012 -0.00017 -0.88706 D32 -2.98628 -0.00000 -0.00013 0.00003 -0.00010 -2.98638 D33 -3.00478 0.00000 -0.00004 -0.00003 -0.00008 -3.00485 D34 1.20372 -0.00000 -0.00004 -0.00008 -0.00013 1.20359 D35 -0.89567 -0.00000 -0.00013 0.00007 -0.00006 -0.89573 D36 -0.91278 0.00001 -0.00007 0.00003 -0.00004 -0.91282 D37 -2.98746 0.00000 -0.00007 -0.00002 -0.00009 -2.98756 D38 1.19633 0.00000 -0.00016 0.00014 -0.00003 1.19630 D39 -0.08390 -0.00001 0.00005 -0.00013 -0.00009 -0.08399 D40 -3.10301 -0.00001 -0.00003 -0.00001 -0.00004 -3.10305 D41 1.91133 0.00000 0.00008 -0.00012 -0.00004 1.91128 D42 -1.10778 0.00000 0.00000 0.00000 0.00000 -1.10778 D43 -2.25950 -0.00001 0.00016 -0.00034 -0.00018 -2.25968 D44 1.00458 -0.00001 0.00009 -0.00022 -0.00013 1.00445 D45 0.20855 -0.00001 -0.00008 -0.00016 -0.00024 0.20831 D46 -2.95868 -0.00000 -0.00016 -0.00002 -0.00018 -2.95886 D47 -1.81537 -0.00001 -0.00003 -0.00023 -0.00026 -1.81563 D48 1.30059 -0.00001 -0.00011 -0.00009 -0.00020 1.30039 D49 2.37494 0.00000 -0.00017 0.00004 -0.00013 2.37482 D50 -0.79228 0.00001 -0.00026 0.00019 -0.00007 -0.79235 D51 -3.04080 0.00000 -0.00009 0.00013 0.00004 -3.04076 D52 0.04459 -0.00000 0.00002 -0.00002 -0.00000 0.04459 D53 -0.01772 0.00000 -0.00001 0.00000 -0.00001 -0.01773 D54 3.06767 -0.00000 0.00010 -0.00015 -0.00005 3.06762 D55 -0.01041 -0.00000 0.00006 -0.00008 -0.00002 -0.01043 D56 3.06926 -0.00000 0.00015 -0.00022 -0.00007 3.06919 D57 -3.03122 -0.00000 -0.00002 0.00005 0.00003 -3.03119 D58 0.04845 -0.00000 0.00007 -0.00009 -0.00002 0.04843 D59 -3.13976 -0.00000 -0.00005 -0.00001 -0.00006 -3.13982 D60 -0.03640 0.00000 -0.00004 0.00008 0.00004 -0.03636 D61 0.05655 0.00000 -0.00016 0.00013 -0.00003 0.05652 D62 -3.12328 0.00000 -0.00015 0.00022 0.00007 -3.12320 D63 -3.11994 -0.00000 0.00006 0.00001 0.00007 -3.11988 D64 0.05980 -0.00000 0.00011 -0.00010 0.00001 0.05981 D65 0.06032 -0.00000 0.00005 -0.00008 -0.00004 0.06028 D66 -3.04312 -0.00000 0.00010 -0.00019 -0.00009 -3.04321 D67 -0.02949 0.00000 0.00001 -0.00000 0.00001 -0.02949 D68 3.07209 0.00000 -0.00005 0.00012 0.00006 3.07215 D69 3.05370 0.00000 0.00002 -0.00005 -0.00003 3.05367 D70 -0.02451 0.00000 -0.00006 0.00009 0.00002 -0.02449 D71 0.03387 -0.00000 -0.00017 0.00017 -0.00000 0.03387 D72 3.11309 0.00000 -0.00012 0.00011 -0.00000 3.11309 D73 -3.08254 -0.00000 -0.00009 0.00003 -0.00006 -3.08260 D74 -0.00331 -0.00000 -0.00003 -0.00003 -0.00006 -0.00337 D75 0.00487 -0.00000 -0.00004 0.00006 0.00002 0.00489 D76 3.14029 -0.00000 -0.00010 -0.00002 -0.00012 3.14017 D77 -3.12650 -0.00000 0.00021 -0.00005 0.00017 -3.12634 D78 0.00892 -0.00000 0.00015 -0.00013 0.00002 0.00894 D79 -3.08726 0.00000 0.00176 0.00006 0.00182 -3.08544 D80 0.05138 0.00001 0.00171 0.00010 0.00181 0.05319 D81 0.06083 0.00001 0.00182 0.00015 0.00197 0.06280 D82 -3.08373 0.00001 0.00178 0.00018 0.00196 -3.08176 D83 3.14028 0.00000 -0.00002 0.00002 0.00000 3.14029 D84 0.00424 0.00000 0.00012 0.00001 0.00013 0.00437 D85 0.00164 -0.00000 0.00003 -0.00002 0.00001 0.00165 D86 -3.13441 0.00000 0.00016 -0.00002 0.00014 -3.13427 D87 -3.14044 -0.00000 0.00001 -0.00001 -0.00000 -3.14044 D88 0.00154 -0.00000 0.00003 -0.00003 -0.00000 0.00153 D89 -0.00173 0.00000 -0.00003 0.00002 -0.00001 -0.00174 D90 3.14024 -0.00000 -0.00001 0.00000 -0.00001 3.14023 D91 -0.00062 -0.00000 -0.00001 -0.00001 -0.00002 -0.00064 D92 -3.14022 0.00000 0.00003 0.00002 0.00005 -3.14017 D93 3.13552 -0.00000 -0.00014 -0.00001 -0.00015 3.13537 D94 -0.00408 0.00000 -0.00010 0.00002 -0.00008 -0.00415 D95 -0.00033 0.00000 0.00000 0.00003 0.00004 -0.00029 D96 -3.14056 0.00000 0.00002 0.00005 0.00008 -3.14048 D97 3.13928 0.00000 -0.00004 0.00001 -0.00003 3.13925 D98 -0.00094 0.00000 -0.00002 0.00002 0.00001 -0.00094 D99 0.00024 -0.00000 -0.00001 -0.00003 -0.00004 0.00020 D100 -3.14133 -0.00000 -0.00003 -0.00002 -0.00005 -3.14137 D101 3.14046 -0.00000 -0.00003 -0.00005 -0.00008 3.14039 D102 -0.00110 -0.00000 -0.00005 -0.00003 -0.00009 -0.00119 D103 0.00080 0.00000 0.00002 -0.00000 0.00002 0.00083 D104 -3.14117 0.00000 0.00000 0.00002 0.00002 -3.14115 D105 -3.14082 -0.00000 0.00004 -0.00001 0.00003 -3.14078 D106 0.00039 0.00000 0.00002 0.00001 0.00003 0.00042 Item Value Threshold Converged? Maximum Force 0.000044 0.000002 NO RMS Force 0.000010 0.000001 NO Maximum Displacement 0.006288 0.000006 NO RMS Displacement 0.001040 0.000004 NO Predicted change in Energy=-6.783856D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.175648 5.357408 7.775072 2 9 0 0.039301 7.367733 1.070634 3 9 0 2.829302 10.167453 4.824945 4 8 0 2.569579 5.935525 5.052388 5 1 0 1.620054 5.752452 5.047124 6 7 0 4.946278 6.168296 1.652104 7 7 0 4.798992 8.214896 2.635984 8 7 0 4.641548 7.222450 3.555173 9 7 0 1.773054 7.738415 8.786599 10 7 0 0.082835 9.097101 16.079626 11 6 0 4.981664 7.522303 1.521298 12 6 0 4.720626 6.019729 2.946705 13 6 0 4.279772 7.531931 4.917476 14 6 0 2.760206 7.335207 5.157037 15 6 0 1.972719 8.099828 4.047941 16 6 0 1.291149 7.382749 3.062807 17 6 0 0.697231 8.074026 2.015605 18 6 0 0.724213 9.467940 1.940095 19 6 0 1.426643 10.160003 2.905926 20 6 0 2.046041 9.486942 3.924924 21 6 0 2.370568 7.854667 6.483662 22 6 0 2.086540 7.135533 7.626749 23 6 0 1.806106 5.513037 9.415824 24 6 0 1.626239 6.854311 9.786411 25 6 0 1.295634 7.315304 11.137410 26 6 0 1.201983 6.420512 12.213707 27 6 0 0.890054 6.872855 13.484657 28 6 0 0.665325 8.241040 13.701794 29 6 0 0.757708 9.145177 12.631505 30 6 0 1.070232 8.681568 11.365653 31 6 0 0.345453 8.711282 15.007975 32 1 0 5.156627 8.018627 0.576575 33 1 0 4.611444 5.090837 3.487125 34 1 0 1.257430 6.300073 3.066447 35 1 0 0.162432 9.958104 1.146105 36 1 0 2.317624 8.932619 6.595231 37 1 0 1.725360 4.634399 10.041392 38 1 0 1.378157 5.360114 12.066015 39 1 0 0.820478 6.176193 14.312665 40 1 0 0.583793 10.202092 12.801884 41 1 0 1.144200 9.372340 10.533014 42 1 0 4.565374 8.564016 5.111570 43 1 0 4.819384 6.868910 5.598170 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.318120 0.000000 3 F 5.680409 5.451366 0.000000 4 O 2.811123 4.930303 4.245987 0.000000 5 H 2.811841 4.573881 4.582999 0.967027 0.000000 6 N 6.769392 5.084798 5.526461 4.155094 4.771043 7 N 6.438742 5.081600 3.533229 4.000602 4.688589 8 N 5.231309 5.232085 3.683694 2.861972 3.676443 9 N 2.618103 7.917034 4.765563 4.222464 4.236878 10 N 9.345094 15.108357 11.634285 11.737949 11.630384 11 C 7.188198 4.965273 4.748006 4.561208 5.183073 12 C 5.498065 5.220303 4.930366 3.011311 3.754563 13 C 4.161940 5.727718 3.009718 2.343390 3.202726 14 C 3.332793 4.909488 2.852486 1.416474 1.953750 15 C 4.631798 3.624696 2.369081 2.459545 2.575444 16 C 5.204785 2.352893 3.636705 2.772593 2.589123 17 C 6.537369 1.350811 4.101287 4.159438 3.928284 18 C 7.283549 2.374012 3.639104 5.056648 4.925546 19 C 6.880008 3.617981 2.377003 4.874404 4.903941 20 C 5.647433 4.082281 1.373547 3.762689 3.922654 21 C 2.818162 5.913779 2.882838 2.402344 2.654472 22 C 1.786524 6.872245 4.194561 2.881090 2.963948 23 C 1.689037 8.729473 6.617151 4.449827 4.379209 24 C 2.566719 8.873936 6.086084 4.913759 4.865693 25 C 3.989122 10.145004 7.094654 6.368220 6.295978 26 C 4.666872 11.243538 8.442840 7.306848 7.209785 27 C 6.045551 12.452979 9.466028 8.648848 8.542843 28 C 6.761837 12.676781 9.337682 9.151711 9.055821 29 C 6.320022 11.718752 8.141187 8.427797 8.353266 30 C 5.016398 10.429592 6.934193 7.045999 6.986117 31 C 8.180035 14.005297 10.582251 10.571910 10.468899 32 H 8.233267 5.182159 5.299296 5.573601 6.134223 33 H 4.938689 5.650502 5.544170 2.707906 3.437985 34 H 4.889059 2.570410 4.529871 2.408026 2.086736 35 H 8.316409 2.594394 4.548614 6.102012 5.918625 36 H 3.767534 6.177443 2.218230 3.380299 3.605093 37 H 2.421096 9.528296 7.684055 5.224538 5.118970 38 H 4.364423 11.257064 8.811892 7.137335 7.034009 39 H 6.726590 13.318461 10.487247 9.427089 9.309625 40 H 7.160573 12.081072 8.287042 9.066512 9.000524 41 H 4.978936 9.735291 6.004484 6.624249 6.589766 42 H 4.804932 6.184302 2.380570 3.300858 4.072340 43 H 3.743378 6.602772 3.929210 2.496139 3.433051 6 7 8 9 10 6 N 0.000000 7 N 2.275585 0.000000 8 N 2.196764 1.361853 0.000000 9 N 7.964650 6.871201 5.988514 0.000000 10 N 15.504334 14.274170 13.459499 7.608621 0.000000 11 C 1.360772 1.324983 2.083804 7.945218 15.440966 12 C 1.322491 2.218433 1.350194 6.763611 14.263693 13 C 3.600887 2.437464 1.443098 4.614801 12.027370 14 C 4.292452 3.359495 2.473485 3.782958 11.383126 15 C 4.279358 3.161437 2.852238 4.756613 12.219970 16 C 4.101822 3.630373 3.390175 5.755044 13.184711 17 C 4.671011 4.150802 4.318922 6.864138 14.114562 18 C 5.366229 4.319514 4.795436 7.139044 14.158928 19 C 5.467507 3.902441 4.402994 6.369177 13.284651 20 C 4.958881 3.295179 3.464288 5.173757 12.318399 21 C 5.729056 4.564168 3.759401 2.382029 9.942832 22 C 6.694029 5.781881 4.807634 1.344245 8.905825 23 C 8.400321 7.888195 6.731200 2.312861 7.760248 24 C 8.812504 7.940160 6.932239 1.342691 6.856878 25 C 10.228092 9.238886 8.288190 2.435829 5.391770 26 C 11.208516 10.387062 9.351146 3.715920 4.833421 27 C 12.528315 11.609245 10.620291 4.858048 3.511800 28 C 12.954453 11.812706 10.945401 5.063480 2.593496 29 C 12.122425 10.821637 10.057877 4.218199 3.513873 30 C 10.756082 9.504133 8.711309 2.834609 4.834167 31 C 14.353176 13.158517 12.322327 6.456782 1.168872 32 H 2.150520 2.099426 3.125899 8.884345 16.347815 33 H 2.154143 3.243356 2.132911 6.568908 13.968877 34 H 3.952889 4.049013 3.541452 5.920713 13.362106 35 H 6.124040 5.172640 5.774936 8.117776 14.958534 36 H 6.243862 4.727361 4.191330 2.554364 9.745516 37 H 9.116321 8.781073 7.567906 3.348387 7.685953 38 H 11.037853 10.429639 9.303357 4.070237 5.634892 39 H 13.315858 12.503189 11.463807 5.821111 3.492560 40 H 12.634096 11.183129 10.528310 4.858658 3.495076 41 H 10.178029 8.778398 8.095909 2.472879 5.653950 42 H 4.225218 2.510973 2.056203 4.688764 11.860674 43 H 4.009788 3.253711 2.080974 4.494691 11.715830 11 12 13 14 15 11 C 0.000000 12 C 2.087500 0.000000 13 C 3.467964 2.522904 0.000000 14 C 4.264795 3.234083 1.550862 0.000000 15 C 3.971299 3.618083 2.530038 1.560408 0.000000 16 C 4.001953 3.692237 3.520500 2.558551 1.396147 17 C 4.348000 4.612461 4.642125 3.830184 2.399568 18 C 4.699657 5.373522 5.025428 4.363775 2.805978 19 C 4.638193 5.290922 4.369605 3.850372 2.417999 20 C 4.272599 4.486857 3.129981 2.580329 1.394488 21 C 5.617236 4.625995 2.490413 1.477021 2.480146 22 C 6.768151 5.485092 3.508213 2.567718 3.708192 23 C 8.743275 7.113414 5.516348 4.729469 5.960991 24 C 8.945232 7.553366 5.586317 4.790433 5.882295 25 C 10.300451 8.971997 6.902144 6.157129 7.164809 26 C 11.394189 9.920625 7.996439 7.284321 8.372208 27 C 12.660372 11.244979 9.236946 8.547544 9.577538 28 C 12.942637 11.706905 9.525298 8.844317 9.743002 29 C 11.996342 10.921011 8.632134 7.946928 8.731928 30 C 10.656196 9.554551 7.293956 6.573858 7.396067 31 C 14.310786 13.109570 10.894398 10.235507 11.097036 32 H 1.081411 3.131007 4.455240 5.214453 4.711077 33 H 3.148582 1.080192 2.848658 3.354531 4.041214 34 H 4.213223 3.476587 3.752111 2.774960 2.171195 35 H 5.412845 6.287296 6.087861 5.451201 3.892426 36 H 5.901771 5.250818 2.937144 2.194540 2.702071 37 H 9.567420 7.824663 6.416793 5.676460 6.927614 38 H 11.351273 9.734938 8.014847 7.317448 8.494060 39 H 13.518378 12.017516 10.103183 9.430344 10.506787 40 H 12.400571 11.477373 9.107904 8.449822 9.109344 41 H 9.967939 9.032326 6.689783 5.971811 6.660474 42 H 3.761451 3.344269 1.088319 2.184186 2.840535 43 H 4.132087 2.785880 1.092759 2.156906 3.467257 16 17 18 19 20 16 C 0.000000 17 C 1.388249 0.000000 18 C 2.435143 1.396218 0.000000 19 C 2.784980 2.382438 1.380285 0.000000 20 C 2.395983 2.731505 2.384771 1.369315 0.000000 21 C 3.618024 4.776160 5.094814 4.359560 3.052340 22 C 4.639324 5.856269 6.295561 5.645268 4.385690 23 C 6.642426 7.908951 8.526328 8.007313 6.782291 24 C 6.752657 7.920618 8.319217 7.636001 6.439256 25 C 8.074886 9.172844 9.463137 8.710156 7.569616 26 C 9.201783 10.343605 10.726704 10.033397 8.878027 27 C 10.442022 11.533393 11.833803 11.090664 9.977889 28 C 10.691883 11.687426 11.825663 10.991487 9.952178 29 C 9.744264 10.669974 10.696333 9.801236 8.808017 30 C 8.406722 9.377186 9.464631 8.595335 7.547534 31 C 12.055968 13.012745 13.095246 12.236313 11.239559 32 H 4.639785 4.686159 4.858599 4.891231 4.800326 33 H 4.056755 5.136716 6.054989 6.014748 5.108688 34 H 1.083207 2.136587 3.404169 3.866970 3.393380 35 H 3.402970 2.142846 1.089165 2.176227 3.389958 36 H 3.991712 4.933136 4.949325 3.988896 2.740725 37 H 7.512830 8.792118 9.486645 9.029752 7.814167 38 H 9.228021 10.432628 10.946969 10.341592 9.151730 39 H 11.324160 12.443257 12.803333 12.097598 10.971246 40 H 10.163595 10.994787 10.887477 9.931876 9.024967 41 H 7.732015 8.627379 8.603708 7.672853 6.670331 42 H 4.038981 4.978717 5.062593 4.154958 2.933762 43 H 4.374990 5.592783 6.075104 5.439685 4.164766 21 22 23 24 25 21 C 0.000000 22 C 1.380027 0.000000 23 C 3.794657 2.431445 0.000000 24 C 3.530282 2.226006 1.403104 0.000000 25 C 4.806638 3.603137 2.544132 1.465269 0.000000 26 C 6.021280 4.725874 3.002770 2.501988 1.402797 27 C 7.222868 5.984620 4.386760 3.770854 2.422772 28 C 7.426882 6.336259 5.207007 4.263403 2.798275 29 C 6.485577 5.554462 4.963082 3.754594 2.422832 30 C 5.119421 4.171631 3.792483 2.478310 1.403416 31 C 8.803340 7.745765 6.605637 5.688013 4.222899 32 H 6.533198 7.740170 9.779380 9.931784 11.266462 33 H 4.651829 5.262357 6.572491 7.190430 8.629583 34 H 3.915763 4.709753 6.421453 6.752860 8.134654 35 H 6.147343 7.325834 9.531450 9.296836 10.396861 36 H 1.085003 2.084933 4.462167 3.870530 4.928647 37 H 4.841887 3.495229 1.081601 2.236705 2.927998 38 H 6.194380 4.833323 2.688874 2.736926 2.166076 39 H 8.155571 6.872024 5.038878 4.647157 3.406698 40 H 6.973012 6.200327 5.911572 4.624653 3.407453 41 H 4.494949 3.786515 4.071910 2.670253 2.149331 42 H 2.683838 3.809370 5.953875 5.780635 6.968589 43 H 2.784334 3.413891 5.049031 5.266664 6.580218 26 27 28 29 30 26 C 0.000000 27 C 1.384640 0.000000 28 C 2.411789 1.403418 0.000000 29 C 2.792084 2.430809 1.404107 0.000000 30 C 2.418456 2.791789 2.411550 1.383830 0.000000 31 C 3.713382 2.448857 1.424624 2.450679 3.713853 32 H 12.394193 13.643131 13.874171 12.881806 11.556050 33 H 9.462858 10.815497 11.394520 10.719544 9.354396 34 H 9.148221 10.440410 10.827213 9.991730 8.636167 35 H 11.665636 12.739234 12.682529 11.529511 10.338898 36 H 6.254807 7.331083 7.328820 6.238199 4.937199 37 H 2.860607 4.191002 5.246911 5.290761 4.308414 38 H 1.085032 2.130534 3.388752 3.877040 3.408428 39 H 2.147291 1.084332 2.158896 3.412492 3.876101 40 H 3.876656 3.412300 2.159215 1.084595 2.147412 41 H 3.397257 3.876108 3.398577 2.145843 1.084400 42 H 8.145389 9.299279 9.439631 8.448993 7.165430 43 H 7.553276 8.811148 9.209108 8.434833 7.113770 31 32 33 34 35 31 C 0.000000 32 H 15.228016 0.000000 33 H 12.807665 4.164190 0.000000 34 H 12.216617 4.935243 3.590074 0.000000 35 H 13.919034 5.387756 6.997454 4.274100 0.000000 36 H 8.643652 6.717107 5.448047 4.528424 5.948903 37 H 6.572067 10.621175 7.176088 7.186327 10.483832 38 H 4.577328 12.383528 9.171914 9.049327 11.910665 39 H 2.671289 14.521601 11.521360 11.255385 13.714743 40 H 2.673230 13.233915 11.362730 10.509913 11.665945 41 H 4.593503 10.819556 8.944138 8.074731 9.456271 42 H 10.759566 4.605779 3.834568 4.500051 6.087224 43 H 10.580871 5.162557 2.767904 4.406894 7.145013 36 37 38 39 40 36 H 0.000000 37 H 5.540893 0.000000 38 H 6.601127 2.178603 0.000000 39 H 8.330553 4.630303 2.454470 0.000000 40 H 6.568126 6.318441 4.961580 4.306546 0.000000 41 H 4.132362 4.798700 4.301487 4.960434 2.479982 42 H 2.718363 6.914529 8.293832 10.216951 8.813468 43 H 3.392908 5.857324 7.480076 9.613195 8.996879 41 42 43 41 H 0.000000 42 H 6.461415 0.000000 43 H 6.642803 1.781764 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): 0.3450011 0.0570273 0.0542957 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 2809.4639078882 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-17377.chk" B after Tr= -0.001661 0.000900 -0.000485 Rot= 1.000000 -0.000015 0.000005 0.000061 Ang= -0.01 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37002432. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 189. Iteration 1 A*A^-1 deviation from orthogonality is 1.55D-15 for 2582 1218. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 189. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2336 1455. Error on total polarization charges = 0.00971 SCF Done: E(RM06L) = -1754.61736563 A.U. after 8 cycles NFock= 8 Conv=0.79D-08 -V/T= 2.0065 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000382 0.000006576 -0.000018794 2 9 -0.000009266 -0.000002585 -0.000007037 3 9 -0.000013758 -0.000000402 -0.000011156 4 8 0.000017797 0.000048421 -0.000014064 5 1 -0.000019559 -0.000005560 0.000010795 6 7 0.000000680 0.000002274 -0.000000079 7 7 -0.000006316 -0.000004938 0.000011101 8 7 0.000010534 0.000013832 -0.000004820 9 7 -0.000003737 -0.000002823 0.000008880 10 7 0.000012251 0.000001688 -0.000007397 11 6 0.000006575 -0.000022606 0.000005983 12 6 -0.000000432 0.000006197 -0.000001649 13 6 0.000007806 0.000005987 -0.000003035 14 6 -0.000011042 -0.000070256 0.000036349 15 6 -0.000012886 0.000058910 -0.000047140 16 6 -0.000007471 -0.000021622 0.000003071 17 6 0.000023967 0.000012932 0.000020243 18 6 0.000000541 -0.000004790 -0.000002062 19 6 -0.000014463 -0.000011229 -0.000021396 20 6 0.000032952 -0.000018395 0.000040830 21 6 0.000010898 0.000005742 -0.000005679 22 6 0.000002401 -0.000004153 -0.000006374 23 6 -0.000007724 0.000000517 0.000021415 24 6 0.000000936 -0.000000087 -0.000010286 25 6 -0.000002057 0.000000189 -0.000003337 26 6 -0.000007080 0.000012346 0.000013583 27 6 0.000001413 0.000003552 -0.000014824 28 6 0.000008465 0.000007251 -0.000001653 29 6 0.000002731 -0.000012739 0.000000031 30 6 -0.000003988 0.000001708 0.000002372 31 6 -0.000030461 0.000003785 0.000008822 32 1 0.000002973 -0.000001691 -0.000001781 33 1 -0.000000221 -0.000008529 -0.000003996 34 1 0.000004405 -0.000001443 -0.000000516 35 1 0.000007983 0.000007073 -0.000002812 36 1 0.000000448 -0.000000388 -0.000000471 37 1 -0.000000673 -0.000000349 0.000004293 38 1 -0.000002153 -0.000004205 -0.000002951 39 1 -0.000003679 -0.000000683 0.000005788 40 1 -0.000001678 0.000007778 0.000000435 41 1 0.000000119 0.000002468 -0.000003760 42 1 -0.000002476 0.000000016 0.000000797 43 1 0.000005626 -0.000009766 0.000002281 ------------------------------------------------------------------- Cartesian Forces: Max 0.000070256 RMS 0.000014483 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000042529 RMS 0.000006801 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= -5.95D-08 DEPred=-6.78D-08 R= 8.76D-01 Trust test= 8.76D-01 RLast= 3.97D-03 DXMaxT set to 3.81D-01 ITU= 0 0 0 0 1 1 1 0 1 0 -1 1 0 Eigenvalues --- 0.00170 0.00588 0.00972 0.01112 0.01177 Eigenvalues --- 0.01236 0.01522 0.01580 0.01681 0.01780 Eigenvalues --- 0.01801 0.01826 0.02005 0.02040 0.02049 Eigenvalues --- 0.02117 0.02123 0.02127 0.02170 0.02172 Eigenvalues --- 0.02181 0.02192 0.02206 0.02207 0.02213 Eigenvalues --- 0.02231 0.02279 0.02295 0.02316 0.02359 Eigenvalues --- 0.02446 0.02479 0.02482 0.03186 0.03568 Eigenvalues --- 0.05030 0.05227 0.05514 0.06979 0.07280 Eigenvalues --- 0.08348 0.08548 0.09306 0.12622 0.13594 Eigenvalues --- 0.15787 0.15932 0.15992 0.15999 0.16000 Eigenvalues --- 0.16003 0.16005 0.16019 0.16047 0.16148 Eigenvalues --- 0.16503 0.17393 0.20614 0.22058 0.22659 Eigenvalues --- 0.22973 0.23359 0.23478 0.23554 0.23770 Eigenvalues --- 0.23984 0.24013 0.24683 0.24934 0.24971 Eigenvalues --- 0.25008 0.25042 0.25608 0.25910 0.26106 Eigenvalues --- 0.26519 0.28117 0.30449 0.32851 0.34134 Eigenvalues --- 0.34344 0.34712 0.34844 0.35049 0.35081 Eigenvalues --- 0.35140 0.35173 0.35290 0.35436 0.35597 Eigenvalues --- 0.35690 0.36112 0.36878 0.38341 0.38856 Eigenvalues --- 0.40235 0.40983 0.41439 0.41839 0.42291 Eigenvalues --- 0.43571 0.44196 0.44433 0.45178 0.45487 Eigenvalues --- 0.45854 0.46458 0.46661 0.46728 0.48774 Eigenvalues --- 0.48873 0.49915 0.50888 0.51149 0.52552 Eigenvalues --- 0.53231 0.53843 0.54576 0.54868 0.56068 Eigenvalues --- 0.59124 0.66146 1.22466 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 13 12 11 10 9 8 7 6 5 4 RFO step: Lambda=-7.79608379D-08. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. RFO-DIIS uses 5 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.24164 0.08850 -0.45646 0.03380 0.09252 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00034328 RMS(Int)= 0.00000006 Iteration 2 RMS(Cart)= 0.00000009 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.37604 -0.00000 0.00001 -0.00005 -0.00004 3.37600 R2 3.19182 0.00002 0.00002 0.00002 0.00004 3.19186 R3 2.55266 0.00001 -0.00000 0.00003 0.00003 2.55269 R4 2.59563 -0.00002 -0.00005 -0.00005 -0.00011 2.59552 R5 1.82742 0.00002 0.00004 0.00000 0.00004 1.82746 R6 2.67675 -0.00004 -0.00002 -0.00009 -0.00011 2.67664 R7 2.57149 -0.00001 0.00000 -0.00002 -0.00002 2.57147 R8 2.49915 -0.00001 -0.00001 0.00002 0.00001 2.49916 R9 2.57353 -0.00001 -0.00001 -0.00001 -0.00002 2.57351 R10 2.50386 0.00001 -0.00001 0.00002 0.00001 2.50386 R11 2.55150 0.00001 0.00000 -0.00001 -0.00000 2.55149 R12 2.72706 0.00000 -0.00001 0.00004 0.00003 2.72709 R13 2.54025 0.00001 -0.00001 0.00001 0.00000 2.54026 R14 2.53732 -0.00000 -0.00001 0.00002 0.00001 2.53732 R15 2.20885 -0.00001 -0.00001 -0.00000 -0.00001 2.20884 R16 2.04357 0.00000 0.00002 -0.00000 0.00002 2.04359 R17 2.04127 0.00000 0.00003 -0.00001 0.00002 2.04129 R18 2.93070 0.00001 -0.00004 0.00007 0.00004 2.93074 R19 2.05662 0.00000 0.00004 -0.00001 0.00002 2.05665 R20 2.06502 0.00001 0.00003 0.00000 0.00003 2.06505 R21 2.94874 0.00003 0.00004 0.00013 0.00017 2.94892 R22 2.79117 -0.00000 0.00001 -0.00007 -0.00006 2.79111 R23 2.63834 0.00000 0.00001 -0.00000 0.00001 2.63835 R24 2.63520 -0.00002 -0.00002 -0.00004 -0.00006 2.63514 R25 2.62341 -0.00001 -0.00000 -0.00001 -0.00001 2.62340 R26 2.04696 0.00000 0.00002 -0.00001 0.00001 2.04697 R27 2.63847 -0.00001 -0.00001 -0.00001 -0.00002 2.63845 R28 2.60836 -0.00001 -0.00002 -0.00000 -0.00003 2.60833 R29 2.05822 0.00000 0.00002 -0.00001 0.00001 2.05824 R30 2.58763 0.00002 0.00003 0.00004 0.00006 2.58769 R31 2.60787 0.00000 0.00001 0.00000 0.00001 2.60789 R32 2.05036 -0.00000 0.00002 -0.00001 0.00001 2.05037 R33 2.65148 -0.00000 -0.00000 -0.00000 -0.00000 2.65148 R34 2.04393 0.00000 0.00002 -0.00001 0.00002 2.04395 R35 2.76896 0.00000 -0.00002 0.00001 -0.00001 2.76895 R36 2.65090 0.00000 -0.00001 0.00001 0.00000 2.65091 R37 2.65207 -0.00000 -0.00000 -0.00001 -0.00001 2.65206 R38 2.61659 -0.00001 -0.00001 -0.00000 -0.00001 2.61658 R39 2.05041 0.00001 0.00004 -0.00001 0.00003 2.05044 R40 2.65208 -0.00000 -0.00000 -0.00000 -0.00000 2.65207 R41 2.04909 0.00001 0.00003 -0.00000 0.00002 2.04911 R42 2.65338 -0.00000 -0.00001 -0.00000 -0.00002 2.65336 R43 2.69215 0.00001 0.00002 0.00000 0.00003 2.69218 R44 2.61506 0.00000 0.00000 0.00001 0.00001 2.61507 R45 2.04959 0.00001 0.00003 -0.00000 0.00002 2.04961 R46 2.04922 0.00000 0.00002 -0.00000 0.00002 2.04923 A1 1.54882 0.00000 -0.00001 0.00002 0.00001 1.54883 A2 1.89612 0.00000 -0.00003 0.00005 0.00001 1.89613 A3 1.78269 -0.00000 -0.00000 -0.00001 -0.00002 1.78268 A4 1.77505 -0.00000 -0.00004 0.00004 -0.00001 1.77505 A5 1.91581 -0.00000 0.00004 -0.00004 -0.00000 1.91581 A6 2.10582 0.00000 -0.00002 0.00005 0.00003 2.10585 A7 2.25381 0.00000 -0.00002 -0.00001 -0.00003 2.25378 A8 1.95269 0.00000 -0.00001 0.00001 -0.00001 1.95268 A9 2.02157 0.00000 0.00003 -0.00002 0.00001 2.02159 A10 2.14702 -0.00000 -0.00002 0.00000 -0.00002 2.14700 A11 2.11454 -0.00000 -0.00001 0.00002 0.00000 2.11455 A12 1.92951 0.00000 -0.00003 0.00003 0.00001 1.92952 A13 2.21880 -0.00001 -0.00001 -0.00004 -0.00005 2.21875 A14 2.13486 0.00001 0.00004 0.00000 0.00004 2.13490 A15 1.94363 0.00001 -0.00002 0.00010 0.00008 1.94370 A16 1.88173 -0.00000 0.00004 -0.00004 -0.00000 1.88173 A17 1.91147 -0.00001 -0.00006 -0.00001 -0.00008 1.91140 A18 1.92823 -0.00001 -0.00002 -0.00002 -0.00003 1.92820 A19 1.88668 -0.00000 0.00004 -0.00001 0.00002 1.88670 A20 1.91209 0.00000 0.00003 -0.00002 0.00001 1.91211 A21 1.81914 0.00001 -0.00000 0.00008 0.00007 1.81921 A22 1.94311 -0.00001 -0.00000 -0.00000 -0.00001 1.94311 A23 1.95884 0.00000 0.00013 -0.00007 0.00006 1.95890 A24 1.89920 -0.00000 -0.00009 -0.00001 -0.00010 1.89910 A25 1.93115 -0.00001 -0.00005 -0.00003 -0.00008 1.93107 A26 1.91021 0.00001 0.00001 0.00004 0.00005 1.91026 A27 2.09003 -0.00003 -0.00002 -0.00009 -0.00011 2.08993 A28 2.12185 0.00001 -0.00002 0.00004 0.00003 2.12188 A29 2.06499 0.00002 0.00003 0.00005 0.00008 2.06507 A30 2.07757 -0.00001 -0.00002 -0.00002 -0.00003 2.07754 A31 2.12491 0.00000 0.00003 -0.00001 0.00002 2.12493 A32 2.07936 0.00001 -0.00002 0.00003 0.00001 2.07937 A33 2.06657 0.00000 0.00000 0.00000 0.00000 2.06657 A34 2.08700 -0.00001 -0.00002 -0.00001 -0.00002 2.08698 A35 2.12899 0.00001 0.00002 0.00000 0.00002 2.12901 A36 2.06299 -0.00000 -0.00002 -0.00001 -0.00003 2.06296 A37 2.07003 0.00001 0.00004 0.00003 0.00007 2.07010 A38 2.14950 -0.00000 -0.00002 -0.00002 -0.00004 2.14946 A39 2.09956 0.00001 0.00005 0.00003 0.00008 2.09963 A40 2.05443 0.00002 0.00003 0.00006 0.00009 2.05452 A41 2.09675 -0.00000 0.00002 -0.00001 0.00002 2.09677 A42 2.13034 -0.00002 -0.00005 -0.00005 -0.00011 2.13023 A43 2.23317 -0.00001 0.00006 -0.00009 -0.00003 2.23314 A44 2.04276 0.00000 -0.00001 0.00004 0.00004 2.04280 A45 2.00700 0.00000 -0.00005 0.00005 0.00000 2.00700 A46 1.96750 -0.00000 0.00002 -0.00001 0.00001 1.96751 A47 2.18604 -0.00000 0.00002 -0.00005 -0.00003 2.18601 A48 2.12819 0.00000 -0.00005 0.00007 0.00002 2.12821 A49 1.95271 -0.00001 -0.00001 -0.00002 -0.00002 1.95269 A50 2.09823 0.00001 0.00002 0.00000 0.00002 2.09825 A51 2.23220 0.00000 -0.00001 0.00002 0.00000 2.23220 A52 2.00287 0.00000 0.00002 -0.00000 0.00001 2.00288 A53 2.09910 -0.00000 -0.00002 0.00001 -0.00001 2.09909 A54 2.18120 -0.00000 0.00000 -0.00000 0.00000 2.18120 A55 2.11975 0.00000 -0.00002 0.00001 -0.00001 2.11975 A56 2.08573 0.00000 0.00002 -0.00000 0.00001 2.08574 A57 2.07770 -0.00000 0.00000 -0.00001 -0.00001 2.07770 A58 2.10704 0.00000 -0.00001 0.00001 0.00000 2.10705 A59 2.10378 -0.00000 -0.00001 -0.00001 -0.00002 2.10376 A60 2.07235 0.00000 0.00002 0.00000 0.00002 2.07237 A61 2.09044 0.00000 0.00001 -0.00001 0.00001 2.09045 A62 2.10073 0.00000 -0.00000 0.00001 0.00000 2.10073 A63 2.09201 -0.00000 -0.00001 -0.00000 -0.00001 2.09200 A64 2.09357 -0.00000 -0.00001 -0.00000 -0.00001 2.09356 A65 2.09394 0.00000 0.00000 0.00000 0.00000 2.09394 A66 2.09568 0.00000 0.00000 0.00000 0.00001 2.09568 A67 2.09025 0.00000 0.00000 0.00001 0.00001 2.09026 A68 2.09116 -0.00000 -0.00001 0.00000 -0.00001 2.09115 A69 2.10178 -0.00000 0.00000 -0.00001 -0.00000 2.10177 A70 2.10736 -0.00000 -0.00000 0.00000 -0.00000 2.10736 A71 2.07638 -0.00000 0.00001 0.00001 0.00001 2.07639 A72 2.09944 0.00000 -0.00000 -0.00001 -0.00001 2.09944 A73 3.14161 0.00000 0.00005 -0.00003 0.00001 3.14162 A74 3.14141 0.00002 0.00004 0.00070 0.00073 3.14214 D1 -0.01460 -0.00000 0.00001 -0.00007 -0.00006 -0.01466 D2 3.06962 -0.00000 -0.00009 0.00005 -0.00004 3.06958 D3 0.00533 0.00000 -0.00000 0.00007 0.00007 0.00539 D4 3.13745 0.00000 -0.00003 0.00007 0.00004 3.13749 D5 -2.98128 -0.00001 -0.00009 -0.00058 -0.00067 -2.98195 D6 -0.93671 -0.00001 -0.00020 -0.00055 -0.00075 -0.93746 D7 1.21139 -0.00000 -0.00010 -0.00055 -0.00064 1.21074 D8 0.00323 -0.00000 0.00004 -0.00012 -0.00008 0.00315 D9 3.13437 0.00000 -0.00003 0.00003 0.00000 3.13437 D10 -0.01170 -0.00000 -0.00002 0.00005 0.00002 -0.01168 D11 3.13377 0.00000 -0.00005 0.00007 0.00002 3.13379 D12 -0.01323 -0.00000 0.00002 -0.00009 -0.00008 -0.01331 D13 -3.03317 -0.00000 0.00007 -0.00011 -0.00004 -3.03321 D14 0.00620 0.00000 -0.00004 0.00013 0.00010 0.00630 D15 -3.12515 0.00000 0.00003 -0.00001 0.00002 -3.12513 D16 0.01659 0.00000 0.00000 0.00003 0.00003 0.01662 D17 -3.12866 0.00000 0.00003 0.00001 0.00004 -3.12863 D18 3.02319 0.00000 -0.00005 0.00005 -0.00000 3.02319 D19 -0.12207 0.00000 -0.00003 0.00003 0.00000 -0.12206 D20 1.72652 -0.00000 -0.00006 0.00001 -0.00005 1.72648 D21 -0.39147 0.00000 -0.00005 0.00000 -0.00005 -0.39152 D22 -2.47083 0.00000 -0.00007 0.00005 -0.00002 -2.47085 D23 -1.26730 -0.00000 -0.00001 0.00000 -0.00001 -1.26731 D24 2.89789 0.00000 0.00000 -0.00001 -0.00001 2.89788 D25 0.81853 0.00000 -0.00002 0.00004 0.00002 0.81855 D26 0.02001 0.00000 -0.00001 0.00005 0.00004 0.02005 D27 -3.06637 0.00000 0.00008 -0.00006 0.00002 -3.06635 D28 -0.01624 0.00000 0.00001 0.00000 0.00001 -0.01622 D29 3.13135 0.00000 0.00006 -0.00001 0.00005 3.13140 D30 1.18768 -0.00000 0.00002 0.00003 0.00005 1.18773 D31 -0.88706 0.00000 0.00007 0.00000 0.00007 -0.88699 D32 -2.98638 -0.00000 0.00014 -0.00002 0.00012 -2.98626 D33 -3.00485 -0.00000 0.00004 0.00004 0.00008 -3.00478 D34 1.20359 0.00000 0.00009 0.00001 0.00009 1.20369 D35 -0.89573 0.00000 0.00017 -0.00002 0.00015 -0.89559 D36 -0.91282 -0.00000 0.00009 0.00000 0.00009 -0.91273 D37 -2.98756 0.00000 0.00014 -0.00003 0.00010 -2.98745 D38 1.19630 0.00000 0.00021 -0.00006 0.00016 1.19646 D39 -0.08399 -0.00000 -0.00009 0.00009 -0.00001 -0.08400 D40 -3.10305 -0.00000 -0.00005 0.00003 -0.00003 -3.10308 D41 1.91128 0.00000 -0.00015 0.00017 0.00002 1.91130 D42 -1.10778 -0.00000 -0.00011 0.00011 -0.00000 -1.10778 D43 -2.25968 -0.00000 -0.00026 0.00015 -0.00011 -2.25979 D44 1.00445 -0.00000 -0.00022 0.00009 -0.00013 1.00431 D45 0.20831 0.00000 -0.00000 -0.00010 -0.00010 0.20821 D46 -2.95886 0.00000 0.00001 -0.00001 -0.00000 -2.95886 D47 -1.81563 -0.00000 -0.00005 -0.00013 -0.00018 -1.81581 D48 1.30039 -0.00000 -0.00004 -0.00004 -0.00008 1.30031 D49 2.37482 -0.00000 0.00009 -0.00012 -0.00003 2.37479 D50 -0.79235 0.00000 0.00010 -0.00003 0.00007 -0.79228 D51 -3.04076 0.00000 0.00005 0.00002 0.00007 -3.04069 D52 0.04459 -0.00000 -0.00004 0.00004 0.00001 0.04460 D53 -0.01773 0.00000 0.00001 0.00008 0.00009 -0.01765 D54 3.06762 0.00000 -0.00008 0.00010 0.00002 3.06764 D55 -0.01043 -0.00001 -0.00006 -0.00008 -0.00014 -0.01058 D56 3.06919 -0.00000 -0.00009 -0.00002 -0.00011 3.06908 D57 -3.03119 -0.00000 -0.00002 -0.00013 -0.00015 -3.03134 D58 0.04843 -0.00000 -0.00005 -0.00007 -0.00012 0.04831 D59 -3.13982 0.00000 -0.00008 0.00011 0.00003 -3.13979 D60 -0.03636 -0.00000 0.00004 -0.00003 0.00002 -0.03635 D61 0.05652 0.00000 -0.00000 0.00009 0.00009 0.05661 D62 -3.12320 0.00000 0.00012 -0.00004 0.00008 -3.12313 D63 -3.11988 -0.00000 0.00007 -0.00018 -0.00011 -3.11999 D64 0.05981 -0.00000 0.00002 -0.00017 -0.00015 0.05966 D65 0.06028 -0.00000 -0.00005 -0.00004 -0.00010 0.06019 D66 -3.04321 -0.00000 -0.00011 -0.00003 -0.00013 -3.04335 D67 -0.02949 0.00000 0.00001 0.00006 0.00007 -0.02942 D68 3.07215 0.00000 0.00007 0.00004 0.00011 3.07226 D69 3.05367 0.00000 0.00001 0.00006 0.00008 3.05374 D70 -0.02449 -0.00000 0.00004 0.00000 0.00004 -0.02445 D71 0.03387 0.00000 0.00010 0.00001 0.00011 0.03398 D72 3.11309 0.00000 -0.00001 0.00014 0.00013 3.11323 D73 -3.08260 0.00000 0.00009 -0.00008 0.00001 -3.08259 D74 -0.00337 0.00000 -0.00002 0.00005 0.00004 -0.00334 D75 0.00489 -0.00000 -0.00000 -0.00006 -0.00006 0.00483 D76 3.14017 -0.00000 -0.00006 -0.00004 -0.00010 3.14007 D77 -3.12634 -0.00000 0.00003 -0.00006 -0.00003 -3.12637 D78 0.00894 -0.00000 -0.00003 -0.00004 -0.00007 0.00887 D79 -3.08544 0.00000 0.00050 0.00003 0.00053 -3.08491 D80 0.05319 0.00000 0.00051 0.00002 0.00053 0.05372 D81 0.06280 0.00000 0.00056 0.00001 0.00056 0.06336 D82 -3.08176 0.00000 0.00057 -0.00000 0.00057 -3.08120 D83 3.14029 -0.00000 0.00001 -0.00001 -0.00001 3.14028 D84 0.00437 -0.00000 0.00004 -0.00002 0.00002 0.00439 D85 0.00165 -0.00000 -0.00001 -0.00000 -0.00001 0.00164 D86 -3.13427 -0.00000 0.00003 -0.00001 0.00002 -3.13425 D87 -3.14044 0.00000 -0.00000 0.00001 0.00001 -3.14043 D88 0.00153 0.00000 -0.00001 0.00001 -0.00000 0.00153 D89 -0.00174 0.00000 0.00001 -0.00000 0.00001 -0.00173 D90 3.14023 -0.00000 -0.00000 0.00000 0.00000 3.14023 D91 -0.00064 0.00000 -0.00000 0.00001 0.00001 -0.00063 D92 -3.14017 -0.00000 0.00002 -0.00001 0.00001 -3.14016 D93 3.13537 0.00000 -0.00004 0.00002 -0.00002 3.13536 D94 -0.00415 -0.00000 -0.00002 0.00000 -0.00001 -0.00417 D95 -0.00029 -0.00000 0.00001 -0.00002 -0.00001 -0.00030 D96 -3.14048 -0.00000 0.00001 -0.00003 -0.00002 -3.14050 D97 3.13925 -0.00000 -0.00001 -0.00000 -0.00002 3.13923 D98 -0.00094 -0.00000 -0.00001 -0.00001 -0.00002 -0.00096 D99 0.00020 0.00000 -0.00001 0.00002 0.00001 0.00021 D100 -3.14137 0.00000 -0.00001 -0.00000 -0.00001 -3.14139 D101 3.14039 0.00000 -0.00001 0.00003 0.00002 3.14041 D102 -0.00119 0.00000 -0.00002 0.00001 -0.00001 -0.00120 D103 0.00083 -0.00000 -0.00000 -0.00001 -0.00001 0.00081 D104 -3.14115 -0.00000 0.00001 -0.00001 -0.00000 -3.14115 D105 -3.14078 0.00000 0.00000 0.00001 0.00001 -3.14077 D106 0.00042 0.00000 0.00001 0.00001 0.00002 0.00045 Item Value Threshold Converged? Maximum Force 0.000043 0.000002 NO RMS Force 0.000007 0.000001 NO Maximum Displacement 0.001925 0.000006 NO RMS Displacement 0.000343 0.000004 NO Predicted change in Energy=-3.813578D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.175409 5.357425 7.775034 2 9 0 0.039362 7.367834 1.070577 3 9 0 2.829311 10.167516 4.824986 4 8 0 2.569301 5.935530 5.052414 5 1 0 1.619735 5.752530 5.047810 6 7 0 4.946174 6.168353 1.651959 7 7 0 4.798956 8.214888 2.635997 8 7 0 4.641491 7.222391 3.555110 9 7 0 1.773133 7.738435 8.786659 10 7 0 0.083352 9.097153 16.079783 11 6 0 4.981669 7.522359 1.521272 12 6 0 4.720502 6.019712 2.946553 13 6 0 4.279714 7.531753 4.917454 14 6 0 2.760126 7.335123 5.157090 15 6 0 1.972727 8.099920 4.047924 16 6 0 1.291122 7.382822 3.062818 17 6 0 0.697375 8.074103 2.015531 18 6 0 0.724569 9.467993 1.939885 19 6 0 1.426953 10.160011 2.905759 20 6 0 2.046203 9.486998 3.924922 21 6 0 2.370700 7.854661 6.483712 22 6 0 2.086560 7.135548 7.626793 23 6 0 1.805953 5.513029 9.415831 24 6 0 1.626218 6.854310 9.786442 25 6 0 1.295598 7.315306 11.137433 26 6 0 1.202453 6.420576 12.213828 27 6 0 0.890513 6.872905 13.484774 28 6 0 0.665244 8.241014 13.701822 29 6 0 0.757119 9.145081 12.631443 30 6 0 1.069662 8.681492 11.365583 31 6 0 0.345329 8.711244 15.008013 32 1 0 5.156678 8.018740 0.576579 33 1 0 4.611262 5.090754 3.486868 34 1 0 1.257298 6.300147 3.066517 35 1 0 0.163026 9.958230 1.145759 36 1 0 2.317930 8.932626 6.595302 37 1 0 1.725136 4.634379 10.041388 38 1 0 1.379068 5.360228 12.066191 39 1 0 0.821340 6.176285 14.312867 40 1 0 0.582774 10.201950 12.801751 41 1 0 1.143234 9.372237 10.532876 42 1 0 4.565381 8.563811 5.111663 43 1 0 4.819341 6.868598 5.598031 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.318072 0.000000 3 F 5.680435 5.451387 0.000000 4 O 2.811052 4.930224 4.246061 0.000000 5 H 2.811162 4.574403 4.583102 0.967050 0.000000 6 N 6.769548 5.084639 5.526528 4.155337 4.771782 7 N 6.438772 5.081513 3.533261 4.000738 4.689082 8 N 5.231387 5.231983 3.683795 2.862150 3.676908 9 N 2.618095 7.917148 4.765585 4.222432 4.236312 10 N 9.345113 15.108566 11.634278 11.737916 11.629764 11 C 7.188293 4.965218 4.748055 4.561415 5.183759 12 C 5.498213 5.220133 4.930456 3.011545 3.755186 13 C 4.161918 5.727645 3.009895 2.343428 3.202829 14 C 3.332688 4.909503 2.852636 1.416415 1.953723 15 C 4.631814 3.624700 2.369075 2.459570 2.575774 16 C 5.204726 2.352903 3.636726 2.772524 2.589600 17 C 6.537339 1.350828 4.101288 4.159359 3.928761 18 C 7.283589 2.373999 3.639104 5.056597 4.925971 19 C 6.880033 3.617949 2.376993 4.874354 4.904226 20 C 5.647427 4.082347 1.373491 3.762685 3.922882 21 C 2.818127 5.913896 2.882879 2.402316 2.654189 22 C 1.786503 6.872332 4.194595 2.881060 2.963413 23 C 1.689060 8.729514 6.617202 4.449788 4.378544 24 C 2.566718 8.874014 6.086116 4.913714 4.865039 25 C 3.989122 10.145072 7.094672 6.368167 6.295303 26 C 4.666887 11.243760 8.442820 7.306805 7.209177 27 C 6.045558 12.453180 9.466009 8.648797 8.542211 28 C 6.761842 12.676851 9.337710 9.151664 9.055139 29 C 6.320016 11.718678 8.141260 8.427746 8.352545 30 C 5.016388 10.429495 6.934266 7.045944 6.985389 31 C 8.180054 14.005374 10.582293 10.571877 10.468225 32 H 8.233366 5.182145 5.299324 5.573813 6.134947 33 H 4.938913 5.650294 5.544315 2.708171 3.438564 34 H 4.888944 2.570428 4.529898 2.407921 2.087286 35 H 8.316512 2.594436 4.548580 6.101985 5.919114 36 H 3.767511 6.177624 2.218216 3.380278 3.604888 37 H 2.421137 9.528329 7.684117 5.224506 5.118319 38 H 4.364424 11.257389 8.811825 7.137274 7.033455 39 H 6.726611 13.318766 10.487219 9.427052 9.309043 40 H 7.160572 12.080892 8.287152 9.066468 8.999790 41 H 4.978935 9.735054 6.004610 6.624205 6.589028 42 H 4.804833 6.184301 2.380755 3.300865 4.072371 43 H 3.743443 6.602672 3.929463 2.496196 3.433050 6 7 8 9 10 6 N 0.000000 7 N 2.275590 0.000000 8 N 2.196773 1.361842 0.000000 9 N 7.964753 6.871190 5.988563 0.000000 10 N 15.504419 14.274127 13.459525 7.608623 0.000000 11 C 1.360761 1.324987 2.083794 7.945264 15.440975 12 C 1.322496 2.218422 1.350193 6.763714 14.263784 13 C 3.600901 2.437485 1.443112 4.614803 12.027365 14 C 4.292564 3.359572 2.473577 3.782933 11.383105 15 C 4.279368 3.161381 2.852232 4.756691 12.220059 16 C 4.101812 3.630346 3.390142 5.755097 13.184802 17 C 4.670798 4.150634 4.318769 6.864263 14.114774 18 C 5.365862 4.319199 4.795202 7.139270 14.159287 19 C 5.467199 3.902138 4.402786 6.369368 13.284948 20 C 4.958790 3.295033 3.464207 5.173830 12.318498 21 C 5.729096 4.564110 3.759384 2.382049 9.942853 22 C 6.694139 5.781877 4.807683 1.344246 8.905829 23 C 8.400484 7.888235 6.731288 2.312870 7.760256 24 C 8.812631 7.940170 6.932306 1.342694 6.856888 25 C 10.228217 9.238895 8.288260 2.435820 5.391785 26 C 11.208575 10.386974 9.351112 3.715901 4.833432 27 C 12.528379 11.609169 10.620273 4.858029 3.511817 28 C 12.954594 11.812737 10.945497 5.063481 2.593505 29 C 12.122630 10.821767 10.058077 4.218211 3.513874 30 C 10.756287 9.504263 8.711511 2.834621 4.834177 31 C 14.353336 13.158569 12.322446 6.456797 1.168867 32 H 2.150509 2.099439 3.125898 8.884388 16.347812 33 H 2.154130 3.243366 2.132943 6.569093 13.969063 34 H 3.952992 4.049065 3.541471 5.920707 13.362129 35 H 6.123553 5.172224 5.774637 8.118083 14.959040 36 H 6.243838 4.727233 4.191254 2.554396 9.745552 37 H 9.116506 8.781129 7.568007 3.348405 7.685963 38 H 11.037823 10.429442 9.303201 4.070194 5.634928 39 H 13.315889 12.503064 11.463735 5.821100 3.492577 40 H 12.634359 11.183342 10.528596 4.858685 3.495067 41 H 10.178306 8.778637 8.096226 2.472925 5.653954 42 H 4.225254 2.511021 2.056224 4.688655 11.860552 43 H 4.009727 3.253699 2.080944 4.494814 11.715937 11 12 13 14 15 11 C 0.000000 12 C 2.087482 0.000000 13 C 3.467979 2.522898 0.000000 14 C 4.264913 3.234170 1.550882 0.000000 15 C 3.971307 3.618087 2.530037 1.560501 0.000000 16 C 4.001996 3.692186 3.520446 2.558559 1.396155 17 C 4.347860 4.612253 4.642031 3.830200 2.399544 18 C 4.699322 5.373222 5.025336 4.363834 2.805950 19 C 4.637889 5.290672 4.369542 3.850433 2.417930 20 C 4.272505 4.486776 3.129964 2.580406 1.394459 21 C 5.617240 4.626025 2.490335 1.476990 2.480241 22 C 6.768209 5.485197 3.508193 2.567674 3.708270 23 C 8.743376 7.113570 5.516351 4.729412 5.961060 24 C 8.945299 7.553491 5.586324 4.790389 5.882363 25 C 10.300511 8.972126 6.902169 6.157088 7.164862 26 C 11.394171 9.920673 7.996332 7.284249 8.372306 27 C 12.660360 11.245037 9.236868 8.547480 9.577624 28 C 12.942712 11.707054 9.525364 8.844299 9.743057 29 C 11.996496 10.921237 8.632330 7.946945 8.731944 30 C 10.656352 9.554777 7.294155 6.573869 7.396072 31 C 14.310879 13.109740 10.894492 10.235508 11.097102 32 H 1.081420 3.130997 4.455269 5.214583 4.711090 33 H 3.148566 1.080202 2.848681 3.354630 4.041254 34 H 4.213374 3.476610 3.752042 2.774917 2.171217 35 H 5.412374 6.286921 6.087741 5.451275 3.892415 36 H 5.901706 5.250790 2.937042 2.194540 2.702165 37 H 9.567539 7.824835 6.416801 5.676406 6.927689 38 H 11.351160 9.734880 8.014593 7.317322 8.494171 39 H 13.518326 12.017532 10.103040 9.430273 10.506908 40 H 12.400793 11.477666 9.108207 8.449875 9.109334 41 H 9.968181 9.032639 6.690131 5.971871 6.660439 42 H 3.761492 3.344279 1.088332 2.184189 2.840526 43 H 4.132035 2.785805 1.092775 2.156952 3.467304 16 17 18 19 20 16 C 0.000000 17 C 1.388242 0.000000 18 C 2.435138 1.396205 0.000000 19 C 2.784941 2.382394 1.380270 0.000000 20 C 2.396023 2.731553 2.384838 1.369347 0.000000 21 C 3.618098 4.776276 5.094993 4.359707 3.052413 22 C 4.639367 5.856362 6.295732 5.645406 4.385748 23 C 6.642435 7.909013 8.526482 8.007441 6.782347 24 C 6.752683 7.920714 8.319421 7.636175 6.439321 25 C 8.074898 9.172935 9.463352 8.710342 7.569674 26 C 9.201889 10.343816 10.727024 10.033640 8.878109 27 C 10.442110 11.533591 11.834124 11.090915 9.977969 28 C 10.691895 11.687528 11.825911 10.991712 9.952251 29 C 9.744193 10.669965 10.696483 9.801413 8.808073 30 C 8.406634 9.377153 9.464748 8.595481 7.547576 31 C 12.055990 13.012858 13.095513 12.236559 11.239647 32 H 4.639860 4.686046 4.858243 4.890906 4.800233 33 H 4.056689 5.136509 6.054731 6.014556 5.108658 34 H 1.083210 2.136588 3.404167 3.866934 3.393413 35 H 3.403004 2.142886 1.089173 2.176195 3.390009 36 H 3.991825 4.933312 4.949579 3.989115 2.740820 37 H 7.512839 8.792177 9.486797 9.029880 7.814227 38 H 9.228182 10.432909 10.947336 10.341843 9.151806 39 H 11.324311 12.443535 12.803726 12.097891 10.971349 40 H 10.163466 10.994699 10.887559 9.932022 9.025013 41 H 7.731844 8.627231 8.603718 7.672940 6.670351 42 H 4.038969 4.978686 5.062564 4.154948 2.933749 43 H 4.374936 5.592688 6.075035 5.439671 4.164806 21 22 23 24 25 21 C 0.000000 22 C 1.380033 0.000000 23 C 3.794667 2.431454 0.000000 24 C 3.530295 2.226005 1.403102 0.000000 25 C 4.806648 3.603128 2.544127 1.465265 0.000000 26 C 6.021265 4.725857 3.002773 2.501980 1.402799 27 C 7.222857 5.984601 4.386752 3.770844 2.422771 28 C 7.426908 6.336259 5.207000 4.263405 2.798281 29 C 6.485632 5.554472 4.963066 3.754596 2.422829 30 C 5.119474 4.171640 3.792469 2.478312 1.403411 31 C 8.803384 7.745780 6.605642 5.688029 4.222919 32 H 6.533209 7.740230 9.779484 9.931849 11.266516 33 H 4.651922 5.262536 6.572722 7.190637 8.629798 34 H 3.915788 4.709743 6.421398 6.752821 8.134598 35 H 6.147566 7.326070 9.531689 9.297131 10.397178 36 H 1.085009 2.084945 4.462191 3.870560 4.928675 37 H 4.841903 3.495246 1.081609 2.236712 2.928001 38 H 6.194320 4.833276 2.688864 2.736899 2.166076 39 H 8.155558 6.872013 5.038882 4.647157 3.406710 40 H 6.973095 6.200353 5.911565 4.624667 3.407460 41 H 4.495046 3.786550 4.071913 2.670279 2.149341 42 H 2.683661 3.809247 5.953786 5.780539 6.968511 43 H 2.784349 3.413976 5.049126 5.266786 6.580372 26 27 28 29 30 26 C 0.000000 27 C 1.384634 0.000000 28 C 2.411787 1.403416 0.000000 29 C 2.792070 2.430792 1.404098 0.000000 30 C 2.418449 2.791783 2.411554 1.383835 0.000000 31 C 3.713393 2.448871 1.424638 2.450688 3.713871 32 H 12.394176 13.643115 13.874235 12.881945 11.556191 33 H 9.462993 10.815644 11.394758 10.719853 9.354704 34 H 9.148268 10.440433 10.827151 9.991578 8.636000 35 H 11.666085 12.739692 12.682893 11.529748 10.339093 36 H 6.254800 7.331084 7.328870 6.238290 4.937289 37 H 2.860628 4.191003 5.246901 5.290735 4.308395 38 H 1.085047 2.130553 3.388770 3.877040 3.408427 39 H 2.147298 1.084345 2.158900 3.412487 3.876108 40 H 3.876654 3.412296 2.159213 1.084607 2.147424 41 H 3.397265 3.876109 3.398582 2.145848 1.084408 42 H 8.145151 9.299075 9.439603 8.449131 7.165571 43 H 7.553236 8.811154 9.209316 8.435218 7.114165 31 32 33 34 35 31 C 0.000000 32 H 15.228096 0.000000 33 H 12.807924 4.164176 0.000000 34 H 12.216562 4.935435 3.590042 0.000000 35 H 13.919421 5.387220 6.997136 4.274145 0.000000 36 H 8.643718 6.717046 5.448093 4.528489 5.949201 37 H 6.572067 10.621299 7.176332 7.186270 10.484073 38 H 4.577361 12.383424 9.171940 9.049441 11.911179 39 H 2.671298 14.521550 11.521464 11.255478 13.715291 40 H 2.673233 13.234116 11.363102 10.509701 11.666093 41 H 4.593518 10.819775 8.944526 8.074482 9.456329 42 H 10.759568 4.605835 3.834604 4.500023 6.087160 43 H 10.581110 5.162519 2.767858 4.406796 7.144915 36 37 38 39 40 36 H 0.000000 37 H 5.540924 0.000000 38 H 6.601069 2.178634 0.000000 39 H 8.330547 4.630319 2.454498 0.000000 40 H 6.568254 6.318421 4.961592 4.306549 0.000000 41 H 4.132513 4.798694 4.301497 4.960449 2.479986 42 H 2.718132 6.914450 8.293430 10.216667 8.813745 43 H 3.392907 5.857411 7.479823 9.613099 8.997406 41 42 43 41 H 0.000000 42 H 6.461749 0.000000 43 H 6.643393 1.781796 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): 0.3450157 0.0570263 0.0542949 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 2809.4606748874 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-17377.chk" B after Tr= -0.000430 0.000219 -0.000110 Rot= 1.000000 -0.000003 -0.000001 0.000014 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37002432. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2131. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 3394 688. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 2131. Iteration 1 A^-1*A deviation from orthogonality is 1.99D-15 for 1683 173. Error on total polarization charges = 0.00971 SCF Done: E(RM06L) = -1754.61736566 A.U. after 8 cycles NFock= 8 Conv=0.89D-08 -V/T= 2.0065 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000004354 -0.000002731 -0.000001463 2 9 -0.000002050 0.000000125 -0.000002056 3 9 0.000003899 0.000007366 0.000003968 4 8 -0.000002335 0.000022794 -0.000015289 5 1 0.000002184 -0.000001021 -0.000000132 6 7 0.000005945 0.000001048 0.000010538 7 7 0.000007148 -0.000002830 0.000006957 8 7 -0.000005421 0.000006902 0.000004010 9 7 -0.000001311 -0.000002801 0.000004810 10 7 -0.000016312 0.000001044 -0.000002947 11 6 -0.000003712 -0.000009556 -0.000007242 12 6 -0.000000798 -0.000007386 -0.000004408 13 6 0.000015883 -0.000000821 -0.000004055 14 6 0.000002516 -0.000027872 0.000013458 15 6 -0.000008442 0.000019613 -0.000022751 16 6 -0.000001697 -0.000012908 0.000001874 17 6 0.000009290 -0.000001594 0.000006460 18 6 0.000000791 0.000009967 -0.000003701 19 6 0.000000914 -0.000011605 -0.000001801 20 6 0.000002023 -0.000009983 -0.000000073 21 6 -0.000003757 0.000011513 0.000006960 22 6 -0.000002573 0.000003782 -0.000006623 23 6 -0.000009691 0.000000139 0.000018141 24 6 0.000002930 -0.000003086 -0.000012597 25 6 -0.000002563 -0.000002923 0.000001033 26 6 -0.000002803 0.000001852 0.000006408 27 6 -0.000003072 -0.000004900 -0.000002262 28 6 -0.000015527 0.000004598 0.000003567 29 6 -0.000002595 0.000000304 -0.000003976 30 6 0.000000310 0.000009193 0.000001992 31 6 0.000025479 0.000004877 -0.000000082 32 1 0.000001819 -0.000002758 0.000003952 33 1 0.000000262 -0.000000753 -0.000002845 34 1 0.000005039 0.000002973 0.000004428 35 1 0.000007634 -0.000000750 0.000001479 36 1 0.000001848 -0.000005753 -0.000002202 37 1 -0.000001787 0.000004354 -0.000000442 38 1 -0.000003289 0.000004885 0.000000111 39 1 -0.000003941 0.000004248 -0.000001589 40 1 -0.000000750 0.000000067 -0.000001619 41 1 0.000000150 -0.000001604 0.000000060 42 1 -0.000003503 -0.000007281 -0.000001331 43 1 -0.000002491 -0.000000726 0.000001280 ------------------------------------------------------------------- Cartesian Forces: Max 0.000027872 RMS 0.000007385 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000024979 RMS 0.000004574 Search for a local minimum. Step number 14 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 DE= -3.22D-08 DEPred=-3.81D-08 R= 8.43D-01 Trust test= 8.43D-01 RLast= 1.95D-03 DXMaxT set to 3.81D-01 ITU= 0 0 0 0 0 1 1 1 0 1 0 -1 1 0 Eigenvalues --- 0.00174 0.00591 0.00938 0.01037 0.01184 Eigenvalues --- 0.01205 0.01523 0.01580 0.01684 0.01786 Eigenvalues --- 0.01805 0.01827 0.01999 0.02041 0.02049 Eigenvalues --- 0.02086 0.02120 0.02127 0.02165 0.02170 Eigenvalues --- 0.02172 0.02187 0.02204 0.02208 0.02215 Eigenvalues --- 0.02234 0.02286 0.02300 0.02321 0.02362 Eigenvalues --- 0.02445 0.02479 0.02483 0.03426 0.04955 Eigenvalues --- 0.05126 0.05444 0.05577 0.06989 0.07303 Eigenvalues --- 0.08252 0.08550 0.09343 0.12651 0.13165 Eigenvalues --- 0.15692 0.15833 0.15970 0.15999 0.16001 Eigenvalues --- 0.16003 0.16005 0.16015 0.16050 0.16188 Eigenvalues --- 0.16447 0.17242 0.20433 0.22050 0.22448 Eigenvalues --- 0.22782 0.22985 0.23405 0.23531 0.23774 Eigenvalues --- 0.23978 0.24024 0.24706 0.24933 0.24966 Eigenvalues --- 0.25020 0.25046 0.25527 0.25968 0.26118 Eigenvalues --- 0.26512 0.28141 0.31031 0.33011 0.34097 Eigenvalues --- 0.34292 0.34697 0.34853 0.35040 0.35068 Eigenvalues --- 0.35141 0.35177 0.35277 0.35454 0.35602 Eigenvalues --- 0.35811 0.36114 0.37728 0.38323 0.38576 Eigenvalues --- 0.39735 0.40969 0.41443 0.41910 0.42292 Eigenvalues --- 0.43419 0.44207 0.44701 0.45173 0.45814 Eigenvalues --- 0.46220 0.46368 0.46666 0.46751 0.48869 Eigenvalues --- 0.49077 0.50564 0.50824 0.51137 0.53093 Eigenvalues --- 0.53430 0.53803 0.54711 0.54884 0.56176 Eigenvalues --- 0.59074 0.65857 1.22473 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 14 13 12 11 10 9 8 7 6 5 RFO step: Lambda=-3.62663434D-08. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. RFO-DIIS uses 4 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.07911 0.18904 -0.47383 0.20568 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00018629 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 3.37600 0.00001 -0.00001 0.00002 0.00001 3.37601 R2 3.19186 0.00001 0.00001 0.00003 0.00004 3.19191 R3 2.55269 0.00000 0.00001 0.00001 0.00002 2.55271 R4 2.59552 0.00001 -0.00002 -0.00002 -0.00004 2.59548 R5 1.82746 -0.00000 0.00001 -0.00000 0.00001 1.82747 R6 2.67664 -0.00002 -0.00003 -0.00006 -0.00008 2.67655 R7 2.57147 -0.00000 -0.00001 -0.00001 -0.00001 2.57145 R8 2.49916 -0.00001 0.00000 -0.00000 -0.00000 2.49915 R9 2.57351 -0.00000 -0.00001 -0.00000 -0.00001 2.57350 R10 2.50386 0.00000 0.00000 0.00001 0.00001 2.50387 R11 2.55149 0.00001 0.00000 0.00000 0.00001 2.55150 R12 2.72709 -0.00000 0.00001 -0.00000 0.00001 2.72709 R13 2.54026 0.00000 -0.00000 0.00000 0.00000 2.54026 R14 2.53732 -0.00000 0.00000 0.00001 0.00001 2.53733 R15 2.20884 0.00000 -0.00000 0.00000 -0.00000 2.20884 R16 2.04359 -0.00000 0.00000 -0.00000 -0.00000 2.04359 R17 2.04129 -0.00000 0.00000 -0.00001 -0.00000 2.04128 R18 2.93074 0.00000 0.00001 0.00002 0.00003 2.93077 R19 2.05665 -0.00001 0.00001 -0.00002 -0.00001 2.05664 R20 2.06505 -0.00000 0.00001 -0.00000 0.00001 2.06505 R21 2.94892 0.00001 0.00005 0.00006 0.00010 2.94902 R22 2.79111 0.00001 -0.00002 0.00002 0.00000 2.79111 R23 2.63835 -0.00001 0.00001 -0.00001 -0.00001 2.63834 R24 2.63514 -0.00001 -0.00002 -0.00002 -0.00004 2.63511 R25 2.62340 -0.00000 -0.00000 -0.00001 -0.00001 2.62339 R26 2.04697 -0.00000 0.00000 -0.00001 -0.00001 2.04696 R27 2.63845 0.00000 -0.00001 0.00001 0.00000 2.63845 R28 2.60833 -0.00001 -0.00001 -0.00002 -0.00002 2.60831 R29 2.05824 -0.00000 0.00000 -0.00001 -0.00001 2.05823 R30 2.58769 -0.00000 0.00001 0.00000 0.00002 2.58771 R31 2.60789 0.00001 -0.00000 0.00003 0.00002 2.60791 R32 2.05037 -0.00001 0.00000 -0.00001 -0.00001 2.05036 R33 2.65148 -0.00001 0.00000 -0.00002 -0.00002 2.65146 R34 2.04395 -0.00000 0.00000 -0.00001 -0.00000 2.04394 R35 2.76895 0.00001 -0.00000 0.00001 0.00001 2.76896 R36 2.65091 0.00000 0.00000 0.00001 0.00001 2.65091 R37 2.65206 0.00000 -0.00000 0.00000 0.00000 2.65206 R38 2.61658 -0.00000 -0.00000 -0.00001 -0.00001 2.61657 R39 2.05044 -0.00000 0.00001 -0.00001 -0.00000 2.05044 R40 2.65207 0.00000 -0.00000 0.00000 0.00000 2.65208 R41 2.04911 -0.00000 0.00001 -0.00000 0.00000 2.04912 R42 2.65336 0.00000 -0.00000 -0.00000 -0.00000 2.65336 R43 2.69218 -0.00000 0.00001 -0.00001 0.00000 2.69218 R44 2.61507 -0.00000 0.00000 -0.00000 -0.00000 2.61507 R45 2.04961 -0.00000 0.00001 -0.00000 0.00000 2.04961 R46 2.04923 -0.00000 0.00000 -0.00001 -0.00000 2.04923 A1 1.54883 0.00000 -0.00000 0.00002 0.00002 1.54885 A2 1.89613 0.00000 0.00000 0.00002 0.00002 1.89616 A3 1.78268 0.00000 -0.00001 0.00001 0.00000 1.78268 A4 1.77505 -0.00000 -0.00000 0.00001 0.00001 1.77506 A5 1.91581 -0.00000 -0.00000 -0.00001 -0.00001 1.91580 A6 2.10585 0.00000 0.00000 0.00001 0.00002 2.10587 A7 2.25378 0.00000 -0.00000 0.00000 -0.00000 2.25378 A8 1.95268 0.00001 -0.00001 0.00003 0.00002 1.95270 A9 2.02159 -0.00000 0.00001 -0.00001 -0.00001 2.02158 A10 2.14700 0.00000 -0.00001 0.00001 0.00001 2.14701 A11 2.11455 -0.00000 -0.00000 0.00000 0.00000 2.11455 A12 1.92952 -0.00000 0.00000 -0.00000 0.00000 1.92952 A13 2.21875 -0.00000 -0.00001 -0.00002 -0.00003 2.21872 A14 2.13490 0.00000 0.00001 0.00002 0.00003 2.13493 A15 1.94370 -0.00000 0.00002 0.00001 0.00003 1.94373 A16 1.88173 0.00000 -0.00000 -0.00000 -0.00000 1.88172 A17 1.91140 0.00000 -0.00002 0.00001 -0.00001 1.91139 A18 1.92820 -0.00000 -0.00001 -0.00002 -0.00003 1.92817 A19 1.88670 -0.00000 0.00000 -0.00001 -0.00000 1.88670 A20 1.91211 0.00000 0.00000 0.00001 0.00001 1.91212 A21 1.81921 -0.00000 0.00003 -0.00001 0.00001 1.81922 A22 1.94311 -0.00001 0.00003 -0.00011 -0.00008 1.94303 A23 1.95890 0.00001 -0.00003 0.00014 0.00011 1.95901 A24 1.89910 0.00000 -0.00002 -0.00003 -0.00005 1.89904 A25 1.93107 -0.00000 -0.00002 0.00001 -0.00001 1.93106 A26 1.91026 0.00000 0.00001 0.00000 0.00002 1.91028 A27 2.08993 -0.00002 -0.00002 -0.00008 -0.00010 2.08983 A28 2.12188 0.00001 -0.00000 0.00003 0.00003 2.12191 A29 2.06507 0.00001 0.00002 0.00005 0.00007 2.06514 A30 2.07754 -0.00000 -0.00001 -0.00002 -0.00003 2.07751 A31 2.12493 -0.00000 0.00001 -0.00003 -0.00002 2.12491 A32 2.07937 0.00001 -0.00000 0.00005 0.00005 2.07941 A33 2.06657 0.00000 0.00000 0.00001 0.00001 2.06658 A34 2.08698 -0.00000 -0.00001 -0.00001 -0.00001 2.08696 A35 2.12901 -0.00000 0.00001 0.00000 0.00001 2.12902 A36 2.06296 -0.00000 -0.00001 -0.00001 -0.00002 2.06293 A37 2.07010 0.00000 0.00002 0.00002 0.00004 2.07014 A38 2.14946 -0.00000 -0.00001 -0.00001 -0.00002 2.14944 A39 2.09963 0.00001 0.00002 0.00004 0.00006 2.09969 A40 2.05452 0.00001 0.00002 0.00005 0.00007 2.05459 A41 2.09677 -0.00000 0.00000 0.00001 0.00001 2.09678 A42 2.13023 -0.00001 -0.00002 -0.00006 -0.00008 2.13015 A43 2.23314 0.00002 -0.00004 0.00010 0.00005 2.23319 A44 2.04280 -0.00001 0.00003 -0.00006 -0.00003 2.04277 A45 2.00700 -0.00001 0.00002 -0.00005 -0.00003 2.00697 A46 1.96751 -0.00001 0.00001 -0.00004 -0.00003 1.96748 A47 2.18601 0.00001 -0.00003 0.00006 0.00004 2.18604 A48 2.12821 -0.00001 0.00002 -0.00003 -0.00001 2.12820 A49 1.95269 -0.00000 -0.00000 -0.00002 -0.00003 1.95266 A50 2.09825 0.00000 0.00000 0.00001 0.00002 2.09827 A51 2.23220 0.00000 0.00000 0.00001 0.00001 2.23221 A52 2.00288 0.00000 0.00000 0.00001 0.00001 2.00289 A53 2.09909 -0.00000 -0.00000 -0.00000 -0.00001 2.09908 A54 2.18120 -0.00000 0.00000 -0.00000 -0.00000 2.18120 A55 2.11975 0.00000 0.00000 0.00001 0.00001 2.11976 A56 2.08574 -0.00000 0.00000 -0.00000 -0.00000 2.08574 A57 2.07770 -0.00000 -0.00000 -0.00001 -0.00001 2.07768 A58 2.10705 0.00000 0.00000 0.00001 0.00001 2.10706 A59 2.10376 -0.00000 -0.00000 -0.00001 -0.00001 2.10374 A60 2.07237 -0.00000 0.00000 0.00000 0.00000 2.07237 A61 2.09045 -0.00000 0.00000 -0.00000 -0.00000 2.09045 A62 2.10073 0.00000 0.00000 0.00001 0.00001 2.10074 A63 2.09200 -0.00000 -0.00000 -0.00000 -0.00001 2.09199 A64 2.09356 -0.00000 -0.00000 -0.00000 -0.00001 2.09355 A65 2.09394 0.00000 0.00000 0.00000 0.00000 2.09395 A66 2.09568 0.00000 0.00000 0.00000 0.00000 2.09568 A67 2.09026 0.00000 0.00000 0.00001 0.00001 2.09027 A68 2.09115 -0.00000 -0.00000 -0.00000 -0.00000 2.09115 A69 2.10177 -0.00000 -0.00000 -0.00001 -0.00001 2.10177 A70 2.10736 0.00000 -0.00000 0.00000 -0.00000 2.10736 A71 2.07639 -0.00000 0.00000 -0.00001 -0.00000 2.07638 A72 2.09944 0.00000 -0.00000 0.00001 0.00000 2.09944 A73 3.14162 -0.00000 0.00000 -0.00001 -0.00001 3.14162 A74 3.14214 -0.00002 -0.00026 -0.00024 -0.00050 3.14164 D1 -0.01466 0.00000 -0.00003 0.00006 0.00003 -0.01463 D2 3.06958 -0.00000 0.00001 -0.00005 -0.00004 3.06954 D3 0.00539 -0.00000 0.00003 -0.00005 -0.00002 0.00537 D4 3.13749 0.00000 0.00002 0.00002 0.00004 3.13753 D5 -2.98195 0.00000 -0.00023 -0.00002 -0.00025 -2.98219 D6 -0.93746 -0.00000 -0.00023 -0.00012 -0.00035 -0.93781 D7 1.21074 -0.00000 -0.00021 -0.00009 -0.00030 1.21044 D8 0.00315 0.00000 -0.00006 0.00015 0.00008 0.00323 D9 3.13437 0.00000 0.00000 0.00001 0.00001 3.13438 D10 -0.01168 -0.00000 0.00004 -0.00010 -0.00006 -0.01174 D11 3.13379 -0.00000 0.00002 -0.00003 -0.00002 3.13377 D12 -0.01331 0.00000 -0.00003 0.00006 0.00003 -0.01328 D13 -3.03321 0.00000 -0.00003 0.00003 0.00001 -3.03320 D14 0.00630 -0.00000 0.00006 -0.00013 -0.00007 0.00623 D15 -3.12513 -0.00000 -0.00000 0.00000 0.00000 -3.12513 D16 0.01662 0.00000 -0.00000 0.00002 0.00002 0.01665 D17 -3.12863 -0.00000 0.00002 -0.00004 -0.00002 -3.12864 D18 3.02319 0.00000 -0.00001 0.00006 0.00005 3.02323 D19 -0.12206 0.00000 0.00001 -0.00000 0.00001 -0.12206 D20 1.72648 0.00000 -0.00001 0.00003 0.00002 1.72649 D21 -0.39152 0.00000 -0.00001 0.00005 0.00004 -0.39148 D22 -2.47085 -0.00000 -0.00000 0.00003 0.00003 -2.47083 D23 -1.26731 -0.00000 0.00000 -0.00001 -0.00001 -1.26732 D24 2.89788 0.00000 -0.00000 0.00001 0.00001 2.89789 D25 0.81855 -0.00000 0.00001 -0.00000 0.00000 0.81855 D26 0.02005 -0.00000 0.00002 -0.00005 -0.00003 0.02001 D27 -3.06635 0.00000 -0.00002 0.00005 0.00003 -3.06632 D28 -0.01622 -0.00000 0.00000 0.00001 0.00001 -0.01621 D29 3.13140 0.00000 0.00000 0.00001 0.00001 3.13141 D30 1.18773 -0.00001 0.00001 -0.00012 -0.00011 1.18762 D31 -0.88699 0.00000 -0.00002 0.00003 0.00000 -0.88699 D32 -2.98626 0.00000 -0.00002 0.00004 0.00002 -2.98624 D33 -3.00478 -0.00001 0.00002 -0.00013 -0.00012 -3.00489 D34 1.20369 0.00000 -0.00002 0.00001 -0.00000 1.20368 D35 -0.89559 0.00000 -0.00001 0.00003 0.00002 -0.89557 D36 -0.91273 -0.00001 0.00002 -0.00014 -0.00012 -0.91285 D37 -2.98745 0.00000 -0.00002 0.00001 -0.00001 -2.98746 D38 1.19646 0.00000 -0.00001 0.00002 0.00001 1.19647 D39 -0.08400 0.00001 -0.00003 0.00011 0.00008 -0.08392 D40 -3.10308 0.00000 -0.00002 0.00006 0.00004 -3.10304 D41 1.91130 -0.00000 0.00000 0.00001 0.00002 1.91132 D42 -1.10778 -0.00000 0.00001 -0.00003 -0.00002 -1.10780 D43 -2.25979 -0.00000 -0.00002 0.00000 -0.00002 -2.25981 D44 1.00431 -0.00000 -0.00002 -0.00004 -0.00006 1.00426 D45 0.20821 0.00000 -0.00008 0.00025 0.00016 0.20837 D46 -2.95886 0.00000 -0.00003 0.00019 0.00015 -2.95870 D47 -1.81581 0.00000 -0.00009 0.00018 0.00009 -1.81572 D48 1.30031 0.00000 -0.00004 0.00011 0.00008 1.30039 D49 2.37479 -0.00000 -0.00006 0.00021 0.00015 2.37494 D50 -0.79228 -0.00000 -0.00001 0.00015 0.00014 -0.79214 D51 -3.04069 -0.00000 0.00002 0.00002 0.00004 -3.04064 D52 0.04460 -0.00000 0.00000 0.00000 0.00000 0.04460 D53 -0.01765 0.00000 0.00001 0.00007 0.00008 -0.01757 D54 3.06764 0.00000 -0.00000 0.00004 0.00004 3.06768 D55 -0.01058 -0.00000 -0.00002 -0.00011 -0.00013 -0.01071 D56 3.06908 -0.00000 -0.00003 -0.00004 -0.00007 3.06900 D57 -3.03134 -0.00000 -0.00001 -0.00014 -0.00016 -3.03150 D58 0.04831 -0.00000 -0.00002 -0.00008 -0.00010 0.04821 D59 -3.13979 0.00000 0.00002 0.00003 0.00005 -3.13975 D60 -0.03635 0.00000 0.00001 -0.00000 0.00000 -0.03634 D61 0.05661 0.00000 0.00004 0.00005 0.00009 0.05670 D62 -3.12313 0.00000 0.00002 0.00002 0.00005 -3.12308 D63 -3.11999 -0.00000 -0.00003 -0.00008 -0.00012 -3.12011 D64 0.05966 -0.00000 -0.00004 -0.00007 -0.00012 0.05954 D65 0.06019 -0.00000 -0.00002 -0.00006 -0.00008 0.06011 D66 -3.04335 -0.00000 -0.00003 -0.00005 -0.00008 -3.04343 D67 -0.02942 0.00000 0.00001 0.00005 0.00006 -0.02936 D68 3.07226 0.00000 0.00002 0.00004 0.00006 3.07232 D69 3.05374 0.00000 -0.00000 0.00009 0.00009 3.05383 D70 -0.02445 0.00000 0.00001 0.00002 0.00003 -0.02441 D71 0.03398 0.00000 0.00000 0.00013 0.00014 0.03411 D72 3.11323 0.00000 0.00005 0.00002 0.00006 3.11329 D73 -3.08259 0.00000 -0.00005 0.00019 0.00015 -3.08244 D74 -0.00334 0.00000 -0.00000 0.00008 0.00007 -0.00327 D75 0.00483 0.00000 -0.00002 0.00003 0.00001 0.00484 D76 3.14007 0.00000 -0.00002 0.00004 0.00001 3.14008 D77 -3.12637 -0.00000 -0.00002 -0.00004 -0.00006 -3.12643 D78 0.00887 -0.00000 -0.00002 -0.00004 -0.00006 0.00881 D79 -3.08491 -0.00000 -0.00000 -0.00002 -0.00002 -3.08493 D80 0.05372 -0.00000 0.00000 -0.00003 -0.00003 0.05369 D81 0.06336 -0.00000 -0.00000 -0.00002 -0.00002 0.06334 D82 -3.08120 -0.00000 0.00000 -0.00003 -0.00003 -3.08123 D83 3.14028 0.00000 0.00000 -0.00001 -0.00000 3.14028 D84 0.00439 -0.00000 -0.00000 -0.00001 -0.00001 0.00438 D85 0.00164 0.00000 -0.00000 0.00001 0.00000 0.00164 D86 -3.13425 0.00000 -0.00001 0.00000 -0.00000 -3.13426 D87 -3.14043 -0.00000 -0.00000 0.00000 0.00000 -3.14043 D88 0.00153 -0.00000 -0.00000 0.00001 0.00000 0.00154 D89 -0.00173 -0.00000 0.00000 -0.00001 -0.00001 -0.00174 D90 3.14023 -0.00000 0.00000 -0.00001 -0.00001 3.14023 D91 -0.00063 -0.00000 -0.00000 -0.00000 -0.00001 -0.00064 D92 -3.14016 0.00000 0.00000 -0.00000 0.00000 -3.14016 D93 3.13536 -0.00000 0.00000 -0.00000 -0.00000 3.13536 D94 -0.00417 0.00000 0.00001 0.00000 0.00001 -0.00416 D95 -0.00030 0.00000 0.00001 0.00000 0.00001 -0.00029 D96 -3.14050 0.00000 0.00002 0.00001 0.00003 -3.14047 D97 3.13923 0.00000 0.00000 -0.00000 0.00000 3.13924 D98 -0.00096 0.00000 0.00001 0.00001 0.00002 -0.00094 D99 0.00021 -0.00000 -0.00001 -0.00001 -0.00001 0.00020 D100 -3.14139 -0.00000 -0.00000 0.00000 -0.00000 -3.14139 D101 3.14041 -0.00000 -0.00002 -0.00001 -0.00003 3.14038 D102 -0.00120 -0.00000 -0.00001 -0.00001 -0.00002 -0.00121 D103 0.00081 0.00000 0.00000 0.00001 0.00001 0.00083 D104 -3.14115 0.00000 0.00000 0.00001 0.00001 -3.14114 D105 -3.14077 -0.00000 -0.00000 0.00000 0.00000 -3.14077 D106 0.00045 -0.00000 0.00000 -0.00000 0.00000 0.00045 Item Value Threshold Converged? Maximum Force 0.000025 0.000002 NO RMS Force 0.000005 0.000001 NO Maximum Displacement 0.000833 0.000006 NO RMS Displacement 0.000186 0.000004 NO Predicted change in Energy=-1.788088D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.175637 5.357257 7.775215 2 9 0 0.039392 7.368004 1.070485 3 9 0 2.829144 10.167553 4.825191 4 8 0 2.569107 5.935489 5.052122 5 1 0 1.619530 5.752512 5.047730 6 7 0 4.946175 6.168468 1.651835 7 7 0 4.798962 8.214916 2.636037 8 7 0 4.641426 7.222357 3.555063 9 7 0 1.773101 7.738266 8.786686 10 7 0 0.082912 9.097334 16.079661 11 6 0 4.981660 7.522476 1.521250 12 6 0 4.720421 6.019727 2.946403 13 6 0 4.279629 7.531606 4.917431 14 6 0 2.760021 7.335006 5.157063 15 6 0 1.972686 8.099977 4.047897 16 6 0 1.291094 7.382897 3.062773 17 6 0 0.697455 8.074219 2.015457 18 6 0 0.724751 9.468107 1.939804 19 6 0 1.427061 10.160053 2.905768 20 6 0 2.046213 9.487042 3.925002 21 6 0 2.370634 7.854474 6.483725 22 6 0 2.086561 7.135361 7.626837 23 6 0 1.806168 5.512909 9.416029 24 6 0 1.626296 6.854191 9.786535 25 6 0 1.295646 7.315258 11.137502 26 6 0 1.202584 6.420609 12.213978 27 6 0 0.890620 6.873006 13.484889 28 6 0 0.665249 8.241115 13.701838 29 6 0 0.757035 9.145099 12.631383 30 6 0 1.069605 8.681443 11.365555 31 6 0 0.345341 8.711427 15.008002 32 1 0 5.156717 8.018933 0.576605 33 1 0 4.611148 5.090710 3.486607 34 1 0 1.257253 6.300226 3.066492 35 1 0 0.163360 9.958413 1.145620 36 1 0 2.317843 8.932432 6.595333 37 1 0 1.725506 4.634297 10.041657 38 1 0 1.379279 5.360266 12.066413 39 1 0 0.821515 6.176447 14.313040 40 1 0 0.582608 10.201968 12.801610 41 1 0 1.143117 9.372129 10.532795 42 1 0 4.565303 8.563639 5.111729 43 1 0 4.819236 6.868375 5.597954 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.318473 0.000000 3 F 5.680551 5.451422 0.000000 4 O 2.811477 4.930010 4.246114 0.000000 5 H 2.811521 4.574399 4.583151 0.967055 0.000000 6 N 6.769765 5.084621 5.526725 4.155320 4.771969 7 N 6.438881 5.081507 3.533463 4.000688 4.689188 8 N 5.231481 5.231926 3.683988 2.862118 3.677003 9 N 2.618074 7.917235 4.765513 4.222629 4.236342 10 N 9.345132 15.108535 11.634013 11.738187 11.629812 11 C 7.188464 4.965185 4.748240 4.561360 5.183894 12 C 5.498383 5.220052 4.930642 3.011528 3.755330 13 C 4.161910 5.727597 3.010089 2.343419 3.202854 14 C 3.332823 4.909484 2.852760 1.416371 1.953704 15 C 4.632127 3.624692 2.369087 2.459511 2.575845 16 C 5.205068 2.352912 3.636760 2.772330 2.589610 17 C 6.537714 1.350836 4.101311 4.159156 3.928768 18 C 7.283967 2.373998 3.639114 5.056438 4.926000 19 C 6.880315 3.617931 2.376990 4.874223 4.904230 20 C 5.647655 4.082392 1.373469 3.762625 3.922918 21 C 2.818167 5.913925 2.882933 2.402370 2.654144 22 C 1.786506 6.872465 4.194621 2.881267 2.963474 23 C 1.689084 8.729890 6.617249 4.450206 4.378844 24 C 2.566709 8.874221 6.086062 4.914018 4.865184 25 C 3.989126 10.145235 7.094538 6.368462 6.295427 26 C 4.666923 11.244020 8.442716 7.307181 7.209390 27 C 6.045589 12.453394 9.465848 8.649151 8.542392 28 C 6.761862 12.676952 9.337477 9.151949 9.055241 29 C 6.320012 11.718680 8.140988 8.427953 8.352565 30 C 5.016379 10.429522 6.934036 7.046148 6.985411 31 C 8.180076 14.005455 10.582023 10.572157 10.468321 32 H 8.233550 5.182146 5.299495 5.573753 6.135089 33 H 4.939121 5.650192 5.544518 2.708213 3.438730 34 H 4.889242 2.570482 4.529910 2.407638 2.087233 35 H 8.316936 2.594461 4.548559 6.101827 5.919163 36 H 3.767522 6.177598 2.218187 3.380281 3.604803 37 H 2.421167 9.528802 7.684169 5.224961 5.118686 38 H 4.364467 11.257741 8.811777 7.137706 7.033739 39 H 6.726655 13.319039 10.487077 9.427446 9.309271 40 H 7.160560 12.080800 8.286819 9.066619 8.999751 41 H 4.978909 9.734990 6.004343 6.624327 6.588970 42 H 4.804742 6.184260 2.380943 3.300837 4.072359 43 H 3.743335 6.602615 3.929658 2.496255 3.433077 6 7 8 9 10 6 N 0.000000 7 N 2.275583 0.000000 8 N 2.196778 1.361837 0.000000 9 N 7.964846 6.871209 5.988600 0.000000 10 N 15.504572 14.274130 13.459611 7.608632 0.000000 11 C 1.360753 1.324992 2.083801 7.945312 15.441025 12 C 1.322496 2.218412 1.350195 6.763799 14.263962 13 C 3.600909 2.437494 1.443114 4.614816 12.027440 14 C 4.292634 3.359627 2.473617 3.782961 11.383139 15 C 4.279425 3.161390 2.852240 4.756763 12.220037 16 C 4.101853 3.630357 3.390109 5.755154 13.184778 17 C 4.670731 4.150574 4.318675 6.864359 14.114753 18 C 5.365721 4.319076 4.795080 7.139411 14.159272 19 C 5.467108 3.902054 4.402702 6.369459 13.284862 20 C 4.958831 3.295051 3.464214 5.173855 12.318366 21 C 5.729153 4.564142 3.759405 2.382054 9.942855 22 C 6.694246 5.781923 4.807728 1.344248 8.905851 23 C 8.400721 7.888342 6.731406 2.312873 7.760265 24 C 8.812784 7.940214 6.932373 1.342698 6.856906 25 C 10.228361 9.238912 8.288320 2.435823 5.391795 26 C 11.208787 10.387031 9.351216 3.715916 4.833428 27 C 12.528570 11.609196 10.620359 4.858040 3.511819 28 C 12.954721 11.812714 10.945543 5.063488 2.593505 29 C 12.122694 10.821707 10.058082 4.218206 3.513878 30 C 10.756356 9.504221 8.711522 2.834617 4.834183 31 C 14.353449 13.158524 12.322479 6.456803 1.168866 32 H 2.150504 2.099443 3.125903 8.884428 16.347819 33 H 2.154111 3.243363 2.132961 6.569239 13.969358 34 H 3.953069 4.049077 3.541419 5.920700 13.362090 35 H 6.123337 5.172033 5.774468 8.118264 14.959061 36 H 6.243861 4.727240 4.191257 2.554370 9.745491 37 H 9.116771 8.781240 7.568127 3.348408 7.685981 38 H 11.038087 10.429537 9.303336 4.070207 5.634928 39 H 13.316118 12.503113 11.463844 5.821115 3.492573 40 H 12.634371 11.183241 10.528566 4.858674 3.495072 41 H 10.178317 8.778560 8.096198 2.472910 5.653960 42 H 4.225255 2.511026 2.056220 4.688597 11.860531 43 H 4.009719 3.253696 2.080944 4.494849 11.716109 11 12 13 14 15 11 C 0.000000 12 C 2.087477 0.000000 13 C 3.467994 2.522901 0.000000 14 C 4.264970 3.234215 1.550898 0.000000 15 C 3.971319 3.618118 2.530044 1.560554 0.000000 16 C 4.002006 3.692161 3.520399 2.558533 1.396152 17 C 4.347766 4.612141 4.641966 3.830183 2.399518 18 C 4.699142 5.373075 5.025281 4.363851 2.805918 19 C 4.637767 5.290574 4.369517 3.850456 2.417867 20 C 4.272517 4.486794 3.129983 2.580456 1.394438 21 C 5.617281 4.626061 2.490338 1.476990 2.480301 22 C 6.768283 5.485282 3.508196 2.567720 3.708405 23 C 8.743549 7.113775 5.516387 4.729552 5.961333 24 C 8.945391 7.553631 5.586344 4.790462 5.882511 25 C 10.300580 8.972268 6.902191 6.157144 7.164961 26 C 11.394295 9.920878 7.996381 7.284351 8.372467 27 C 12.660453 11.245228 9.236907 8.547560 9.577742 28 C 12.942743 11.707194 9.525385 8.844336 9.743095 29 C 11.996476 10.921320 8.632328 7.946939 8.731915 30 C 10.656346 9.554858 7.294153 6.573870 7.396065 31 C 14.310889 13.109872 10.894504 10.235536 11.097118 32 H 1.081420 3.130994 4.455283 5.214644 4.711102 33 H 3.148554 1.080200 2.848707 3.354692 4.041314 34 H 4.213416 3.476583 3.751936 2.774810 2.171199 35 H 5.412107 6.286721 6.087662 5.451292 3.892384 36 H 5.901713 5.250802 2.937052 2.194518 2.702137 37 H 9.567730 7.825060 6.416824 5.676557 6.928001 38 H 11.351333 9.735127 8.014654 7.317455 8.494395 39 H 13.518451 12.017757 10.103092 9.430375 10.507061 40 H 12.400720 11.477706 9.108187 8.449834 9.109236 41 H 9.968128 9.032665 6.690107 5.971828 6.660365 42 H 3.761505 3.344277 1.088327 2.184179 2.840490 43 H 4.132040 2.785802 1.092778 2.156965 3.467329 16 17 18 19 20 16 C 0.000000 17 C 1.388238 0.000000 18 C 2.435140 1.396207 0.000000 19 C 2.784912 2.382369 1.380259 0.000000 20 C 2.396053 2.731589 2.384875 1.369355 0.000000 21 C 3.618107 4.776319 5.095091 4.359794 3.052472 22 C 4.639474 5.856505 6.295917 5.645547 4.385842 23 C 6.642741 7.909362 8.526839 8.007695 6.782531 24 C 6.752841 7.920913 8.319647 7.636320 6.439394 25 C 8.075013 9.173089 9.463526 8.710429 7.569686 26 C 9.202085 10.344051 10.727264 10.033773 8.878166 27 C 10.442263 11.533780 11.834316 11.090999 9.977976 28 C 10.691956 11.687617 11.826009 10.991716 9.952182 29 C 9.744171 10.669968 10.696506 9.801361 8.807950 30 C 8.406632 9.377182 9.464805 8.595467 7.547488 31 C 12.056033 13.012925 13.095583 12.236531 11.239547 32 H 4.639893 4.685975 4.858058 4.890780 4.800244 33 H 4.056663 5.136399 6.054608 6.014485 5.108700 34 H 1.083206 2.136609 3.404182 3.866902 3.393419 35 H 3.403020 2.142910 1.089169 2.176171 3.390028 36 H 3.991772 4.933299 4.949629 3.989165 2.740810 37 H 7.513211 8.792601 9.487215 9.030170 7.814439 38 H 9.228453 10.433223 10.947647 10.342034 9.151920 39 H 11.324510 12.443773 12.803959 12.098003 10.971384 40 H 10.163368 10.994617 10.887496 9.931896 9.024822 41 H 7.731763 8.627180 8.603705 7.672874 6.670211 42 H 4.038913 4.978622 5.062510 4.154921 2.933736 43 H 4.374890 5.592622 6.074988 5.439658 4.164835 21 22 23 24 25 21 C 0.000000 22 C 1.380046 0.000000 23 C 3.794728 2.431497 0.000000 24 C 3.530320 2.226027 1.403092 0.000000 25 C 4.806662 3.603148 2.544124 1.465273 0.000000 26 C 6.021304 4.725901 3.002791 2.502000 1.402803 27 C 7.222881 5.984636 4.386766 3.770861 2.422779 28 C 7.426910 6.336282 5.207012 4.263423 2.798291 29 C 6.485609 5.554473 4.963063 3.754602 2.422829 30 C 5.119455 4.171640 3.792465 2.478318 1.403412 31 C 8.803379 7.745800 6.605656 5.688047 4.222930 32 H 6.533251 7.740306 9.779660 9.931934 11.266569 33 H 4.651990 5.262665 6.572990 7.190848 8.630026 34 H 3.915710 4.709772 6.421666 6.752929 8.134677 35 H 6.147681 7.326288 9.532103 9.297408 10.397406 36 H 1.085005 2.084936 4.462206 3.870542 4.928635 37 H 4.841964 3.495288 1.081608 2.236707 2.928004 38 H 6.194374 4.833326 2.688879 2.736909 2.166071 39 H 8.155595 6.872057 5.038903 4.647178 3.406719 40 H 6.973051 6.200341 5.911560 4.624670 3.407458 41 H 4.495002 3.786530 4.071902 2.670276 2.149338 42 H 2.683628 3.809188 5.953720 5.780466 6.968433 43 H 2.784356 3.413966 5.049115 5.266809 6.580424 26 27 28 29 30 26 C 0.000000 27 C 1.384630 0.000000 28 C 2.411784 1.403418 0.000000 29 C 2.792057 2.430786 1.404096 0.000000 30 C 2.418444 2.791784 2.411559 1.383835 0.000000 31 C 3.713392 2.448876 1.424639 2.450689 3.713876 32 H 12.394283 13.643186 13.874235 12.881892 11.556160 33 H 9.463294 10.815939 11.395004 10.720036 9.354876 34 H 9.148441 10.440569 10.827193 9.991530 8.635963 35 H 11.666387 12.739945 12.683045 11.529818 10.339197 36 H 6.254776 7.331042 7.328807 6.238209 4.937217 37 H 2.860653 4.191026 5.246924 5.290742 4.308399 38 H 1.085046 2.130551 3.388769 3.877028 3.408419 39 H 2.147299 1.084346 2.158898 3.412480 3.876110 40 H 3.876642 3.412291 2.159209 1.084608 2.147421 41 H 3.397260 3.876109 3.398586 2.145851 1.084407 42 H 8.145084 9.298996 9.439514 8.449035 7.165481 43 H 7.553306 8.811230 9.209396 8.435287 7.114223 31 32 33 34 35 31 C 0.000000 32 H 15.228069 0.000000 33 H 12.808170 4.164162 0.000000 34 H 12.216592 4.935515 3.589991 0.000000 35 H 13.919544 5.386926 6.996968 4.274188 0.000000 36 H 8.643646 6.717051 5.448142 4.528363 5.949269 37 H 6.572094 10.621496 7.176623 7.186620 10.484559 38 H 4.577363 12.383587 9.172279 9.049696 11.911555 39 H 2.671299 14.521652 11.521797 11.255667 13.715589 40 H 2.673233 13.234004 11.363246 10.509579 11.666070 41 H 4.593522 10.819697 8.944638 8.074360 9.456358 42 H 10.759467 4.605847 3.834626 4.499914 6.087078 43 H 10.581190 5.162521 2.767883 4.406679 7.144844 36 37 38 39 40 36 H 0.000000 37 H 5.540937 0.000000 38 H 6.601060 2.178655 0.000000 39 H 8.330514 4.630350 2.454504 0.000000 40 H 6.568153 6.318426 4.961581 4.306544 0.000000 41 H 4.132423 4.798691 4.301488 4.960450 2.479985 42 H 2.718118 6.914360 8.293369 10.216593 8.813640 43 H 3.392944 5.857369 7.479883 9.613182 8.997473 41 42 43 41 H 0.000000 42 H 6.461653 0.000000 43 H 6.643439 1.781802 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): 0.3450084 0.0570258 0.0542937 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2809.4420693327 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-17377.chk" B after Tr= 0.000115 -0.000025 0.000002 Rot= 1.000000 -0.000000 0.000001 -0.000003 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37002432. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 548. Iteration 1 A*A^-1 deviation from orthogonality is 2.16D-15 for 2153 1846. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 548. Iteration 1 A^-1*A deviation from orthogonality is 2.13D-15 for 2439 1995. Error on total polarization charges = 0.00971 SCF Done: E(RM06L) = -1754.61736568 A.U. after 7 cycles NFock= 7 Conv=0.86D-08 -V/T= 2.0065 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000490 -0.000004386 -0.000005940 2 9 0.000003358 0.000001818 -0.000000034 3 9 0.000012304 0.000005949 0.000007322 4 8 -0.000005718 -0.000001884 0.000008891 5 1 0.000008968 0.000000834 0.000002567 6 7 -0.000004861 -0.000002688 0.000009188 7 7 0.000000431 0.000002567 0.000002380 8 7 -0.000007470 -0.000000525 0.000002713 9 7 -0.000001993 0.000000377 0.000003519 10 7 0.000001069 0.000004497 0.000002984 11 6 0.000006587 -0.000002950 -0.000000364 12 6 0.000005314 -0.000010203 -0.000003773 13 6 0.000010953 -0.000002416 -0.000003425 14 6 0.000002694 -0.000004540 -0.000004996 15 6 0.000000035 0.000000116 0.000001709 16 6 0.000001336 -0.000001778 -0.000003793 17 6 -0.000002096 -0.000004689 -0.000001269 18 6 0.000001357 0.000007004 -0.000002749 19 6 0.000008830 -0.000003383 0.000004281 20 6 -0.000012697 -0.000004456 -0.000015285 21 6 -0.000004611 0.000001418 0.000008180 22 6 -0.000000605 0.000002794 -0.000000800 23 6 -0.000002548 0.000002182 0.000003913 24 6 0.000001334 0.000001607 -0.000010357 25 6 -0.000001607 -0.000002293 0.000002423 26 6 -0.000003331 -0.000000399 -0.000001670 27 6 -0.000001859 -0.000002775 0.000001883 28 6 0.000000325 0.000005368 0.000005951 29 6 -0.000000841 0.000004682 -0.000003434 30 6 -0.000001463 0.000006566 0.000000655 31 6 -0.000009188 -0.000001335 -0.000009961 32 1 0.000001851 -0.000002404 0.000004058 33 1 -0.000000084 -0.000000027 0.000000393 34 1 0.000002985 0.000003557 0.000001197 35 1 0.000004749 -0.000002730 0.000000144 36 1 0.000000550 -0.000003094 -0.000001776 37 1 -0.000002639 0.000002815 -0.000001663 38 1 -0.000003536 0.000004086 0.000000753 39 1 -0.000003178 0.000004122 -0.000002534 40 1 -0.000000010 -0.000000335 -0.000001578 41 1 -0.000000350 -0.000000889 0.000000097 42 1 -0.000000669 -0.000003235 -0.000000197 43 1 -0.000003189 0.000001058 0.000000396 ------------------------------------------------------------------- Cartesian Forces: Max 0.000015285 RMS 0.000004471 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000018969 RMS 0.000003258 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= -1.11D-08 DEPred=-1.79D-08 R= 6.20D-01 Trust test= 6.20D-01 RLast= 1.00D-03 DXMaxT set to 3.81D-01 ITU= 0 0 0 0 0 0 1 1 1 0 1 0 -1 1 0 Eigenvalues --- 0.00198 0.00587 0.00909 0.01032 0.01186 Eigenvalues --- 0.01191 0.01528 0.01580 0.01684 0.01787 Eigenvalues --- 0.01805 0.01827 0.02000 0.02041 0.02049 Eigenvalues --- 0.02067 0.02120 0.02127 0.02155 0.02170 Eigenvalues --- 0.02172 0.02188 0.02206 0.02209 0.02216 Eigenvalues --- 0.02237 0.02287 0.02304 0.02350 0.02387 Eigenvalues --- 0.02450 0.02479 0.02484 0.03603 0.04959 Eigenvalues --- 0.05230 0.05514 0.06379 0.06990 0.07355 Eigenvalues --- 0.08269 0.08552 0.09310 0.12644 0.13307 Eigenvalues --- 0.15677 0.15836 0.15978 0.15999 0.16002 Eigenvalues --- 0.16003 0.16005 0.16026 0.16103 0.16222 Eigenvalues --- 0.16367 0.17711 0.20390 0.22004 0.22250 Eigenvalues --- 0.22829 0.22983 0.23464 0.23631 0.23958 Eigenvalues --- 0.24028 0.24057 0.24840 0.24953 0.24969 Eigenvalues --- 0.25012 0.25062 0.25500 0.26068 0.26145 Eigenvalues --- 0.26552 0.28786 0.32160 0.33372 0.34182 Eigenvalues --- 0.34266 0.34671 0.34856 0.35023 0.35072 Eigenvalues --- 0.35141 0.35181 0.35264 0.35458 0.35611 Eigenvalues --- 0.35860 0.36136 0.37400 0.38130 0.39195 Eigenvalues --- 0.40277 0.41099 0.41461 0.41916 0.42294 Eigenvalues --- 0.43412 0.44428 0.44742 0.45196 0.45824 Eigenvalues --- 0.46314 0.46600 0.46672 0.47064 0.48871 Eigenvalues --- 0.48909 0.50839 0.51122 0.51631 0.52947 Eigenvalues --- 0.53241 0.54277 0.54989 0.55445 0.56415 Eigenvalues --- 0.58871 0.65596 1.22576 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 15 14 13 12 11 10 9 8 7 6 RFO step: Lambda=-6.18332060D-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: 1.05232 -0.28458 0.23227 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00020783 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 3.37601 0.00000 0.00001 0.00000 0.00001 3.37602 R2 3.19191 -0.00000 -0.00001 0.00001 0.00000 3.19191 R3 2.55271 -0.00000 -0.00001 0.00000 -0.00000 2.55271 R4 2.59548 0.00001 0.00002 0.00001 0.00003 2.59551 R5 1.82747 -0.00001 -0.00001 -0.00000 -0.00001 1.82746 R6 2.67655 -0.00000 0.00002 -0.00003 -0.00001 2.67655 R7 2.57145 0.00000 0.00000 -0.00000 0.00000 2.57145 R8 2.49915 -0.00001 -0.00000 -0.00001 -0.00001 2.49914 R9 2.57350 -0.00000 0.00000 -0.00000 -0.00000 2.57350 R10 2.50387 -0.00000 -0.00000 0.00000 -0.00000 2.50387 R11 2.55150 0.00000 0.00000 0.00001 0.00001 2.55151 R12 2.72709 -0.00001 -0.00001 -0.00001 -0.00002 2.72707 R13 2.54026 -0.00000 -0.00000 -0.00000 -0.00000 2.54026 R14 2.53733 -0.00001 -0.00000 -0.00001 -0.00001 2.53732 R15 2.20884 0.00000 0.00000 0.00000 0.00000 2.20884 R16 2.04359 -0.00000 -0.00000 -0.00000 -0.00000 2.04358 R17 2.04128 -0.00000 -0.00000 0.00000 -0.00000 2.04128 R18 2.93077 -0.00000 -0.00001 0.00000 -0.00001 2.93076 R19 2.05664 -0.00000 -0.00001 -0.00000 -0.00001 2.05663 R20 2.06505 -0.00000 -0.00001 -0.00000 -0.00001 2.06504 R21 2.94902 0.00000 -0.00004 0.00004 0.00000 2.94902 R22 2.79111 -0.00000 0.00001 -0.00001 0.00001 2.79111 R23 2.63834 0.00000 -0.00000 0.00000 -0.00000 2.63834 R24 2.63511 0.00000 0.00001 -0.00001 -0.00000 2.63511 R25 2.62339 0.00000 0.00000 -0.00000 0.00000 2.62339 R26 2.04696 -0.00000 -0.00000 -0.00001 -0.00001 2.04696 R27 2.63845 0.00000 0.00001 0.00000 0.00001 2.63845 R28 2.60831 0.00000 0.00001 -0.00001 0.00000 2.60831 R29 2.05823 -0.00000 -0.00000 -0.00000 -0.00001 2.05822 R30 2.58771 -0.00001 -0.00001 -0.00000 -0.00001 2.58769 R31 2.60791 -0.00001 -0.00000 -0.00001 -0.00001 2.60790 R32 2.05036 -0.00000 -0.00000 -0.00000 -0.00001 2.05036 R33 2.65146 -0.00000 0.00000 -0.00000 -0.00000 2.65146 R34 2.04394 -0.00000 -0.00000 -0.00000 -0.00001 2.04394 R35 2.76896 0.00000 0.00000 0.00000 0.00001 2.76897 R36 2.65091 -0.00000 -0.00000 -0.00000 -0.00000 2.65091 R37 2.65206 0.00000 0.00000 0.00000 0.00000 2.65207 R38 2.61657 -0.00000 0.00000 -0.00000 -0.00000 2.61657 R39 2.05044 -0.00000 -0.00001 0.00000 -0.00001 2.05043 R40 2.65208 0.00000 0.00000 0.00000 0.00000 2.65208 R41 2.04912 -0.00000 -0.00001 -0.00000 -0.00001 2.04911 R42 2.65336 0.00000 0.00000 0.00000 0.00000 2.65336 R43 2.69218 -0.00000 -0.00001 -0.00000 -0.00001 2.69217 R44 2.61507 -0.00000 -0.00000 -0.00000 -0.00000 2.61507 R45 2.04961 -0.00000 -0.00001 0.00000 -0.00000 2.04961 R46 2.04923 -0.00000 -0.00000 -0.00000 -0.00000 2.04923 A1 1.54885 -0.00001 -0.00000 -0.00001 -0.00001 1.54884 A2 1.89616 0.00000 -0.00000 0.00000 0.00000 1.89616 A3 1.78268 0.00000 0.00000 0.00001 0.00001 1.78269 A4 1.77506 -0.00000 0.00000 -0.00001 -0.00001 1.77505 A5 1.91580 0.00000 -0.00000 0.00001 0.00001 1.91581 A6 2.10587 -0.00000 -0.00001 -0.00001 -0.00002 2.10585 A7 2.25378 0.00000 0.00001 -0.00000 0.00001 2.25379 A8 1.95270 -0.00001 0.00000 -0.00001 -0.00001 1.95269 A9 2.02158 0.00000 -0.00000 0.00000 -0.00000 2.02158 A10 2.14701 0.00000 0.00000 0.00001 0.00001 2.14702 A11 2.11455 -0.00000 -0.00000 -0.00001 -0.00001 2.11454 A12 1.92952 -0.00000 -0.00000 -0.00001 -0.00001 1.92951 A13 2.21872 0.00000 0.00001 -0.00000 0.00001 2.21873 A14 2.13493 0.00000 -0.00001 0.00002 0.00001 2.13494 A15 1.94373 -0.00001 -0.00002 -0.00002 -0.00004 1.94369 A16 1.88172 0.00000 -0.00000 0.00001 0.00001 1.88173 A17 1.91139 0.00000 0.00002 0.00001 0.00003 1.91142 A18 1.92817 0.00000 0.00001 -0.00001 -0.00000 1.92817 A19 1.88670 0.00000 -0.00001 0.00000 -0.00000 1.88670 A20 1.91212 -0.00000 -0.00000 0.00001 0.00001 1.91213 A21 1.81922 -0.00000 -0.00002 -0.00001 -0.00002 1.81920 A22 1.94303 0.00001 -0.00000 0.00004 0.00003 1.94306 A23 1.95901 -0.00001 -0.00001 -0.00002 -0.00003 1.95898 A24 1.89904 -0.00001 0.00002 -0.00003 -0.00001 1.89904 A25 1.93106 0.00001 0.00002 0.00001 0.00003 1.93108 A26 1.91028 0.00000 -0.00001 0.00001 -0.00000 1.91028 A27 2.08983 0.00000 0.00002 -0.00001 0.00001 2.08984 A28 2.12191 -0.00000 -0.00000 -0.00001 -0.00001 2.12190 A29 2.06514 -0.00000 -0.00002 0.00001 -0.00001 2.06513 A30 2.07751 0.00000 0.00001 -0.00001 -0.00000 2.07751 A31 2.12491 -0.00000 -0.00001 -0.00001 -0.00002 2.12489 A32 2.07941 0.00000 0.00000 0.00002 0.00002 2.07943 A33 2.06658 0.00000 -0.00000 0.00001 0.00001 2.06659 A34 2.08696 -0.00000 0.00000 -0.00001 -0.00000 2.08696 A35 2.12902 -0.00000 -0.00000 0.00000 0.00000 2.12902 A36 2.06293 -0.00000 0.00001 -0.00001 -0.00000 2.06293 A37 2.07014 -0.00000 -0.00001 0.00001 -0.00001 2.07013 A38 2.14944 0.00000 0.00001 0.00000 0.00001 2.14945 A39 2.09969 0.00000 -0.00001 0.00001 -0.00000 2.09969 A40 2.05459 -0.00000 -0.00002 0.00001 -0.00001 2.05458 A41 2.09678 -0.00000 -0.00000 -0.00000 -0.00001 2.09678 A42 2.13015 0.00000 0.00002 -0.00001 0.00001 2.13016 A43 2.23319 -0.00002 0.00001 -0.00005 -0.00004 2.23315 A44 2.04277 0.00001 -0.00001 0.00002 0.00001 2.04278 A45 2.00697 0.00001 -0.00000 0.00003 0.00003 2.00700 A46 1.96748 0.00001 -0.00000 0.00001 0.00001 1.96749 A47 2.18604 -0.00001 0.00001 -0.00003 -0.00002 2.18602 A48 2.12820 0.00001 -0.00001 0.00001 0.00001 2.12821 A49 1.95266 0.00000 0.00000 -0.00000 0.00000 1.95266 A50 2.09827 -0.00000 -0.00000 -0.00000 -0.00001 2.09826 A51 2.23221 -0.00000 -0.00000 0.00000 0.00000 2.23222 A52 2.00289 0.00000 -0.00000 0.00001 0.00001 2.00290 A53 2.09908 -0.00000 0.00000 -0.00001 -0.00001 2.09908 A54 2.18120 -0.00000 -0.00000 -0.00000 -0.00000 2.18119 A55 2.11976 0.00000 0.00000 0.00001 0.00001 2.11977 A56 2.08574 -0.00000 -0.00000 -0.00000 -0.00001 2.08573 A57 2.07768 0.00000 0.00000 -0.00000 -0.00000 2.07768 A58 2.10706 -0.00000 -0.00000 0.00000 0.00000 2.10706 A59 2.10374 0.00000 0.00000 -0.00000 0.00000 2.10375 A60 2.07237 -0.00000 -0.00000 -0.00000 -0.00000 2.07237 A61 2.09045 -0.00000 -0.00000 0.00000 0.00000 2.09045 A62 2.10074 0.00000 -0.00000 0.00000 0.00000 2.10074 A63 2.09199 0.00000 0.00000 -0.00000 -0.00000 2.09199 A64 2.09355 -0.00000 0.00000 -0.00000 -0.00000 2.09355 A65 2.09395 -0.00000 -0.00000 0.00000 0.00000 2.09395 A66 2.09568 0.00000 -0.00000 0.00000 0.00000 2.09569 A67 2.09027 -0.00000 -0.00000 0.00000 0.00000 2.09027 A68 2.09115 0.00000 0.00000 -0.00000 -0.00000 2.09115 A69 2.10177 -0.00000 0.00000 -0.00000 -0.00000 2.10177 A70 2.10736 0.00000 0.00000 0.00000 0.00000 2.10736 A71 2.07638 -0.00000 -0.00000 -0.00001 -0.00001 2.07637 A72 2.09944 0.00000 0.00000 0.00001 0.00001 2.09945 A73 3.14162 -0.00000 -0.00000 0.00000 -0.00000 3.14162 A74 3.14164 0.00001 -0.00020 0.00031 0.00011 3.14176 D1 -0.01463 0.00000 0.00002 -0.00001 0.00001 -0.01462 D2 3.06954 0.00000 0.00001 -0.00000 0.00000 3.06954 D3 0.00537 -0.00000 -0.00002 0.00000 -0.00001 0.00536 D4 3.13753 -0.00000 -0.00001 0.00002 0.00001 3.13755 D5 -2.98219 0.00000 0.00014 -0.00019 -0.00004 -2.98224 D6 -0.93781 -0.00000 0.00016 -0.00020 -0.00005 -0.93786 D7 1.21044 -0.00000 0.00013 -0.00018 -0.00005 1.21040 D8 0.00323 -0.00000 0.00002 -0.00006 -0.00004 0.00319 D9 3.13438 -0.00000 0.00000 -0.00001 -0.00001 3.13437 D10 -0.01174 0.00000 -0.00001 0.00005 0.00005 -0.01170 D11 3.13377 0.00000 -0.00001 0.00001 0.00001 3.13378 D12 -0.01328 -0.00000 0.00002 -0.00001 0.00001 -0.01327 D13 -3.03320 -0.00000 0.00001 -0.00003 -0.00002 -3.03322 D14 0.00623 0.00000 -0.00003 0.00005 0.00002 0.00625 D15 -3.12513 -0.00000 -0.00000 -0.00001 -0.00001 -3.12514 D16 0.01665 -0.00000 -0.00001 -0.00003 -0.00004 0.01661 D17 -3.12864 0.00000 -0.00001 0.00001 0.00000 -3.12864 D18 3.02323 -0.00000 0.00000 -0.00001 -0.00001 3.02323 D19 -0.12206 0.00000 -0.00000 0.00003 0.00003 -0.12203 D20 1.72649 0.00000 0.00001 0.00003 0.00004 1.72653 D21 -0.39148 0.00000 0.00001 0.00005 0.00006 -0.39142 D22 -2.47083 -0.00000 0.00001 0.00002 0.00003 -2.47080 D23 -1.26732 -0.00000 0.00000 0.00000 0.00000 -1.26731 D24 2.89789 0.00000 0.00000 0.00002 0.00003 2.89792 D25 0.81855 -0.00000 -0.00000 -0.00000 -0.00001 0.81854 D26 0.02001 0.00000 -0.00001 0.00001 -0.00000 0.02001 D27 -3.06632 0.00000 -0.00000 0.00001 0.00000 -3.06632 D28 -0.01621 -0.00000 -0.00000 -0.00000 -0.00000 -0.01621 D29 3.13141 -0.00000 -0.00001 -0.00001 -0.00002 3.13139 D30 1.18762 0.00001 -0.00002 0.00001 -0.00000 1.18761 D31 -0.88699 -0.00000 -0.00002 -0.00001 -0.00003 -0.88702 D32 -2.98624 -0.00000 -0.00003 -0.00001 -0.00004 -2.98628 D33 -3.00489 0.00000 -0.00002 -0.00000 -0.00002 -3.00492 D34 1.20368 -0.00000 -0.00002 -0.00003 -0.00005 1.20364 D35 -0.89557 -0.00000 -0.00003 -0.00003 -0.00006 -0.89563 D36 -0.91285 0.00000 -0.00003 0.00001 -0.00001 -0.91287 D37 -2.98746 -0.00000 -0.00002 -0.00001 -0.00004 -2.98750 D38 1.19647 -0.00000 -0.00004 -0.00001 -0.00005 1.19642 D39 -0.08392 -0.00000 0.00001 -0.00001 -0.00000 -0.08392 D40 -3.10304 -0.00000 0.00001 0.00004 0.00004 -3.10299 D41 1.91132 -0.00000 -0.00000 -0.00001 -0.00001 1.91131 D42 -1.10780 -0.00000 -0.00000 0.00003 0.00003 -1.10777 D43 -2.25981 0.00000 0.00003 -0.00001 0.00001 -2.25980 D44 1.00426 0.00000 0.00003 0.00003 0.00006 1.00431 D45 0.20837 -0.00000 0.00003 -0.00007 -0.00004 0.20833 D46 -2.95870 -0.00000 0.00001 -0.00005 -0.00004 -2.95874 D47 -1.81572 -0.00000 0.00005 -0.00005 -0.00001 -1.81573 D48 1.30039 -0.00000 0.00002 -0.00003 -0.00001 1.30038 D49 2.37494 0.00000 0.00002 -0.00003 -0.00002 2.37492 D50 -0.79214 0.00000 -0.00001 -0.00001 -0.00002 -0.79216 D51 -3.04064 0.00000 -0.00001 0.00003 0.00001 -3.04063 D52 0.04460 0.00000 -0.00000 0.00001 0.00000 0.04461 D53 -0.01757 -0.00000 -0.00002 -0.00001 -0.00003 -0.01760 D54 3.06768 -0.00000 -0.00000 -0.00004 -0.00004 3.06764 D55 -0.01071 0.00000 0.00003 -0.00002 0.00001 -0.01070 D56 3.06900 -0.00000 0.00002 -0.00007 -0.00005 3.06895 D57 -3.03150 0.00000 0.00003 0.00003 0.00005 -3.03145 D58 0.04821 -0.00000 0.00002 -0.00003 -0.00001 0.04820 D59 -3.13975 -0.00000 -0.00000 -0.00000 -0.00001 -3.13975 D60 -0.03634 0.00000 -0.00000 0.00004 0.00004 -0.03630 D61 0.05670 0.00000 -0.00002 0.00002 0.00000 0.05670 D62 -3.12308 0.00000 -0.00002 0.00007 0.00005 -3.12303 D63 -3.12011 0.00000 0.00002 0.00002 0.00004 -3.12007 D64 0.05954 0.00000 0.00003 -0.00002 0.00001 0.05956 D65 0.06011 -0.00000 0.00002 -0.00003 -0.00001 0.06010 D66 -3.04343 -0.00000 0.00003 -0.00007 -0.00004 -3.04346 D67 -0.02936 -0.00000 -0.00001 -0.00001 -0.00003 -0.02939 D68 3.07232 -0.00000 -0.00002 0.00003 0.00000 3.07233 D69 3.05383 -0.00000 -0.00001 -0.00001 -0.00002 3.05381 D70 -0.02441 0.00000 -0.00001 0.00004 0.00003 -0.02438 D71 0.03411 -0.00000 -0.00002 -0.00001 -0.00003 0.03408 D72 3.11329 -0.00000 -0.00003 -0.00001 -0.00004 3.11325 D73 -3.08244 -0.00000 0.00001 -0.00003 -0.00003 -3.08247 D74 -0.00327 -0.00000 -0.00000 -0.00003 -0.00004 -0.00330 D75 0.00484 0.00000 0.00002 -0.00000 0.00001 0.00485 D76 3.14008 0.00000 0.00002 0.00000 0.00003 3.14011 D77 -3.12643 0.00000 0.00000 -0.00002 -0.00002 -3.12645 D78 0.00881 0.00000 0.00001 -0.00002 -0.00000 0.00881 D79 -3.08493 -0.00000 -0.00012 -0.00018 -0.00030 -3.08523 D80 0.05369 -0.00000 -0.00012 -0.00018 -0.00030 0.05339 D81 0.06334 -0.00000 -0.00013 -0.00018 -0.00032 0.06302 D82 -3.08123 -0.00000 -0.00013 -0.00018 -0.00032 -3.08154 D83 3.14028 -0.00000 0.00000 -0.00000 -0.00000 3.14027 D84 0.00438 -0.00000 -0.00001 -0.00001 -0.00002 0.00436 D85 0.00164 -0.00000 0.00000 -0.00000 -0.00000 0.00164 D86 -3.13426 0.00000 -0.00000 -0.00001 -0.00002 -3.13427 D87 -3.14043 0.00000 -0.00000 0.00000 0.00000 -3.14043 D88 0.00154 0.00000 0.00000 0.00000 0.00000 0.00154 D89 -0.00174 0.00000 -0.00000 0.00000 0.00000 -0.00174 D90 3.14023 0.00000 -0.00000 0.00000 0.00000 3.14023 D91 -0.00064 0.00000 -0.00000 0.00001 0.00000 -0.00064 D92 -3.14016 -0.00000 -0.00000 -0.00000 -0.00001 -3.14017 D93 3.13536 0.00000 0.00000 0.00001 0.00002 3.13538 D94 -0.00416 -0.00000 0.00000 0.00000 0.00001 -0.00415 D95 -0.00029 -0.00000 0.00000 -0.00001 -0.00000 -0.00030 D96 -3.14047 -0.00000 0.00001 -0.00002 -0.00001 -3.14048 D97 3.13924 -0.00000 0.00000 0.00000 0.00001 3.13924 D98 -0.00094 -0.00000 0.00001 -0.00001 -0.00000 -0.00094 D99 0.00020 0.00000 -0.00000 0.00001 0.00000 0.00020 D100 -3.14139 0.00000 0.00000 0.00001 0.00001 -3.14138 D101 3.14038 0.00000 -0.00001 0.00002 0.00001 3.14039 D102 -0.00121 0.00000 0.00000 0.00002 0.00002 -0.00120 D103 0.00083 -0.00000 0.00000 -0.00001 -0.00000 0.00082 D104 -3.14114 -0.00000 0.00000 -0.00000 -0.00000 -3.14114 D105 -3.14077 -0.00000 -0.00000 -0.00000 -0.00001 -3.14077 D106 0.00045 -0.00000 -0.00001 -0.00000 -0.00001 0.00044 Item Value Threshold Converged? Maximum Force 0.000019 0.000002 NO RMS Force 0.000003 0.000001 NO Maximum Displacement 0.001098 0.000006 NO RMS Displacement 0.000208 0.000004 NO Predicted change in Energy=-4.674170D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.175708 5.357359 7.775156 2 9 0 0.039450 7.367794 1.070462 3 9 0 2.829089 10.167620 4.825051 4 8 0 2.569234 5.935572 5.052252 5 1 0 1.619680 5.752510 5.047912 6 7 0 4.946114 6.168427 1.651949 7 7 0 4.798874 8.214944 2.636007 8 7 0 4.641384 7.222439 3.555099 9 7 0 1.773054 7.738336 8.786689 10 7 0 0.083025 9.097209 16.079722 11 6 0 4.981580 7.522428 1.521268 12 6 0 4.720420 6.019761 2.946531 13 6 0 4.279622 7.531784 4.917444 14 6 0 2.760030 7.335109 5.157091 15 6 0 1.972654 8.099979 4.047882 16 6 0 1.291113 7.382824 3.062779 17 6 0 0.697457 8.074073 2.015423 18 6 0 0.724727 9.467960 1.939686 19 6 0 1.427017 10.159977 2.905614 20 6 0 2.046143 9.487038 3.924903 21 6 0 2.370582 7.854603 6.483729 22 6 0 2.086539 7.135468 7.626828 23 6 0 1.806220 5.512963 9.415972 24 6 0 1.626294 6.854228 9.786508 25 6 0 1.295646 7.315249 11.137495 26 6 0 1.202276 6.420532 12.213885 27 6 0 0.890321 6.872895 13.484811 28 6 0 0.665266 8.241042 13.701861 29 6 0 0.757364 9.145095 12.631489 30 6 0 1.069923 8.681472 11.365648 31 6 0 0.345353 8.711316 15.008031 32 1 0 5.156596 8.018830 0.576589 33 1 0 4.611187 5.090780 3.486801 34 1 0 1.257341 6.300155 3.066553 35 1 0 0.163354 9.958198 1.145452 36 1 0 2.317721 8.932557 6.595309 37 1 0 1.725613 4.634334 10.041579 38 1 0 1.378706 5.360158 12.066245 39 1 0 0.820970 6.176283 14.312893 40 1 0 0.583189 10.201991 12.801792 41 1 0 1.143674 9.372203 10.532949 42 1 0 4.565223 8.563854 5.111638 43 1 0 4.819266 6.868650 5.598025 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.318358 0.000000 3 F 5.680549 5.451426 0.000000 4 O 2.811298 4.930083 4.246101 0.000000 5 H 2.811258 4.574536 4.583178 0.967049 0.000000 6 N 6.769538 5.084482 5.526655 4.155218 4.771867 7 N 6.438761 5.081408 3.533400 4.000634 4.689151 8 N 5.231345 5.231858 3.683922 2.862045 3.676938 9 N 2.618087 7.917250 4.765628 4.222544 4.236210 10 N 9.345138 15.108628 11.634185 11.738069 11.629666 11 C 7.188293 4.965056 4.748183 4.561291 5.183840 12 C 5.498178 5.219991 4.930589 3.011437 3.755239 13 C 4.161862 5.727584 3.010018 2.343393 3.202831 14 C 3.332745 4.909497 2.852741 1.416369 1.953698 15 C 4.632037 3.624693 2.369094 2.459538 2.575900 16 C 5.204951 2.352915 3.636765 2.772388 2.589717 17 C 6.537606 1.350834 4.101317 4.159215 3.928886 18 C 7.283893 2.373996 3.639119 5.056485 4.926112 19 C 6.880270 3.617929 2.376994 4.874250 4.904316 20 C 5.647609 4.082382 1.373485 3.762639 3.922973 21 C 2.818154 5.913934 2.882965 2.402347 2.654094 22 C 1.786512 6.872444 4.194673 2.881178 2.963332 23 C 1.689086 8.729800 6.617299 4.450038 4.378598 24 C 2.566712 8.874192 6.086160 4.913883 4.864988 25 C 3.989131 10.145242 7.094675 6.368337 6.295249 26 C 4.666929 11.243903 8.442870 7.307034 7.209136 27 C 6.045595 12.453311 9.466016 8.649010 8.542159 28 C 6.761871 12.677005 9.337644 9.151832 9.055083 29 C 6.320017 11.718855 8.141135 8.427856 8.352476 30 C 5.016385 10.429692 6.934170 7.046054 6.985330 31 C 8.180080 14.005515 10.582195 10.572036 10.468161 32 H 8.233376 5.181982 5.299435 5.573684 6.135039 33 H 4.938888 5.650156 5.544465 2.708114 3.438615 34 H 4.889090 2.570504 4.529900 2.407693 2.087340 35 H 8.316866 2.594450 4.548566 6.101874 5.919281 36 H 3.767526 6.177615 2.218263 3.380267 3.604774 37 H 2.421162 9.528688 7.684209 5.224777 5.118422 38 H 4.364477 11.257506 8.811934 7.137545 7.033420 39 H 6.726660 13.318876 10.487252 9.427292 9.308995 40 H 7.160562 12.081078 8.286956 9.066536 8.999714 41 H 4.978905 9.735278 6.004450 6.624251 6.588959 42 H 4.804760 6.184197 2.380832 3.300813 4.072338 43 H 3.743301 6.602622 3.929567 2.496226 3.433037 6 7 8 9 10 6 N 0.000000 7 N 2.275584 0.000000 8 N 2.196766 1.361837 0.000000 9 N 7.964762 6.871218 5.988573 0.000000 10 N 15.504451 14.274141 13.459553 7.608617 0.000000 11 C 1.360755 1.324992 2.083793 7.945288 15.440996 12 C 1.322490 2.218424 1.350199 6.763721 14.263829 13 C 3.600890 2.437475 1.443104 4.614825 12.027403 14 C 4.292567 3.359593 2.473574 3.782948 11.383110 15 C 4.279352 3.161349 2.852198 4.756776 12.220079 16 C 4.101736 3.630283 3.390047 5.755155 13.184817 17 C 4.670620 4.150494 4.318616 6.864377 14.114844 18 C 5.365615 4.318980 4.795010 7.139470 14.159444 19 C 5.467009 3.901956 4.402626 6.369547 13.285063 20 C 4.958763 3.294997 3.464165 5.173925 12.318499 21 C 5.729106 4.564145 3.759395 2.382054 9.942840 22 C 6.694141 5.781897 4.807679 1.344247 8.905835 23 C 8.400513 7.888258 6.731292 2.312873 7.760270 24 C 8.812637 7.940182 6.932302 1.342693 6.856907 25 C 10.228230 9.238904 8.288263 2.435817 5.391794 26 C 11.208674 10.387068 9.351209 3.715921 4.833427 27 C 12.528461 11.609239 10.620350 4.858040 3.511818 28 C 12.954604 11.812728 10.945495 5.063479 2.593501 29 C 12.122561 10.821675 10.057986 4.218185 3.513877 30 C 10.756217 9.504176 8.711417 2.834595 4.834180 31 C 14.353334 13.158542 12.322430 6.456788 1.168867 32 H 2.150510 2.099435 3.125892 8.884412 16.347817 33 H 2.154107 3.243374 2.132966 6.569123 13.969158 34 H 3.952911 4.048981 3.541332 5.920666 13.362076 35 H 6.123210 5.171919 5.774386 8.118339 14.959284 36 H 6.243851 4.727279 4.191276 2.554403 9.745515 37 H 9.116521 8.781127 7.567987 3.348406 7.685994 38 H 11.037991 10.429609 9.303374 4.070224 5.634921 39 H 13.316019 12.503181 11.463862 5.821117 3.492572 40 H 12.634229 11.183182 10.528438 4.858645 3.495072 41 H 10.178158 8.778465 8.096040 2.472866 5.653961 42 H 4.225233 2.510992 2.056212 4.688677 11.860583 43 H 4.009728 3.253686 2.080951 4.494813 11.715990 11 12 13 14 15 11 C 0.000000 12 C 2.087483 0.000000 13 C 3.467974 2.522898 0.000000 14 C 4.264925 3.234169 1.550894 0.000000 15 C 3.971269 3.618080 2.530036 1.560555 0.000000 16 C 4.001911 3.692100 3.520392 2.558543 1.396152 17 C 4.347668 4.612092 4.641951 3.830190 2.399518 18 C 4.699039 5.373023 5.025245 4.363852 2.805919 19 C 4.637672 5.290516 4.369463 3.850448 2.417868 20 C 4.272464 4.486756 3.129949 2.580449 1.394438 21 C 5.617266 4.626031 2.490360 1.476994 2.480304 22 C 6.768225 5.485191 3.508197 2.567693 3.708384 23 C 8.743410 7.113584 5.516350 4.729486 5.961271 24 C 8.945314 7.553492 5.586324 4.790418 5.882490 25 C 10.300527 8.972138 6.902176 6.157112 7.164967 26 C 11.394270 9.920777 7.996437 7.284325 8.372433 27 C 12.660436 11.245125 9.236951 8.547535 9.577724 28 C 12.942713 11.707071 9.525366 8.844311 9.743125 29 C 11.996419 10.921170 8.632240 7.946908 8.731982 30 C 10.656278 9.554704 7.294058 6.573837 7.396131 31 C 14.310864 13.109747 10.894481 10.235508 11.097149 32 H 1.081417 3.130997 4.455257 5.214595 4.711045 33 H 3.148558 1.080199 2.848715 3.354649 4.041281 34 H 4.213290 3.476485 3.751918 2.774807 2.171186 35 H 5.411979 6.286654 6.087616 5.451291 3.892383 36 H 5.901737 5.250803 2.937082 2.194526 2.702155 37 H 9.567555 7.824832 6.416770 5.676480 6.927924 38 H 11.351328 9.735056 8.014776 7.317437 8.494324 39 H 13.518449 12.017670 10.103174 9.430352 10.507018 40 H 12.400651 11.477539 9.108050 8.449798 9.109336 41 H 9.968029 9.032482 6.689934 5.971784 6.660470 42 H 3.761474 3.344277 1.088323 2.184171 2.840453 43 H 4.132036 2.785823 1.092774 2.156956 3.467321 16 17 18 19 20 16 C 0.000000 17 C 1.388239 0.000000 18 C 2.435144 1.396210 0.000000 19 C 2.784915 2.382371 1.380259 0.000000 20 C 2.396048 2.731582 2.384867 1.369348 0.000000 21 C 3.618111 4.776324 5.095104 4.359812 3.052490 22 C 4.639443 5.856484 6.295922 5.645572 4.385860 23 C 6.642648 7.909284 8.526810 8.007702 6.782527 24 C 6.752799 7.920892 8.319677 7.636386 6.439439 25 C 8.075000 9.173104 9.463604 8.710545 7.569768 26 C 9.201991 10.343968 10.727257 10.033836 8.878220 27 C 10.442193 11.533728 11.834343 11.091093 9.978051 28 C 10.691973 11.687675 11.826142 10.991884 9.952298 29 C 9.744265 10.670124 10.696727 9.801585 8.808094 30 C 8.406726 9.377333 9.465014 8.595677 7.547624 31 C 12.056052 13.012990 13.095727 12.236711 11.239669 32 H 4.639785 4.685853 4.857929 4.890667 4.800183 33 H 4.056618 5.136368 6.054572 6.014438 5.108666 34 H 1.083202 2.136617 3.404189 3.866900 3.393405 35 H 3.403019 2.142905 1.089165 2.176174 3.390020 36 H 3.991787 4.933316 4.949657 3.989205 2.740852 37 H 7.513098 8.792502 9.487169 9.030165 7.814422 38 H 9.228285 10.433046 10.947553 10.342038 9.151943 39 H 11.324391 12.443658 12.803931 12.098062 10.971439 40 H 10.163525 10.994856 10.887800 9.932177 9.024996 41 H 7.731935 8.627428 8.604003 7.673142 6.670376 42 H 4.038869 4.978560 5.062420 4.154815 2.933662 43 H 4.374896 5.592620 6.074957 5.439601 4.164793 21 22 23 24 25 21 C 0.000000 22 C 1.380041 0.000000 23 C 3.794711 2.431489 0.000000 24 C 3.530307 2.226014 1.403090 0.000000 25 C 4.806654 3.603139 2.544123 1.465276 0.000000 26 C 6.021311 4.725901 3.002790 2.502008 1.402802 27 C 7.222885 5.984633 4.386768 3.770868 2.422779 28 C 7.426902 6.336271 5.207018 4.263428 2.798294 29 C 6.485584 5.554452 4.963068 3.754601 2.422830 30 C 5.119430 4.171619 3.792469 2.478317 1.403414 31 C 8.803365 7.745785 6.605659 5.688048 4.222927 32 H 6.533234 7.740248 9.779523 9.931864 11.266529 33 H 4.651947 5.262550 6.572758 7.190664 8.629843 34 H 3.915700 4.709716 6.421531 6.752845 8.134616 35 H 6.147696 7.326301 9.532084 9.297455 10.397508 36 H 1.085002 2.084948 4.462219 3.870565 4.928669 37 H 4.841943 3.495276 1.081605 2.236706 2.928004 38 H 6.194397 4.833339 2.688878 2.736922 2.166069 39 H 8.155603 6.872056 5.038903 4.647184 3.406716 40 H 6.973014 6.200312 5.911563 4.624665 3.407457 41 H 4.494952 3.786491 4.071896 2.670261 2.149332 42 H 2.683677 3.809244 5.953765 5.780531 6.968507 43 H 2.784354 3.413947 5.049064 5.266751 6.580355 26 27 28 29 30 26 C 0.000000 27 C 1.384630 0.000000 28 C 2.411786 1.403420 0.000000 29 C 2.792058 2.430788 1.404098 0.000000 30 C 2.418444 2.791784 2.411559 1.383833 0.000000 31 C 3.713389 2.448874 1.424634 2.450687 3.713872 32 H 12.394267 13.643183 13.874227 12.881860 11.556114 33 H 9.463135 10.815775 11.394819 10.719830 9.354670 34 H 9.148290 10.440442 10.827159 9.991580 8.636016 35 H 11.666390 12.739990 12.683215 11.530093 10.339454 36 H 6.254829 7.331092 7.328839 6.238218 4.937224 37 H 2.860646 4.191027 5.246936 5.290757 4.308412 38 H 1.085043 2.130545 3.388766 3.877025 3.408417 39 H 2.147297 1.084342 2.158897 3.412479 3.876107 40 H 3.876640 3.412291 2.159209 1.084605 2.147417 41 H 3.397255 3.876108 3.398588 2.145852 1.084405 42 H 8.145254 9.299154 9.439587 8.449011 7.165445 43 H 7.553346 8.811243 9.209307 8.435097 7.114026 31 32 33 34 35 31 C 0.000000 32 H 15.228069 0.000000 33 H 12.807981 4.164165 0.000000 34 H 12.216559 4.935378 3.589914 0.000000 35 H 13.919732 5.386763 6.996920 4.274192 0.000000 36 H 8.643673 6.717075 5.448125 4.528362 5.949300 37 H 6.572104 10.621322 7.176350 7.186461 10.484525 38 H 4.577356 12.383584 9.172151 9.049462 11.911455 39 H 2.671297 14.521662 11.521646 11.255484 13.715569 40 H 2.673232 13.233965 11.363024 10.509695 11.666446 41 H 4.593522 10.819624 8.944408 8.074495 9.456719 42 H 10.759537 4.605805 3.834638 4.499866 6.086977 43 H 10.581093 5.162511 2.767921 4.406683 7.144805 36 37 38 39 40 36 H 0.000000 37 H 5.540947 0.000000 38 H 6.601131 2.178631 0.000000 39 H 8.330571 4.630346 2.454497 0.000000 40 H 6.568143 6.318442 4.961575 4.306541 0.000000 41 H 4.132395 4.798697 4.301481 4.960445 2.479988 42 H 2.718178 6.914393 8.293618 10.216800 8.813544 43 H 3.392936 5.857305 7.480031 9.613254 8.997209 41 42 43 41 H 0.000000 42 H 6.461505 0.000000 43 H 6.643134 1.781804 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): 0.3450202 0.0570256 0.0542940 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 2809.4540720813 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-17377.chk" B after Tr= 0.000215 -0.000113 0.000047 Rot= 1.000000 0.000002 -0.000001 -0.000008 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37002432. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 92. Iteration 1 A*A^-1 deviation from orthogonality is 2.07D-15 for 1727 552. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 92. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 2490 1730. Error on total polarization charges = 0.00971 SCF Done: E(RM06L) = -1754.61736568 A.U. after 7 cycles NFock= 7 Conv=0.49D-08 -V/T= 2.0065 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000001779 -0.000001658 0.000001023 2 9 0.000002212 0.000000664 0.000000204 3 9 0.000005404 0.000002149 0.000003917 4 8 -0.000004305 -0.000001104 0.000000783 5 1 0.000001690 -0.000000920 -0.000000149 6 7 0.000002811 -0.000003005 0.000001781 7 7 0.000002369 -0.000003129 0.000002040 8 7 -0.000000108 -0.000001154 0.000004413 9 7 -0.000001172 -0.000000261 -0.000000922 10 7 -0.000002579 0.000003223 -0.000000036 11 6 0.000001580 -0.000003453 -0.000000592 12 6 0.000000079 -0.000002538 -0.000002563 13 6 0.000005488 -0.000000386 -0.000000627 14 6 0.000001299 -0.000000923 0.000001410 15 6 0.000001318 -0.000000867 0.000000753 16 6 0.000000090 0.000000255 -0.000001270 17 6 0.000002147 -0.000002579 -0.000002337 18 6 0.000002467 0.000002545 -0.000001167 19 6 0.000004784 -0.000001511 0.000002058 20 6 -0.000003128 -0.000001943 -0.000007530 21 6 -0.000001505 0.000000281 0.000000852 22 6 0.000000970 0.000002562 -0.000000633 23 6 -0.000001824 0.000001034 0.000001488 24 6 -0.000001246 0.000000301 -0.000001598 25 6 -0.000001565 0.000000057 0.000001447 26 6 -0.000002452 0.000000753 -0.000000775 27 6 -0.000002723 0.000000818 0.000000457 28 6 -0.000002327 0.000002715 0.000000844 29 6 -0.000001172 0.000002917 -0.000001841 30 6 -0.000001386 0.000003353 0.000000126 31 6 -0.000002112 0.000001523 -0.000003286 32 1 0.000002289 -0.000002942 0.000001779 33 1 -0.000000293 -0.000000544 0.000001167 34 1 0.000001120 0.000000213 0.000001232 35 1 0.000003318 -0.000001015 -0.000000899 36 1 0.000000670 -0.000000810 -0.000001002 37 1 -0.000002918 0.000001370 -0.000000093 38 1 -0.000003162 0.000002154 0.000000522 39 1 -0.000003393 0.000002574 -0.000000868 40 1 -0.000000574 0.000001345 -0.000001210 41 1 -0.000000385 0.000000642 -0.000000362 42 1 0.000000955 -0.000002108 0.000000644 43 1 -0.000000953 -0.000000597 0.000000819 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007530 RMS 0.000002075 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000006033 RMS 0.000000804 Search for a local minimum. Step number 16 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 DE= -4.78D-09 DEPred=-4.67D-09 R= 1.02D+00 Trust test= 1.02D+00 RLast= 6.91D-04 DXMaxT set to 3.81D-01 ITU= 0 0 0 0 0 0 0 1 1 1 0 1 0 -1 1 0 Eigenvalues --- 0.00252 0.00590 0.00900 0.01036 0.01175 Eigenvalues --- 0.01242 0.01523 0.01584 0.01656 0.01788 Eigenvalues --- 0.01804 0.01827 0.02003 0.02041 0.02049 Eigenvalues --- 0.02068 0.02120 0.02127 0.02158 0.02171 Eigenvalues --- 0.02172 0.02188 0.02206 0.02210 0.02218 Eigenvalues --- 0.02236 0.02288 0.02296 0.02343 0.02439 Eigenvalues --- 0.02464 0.02479 0.02521 0.03601 0.04965 Eigenvalues --- 0.05241 0.05537 0.06450 0.07016 0.07451 Eigenvalues --- 0.08354 0.08553 0.09241 0.12645 0.13462 Eigenvalues --- 0.15479 0.15832 0.15910 0.15990 0.16000 Eigenvalues --- 0.16003 0.16006 0.16009 0.16050 0.16127 Eigenvalues --- 0.16332 0.17566 0.20493 0.22050 0.22425 Eigenvalues --- 0.22930 0.23003 0.23426 0.23641 0.23916 Eigenvalues --- 0.24020 0.24357 0.24594 0.24889 0.24960 Eigenvalues --- 0.25015 0.25079 0.25475 0.26089 0.26132 Eigenvalues --- 0.26385 0.29510 0.32277 0.33904 0.34120 Eigenvalues --- 0.34295 0.34670 0.34857 0.35026 0.35074 Eigenvalues --- 0.35142 0.35185 0.35287 0.35457 0.35626 Eigenvalues --- 0.35922 0.36173 0.37037 0.37875 0.39366 Eigenvalues --- 0.40296 0.41300 0.41465 0.41748 0.42300 Eigenvalues --- 0.43394 0.44262 0.44671 0.44874 0.45482 Eigenvalues --- 0.45720 0.46411 0.46664 0.46716 0.48676 Eigenvalues --- 0.48906 0.50837 0.51110 0.51646 0.52058 Eigenvalues --- 0.53135 0.54500 0.54799 0.54986 0.56185 Eigenvalues --- 0.58820 0.65676 1.22488 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 16 15 14 13 12 11 10 9 8 7 RFO step: Lambda=-4.62850800D-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: 1.14178 -0.14178 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00004112 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 3.37602 0.00000 0.00000 0.00001 0.00001 3.37603 R2 3.19191 0.00000 0.00000 -0.00000 0.00000 3.19191 R3 2.55271 -0.00000 -0.00000 -0.00000 -0.00000 2.55270 R4 2.59551 0.00001 0.00000 0.00001 0.00002 2.59553 R5 1.82746 -0.00000 -0.00000 -0.00000 -0.00000 1.82745 R6 2.67655 0.00000 -0.00000 0.00000 0.00000 2.67655 R7 2.57145 -0.00000 0.00000 -0.00000 -0.00000 2.57145 R8 2.49914 -0.00000 -0.00000 -0.00000 -0.00000 2.49914 R9 2.57350 -0.00000 -0.00000 -0.00000 -0.00000 2.57350 R10 2.50387 0.00000 -0.00000 0.00000 0.00000 2.50387 R11 2.55151 0.00000 0.00000 0.00000 0.00000 2.55151 R12 2.72707 -0.00000 -0.00000 -0.00000 -0.00000 2.72707 R13 2.54026 -0.00000 -0.00000 -0.00000 -0.00000 2.54026 R14 2.53732 0.00000 -0.00000 -0.00000 -0.00000 2.53732 R15 2.20884 0.00000 0.00000 0.00000 0.00000 2.20884 R16 2.04358 -0.00000 -0.00000 -0.00000 -0.00000 2.04358 R17 2.04128 -0.00000 -0.00000 -0.00000 -0.00000 2.04128 R18 2.93076 0.00000 -0.00000 0.00001 0.00001 2.93078 R19 2.05663 -0.00000 -0.00000 -0.00000 -0.00000 2.05663 R20 2.06504 -0.00000 -0.00000 -0.00000 -0.00000 2.06504 R21 2.94902 0.00000 0.00000 0.00000 0.00000 2.94902 R22 2.79111 0.00000 0.00000 0.00000 0.00000 2.79112 R23 2.63834 -0.00000 -0.00000 0.00000 -0.00000 2.63834 R24 2.63511 0.00000 -0.00000 0.00000 0.00000 2.63511 R25 2.62339 -0.00000 0.00000 0.00000 0.00000 2.62339 R26 2.04696 -0.00000 -0.00000 -0.00000 -0.00000 2.04695 R27 2.63845 0.00000 0.00000 0.00000 0.00000 2.63846 R28 2.60831 0.00000 0.00000 0.00000 0.00000 2.60831 R29 2.05822 -0.00000 -0.00000 -0.00000 -0.00000 2.05822 R30 2.58769 -0.00000 -0.00000 -0.00000 -0.00001 2.58769 R31 2.60790 -0.00000 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0.04819 D59 -3.13975 0.00000 -0.00000 0.00001 0.00000 -3.13975 D60 -0.03630 -0.00000 0.00001 -0.00001 -0.00001 -0.03631 D61 0.05670 0.00000 0.00000 0.00001 0.00001 0.05671 D62 -3.12303 -0.00000 0.00001 -0.00001 -0.00000 -3.12303 D63 -3.12007 -0.00000 0.00001 -0.00001 -0.00001 -3.12008 D64 0.05956 -0.00000 0.00000 -0.00001 -0.00000 0.05955 D65 0.06010 0.00000 -0.00000 0.00000 0.00000 0.06010 D66 -3.04346 0.00000 -0.00001 0.00001 0.00001 -3.04346 D67 -0.02939 -0.00000 -0.00000 0.00000 -0.00000 -0.02939 D68 3.07233 -0.00000 0.00000 -0.00001 -0.00001 3.07232 D69 3.05381 0.00000 -0.00000 0.00001 0.00001 3.05382 D70 -0.02438 -0.00000 0.00000 -0.00000 0.00000 -0.02437 D71 0.03408 -0.00000 -0.00000 -0.00001 -0.00001 0.03407 D72 3.11325 -0.00000 -0.00001 -0.00000 -0.00001 3.11324 D73 -3.08247 0.00000 -0.00000 0.00000 -0.00000 -3.08247 D74 -0.00330 0.00000 -0.00001 0.00001 0.00000 -0.00330 D75 0.00485 0.00000 0.00000 -0.00000 0.00000 0.00485 D76 3.14011 0.00000 0.00000 0.00000 0.00001 3.14011 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Maximum Force 0.000006 0.000002 NO RMS Force 0.000001 0.000001 YES Maximum Displacement 0.000300 0.000006 NO RMS Displacement 0.000041 0.000004 NO Predicted change in Energy=-3.981452D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.175724 5.357356 7.775159 2 9 0 0.039401 7.367796 1.070461 3 9 0 2.829082 10.167611 4.825035 4 8 0 2.569205 5.935563 5.052251 5 1 0 1.619655 5.752489 5.047898 6 7 0 4.946199 6.168442 1.651968 7 7 0 4.798936 8.214950 2.636042 8 7 0 4.641384 7.222440 3.555116 9 7 0 1.773005 7.738333 8.786675 10 7 0 0.083065 9.097206 16.079729 11 6 0 4.981684 7.522443 1.521304 12 6 0 4.720422 6.019768 2.946532 13 6 0 4.279597 7.531785 4.917452 14 6 0 2.759998 7.335104 5.157083 15 6 0 1.972627 8.099973 4.047868 16 6 0 1.291071 7.382820 3.062773 17 6 0 0.697425 8.074069 2.015411 18 6 0 0.724716 9.467958 1.939665 19 6 0 1.427016 10.159971 2.905589 20 6 0 2.046130 9.487030 3.924878 21 6 0 2.370526 7.854601 6.483713 22 6 0 2.086507 7.135466 7.626818 23 6 0 1.806251 5.512967 9.415978 24 6 0 1.626286 6.854229 9.786502 25 6 0 1.295648 7.315249 11.137494 26 6 0 1.202264 6.420529 12.213880 27 6 0 0.890319 6.872892 13.484807 28 6 0 0.665286 8.241042 13.701864 29 6 0 0.757398 9.145100 12.631496 30 6 0 1.069947 8.681476 11.365653 31 6 0 0.345381 8.711315 15.008034 32 1 0 5.156755 8.018856 0.576642 33 1 0 4.611146 5.090785 3.486787 34 1 0 1.257287 6.300152 3.066565 35 1 0 0.163344 9.958192 1.145429 36 1 0 2.317636 8.932554 6.595278 37 1 0 1.725676 4.634342 10.041593 38 1 0 1.378676 5.360153 12.066237 39 1 0 0.820956 6.176277 14.312886 40 1 0 0.583243 10.201997 12.801804 41 1 0 1.143708 9.372206 10.532956 42 1 0 4.565193 8.563854 5.111652 43 1 0 4.819227 6.868654 5.598046 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.318382 0.000000 3 F 5.680551 5.451432 0.000000 4 O 2.811295 4.930097 4.246103 0.000000 5 H 2.811280 4.574541 4.583195 0.967047 0.000000 6 N 6.769554 5.084611 5.526653 4.155269 4.771923 7 N 6.438758 5.081525 3.533397 4.000671 4.689199 8 N 5.231327 5.231911 3.683907 2.862061 3.676955 9 N 2.618090 7.917237 4.765635 4.222538 4.236218 10 N 9.345136 15.108636 11.634196 11.738064 11.629683 11 C 7.188304 4.965213 4.748183 4.561341 5.183902 12 C 5.498174 5.220037 4.930573 3.011458 3.755254 13 C 4.161840 5.727609 3.010003 2.343403 3.202843 14 C 3.332744 4.909501 2.852740 1.416370 1.953707 15 C 4.632050 3.624693 2.369099 2.459544 2.575913 16 C 5.204968 2.352916 3.636771 2.772400 2.589723 17 C 6.537629 1.350833 4.101324 4.159226 3.928895 18 C 7.283918 2.373996 3.639124 5.056495 4.926128 19 C 6.880290 3.617930 2.376998 4.874257 4.904334 20 C 5.647624 4.082378 1.373494 3.762644 3.922989 21 C 2.818157 5.913918 2.882968 2.402345 2.654099 22 C 1.786516 6.872440 4.194676 2.881173 2.963343 23 C 1.689086 8.729823 6.617300 4.450033 4.378620 24 C 2.566712 8.874195 6.086163 4.913876 4.865002 25 C 3.989132 10.145249 7.094683 6.368332 6.295266 26 C 4.666926 11.243903 8.442878 7.307027 7.209146 27 C 6.045593 12.453312 9.466025 8.649003 8.542170 28 C 6.761871 12.677012 9.337654 9.151827 9.055100 29 C 6.320020 11.718867 8.141145 8.427854 8.352499 30 C 5.016390 10.429706 6.934180 7.046053 6.985354 31 C 8.180078 14.005521 10.582204 10.572029 10.468177 32 H 8.233393 5.182186 5.299438 5.573742 6.135114 33 H 4.938874 5.650156 5.544441 2.708109 3.438595 34 H 4.889095 2.570514 4.529900 2.407697 2.087325 35 H 8.316892 2.594443 4.548572 6.101883 5.919294 36 H 3.767532 6.177575 2.218266 3.380262 3.604771 37 H 2.421160 9.528720 7.684208 5.224773 5.118445 38 H 4.364475 11.257503 8.811943 7.137538 7.033426 39 H 6.726655 13.318872 10.487260 9.427283 9.309001 40 H 7.160566 12.081095 8.286967 9.066536 8.999740 41 H 4.978908 9.735295 6.004458 6.624250 6.588986 42 H 4.804733 6.184220 2.380812 3.300820 4.072349 43 H 3.743254 6.602644 3.929547 2.496227 3.433037 6 7 8 9 10 6 N 0.000000 7 N 2.275585 0.000000 8 N 2.196769 1.361835 0.000000 9 N 7.964782 6.871222 5.988568 0.000000 10 N 15.504452 14.274120 13.459530 7.608618 0.000000 11 C 1.360754 1.324993 2.083794 7.945303 15.440987 12 C 1.322488 2.218422 1.350201 6.763727 14.263820 13 C 3.600896 2.437470 1.443102 4.614818 12.027379 14 C 4.292599 3.359620 2.473582 3.782946 11.383109 15 C 4.279401 3.161407 2.852215 4.756776 12.220089 16 C 4.101834 3.630379 3.390091 5.755146 13.184822 17 C 4.670715 4.150592 4.318654 6.864372 14.114860 18 C 5.365677 4.319055 4.795031 7.139471 14.159469 19 C 5.467039 3.902000 4.402629 6.369554 13.285091 20 C 4.958785 3.295030 3.464165 5.173935 12.318522 21 C 5.729135 4.564164 3.759403 2.382054 9.942840 22 C 6.694162 5.781902 4.807673 1.344247 8.905835 23 C 8.400522 7.888245 6.731269 2.312873 7.760265 24 C 8.812649 7.940173 6.932285 1.342692 6.856907 25 C 10.228240 9.238894 8.288246 2.435820 5.391791 26 C 11.208683 10.387057 9.351192 3.715923 4.833425 27 C 12.528468 11.609225 10.620332 4.858042 3.511816 28 C 12.954609 11.812711 10.945474 5.063482 2.593499 29 C 12.122565 10.821658 10.057964 4.218187 3.513877 30 C 10.756224 9.504163 8.711398 2.834598 4.834178 31 C 14.353335 13.158522 12.322408 6.456789 1.168867 32 H 2.150509 2.099432 3.125890 8.884429 16.347809 33 H 2.154105 3.243369 2.132964 6.569122 13.969149 34 H 3.953037 4.049084 3.541386 5.920641 13.362064 35 H 6.123274 5.171995 5.774407 8.118339 14.959313 36 H 6.243875 4.727298 4.191286 2.554409 9.745523 37 H 9.116526 8.781108 7.567958 3.348405 7.685987 38 H 11.038005 10.429602 9.303363 4.070229 5.634917 39 H 13.316025 12.503166 11.463845 5.821119 3.492569 40 H 12.634231 11.183162 10.528414 4.858646 3.495073 41 H 10.178163 8.778449 8.096017 2.472864 5.653961 42 H 4.225232 2.510979 2.056211 4.688666 11.860549 43 H 4.009732 3.253673 2.080950 4.494793 11.715944 11 12 13 14 15 11 C 0.000000 12 C 2.087479 0.000000 13 C 3.467973 2.522905 0.000000 14 C 4.264959 3.234178 1.550900 0.000000 15 C 3.971333 3.618090 2.530044 1.560556 0.000000 16 C 4.002029 3.692136 3.520414 2.558546 1.396152 17 C 4.347793 4.612119 4.641968 3.830193 2.399519 18 C 4.699130 5.373032 5.025253 4.363853 2.805920 19 C 4.637721 5.290509 4.369460 3.850447 2.417869 20 C 4.272499 4.486748 3.129946 2.580450 1.394438 21 C 5.617293 4.626043 2.490369 1.476995 2.480297 22 C 6.768242 5.485196 3.508187 2.567691 3.708385 23 C 8.743412 7.113577 5.516322 4.729482 5.961282 24 C 8.945318 7.553489 5.586304 4.790414 5.882495 25 C 10.300529 8.972135 6.902156 6.157112 7.164976 26 C 11.394271 9.920775 7.996419 7.284323 8.372439 27 C 12.660435 11.245122 9.236932 8.547534 9.577731 28 C 12.942709 11.707065 9.525344 8.844311 9.743135 29 C 11.996415 10.921162 8.632215 7.946907 8.731995 30 C 10.656278 9.554699 7.294035 6.573838 7.396145 31 C 14.310857 13.109739 10.894457 10.235506 11.097158 32 H 1.081416 3.130993 4.455252 5.214633 4.711121 33 H 3.148553 1.080197 2.848721 3.354639 4.041263 34 H 4.213426 3.476540 3.751941 2.774803 2.171180 35 H 5.412075 6.286662 6.087623 5.451291 3.892382 36 H 5.901760 5.250815 2.937098 2.194524 2.702132 37 H 9.567552 7.824820 6.416737 5.676476 6.927937 38 H 11.351334 9.735059 8.014764 7.317437 8.494329 39 H 13.518446 12.017667 10.103156 9.430349 10.507023 40 H 12.400644 11.477530 9.108022 8.449799 9.109351 41 H 9.968027 9.032473 6.689905 5.971783 6.660484 42 H 3.761463 3.344282 1.088323 2.184175 2.840461 43 H 4.132028 2.785839 1.092772 2.156953 3.467322 16 17 18 19 20 16 C 0.000000 17 C 1.388239 0.000000 18 C 2.435145 1.396212 0.000000 19 C 2.784916 2.382374 1.380260 0.000000 20 C 2.396046 2.731579 2.384862 1.369344 0.000000 21 C 3.618098 4.776312 5.095094 4.359807 3.052490 22 C 4.639440 5.856484 6.295927 5.645579 4.385868 23 C 6.642663 7.909306 8.526835 8.007724 6.782543 24 C 6.752800 7.920900 8.319691 7.636400 6.439452 25 C 8.075005 9.173117 9.463623 8.710566 7.569787 26 C 9.201991 10.343975 10.727272 10.033854 8.878236 27 C 10.442195 11.533737 11.834361 11.091114 9.978069 28 C 10.691979 11.687690 11.826165 10.991910 9.952319 29 C 9.744275 10.670143 10.696754 9.801613 8.808117 30 C 8.406737 9.377353 9.465040 8.595705 7.547648 31 C 12.056057 13.013004 13.095750 12.236737 11.239690 32 H 4.639924 4.686013 4.858055 4.890738 4.800230 33 H 4.056613 5.136355 6.054549 6.014410 5.108640 34 H 1.083201 2.136622 3.404193 3.866901 3.393400 35 H 3.403016 2.142902 1.089165 2.176177 3.390017 36 H 3.991754 4.933281 4.949624 3.989181 2.740838 37 H 7.513118 8.792532 9.487202 9.030190 7.814439 38 H 9.228283 10.433050 10.947565 10.342053 9.151957 39 H 11.324389 12.443663 12.803945 12.098080 10.971455 40 H 10.163538 10.994880 10.887832 9.932210 9.025022 41 H 7.731948 8.627450 8.604032 7.673172 6.670400 42 H 4.038888 4.978576 5.062427 4.154811 2.933660 43 H 4.374912 5.592633 6.074961 5.439594 4.164787 21 22 23 24 25 21 C 0.000000 22 C 1.380039 0.000000 23 C 3.794711 2.431490 0.000000 24 C 3.530305 2.226013 1.403090 0.000000 25 C 4.806655 3.603141 2.544121 1.465278 0.000000 26 C 6.021313 4.725903 3.002786 2.502009 1.402801 27 C 7.222886 5.984635 4.386764 3.770869 2.422778 28 C 7.426903 6.336273 5.207016 4.263429 2.798293 29 C 6.485584 5.554454 4.963067 3.754603 2.422831 30 C 5.119431 4.171622 3.792470 2.478319 1.403415 31 C 8.803364 7.745784 6.605654 5.688047 4.222924 32 H 6.533264 7.740269 9.779530 9.931872 11.266534 33 H 4.651948 5.262545 6.572745 7.190656 8.629837 34 H 3.915675 4.709699 6.421532 6.752831 8.134604 35 H 6.147685 7.326304 9.532112 9.297469 10.397530 36 H 1.085001 2.084950 4.462224 3.870570 4.928677 37 H 4.841942 3.495277 1.081604 2.236704 2.928000 38 H 6.194401 4.833343 2.688874 2.736926 2.166069 39 H 8.155604 6.872057 5.038898 4.647184 3.406714 40 H 6.973014 6.200314 5.911563 4.624666 3.407457 41 H 4.494950 3.786491 4.071896 2.670259 2.149331 42 H 2.683683 3.809230 5.953730 5.780503 6.968479 43 H 2.784355 3.413922 5.049012 5.266711 6.580315 26 27 28 29 30 26 C 0.000000 27 C 1.384629 0.000000 28 C 2.411786 1.403421 0.000000 29 C 2.792059 2.430790 1.404099 0.000000 30 C 2.418446 2.791784 2.411558 1.383832 0.000000 31 C 3.713388 2.448872 1.424632 2.450686 3.713869 32 H 12.394270 13.643182 13.874224 12.881857 11.556116 33 H 9.463131 10.815770 11.394812 10.719820 9.354662 34 H 9.148272 10.440425 10.827147 9.991572 8.636010 35 H 11.666406 12.740009 12.683241 11.530124 10.339484 36 H 6.254839 7.331102 7.328848 6.238224 4.937231 37 H 2.860638 4.191020 5.246932 5.290755 4.308411 38 H 1.085042 2.130543 3.388765 3.877025 3.408419 39 H 2.147296 1.084341 2.158897 3.412480 3.876106 40 H 3.876641 3.412292 2.159209 1.084605 2.147415 41 H 3.397254 3.876107 3.398587 2.145852 1.084405 42 H 8.145230 9.299128 9.439556 8.448976 7.165411 43 H 7.553310 8.811206 9.209264 8.435050 7.113981 31 32 33 34 35 31 C 0.000000 32 H 15.228062 0.000000 33 H 12.807971 4.164160 0.000000 34 H 12.216545 4.935535 3.589920 0.000000 35 H 13.919758 5.386900 6.996896 4.274194 0.000000 36 H 8.643680 6.717098 5.448127 4.528321 5.949266 37 H 6.572096 10.621324 7.176334 7.186469 10.484560 38 H 4.577352 12.383592 9.172152 9.049443 11.911467 39 H 2.671295 14.521660 11.521642 11.255463 13.715584 40 H 2.673232 13.233959 11.363012 10.509691 11.666483 41 H 4.593520 10.819625 8.944395 8.074492 9.456752 42 H 10.759504 4.605788 3.834646 4.499886 6.086984 43 H 10.581048 5.162497 2.767947 4.406700 7.144808 36 37 38 39 40 36 H 0.000000 37 H 5.540950 0.000000 38 H 6.601142 2.178621 0.000000 39 H 8.330581 4.630337 2.454494 0.000000 40 H 6.568148 6.318441 4.961575 4.306541 0.000000 41 H 4.132398 4.798695 4.301480 4.960443 2.479989 42 H 2.718197 6.914350 8.293602 10.216776 8.813505 43 H 3.392950 5.857245 7.480004 9.613219 8.997159 41 42 43 41 H 0.000000 42 H 6.461464 0.000000 43 H 6.643083 1.781801 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): 0.3450154 0.0570256 0.0542940 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 2809.4502519948 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-17377.chk" B after Tr= 0.000016 -0.000011 0.000006 Rot= 1.000000 0.000000 -0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37002432. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 1276. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 3394 688. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 1276. Iteration 1 A^-1*A deviation from orthogonality is 2.30D-15 for 1126 484. Error on total polarization charges = 0.00971 SCF Done: E(RM06L) = -1754.61736568 A.U. after 6 cycles NFock= 6 Conv=0.56D-08 -V/T= 2.0065 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000001466 -0.000000263 0.000001068 2 9 0.000002166 0.000000209 -0.000000349 3 9 0.000002867 -0.000000070 0.000000737 4 8 -0.000000197 -0.000000311 -0.000000485 5 1 -0.000000059 0.000000111 0.000000281 6 7 -0.000000508 -0.000001893 0.000001288 7 7 0.000002357 -0.000002818 0.000000520 8 7 -0.000001089 -0.000002077 0.000001736 9 7 -0.000000128 0.000000024 -0.000000762 10 7 -0.000002639 0.000002921 -0.000000882 11 6 0.000002992 -0.000001922 0.000000062 12 6 0.000002636 -0.000002689 0.000001409 13 6 0.000000986 -0.000002034 0.000000696 14 6 0.000000301 -0.000000516 0.000000943 15 6 0.000002052 -0.000001136 0.000000379 16 6 0.000001445 0.000000341 -0.000000797 17 6 0.000001842 -0.000000906 -0.000001275 18 6 0.000002777 0.000000481 -0.000000630 19 6 0.000003456 -0.000000753 -0.000000153 20 6 0.000000684 -0.000000727 -0.000002182 21 6 0.000000080 -0.000000174 -0.000000634 22 6 -0.000000478 0.000001246 0.000000220 23 6 -0.000002008 0.000000666 0.000000201 24 6 -0.000001680 0.000000742 0.000000602 25 6 -0.000001776 0.000001240 0.000000018 26 6 -0.000002331 0.000001262 -0.000000580 27 6 -0.000002854 0.000002076 0.000000156 28 6 -0.000002196 0.000001847 -0.000000632 29 6 -0.000001232 0.000002195 -0.000001026 30 6 -0.000001041 0.000001343 -0.000000712 31 6 -0.000002107 0.000002395 -0.000001015 32 1 0.000002420 -0.000002806 0.000000992 33 1 -0.000000335 -0.000001695 0.000001636 34 1 0.000000695 -0.000000284 0.000000272 35 1 0.000003258 -0.000000278 -0.000001195 36 1 0.000000637 -0.000000170 -0.000000330 37 1 -0.000002844 0.000000937 0.000000240 38 1 -0.000003111 0.000001636 0.000000314 39 1 -0.000003461 0.000002191 -0.000000282 40 1 -0.000000737 0.000001850 -0.000001072 41 1 -0.000000369 0.000001177 -0.000000633 42 1 0.000000878 -0.000001882 0.000000386 43 1 0.000000115 -0.000001488 0.000001472 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003461 RMS 0.000001505 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000001404 RMS 0.000000285 Search for a local minimum. Step number 17 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 DE= -4.02D-10 DEPred=-3.98D-10 R= 1.01D+00 Trust test= 1.01D+00 RLast= 1.86D-04 DXMaxT set to 3.81D-01 ITU= 0 0 0 0 0 0 0 0 1 1 1 0 1 0 -1 1 0 Eigenvalues --- 0.00247 0.00589 0.00837 0.00995 0.01136 Eigenvalues --- 0.01217 0.01524 0.01570 0.01604 0.01794 Eigenvalues --- 0.01806 0.01828 0.01997 0.02041 0.02049 Eigenvalues --- 0.02071 0.02120 0.02127 0.02164 0.02170 Eigenvalues --- 0.02172 0.02185 0.02206 0.02210 0.02218 Eigenvalues --- 0.02241 0.02272 0.02296 0.02373 0.02437 Eigenvalues --- 0.02465 0.02474 0.03087 0.03608 0.04975 Eigenvalues --- 0.05258 0.05548 0.06521 0.07009 0.07476 Eigenvalues --- 0.08521 0.08566 0.09165 0.12619 0.13378 Eigenvalues --- 0.15008 0.15779 0.15849 0.15984 0.16000 Eigenvalues --- 0.16005 0.16007 0.16024 0.16034 0.16168 Eigenvalues --- 0.16384 0.17437 0.20434 0.22045 0.22500 Eigenvalues --- 0.22890 0.23052 0.23390 0.23636 0.23916 Eigenvalues --- 0.24034 0.24152 0.24682 0.24954 0.24980 Eigenvalues --- 0.25018 0.25109 0.25598 0.25964 0.26090 Eigenvalues --- 0.26572 0.30552 0.32280 0.33671 0.34151 Eigenvalues --- 0.34321 0.34716 0.34854 0.35029 0.35082 Eigenvalues --- 0.35143 0.35180 0.35279 0.35464 0.35636 Eigenvalues --- 0.35826 0.36160 0.37167 0.37718 0.39667 Eigenvalues --- 0.40272 0.41243 0.41506 0.41857 0.42288 Eigenvalues --- 0.43204 0.43698 0.44519 0.44900 0.45307 Eigenvalues --- 0.45736 0.46422 0.46648 0.46731 0.48666 Eigenvalues --- 0.48939 0.50762 0.51062 0.51267 0.52220 Eigenvalues --- 0.53166 0.54535 0.54894 0.55007 0.56180 Eigenvalues --- 0.58985 0.65950 1.22431 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 17 16 15 14 13 12 11 10 9 8 RFO step: Lambda=-8.47698423D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.47395406D-03 Quartic linear search produced a step of -0.03290. Iteration 1 RMS(Cart)= 0.00002089 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 3.37603 0.00000 -0.00000 0.00000 0.00000 3.37603 R2 3.19191 -0.00000 -0.00000 0.00000 0.00000 3.19191 R3 2.55270 -0.00000 0.00000 -0.00000 -0.00000 2.55270 R4 2.59553 0.00000 -0.00000 0.00001 0.00001 2.59553 R5 1.82745 -0.00000 0.00000 -0.00000 -0.00000 1.82745 R6 2.67655 -0.00000 -0.00000 -0.00000 -0.00000 2.67655 R7 2.57145 0.00000 0.00000 -0.00000 -0.00000 2.57145 R8 2.49914 0.00000 0.00000 -0.00000 -0.00000 2.49914 R9 2.57350 0.00000 0.00000 0.00000 0.00000 2.57350 R10 2.50387 -0.00000 -0.00000 0.00000 0.00000 2.50387 R11 2.55151 -0.00000 -0.00000 0.00000 0.00000 2.55151 R12 2.72707 -0.00000 0.00000 -0.00000 -0.00000 2.72707 R13 2.54026 -0.00000 0.00000 -0.00000 -0.00000 2.54026 R14 2.53732 0.00000 0.00000 0.00000 0.00000 2.53732 R15 2.20884 0.00000 -0.00000 0.00000 0.00000 2.20884 R16 2.04358 -0.00000 0.00000 -0.00000 -0.00000 2.04358 R17 2.04128 -0.00000 0.00000 -0.00000 -0.00000 2.04128 R18 2.93078 -0.00000 -0.00000 0.00000 0.00000 2.93078 R19 2.05663 -0.00000 0.00000 -0.00000 -0.00000 2.05663 R20 2.06504 0.00000 0.00000 -0.00000 -0.00000 2.06504 R21 2.94902 -0.00000 -0.00000 0.00000 0.00000 2.94902 R22 2.79112 0.00000 -0.00000 0.00000 0.00000 2.79112 R23 2.63834 -0.00000 0.00000 -0.00000 -0.00000 2.63834 R24 2.63511 0.00000 -0.00000 0.00000 0.00000 2.63511 R25 2.62339 -0.00000 -0.00000 -0.00000 -0.00000 2.62339 R26 2.04695 0.00000 0.00000 -0.00000 -0.00000 2.04695 R27 2.63846 0.00000 -0.00000 0.00000 0.00000 2.63846 R28 2.60831 0.00000 -0.00000 0.00000 0.00000 2.60831 R29 2.05822 -0.00000 0.00000 -0.00000 -0.00000 2.05822 R30 2.58769 -0.00000 0.00000 -0.00000 -0.00000 2.58768 R31 2.60790 0.00000 0.00000 0.00000 0.00000 2.60790 R32 2.05035 -0.00000 0.00000 -0.00000 -0.00000 2.05035 R33 2.65146 -0.00000 0.00000 -0.00000 -0.00000 2.65145 R34 2.04394 -0.00000 0.00000 -0.00000 -0.00000 2.04393 R35 2.76897 0.00000 -0.00000 0.00000 0.00000 2.76898 R36 2.65091 0.00000 0.00000 -0.00000 -0.00000 2.65091 R37 2.65207 -0.00000 -0.00000 0.00000 0.00000 2.65207 R38 2.61657 0.00000 0.00000 0.00000 0.00000 2.61657 R39 2.05043 -0.00000 0.00000 -0.00000 -0.00000 2.05043 R40 2.65208 -0.00000 -0.00000 0.00000 0.00000 2.65208 R41 2.04911 -0.00000 0.00000 -0.00000 -0.00000 2.04911 R42 2.65336 0.00000 -0.00000 0.00000 0.00000 2.65336 R43 2.69216 -0.00000 0.00000 -0.00000 -0.00000 2.69216 R44 2.61506 -0.00000 0.00000 -0.00000 -0.00000 2.61506 R45 2.04961 -0.00000 0.00000 -0.00000 -0.00000 2.04961 R46 2.04923 -0.00000 0.00000 -0.00000 -0.00000 2.04923 A1 1.54884 0.00000 0.00000 0.00000 0.00000 1.54884 A2 1.89617 -0.00000 -0.00000 0.00000 0.00000 1.89617 A3 1.78269 0.00000 0.00000 0.00000 0.00000 1.78269 A4 1.77505 0.00000 -0.00000 0.00000 0.00000 1.77505 A5 1.91581 -0.00000 0.00000 -0.00000 -0.00000 1.91581 A6 2.10585 0.00000 0.00000 -0.00000 -0.00000 2.10585 A7 2.25380 0.00000 -0.00000 0.00000 0.00000 2.25380 A8 1.95269 0.00000 -0.00000 0.00000 0.00000 1.95270 A9 2.02158 -0.00000 -0.00000 -0.00000 -0.00000 2.02158 A10 2.14702 0.00000 -0.00000 0.00000 0.00000 2.14703 A11 2.11453 0.00000 0.00000 -0.00000 0.00000 2.11453 A12 1.92952 -0.00000 -0.00000 0.00000 0.00000 1.92952 A13 2.21873 0.00000 -0.00000 0.00000 0.00000 2.21873 A14 2.13494 -0.00000 0.00000 -0.00000 -0.00000 2.13493 A15 1.94370 -0.00000 -0.00000 -0.00000 -0.00000 1.94370 A16 1.88173 0.00000 -0.00000 -0.00000 -0.00000 1.88173 A17 1.91142 0.00000 -0.00000 0.00001 0.00001 1.91143 A18 1.92817 0.00000 0.00000 -0.00000 -0.00000 1.92817 A19 1.88669 0.00000 0.00000 -0.00000 -0.00000 1.88669 A20 1.91213 -0.00000 0.00000 0.00000 0.00000 1.91213 A21 1.81920 -0.00000 -0.00000 -0.00000 -0.00000 1.81920 A22 1.94306 -0.00000 -0.00000 -0.00000 -0.00000 1.94306 A23 1.95898 0.00000 0.00000 0.00000 0.00000 1.95898 A24 1.89904 -0.00000 -0.00000 -0.00000 -0.00000 1.89904 A25 1.93109 0.00000 -0.00000 0.00000 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0.00000 2.10074 A63 2.09199 0.00000 -0.00000 0.00000 0.00000 2.09199 A64 2.09355 0.00000 -0.00000 0.00000 0.00000 2.09355 A65 2.09395 -0.00000 0.00000 -0.00000 -0.00000 2.09395 A66 2.09569 0.00000 -0.00000 0.00000 0.00000 2.09569 A67 2.09027 -0.00000 0.00000 -0.00000 -0.00000 2.09027 A68 2.09115 0.00000 -0.00000 0.00000 0.00000 2.09115 A69 2.10177 0.00000 -0.00000 0.00000 0.00000 2.10177 A70 2.10736 0.00000 -0.00000 0.00000 0.00000 2.10736 A71 2.07637 -0.00000 0.00000 -0.00000 -0.00000 2.07637 A72 2.09945 -0.00000 -0.00000 0.00000 0.00000 2.09945 A73 3.14162 -0.00000 0.00000 -0.00000 -0.00000 3.14162 A74 3.14176 -0.00000 -0.00000 0.00000 0.00000 3.14176 D1 -0.01463 0.00000 0.00000 0.00000 0.00000 -0.01462 D2 3.06954 0.00000 0.00000 0.00001 0.00001 3.06954 D3 0.00537 -0.00000 -0.00000 -0.00001 -0.00001 0.00536 D4 3.13755 -0.00000 -0.00000 -0.00001 -0.00001 3.13754 D5 -2.98224 0.00000 -0.00000 -0.00001 -0.00001 -2.98224 D6 -0.93784 -0.00000 -0.00000 -0.00001 -0.00001 -0.93786 D7 1.21039 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0.00001 0.00001 -3.08527 D80 0.05334 0.00000 0.00000 0.00001 0.00001 0.05335 D81 0.06297 0.00000 0.00000 0.00001 0.00002 0.06298 D82 -3.08160 0.00000 0.00000 0.00001 0.00001 -3.08158 D83 3.14028 -0.00000 -0.00000 -0.00000 -0.00000 3.14027 D84 0.00436 -0.00000 0.00000 0.00000 0.00000 0.00436 D85 0.00164 0.00000 -0.00000 0.00000 0.00000 0.00164 D86 -3.13427 0.00000 0.00000 0.00000 0.00000 -3.13427 D87 -3.14043 0.00000 -0.00000 0.00000 0.00000 -3.14043 D88 0.00154 0.00000 0.00000 0.00000 0.00000 0.00154 D89 -0.00174 -0.00000 -0.00000 -0.00000 -0.00000 -0.00174 D90 3.14023 -0.00000 -0.00000 -0.00000 -0.00000 3.14023 D91 -0.00064 -0.00000 0.00000 -0.00000 -0.00000 -0.00064 D92 -3.14017 -0.00000 0.00000 -0.00000 -0.00000 -3.14017 D93 3.13538 -0.00000 -0.00000 -0.00000 -0.00000 3.13538 D94 -0.00415 -0.00000 -0.00000 -0.00000 -0.00000 -0.00415 D95 -0.00030 -0.00000 0.00000 -0.00000 -0.00000 -0.00030 D96 -3.14049 0.00000 0.00000 0.00000 0.00000 -3.14048 D97 3.13924 0.00000 -0.00000 -0.00000 -0.00000 3.13924 D98 -0.00095 0.00000 0.00000 0.00000 0.00000 -0.00094 D99 0.00020 0.00000 -0.00000 0.00000 0.00000 0.00021 D100 -3.14138 -0.00000 -0.00000 0.00000 0.00000 -3.14138 D101 3.14039 -0.00000 -0.00000 -0.00000 -0.00000 3.14039 D102 -0.00119 -0.00000 -0.00000 -0.00000 -0.00000 -0.00119 D103 0.00082 0.00000 0.00000 0.00000 0.00000 0.00082 D104 -3.14115 -0.00000 0.00000 -0.00000 -0.00000 -3.14115 D105 -3.14078 0.00000 0.00000 0.00000 0.00000 -3.14078 D106 0.00044 0.00000 0.00000 -0.00000 -0.00000 0.00044 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000097 0.000006 NO RMS Displacement 0.000021 0.000004 NO Predicted change in Energy=-9.724529D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.175737 5.357354 7.775169 2 9 0 0.039420 7.367808 1.070440 3 9 0 2.829079 10.167613 4.825042 4 8 0 2.569189 5.935562 5.052244 5 1 0 1.619640 5.752488 5.047894 6 7 0 4.946169 6.168442 1.651963 7 7 0 4.798955 8.214945 2.636054 8 7 0 4.641372 7.222432 3.555120 9 7 0 1.772996 7.738330 8.786676 10 7 0 0.083070 9.097204 16.079735 11 6 0 4.981696 7.522444 1.521310 12 6 0 4.720403 6.019762 2.946528 13 6 0 4.279587 7.531776 4.917456 14 6 0 2.759986 7.335101 5.157082 15 6 0 1.972627 8.099975 4.047863 16 6 0 1.291078 7.382826 3.062760 17 6 0 0.697444 8.074078 2.015393 18 6 0 0.724740 9.467967 1.939649 19 6 0 1.427036 10.159977 2.905579 20 6 0 2.046135 9.487032 3.924873 21 6 0 2.370507 7.854598 6.483710 22 6 0 2.086500 7.135465 7.626819 23 6 0 1.806260 5.512967 9.415986 24 6 0 1.626287 6.854229 9.786507 25 6 0 1.295650 7.315248 11.137500 26 6 0 1.202294 6.420532 12.213891 27 6 0 0.890349 6.872895 13.484819 28 6 0 0.665289 8.241043 13.701870 29 6 0 0.757374 9.145097 12.631496 30 6 0 1.069922 8.681472 11.365654 31 6 0 0.345385 8.711314 15.008040 32 1 0 5.156776 8.018861 0.576654 33 1 0 4.611101 5.090779 3.486776 34 1 0 1.257290 6.300159 3.066556 35 1 0 0.163375 9.958202 1.145408 36 1 0 2.317604 8.932551 6.595269 37 1 0 1.725688 4.634344 10.041603 38 1 0 1.378727 5.360160 12.066254 39 1 0 0.821008 6.176284 14.312901 40 1 0 0.583198 10.201991 12.801799 41 1 0 1.143662 9.372198 10.532952 42 1 0 4.565183 8.563846 5.111654 43 1 0 4.819212 6.868646 5.598053 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.318412 0.000000 3 F 5.680553 5.451435 0.000000 4 O 2.811307 4.930094 4.246106 0.000000 5 H 2.811299 4.574548 4.583200 0.967046 0.000000 6 N 6.769550 5.084569 5.526650 4.155259 4.771913 7 N 6.438757 5.081532 3.533410 4.000677 4.689211 8 N 5.231317 5.231896 3.683911 2.862055 3.676951 9 N 2.618089 7.917251 4.765634 4.222544 4.236222 10 N 9.345136 15.108661 11.634193 11.738072 11.629690 11 C 7.188307 4.965208 4.748191 4.561346 5.183913 12 C 5.498170 5.220013 4.930576 3.011453 3.755250 13 C 4.161829 5.727603 3.010008 2.343401 3.202842 14 C 3.332747 4.909500 2.852744 1.416370 1.953707 15 C 4.632066 3.624693 2.369102 2.459543 2.575918 16 C 5.204993 2.352916 3.636774 2.772398 2.589732 17 C 6.537657 1.350833 4.101327 4.159224 3.928904 18 C 7.283943 2.373996 3.639126 5.056494 4.926136 19 C 6.880308 3.617930 2.376999 4.874255 4.904341 20 C 5.647637 4.082377 1.373498 3.762644 3.922995 21 C 2.818160 5.913918 2.882968 2.402347 2.654098 22 C 1.786518 6.872454 4.194675 2.881179 2.963349 23 C 1.689086 8.729851 6.617300 4.450044 4.378633 24 C 2.566712 8.874217 6.086161 4.913884 4.865011 25 C 3.989132 10.145273 7.094682 6.368341 6.295275 26 C 4.666926 11.243936 8.442875 7.307037 7.209159 27 C 6.045593 12.453345 9.466022 8.649012 8.542182 28 C 6.761871 12.677037 9.337651 9.151836 9.055108 29 C 6.320020 11.718883 8.141144 8.427861 8.352503 30 C 5.016390 10.429721 6.934180 7.046061 6.985358 31 C 8.180077 14.005546 10.582202 10.572037 10.468184 32 H 8.233397 5.182184 5.299444 5.573746 6.135125 33 H 4.938863 5.650116 5.544438 2.708090 3.438573 34 H 4.889116 2.570518 4.529900 2.407689 2.087328 35 H 8.316918 2.594441 4.548575 6.101880 5.919301 36 H 3.767534 6.177562 2.218263 3.380261 3.604763 37 H 2.421160 9.528751 7.684207 5.224784 5.118460 38 H 4.364475 11.257545 8.811939 7.137550 7.033444 39 H 6.726655 13.318911 10.487255 9.427293 9.309016 40 H 7.160566 12.081104 8.286967 9.066542 8.999741 41 H 4.978907 9.735300 6.004461 6.624255 6.588985 42 H 4.804721 6.184210 2.380813 3.300817 4.072348 43 H 3.743233 6.602640 3.929549 2.496228 3.433037 6 7 8 9 10 6 N 0.000000 7 N 2.275583 0.000000 8 N 2.196770 1.361835 0.000000 9 N 7.964779 6.871225 5.988565 0.000000 10 N 15.504451 14.274120 13.459528 7.608620 0.000000 11 C 1.360754 1.324993 2.083796 7.945306 15.440989 12 C 1.322488 2.218421 1.350201 6.763727 14.263823 13 C 3.600896 2.437469 1.443102 4.614816 12.027377 14 C 4.292592 3.359628 2.473579 3.782948 11.383112 15 C 4.279382 3.161416 2.852206 4.756784 12.220100 16 C 4.101800 3.630385 3.390076 5.755158 13.184841 17 C 4.670673 4.150597 4.318638 6.864387 14.114885 18 C 5.365640 4.319059 4.795017 7.139486 14.159493 19 C 5.467010 3.902003 4.402617 6.369565 13.285109 20 C 4.958766 3.295039 3.464158 5.173943 12.318533 21 C 5.729131 4.564172 3.759403 2.382055 9.942843 22 C 6.694157 5.781905 4.807668 1.344246 8.905838 23 C 8.400520 7.888244 6.731262 2.312873 7.760264 24 C 8.812646 7.940173 6.932280 1.342692 6.856907 25 C 10.228239 9.238895 8.288243 2.435823 5.391791 26 C 11.208679 10.387052 9.351183 3.715925 4.833424 27 C 12.528464 11.609220 10.620324 4.858044 3.511814 28 C 12.954608 11.812711 10.945472 5.063484 2.593499 29 C 12.122566 10.821664 10.057966 4.218189 3.513878 30 C 10.756226 9.504170 8.711401 2.834600 4.834177 31 C 14.353334 13.158522 12.322405 6.456790 1.168867 32 H 2.150510 2.099432 3.125892 8.884432 16.347809 33 H 2.154105 3.243367 2.132963 6.569117 13.969149 34 H 3.953006 4.049090 3.541370 5.920647 13.362076 35 H 6.123234 5.171999 5.774392 8.118354 14.959341 36 H 6.243871 4.727308 4.191290 2.554413 9.745530 37 H 9.116524 8.781106 7.567951 3.348404 7.685984 38 H 11.037999 10.429593 9.303350 4.070230 5.634915 39 H 13.316019 12.503158 11.463833 5.821120 3.492567 40 H 12.634235 11.183172 10.528421 4.858648 3.495074 41 H 10.178166 8.778462 8.096025 2.472866 5.653962 42 H 4.225230 2.510971 2.056209 4.688664 11.860549 43 H 4.009742 3.253670 2.080954 4.494785 11.715936 11 12 13 14 15 11 C 0.000000 12 C 2.087480 0.000000 13 C 3.467974 2.522907 0.000000 14 C 4.264965 3.234177 1.550900 0.000000 15 C 3.971335 3.618079 2.530041 1.560556 0.000000 16 C 4.002026 3.692116 3.520408 2.558545 1.396151 17 C 4.347784 4.612095 4.641962 3.830193 2.399520 18 C 4.699121 5.373011 5.025247 4.363854 2.805920 19 C 4.637713 5.290493 4.369455 3.850447 2.417869 20 C 4.272498 4.486739 3.129945 2.580451 1.394438 21 C 5.617299 4.626045 2.490373 1.476995 2.480297 22 C 6.768245 5.485195 3.508182 2.567691 3.708393 23 C 8.743415 7.113576 5.516314 4.729485 5.961295 24 C 8.945321 7.553489 5.586299 4.790416 5.882506 25 C 10.300532 8.972137 6.902153 6.157116 7.164988 26 C 11.394269 9.920773 7.996410 7.284325 8.372453 27 C 12.660433 11.245120 9.236924 8.547536 9.577745 28 C 12.942712 11.707067 9.525342 8.844314 9.743146 29 C 11.996421 10.921168 8.632219 7.946911 8.732003 30 C 10.656286 9.554705 7.294040 6.573842 7.396153 31 C 14.310858 13.109741 10.894455 10.235508 11.097168 32 H 1.081415 3.130994 4.455252 5.214638 4.711122 33 H 3.148554 1.080197 2.848721 3.354628 4.041241 34 H 4.213427 3.476519 3.751932 2.774797 2.171177 35 H 5.412064 6.286640 6.087617 5.451291 3.892382 36 H 5.901766 5.250818 2.937108 2.194523 2.702123 37 H 9.567554 7.824819 6.416728 5.676478 6.927951 38 H 11.351330 9.735054 8.014750 7.317439 8.494345 39 H 13.518442 12.017663 10.103145 9.430351 10.507037 40 H 12.400653 11.477538 9.108030 8.449803 9.109357 41 H 9.968038 9.032482 6.689916 5.971787 6.660489 42 H 3.761458 3.344282 1.088322 2.184174 2.840453 43 H 4.132032 2.785849 1.092771 2.156953 3.467320 16 17 18 19 20 16 C 0.000000 17 C 1.388239 0.000000 18 C 2.435145 1.396213 0.000000 19 C 2.784916 2.382375 1.380260 0.000000 20 C 2.396045 2.731579 2.384861 1.369342 0.000000 21 C 3.618099 4.776314 5.095096 4.359809 3.052492 22 C 4.639453 5.856499 6.295940 5.645589 4.385875 23 C 6.642686 7.909333 8.526860 8.007741 6.782555 24 C 6.752819 7.920922 8.319711 7.636416 6.439462 25 C 8.075024 9.173141 9.463646 8.710583 7.569799 26 C 9.202016 10.344006 10.727300 10.033874 8.878249 27 C 10.442219 11.533767 11.834389 11.091134 9.978081 28 C 10.691998 11.687714 11.826188 10.991927 9.952331 29 C 9.744288 10.670160 10.696770 9.801627 8.808127 30 C 8.406750 9.377369 9.465056 8.595718 7.547657 31 C 12.056075 13.013028 13.095773 12.236754 11.239701 32 H 4.639922 4.686006 4.858045 4.890729 4.800228 33 H 4.056578 5.136317 6.054517 6.014385 5.108622 34 H 1.083201 2.136624 3.404195 3.866901 3.393398 35 H 3.403015 2.142901 1.089164 2.176178 3.390016 36 H 3.991745 4.933271 4.949615 3.989173 2.740832 37 H 7.513142 8.792560 9.487227 9.030208 7.814451 38 H 9.228313 10.433087 10.947598 10.342076 9.151971 39 H 11.324416 12.443697 12.803976 12.098102 10.971468 40 H 10.163547 10.994891 10.887843 9.932221 9.025030 41 H 7.731954 8.627459 8.604041 7.673181 6.670408 42 H 4.038878 4.978565 5.062416 4.154801 2.933654 43 H 4.374908 5.592628 6.074956 5.439589 4.164785 21 22 23 24 25 21 C 0.000000 22 C 1.380040 0.000000 23 C 3.794714 2.431492 0.000000 24 C 3.530307 2.226015 1.403089 0.000000 25 C 4.806659 3.603144 2.544121 1.465279 0.000000 26 C 6.021315 4.725905 3.002786 2.502010 1.402801 27 C 7.222889 5.984637 4.386764 3.770870 2.422778 28 C 7.426906 6.336275 5.207015 4.263430 2.798293 29 C 6.485588 5.554456 4.963066 3.754603 2.422831 30 C 5.119435 4.171625 3.792470 2.478319 1.403416 31 C 8.803367 7.745786 6.605652 5.688047 4.222924 32 H 6.533268 7.740272 9.779533 9.931874 11.266536 33 H 4.651943 5.262538 6.572740 7.190652 8.629835 34 H 3.915670 4.709705 6.421550 6.752843 8.134618 35 H 6.147686 7.326318 9.532137 9.297492 10.397554 36 H 1.085000 2.084951 4.462227 3.870574 4.928683 37 H 4.841944 3.495279 1.081604 2.236703 2.927997 38 H 6.194404 4.833346 2.688875 2.736927 2.166070 39 H 8.155606 6.872059 5.038897 4.647185 3.406714 40 H 6.973018 6.200316 5.911561 4.624666 3.407457 41 H 4.494954 3.786493 4.071893 2.670258 2.149331 42 H 2.683687 3.809225 5.953721 5.780498 6.968477 43 H 2.784357 3.413912 5.048996 5.266700 6.580305 26 27 28 29 30 26 C 0.000000 27 C 1.384630 0.000000 28 C 2.411786 1.403421 0.000000 29 C 2.792060 2.430790 1.404099 0.000000 30 C 2.418446 2.791784 2.411558 1.383831 0.000000 31 C 3.713387 2.448871 1.424631 2.450687 3.713869 32 H 12.394268 13.643180 13.874225 12.881862 11.556122 33 H 9.463125 10.815766 11.394812 10.719822 9.354664 34 H 9.148292 10.440444 10.827160 9.991579 8.636016 35 H 11.666438 12.740041 12.683268 11.530142 10.339501 36 H 6.254844 7.331107 7.328854 6.238231 4.937238 37 H 2.860637 4.191018 5.246930 5.290753 4.308409 38 H 1.085042 2.130542 3.388764 3.877026 3.408419 39 H 2.147296 1.084341 2.158896 3.412480 3.876105 40 H 3.876641 3.412292 2.159209 1.084604 2.147415 41 H 3.397253 3.876107 3.398587 2.145852 1.084404 42 H 8.145219 9.299119 9.439555 8.448981 7.165417 43 H 7.553292 8.811189 9.209256 8.435050 7.113981 31 32 33 34 35 31 C 0.000000 32 H 15.228062 0.000000 33 H 12.807971 4.164161 0.000000 34 H 12.216557 4.935539 3.589880 0.000000 35 H 13.919785 5.386889 6.996862 4.274194 0.000000 36 H 8.643686 6.717102 5.448125 4.528307 5.949256 37 H 6.572093 10.621327 7.176329 7.186488 10.484587 38 H 4.577351 12.383588 9.172145 9.049469 11.911504 39 H 2.671294 14.521655 11.521637 11.255486 13.715621 40 H 2.673232 13.233966 11.363017 10.509693 11.666496 41 H 4.593520 10.819634 8.944399 8.074491 9.456761 42 H 10.759503 4.605781 3.834648 4.499873 6.086973 43 H 10.581040 5.162499 2.767962 4.406693 7.144803 36 37 38 39 40 36 H 0.000000 37 H 5.540953 0.000000 38 H 6.601147 2.178623 0.000000 39 H 8.330585 4.630336 2.454493 0.000000 40 H 6.568155 6.318438 4.961575 4.306541 0.000000 41 H 4.132405 4.798692 4.301479 4.960443 2.479989 42 H 2.718211 6.914341 8.293586 10.216763 8.813516 43 H 3.392961 5.857229 7.479979 9.613198 8.997164 41 42 43 41 H 0.000000 42 H 6.461479 0.000000 43 H 6.643091 1.781801 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): 0.3450166 0.0570255 0.0542939 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2809.4497749827 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-17377.chk" B after Tr= -0.000012 0.000009 -0.000005 Rot= 1.000000 -0.000000 0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37002432. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 1996. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 3310 1779. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1996. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 2497 1696. Error on total polarization charges = 0.00971 SCF Done: E(RM06L) = -1754.61736568 A.U. after 5 cycles NFock= 5 Conv=0.65D-08 -V/T= 2.0065 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000001960 0.000000162 0.000000510 2 9 0.000002244 0.000000060 -0.000000712 3 9 0.000001903 -0.000001135 -0.000000521 4 8 0.000000563 -0.000000760 0.000000093 5 1 -0.000000727 0.000000120 0.000000434 6 7 0.000003354 -0.000002461 0.000001590 7 7 0.000002057 -0.000002078 0.000000527 8 7 0.000002084 -0.000002424 0.000000515 9 7 -0.000000368 0.000000536 -0.000000527 10 7 -0.000002572 0.000002808 -0.000001212 11 6 0.000000257 -0.000002104 0.000001196 12 6 -0.000001432 -0.000002034 0.000001279 13 6 0.000000197 -0.000001880 0.000001145 14 6 0.000000029 -0.000000097 0.000000191 15 6 0.000001975 -0.000000998 0.000000194 16 6 0.000001580 0.000000195 -0.000000323 17 6 0.000001593 -0.000000010 -0.000000596 18 6 0.000002976 -0.000000414 -0.000000681 19 6 0.000002675 -0.000000497 -0.000001096 20 6 0.000002321 -0.000000183 0.000000060 21 6 0.000000634 -0.000000561 -0.000000684 22 6 -0.000000495 0.000000348 0.000000839 23 6 -0.000001530 0.000000707 -0.000000349 24 6 -0.000001847 0.000000941 0.000000775 25 6 -0.000001725 0.000001565 -0.000000614 26 6 -0.000002417 0.000001580 -0.000000399 27 6 -0.000002878 0.000002427 -0.000000211 28 6 -0.000002080 0.000001790 -0.000001100 29 6 -0.000001260 0.000001789 -0.000000610 30 6 -0.000000951 0.000000837 -0.000000839 31 6 -0.000002259 0.000002707 -0.000000325 32 1 0.000002663 -0.000002809 0.000000820 33 1 -0.000000287 -0.000002151 0.000001591 34 1 0.000000532 -0.000000397 -0.000000176 35 1 0.000003277 0.000000061 -0.000001290 36 1 0.000000670 0.000000113 -0.000000075 37 1 -0.000002719 0.000000655 0.000000480 38 1 -0.000003052 0.000001255 0.000000116 39 1 -0.000003458 0.000002028 -0.000000096 40 1 -0.000000781 0.000002076 -0.000001028 41 1 -0.000000358 0.000001405 -0.000000796 42 1 0.000001134 -0.000001425 0.000000610 43 1 0.000000441 -0.000001748 0.000001295 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003458 RMS 0.000001476 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000001027 RMS 0.000000206 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= -1.86D-11 DEPred=-9.72D-11 R= 1.92D-01 Trust test= 1.92D-01 RLast= 1.00D-04 DXMaxT set to 3.81D-01 ITU= 0 0 0 0 0 0 0 0 0 1 1 1 0 1 0 -1 1 0 Eigenvalues --- 0.00236 0.00554 0.00717 0.00963 0.01138 Eigenvalues --- 0.01250 0.01533 0.01583 0.01625 0.01794 Eigenvalues --- 0.01807 0.01828 0.01986 0.02041 0.02049 Eigenvalues --- 0.02075 0.02120 0.02127 0.02153 0.02170 Eigenvalues --- 0.02172 0.02190 0.02206 0.02211 0.02214 Eigenvalues --- 0.02237 0.02258 0.02317 0.02405 0.02425 Eigenvalues --- 0.02463 0.02471 0.03589 0.04586 0.05185 Eigenvalues --- 0.05512 0.05793 0.06565 0.07019 0.07480 Eigenvalues --- 0.08488 0.08559 0.09193 0.12626 0.13368 Eigenvalues --- 0.14766 0.15789 0.15853 0.15983 0.16001 Eigenvalues --- 0.16005 0.16008 0.16028 0.16035 0.16188 Eigenvalues --- 0.16465 0.17375 0.20357 0.21978 0.22227 Eigenvalues --- 0.22851 0.23054 0.23352 0.23652 0.23894 Eigenvalues --- 0.24026 0.24069 0.24672 0.24959 0.24993 Eigenvalues --- 0.25041 0.25120 0.25722 0.26083 0.26186 Eigenvalues --- 0.26625 0.30706 0.32297 0.33949 0.34195 Eigenvalues --- 0.34346 0.34684 0.34855 0.35032 0.35083 Eigenvalues --- 0.35143 0.35181 0.35279 0.35464 0.35634 Eigenvalues --- 0.35881 0.36213 0.37362 0.37960 0.39613 Eigenvalues --- 0.40057 0.41384 0.41635 0.41914 0.42297 Eigenvalues --- 0.43306 0.43588 0.44679 0.45152 0.45299 Eigenvalues --- 0.45819 0.46440 0.46658 0.46766 0.48621 Eigenvalues --- 0.49034 0.50734 0.51140 0.51321 0.52135 Eigenvalues --- 0.53147 0.54438 0.54873 0.55121 0.56249 Eigenvalues --- 0.59247 0.65738 1.22465 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 18 17 16 15 14 13 12 11 10 9 RFO step: Lambda=-5.00492811D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.36081492D-03 Quartic linear search produced a step of -0.47994. Iteration 1 RMS(Cart)= 0.00000803 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 3.37603 -0.00000 -0.00000 0.00000 -0.00000 3.37603 R2 3.19191 -0.00000 -0.00000 -0.00000 -0.00000 3.19191 R3 2.55270 -0.00000 0.00000 -0.00000 -0.00000 2.55270 R4 2.59553 -0.00000 -0.00000 0.00000 -0.00000 2.59553 R5 1.82745 0.00000 0.00000 -0.00000 0.00000 1.82745 R6 2.67655 -0.00000 0.00000 -0.00000 0.00000 2.67655 R7 2.57145 0.00000 0.00000 0.00000 0.00000 2.57145 R8 2.49914 0.00000 0.00000 0.00000 0.00000 2.49914 R9 2.57350 0.00000 -0.00000 0.00000 0.00000 2.57350 R10 2.50387 -0.00000 -0.00000 -0.00000 -0.00000 2.50387 R11 2.55151 -0.00000 -0.00000 0.00000 -0.00000 2.55151 R12 2.72707 0.00000 0.00000 -0.00000 0.00000 2.72707 R13 2.54026 -0.00000 0.00000 -0.00000 -0.00000 2.54026 R14 2.53732 0.00000 -0.00000 0.00000 0.00000 2.53732 R15 2.20884 -0.00000 -0.00000 0.00000 -0.00000 2.20884 R16 2.04358 0.00000 0.00000 -0.00000 0.00000 2.04358 R17 2.04128 0.00000 0.00000 -0.00000 0.00000 2.04128 R18 2.93078 -0.00000 -0.00000 -0.00000 -0.00000 2.93078 R19 2.05663 0.00000 0.00000 -0.00000 0.00000 2.05663 R20 2.06504 0.00000 0.00000 0.00000 0.00000 2.06504 R21 2.94902 -0.00000 -0.00000 -0.00000 -0.00000 2.94902 R22 2.79112 -0.00000 -0.00000 -0.00000 -0.00000 2.79112 R23 2.63834 0.00000 0.00000 -0.00000 -0.00000 2.63834 R24 2.63511 -0.00000 -0.00000 0.00000 0.00000 2.63511 R25 2.62339 0.00000 0.00000 -0.00000 -0.00000 2.62339 R26 2.04695 0.00000 0.00000 0.00000 0.00000 2.04695 R27 2.63846 -0.00000 -0.00000 0.00000 -0.00000 2.63846 R28 2.60831 -0.00000 -0.00000 -0.00000 -0.00000 2.60831 R29 2.05822 0.00000 0.00000 -0.00000 0.00000 2.05822 R30 2.58768 0.00000 0.00000 -0.00000 0.00000 2.58768 R31 2.60790 0.00000 -0.00000 0.00000 0.00000 2.60790 R32 2.05035 0.00000 0.00000 -0.00000 0.00000 2.05035 R33 2.65145 0.00000 0.00000 -0.00000 0.00000 2.65145 R34 2.04393 0.00000 0.00000 -0.00000 0.00000 2.04393 R35 2.76898 -0.00000 -0.00000 0.00000 -0.00000 2.76897 R36 2.65091 -0.00000 0.00000 -0.00000 0.00000 2.65091 R37 2.65207 -0.00000 -0.00000 -0.00000 -0.00000 2.65207 R38 2.61657 0.00000 -0.00000 0.00000 0.00000 2.61657 R39 2.05043 0.00000 0.00000 -0.00000 0.00000 2.05043 R40 2.65208 -0.00000 -0.00000 -0.00000 -0.00000 2.65208 R41 2.04911 0.00000 0.00000 -0.00000 0.00000 2.04911 R42 2.65336 -0.00000 -0.00000 0.00000 -0.00000 2.65336 R43 2.69216 0.00000 0.00000 -0.00000 0.00000 2.69216 R44 2.61506 0.00000 0.00000 -0.00000 0.00000 2.61506 R45 2.04961 0.00000 0.00000 -0.00000 0.00000 2.04961 R46 2.04923 0.00000 0.00000 -0.00000 0.00000 2.04923 A1 1.54884 -0.00000 -0.00000 0.00000 0.00000 1.54884 A2 1.89617 -0.00000 -0.00000 -0.00000 -0.00000 1.89617 A3 1.78269 0.00000 -0.00000 0.00000 0.00000 1.78269 A4 1.77505 -0.00000 -0.00000 0.00000 0.00000 1.77505 A5 1.91581 0.00000 0.00000 -0.00000 0.00000 1.91581 A6 2.10585 -0.00000 0.00000 -0.00000 -0.00000 2.10585 A7 2.25380 -0.00000 -0.00000 0.00000 -0.00000 2.25380 A8 1.95270 -0.00000 -0.00000 0.00000 0.00000 1.95270 A9 2.02158 -0.00000 0.00000 -0.00000 -0.00000 2.02158 A10 2.14703 -0.00000 -0.00000 0.00000 -0.00000 2.14702 A11 2.11453 0.00000 -0.00000 0.00000 0.00000 2.11453 A12 1.92952 -0.00000 -0.00000 -0.00000 -0.00000 1.92952 A13 2.21873 0.00000 -0.00000 0.00000 0.00000 2.21873 A14 2.13493 0.00000 0.00000 -0.00000 -0.00000 2.13493 A15 1.94370 -0.00000 0.00000 -0.00000 -0.00000 1.94369 A16 1.88173 0.00000 0.00000 -0.00000 -0.00000 1.88173 A17 1.91143 0.00000 -0.00000 0.00000 0.00000 1.91143 A18 1.92817 0.00000 0.00000 -0.00000 -0.00000 1.92817 A19 1.88669 0.00000 0.00000 0.00000 0.00000 1.88669 A20 1.91213 -0.00000 -0.00000 0.00000 -0.00000 1.91213 A21 1.81920 -0.00000 0.00000 -0.00000 -0.00000 1.81920 A22 1.94306 0.00000 0.00000 -0.00000 -0.00000 1.94306 A23 1.95898 0.00000 -0.00000 0.00000 0.00000 1.95898 A24 1.89904 -0.00000 0.00000 -0.00000 -0.00000 1.89904 A25 1.93109 0.00000 -0.00000 0.00000 0.00000 1.93109 A26 1.91027 0.00000 -0.00000 0.00000 0.00000 1.91027 A27 2.08985 0.00000 0.00000 0.00000 0.00000 2.08985 A28 2.12190 -0.00000 -0.00000 0.00000 0.00000 2.12190 A29 2.06513 -0.00000 0.00000 -0.00000 -0.00000 2.06513 A30 2.07751 0.00000 -0.00000 0.00000 0.00000 2.07751 A31 2.12488 0.00000 0.00000 -0.00000 0.00000 2.12488 A32 2.07944 -0.00000 -0.00000 0.00000 -0.00000 2.07944 A33 2.06659 -0.00000 -0.00000 0.00000 -0.00000 2.06659 A34 2.08696 0.00000 -0.00000 0.00000 0.00000 2.08696 A35 2.12901 0.00000 0.00000 -0.00000 -0.00000 2.12901 A36 2.06293 -0.00000 0.00000 -0.00000 -0.00000 2.06293 A37 2.07012 0.00000 0.00000 -0.00000 0.00000 2.07012 A38 2.14946 0.00000 -0.00000 0.00000 0.00000 2.14946 A39 2.09969 0.00000 0.00000 0.00000 0.00000 2.09969 A40 2.05458 -0.00000 0.00000 -0.00000 -0.00000 2.05458 A41 2.09677 0.00000 0.00000 -0.00000 0.00000 2.09677 A42 2.13017 -0.00000 -0.00000 0.00000 -0.00000 2.13017 A43 2.23315 -0.00000 -0.00000 0.00000 0.00000 2.23315 A44 2.04278 0.00000 0.00000 -0.00000 0.00000 2.04278 A45 2.00701 -0.00000 -0.00000 0.00000 -0.00000 2.00701 A46 1.96749 0.00000 0.00000 -0.00000 -0.00000 1.96749 A47 2.18603 -0.00000 -0.00000 -0.00000 -0.00000 2.18603 A48 2.12821 0.00000 -0.00000 0.00000 0.00000 2.12821 A49 1.95267 0.00000 -0.00000 0.00000 0.00000 1.95267 A50 2.09826 -0.00000 0.00000 -0.00000 -0.00000 2.09826 A51 2.23222 0.00000 0.00000 0.00000 0.00000 2.23222 A52 2.00290 -0.00000 0.00000 -0.00000 -0.00000 2.00290 A53 2.09908 -0.00000 -0.00000 0.00000 -0.00000 2.09908 A54 2.18119 0.00000 0.00000 -0.00000 0.00000 2.18119 A55 2.11977 -0.00000 -0.00000 0.00000 -0.00000 2.11977 A56 2.08573 -0.00000 0.00000 -0.00000 -0.00000 2.08573 A57 2.07768 0.00000 -0.00000 0.00000 0.00000 2.07768 A58 2.10706 -0.00000 0.00000 -0.00000 -0.00000 2.10706 A59 2.10375 0.00000 -0.00000 0.00000 0.00000 2.10375 A60 2.07237 0.00000 0.00000 -0.00000 -0.00000 2.07237 A61 2.09045 0.00000 0.00000 -0.00000 -0.00000 2.09045 A62 2.10074 -0.00000 -0.00000 0.00000 -0.00000 2.10074 A63 2.09199 -0.00000 -0.00000 0.00000 0.00000 2.09199 A64 2.09355 -0.00000 -0.00000 0.00000 0.00000 2.09355 A65 2.09395 -0.00000 0.00000 -0.00000 -0.00000 2.09395 A66 2.09569 0.00000 -0.00000 0.00000 0.00000 2.09569 A67 2.09027 0.00000 0.00000 -0.00000 -0.00000 2.09027 A68 2.09115 -0.00000 -0.00000 -0.00000 -0.00000 2.09115 A69 2.10177 0.00000 -0.00000 0.00000 0.00000 2.10177 A70 2.10736 -0.00000 -0.00000 0.00000 0.00000 2.10736 A71 2.07637 0.00000 0.00000 -0.00000 0.00000 2.07637 A72 2.09945 -0.00000 -0.00000 -0.00000 -0.00000 2.09945 A73 3.14162 0.00000 0.00000 -0.00000 0.00000 3.14162 A74 3.14176 -0.00000 -0.00000 -0.00000 -0.00000 3.14176 D1 -0.01462 -0.00000 -0.00000 -0.00000 -0.00000 -0.01463 D2 3.06954 -0.00000 -0.00000 0.00000 -0.00000 3.06954 D3 0.00536 0.00000 0.00000 0.00000 0.00001 0.00537 D4 3.13754 0.00000 0.00000 -0.00000 0.00000 3.13755 D5 -2.98224 -0.00000 0.00000 -0.00001 -0.00000 -2.98225 D6 -0.93786 -0.00000 0.00001 -0.00001 -0.00000 -0.93786 D7 1.21038 -0.00000 0.00001 -0.00001 -0.00000 1.21038 D8 0.00319 0.00000 0.00001 0.00001 0.00002 0.00321 D9 3.13437 0.00000 0.00000 0.00000 0.00000 3.13438 D10 -0.01169 -0.00000 -0.00001 -0.00001 -0.00002 -0.01171 D11 3.13377 -0.00000 0.00000 -0.00001 -0.00000 3.13377 D12 -0.01326 -0.00000 -0.00001 0.00000 -0.00000 -0.01327 D13 -3.03326 0.00000 0.00000 0.00000 0.00000 -3.03325 D14 0.00625 -0.00000 -0.00000 -0.00001 -0.00001 0.00624 D15 -3.12515 0.00000 0.00001 0.00000 0.00001 -3.12514 D16 0.01660 0.00000 0.00001 0.00000 0.00002 0.01662 D17 -3.12864 0.00000 -0.00000 0.00000 0.00000 -3.12864 D18 3.02326 0.00000 0.00000 0.00000 0.00001 3.02327 D19 -0.12198 -0.00000 -0.00001 0.00000 -0.00001 -0.12199 D20 1.72660 -0.00000 -0.00001 0.00000 -0.00001 1.72659 D21 -0.39135 0.00000 -0.00001 0.00001 -0.00001 -0.39136 D22 -2.47073 -0.00000 -0.00001 0.00000 -0.00001 -2.47074 D23 -1.26729 0.00000 -0.00000 0.00000 -0.00000 -1.26729 D24 2.89794 0.00000 -0.00000 0.00001 0.00000 2.89795 D25 0.81856 0.00000 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0.00000 -0.00000 -0.00000 -2.25978 D44 1.00434 -0.00000 0.00000 -0.00000 -0.00000 1.00433 D45 0.20840 -0.00000 -0.00001 0.00000 -0.00001 0.20839 D46 -2.95870 -0.00000 -0.00001 0.00000 -0.00001 -2.95870 D47 -1.81567 -0.00000 -0.00001 0.00000 -0.00001 -1.81568 D48 1.30042 -0.00000 -0.00001 0.00000 -0.00001 1.30042 D49 2.37498 0.00000 -0.00001 0.00000 -0.00001 2.37497 D50 -0.79211 0.00000 -0.00001 0.00000 -0.00001 -0.79212 D51 -3.04062 -0.00000 -0.00000 -0.00000 -0.00000 -3.04063 D52 0.04462 0.00000 -0.00000 0.00000 0.00000 0.04462 D53 -0.01759 -0.00000 0.00000 -0.00000 -0.00000 -0.01759 D54 3.06766 0.00000 -0.00000 0.00000 0.00000 3.06766 D55 -0.01071 0.00000 0.00000 0.00000 0.00000 -0.01071 D56 3.06894 0.00000 0.00000 -0.00000 0.00000 3.06895 D57 -3.03146 0.00000 0.00000 0.00000 0.00000 -3.03146 D58 0.04819 -0.00000 0.00000 0.00000 0.00000 0.04819 D59 -3.13974 -0.00000 -0.00000 0.00000 -0.00000 -3.13975 D60 -0.03631 0.00000 -0.00000 0.00000 0.00000 -0.03631 D61 0.05671 -0.00000 -0.00000 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0.00001 -0.00000 -3.08527 D80 0.05335 0.00000 -0.00001 0.00000 -0.00000 0.05335 D81 0.06298 0.00000 -0.00001 0.00000 -0.00000 0.06298 D82 -3.08158 0.00000 -0.00001 0.00000 -0.00000 -3.08159 D83 3.14027 -0.00000 0.00000 -0.00000 -0.00000 3.14027 D84 0.00436 -0.00000 -0.00000 -0.00000 -0.00000 0.00436 D85 0.00164 -0.00000 -0.00000 0.00000 -0.00000 0.00164 D86 -3.13427 -0.00000 -0.00000 0.00000 -0.00000 -3.13427 D87 -3.14043 0.00000 -0.00000 0.00000 0.00000 -3.14043 D88 0.00154 0.00000 -0.00000 0.00000 0.00000 0.00154 D89 -0.00174 0.00000 0.00000 -0.00000 0.00000 -0.00174 D90 3.14023 -0.00000 0.00000 -0.00000 0.00000 3.14023 D91 -0.00064 -0.00000 0.00000 -0.00000 -0.00000 -0.00064 D92 -3.14017 0.00000 0.00000 -0.00000 -0.00000 -3.14017 D93 3.13538 -0.00000 0.00000 -0.00000 0.00000 3.13538 D94 -0.00415 0.00000 0.00000 -0.00000 0.00000 -0.00415 D95 -0.00030 0.00000 0.00000 0.00000 0.00000 -0.00030 D96 -3.14048 0.00000 -0.00000 0.00000 0.00000 -3.14048 D97 3.13924 0.00000 0.00000 0.00000 0.00000 3.13924 D98 -0.00094 0.00000 -0.00000 0.00000 0.00000 -0.00094 D99 0.00021 -0.00000 -0.00000 -0.00000 -0.00000 0.00021 D100 -3.14138 -0.00000 -0.00000 -0.00000 -0.00000 -3.14138 D101 3.14039 -0.00000 0.00000 -0.00000 -0.00000 3.14039 D102 -0.00119 -0.00000 0.00000 -0.00000 -0.00000 -0.00119 D103 0.00082 0.00000 -0.00000 0.00000 -0.00000 0.00082 D104 -3.14115 0.00000 0.00000 0.00000 0.00000 -3.14115 D105 -3.14078 0.00000 -0.00000 0.00000 0.00000 -3.14078 D106 0.00044 0.00000 0.00000 0.00000 0.00000 0.00044 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000044 0.000006 NO RMS Displacement 0.000008 0.000004 NO Predicted change in Energy=-3.846809D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.175727 5.357356 7.775165 2 9 0 0.039428 7.367802 1.070440 3 9 0 2.829077 10.167615 4.825043 4 8 0 2.569198 5.935565 5.052246 5 1 0 1.619649 5.752490 5.047900 6 7 0 4.946174 6.168439 1.651966 7 7 0 4.798940 8.214944 2.636046 8 7 0 4.641373 7.222434 3.555118 9 7 0 1.773000 7.738332 8.786677 10 7 0 0.083069 9.097202 16.079736 11 6 0 4.981678 7.522440 1.521304 12 6 0 4.720403 6.019762 2.946531 13 6 0 4.279591 7.531782 4.917454 14 6 0 2.759991 7.335104 5.157083 15 6 0 1.972631 8.099975 4.047864 16 6 0 1.291085 7.382825 3.062761 17 6 0 0.697447 8.074074 2.015394 18 6 0 0.724738 9.467964 1.939651 19 6 0 1.427032 10.159975 2.905581 20 6 0 2.046133 9.487033 3.924875 21 6 0 2.370514 7.854601 6.483712 22 6 0 2.086503 7.135468 7.626820 23 6 0 1.806256 5.512967 9.415984 24 6 0 1.626285 6.854229 9.786507 25 6 0 1.295648 7.315248 11.137499 26 6 0 1.202285 6.420530 12.213889 27 6 0 0.890340 6.872893 13.484817 28 6 0 0.665288 8.241041 13.701870 29 6 0 0.757380 9.145097 12.631498 30 6 0 1.069928 8.681473 11.365655 31 6 0 0.345385 8.711312 15.008041 32 1 0 5.156752 8.018854 0.576645 33 1 0 4.611110 5.090781 3.486785 34 1 0 1.257299 6.300157 3.066557 35 1 0 0.163371 9.958197 1.145411 36 1 0 2.317615 8.932554 6.595273 37 1 0 1.725681 4.634344 10.041599 38 1 0 1.378712 5.360157 12.066250 39 1 0 0.820993 6.176281 14.312898 40 1 0 0.583210 10.201992 12.801803 41 1 0 1.143674 9.372200 10.532955 42 1 0 4.565185 8.563853 5.111647 43 1 0 4.819220 6.868656 5.598053 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.318401 0.000000 3 F 5.680553 5.451434 0.000000 4 O 2.811304 4.930094 4.246105 0.000000 5 H 2.811285 4.574551 4.583198 0.967046 0.000000 6 N 6.769549 5.084565 5.526656 4.155256 4.771913 7 N 6.438757 5.081508 3.533410 4.000668 4.689201 8 N 5.231321 5.231888 3.683913 2.862051 3.676948 9 N 2.618089 7.917252 4.765634 4.222543 4.236217 10 N 9.345136 15.108662 11.634194 11.738071 11.629685 11 C 7.188304 4.965182 4.748192 4.561336 5.183902 12 C 5.498169 5.220005 4.930578 3.011446 3.755244 13 C 4.161836 5.727599 3.010008 2.343400 3.202841 14 C 3.332747 4.909500 2.852743 1.416370 1.953706 15 C 4.632060 3.624694 2.369101 2.459543 2.575918 16 C 5.204985 2.352915 3.636773 2.772398 2.589734 17 C 6.537647 1.350832 4.101327 4.159224 3.928906 18 C 7.283933 2.373996 3.639126 5.056494 4.926137 19 C 6.880301 3.617930 2.376998 4.874255 4.904340 20 C 5.647632 4.082377 1.373497 3.762644 3.922994 21 C 2.818159 5.913920 2.882967 2.402347 2.654095 22 C 1.786518 6.872453 4.194674 2.881179 2.963343 23 C 1.689086 8.729844 6.617299 4.450042 4.378624 24 C 2.566712 8.874215 6.086162 4.913884 4.865004 25 C 3.989132 10.145271 7.094682 6.368340 6.295268 26 C 4.666926 11.243932 8.442876 7.307035 7.209151 27 C 6.045593 12.453342 9.466023 8.649011 8.542175 28 C 6.761871 12.677037 9.337652 9.151835 9.055102 29 C 6.320020 11.718885 8.141143 8.427860 8.352499 30 C 5.016390 10.429723 6.934179 7.046060 6.985353 31 C 8.180077 14.005546 10.582202 10.572037 10.468179 32 H 8.233394 5.182153 5.299446 5.573737 6.135114 33 H 4.938862 5.650117 5.544440 2.708087 3.438572 34 H 4.889108 2.570517 4.529900 2.407690 2.087333 35 H 8.316907 2.594441 4.548575 6.101880 5.919302 36 H 3.767534 6.177569 2.218262 3.380261 3.604763 37 H 2.421159 9.528742 7.684207 5.224781 5.118449 38 H 4.364476 11.257537 8.811941 7.137548 7.033435 39 H 6.726656 13.318906 10.487257 9.427292 9.309008 40 H 7.160565 12.081109 8.286966 9.066542 8.999737 41 H 4.978907 9.735305 6.004459 6.624255 6.588981 42 H 4.804732 6.184203 2.380812 3.300816 4.072346 43 H 3.743247 6.602638 3.929548 2.496230 3.433038 6 7 8 9 10 6 N 0.000000 7 N 2.275583 0.000000 8 N 2.196770 1.361836 0.000000 9 N 7.964779 6.871225 5.988566 0.000000 10 N 15.504451 14.274124 13.459530 7.608620 0.000000 11 C 1.360754 1.324993 2.083797 7.945305 15.440990 12 C 1.322488 2.218421 1.350201 6.763725 14.263821 13 C 3.600896 2.437469 1.443102 4.614818 12.027380 14 C 4.292593 3.359622 2.473577 3.782948 11.383112 15 C 4.279384 3.161404 2.852203 4.756783 12.220100 16 C 4.101799 3.630366 3.390069 5.755158 13.184841 17 C 4.670676 4.150578 4.318632 6.864387 14.114884 18 C 5.365646 4.319045 4.795014 7.139485 14.159491 19 C 5.467018 3.901994 4.402617 6.369563 13.285107 20 C 4.958772 3.295032 3.464159 5.173942 12.318532 21 C 5.729131 4.564168 3.759402 2.382055 9.942843 22 C 6.694158 5.781903 4.807669 1.344246 8.905837 23 C 8.400518 7.888244 6.731264 2.312873 7.760264 24 C 8.812646 7.940174 6.932282 1.342692 6.856907 25 C 10.228238 9.238897 8.288245 2.435822 5.391791 26 C 11.208679 10.387055 9.351187 3.715925 4.833424 27 C 12.528464 11.609224 10.620327 4.858044 3.511814 28 C 12.954608 11.812714 10.945474 5.063483 2.593499 29 C 12.122566 10.821665 10.057967 4.218189 3.513878 30 C 10.756226 9.504170 8.711401 2.834600 4.834178 31 C 14.353334 13.158525 12.322407 6.456790 1.168867 32 H 2.150510 2.099433 3.125892 8.884430 16.347811 33 H 2.154106 3.243367 2.132962 6.569113 13.969144 34 H 3.953001 4.049070 3.541361 5.920648 13.362077 35 H 6.123240 5.171984 5.774390 8.118353 14.959339 36 H 6.243872 4.727305 4.191289 2.554413 9.745530 37 H 9.116522 8.781107 7.567953 3.348404 7.685986 38 H 11.037999 10.429598 9.303354 4.070230 5.634915 39 H 13.316020 12.503163 11.463838 5.821120 3.492567 40 H 12.634234 11.183172 10.528420 4.858648 3.495075 41 H 10.178166 8.778461 8.096024 2.472866 5.653962 42 H 4.225229 2.510972 2.056209 4.688670 11.860556 43 H 4.009741 3.253673 2.080955 4.494788 11.715939 11 12 13 14 15 11 C 0.000000 12 C 2.087480 0.000000 13 C 3.467975 2.522907 0.000000 14 C 4.264959 3.234174 1.550900 0.000000 15 C 3.971325 3.618076 2.530039 1.560555 0.000000 16 C 4.002007 3.692109 3.520404 2.558545 1.396151 17 C 4.347765 4.612091 4.641959 3.830192 2.399520 18 C 4.699108 5.373010 5.025246 4.363853 2.805921 19 C 4.637707 5.290495 4.369454 3.850447 2.417869 20 C 4.272494 4.486740 3.129945 2.580451 1.394438 21 C 5.617295 4.626042 2.490372 1.476995 2.480297 22 C 6.768243 5.485192 3.508186 2.567691 3.708391 23 C 8.743412 7.113573 5.516319 4.729485 5.961291 24 C 8.945320 7.553487 5.586303 4.790417 5.882504 25 C 10.300532 8.972134 6.902157 6.157115 7.164986 26 C 11.394270 9.920771 7.996415 7.284325 8.372450 27 C 12.660434 11.245119 9.236929 8.547536 9.577743 28 C 12.942712 11.707065 9.525345 8.844313 9.743145 29 C 11.996420 10.921165 8.632220 7.946911 8.732003 30 C 10.656284 9.554702 7.294041 6.573841 7.396153 31 C 14.310859 13.109739 10.894458 10.235508 11.097168 32 H 1.081416 3.130994 4.455253 5.214633 4.711112 33 H 3.148555 1.080197 2.848720 3.354627 4.041242 34 H 4.213405 3.476509 3.751929 2.774797 2.171177 35 H 5.412051 6.286639 6.087616 5.451291 3.892383 36 H 5.901763 5.250815 2.937105 2.194523 2.702127 37 H 9.567551 7.824816 6.416733 5.676477 6.927946 38 H 11.351331 9.735053 8.014757 7.317440 8.494342 39 H 13.518443 12.017662 10.103150 9.430351 10.507035 40 H 12.400652 11.477535 9.108030 8.449802 9.109358 41 H 9.968036 9.032478 6.689915 5.971787 6.660490 42 H 3.761459 3.344282 1.088322 2.184173 2.840450 43 H 4.132034 2.785849 1.092772 2.156954 3.467319 16 17 18 19 20 16 C 0.000000 17 C 1.388239 0.000000 18 C 2.435145 1.396213 0.000000 19 C 2.784915 2.382374 1.380260 0.000000 20 C 2.396045 2.731579 2.384861 1.369343 0.000000 21 C 3.618100 4.776315 5.095096 4.359808 3.052491 22 C 4.639451 5.856496 6.295937 5.645586 4.385873 23 C 6.642681 7.909326 8.526853 8.007736 6.782552 24 C 6.752817 7.920919 8.319708 7.636413 6.439460 25 C 8.075023 9.173138 9.463643 8.710580 7.569797 26 C 9.202013 10.344001 10.727295 10.033870 8.878247 27 C 10.442216 11.533763 11.834385 11.091130 9.978079 28 C 10.691997 11.687712 11.826185 10.991925 9.952329 29 C 9.744289 10.670161 10.696770 9.801625 8.808125 30 C 8.406751 9.377369 9.465055 8.595717 7.547656 31 C 12.056075 13.013027 13.095771 12.236752 11.239699 32 H 4.639902 4.685985 4.858031 4.890722 4.800224 33 H 4.056578 5.136320 6.054522 6.014389 5.108626 34 H 1.083201 2.136623 3.404194 3.866900 3.393398 35 H 3.403015 2.142901 1.089164 2.176178 3.390017 36 H 3.991749 4.933276 4.949619 3.989176 2.740834 37 H 7.513135 8.792552 9.487219 9.030202 7.814447 38 H 9.228309 10.433080 10.947591 10.342071 9.151969 39 H 11.324413 12.443692 12.803971 12.098098 10.971466 40 H 10.163549 10.994894 10.887845 9.932220 9.025029 41 H 7.731956 8.627461 8.604042 7.673181 6.670407 42 H 4.038873 4.978560 5.062411 4.154797 2.933651 43 H 4.374907 5.592628 6.074956 5.439589 4.164784 21 22 23 24 25 21 C 0.000000 22 C 1.380040 0.000000 23 C 3.794714 2.431492 0.000000 24 C 3.530308 2.226015 1.403089 0.000000 25 C 4.806659 3.603144 2.544121 1.465278 0.000000 26 C 6.021316 4.725905 3.002786 2.502010 1.402801 27 C 7.222889 5.984637 4.386765 3.770870 2.422778 28 C 7.426906 6.336275 5.207016 4.263430 2.798293 29 C 6.485587 5.554455 4.963067 3.754603 2.422831 30 C 5.119435 4.171624 3.792470 2.478319 1.403416 31 C 8.803367 7.745786 6.605653 5.688047 4.222924 32 H 6.533265 7.740270 9.779530 9.931874 11.266536 33 H 4.651940 5.262535 6.572735 7.190649 8.629831 34 H 3.915673 4.709705 6.421545 6.752842 8.134617 35 H 6.147687 7.326315 9.532130 9.297487 10.397551 36 H 1.085001 2.084951 4.462227 3.870574 4.928683 37 H 4.841944 3.495279 1.081604 2.236704 2.927998 38 H 6.194405 4.833346 2.688876 2.736927 2.166070 39 H 8.155607 6.872059 5.038898 4.647185 3.406714 40 H 6.973017 6.200315 5.911562 4.624666 3.407457 41 H 4.494954 3.786492 4.071894 2.670258 2.149331 42 H 2.683688 3.809231 5.953730 5.780507 6.968485 43 H 2.784357 3.413917 5.049004 5.266706 6.580310 26 27 28 29 30 26 C 0.000000 27 C 1.384630 0.000000 28 C 2.411786 1.403421 0.000000 29 C 2.792060 2.430790 1.404099 0.000000 30 C 2.418446 2.791784 2.411558 1.383831 0.000000 31 C 3.713387 2.448871 1.424631 2.450687 3.713869 32 H 12.394269 13.643182 13.874227 12.881862 11.556122 33 H 9.463122 10.815762 11.394807 10.719817 9.354659 34 H 9.148290 10.440442 10.827160 9.991581 8.636018 35 H 11.666432 12.740036 12.683265 11.530142 10.339500 36 H 6.254844 7.331107 7.328854 6.238230 4.937238 37 H 2.860638 4.191020 5.246931 5.290754 4.308410 38 H 1.085042 2.130542 3.388764 3.877025 3.408419 39 H 2.147296 1.084341 2.158896 3.412480 3.876105 40 H 3.876641 3.412292 2.159209 1.084604 2.147415 41 H 3.397253 3.876107 3.398587 2.145852 1.084404 42 H 8.145230 9.299129 9.439562 8.448986 7.165422 43 H 7.553299 8.811195 9.209259 8.435050 7.113982 31 32 33 34 35 31 C 0.000000 32 H 15.228065 0.000000 33 H 12.807966 4.164162 0.000000 34 H 12.216558 4.935516 3.589879 0.000000 35 H 13.919783 5.386873 6.996867 4.274194 0.000000 36 H 8.643686 6.717100 5.448122 4.528313 5.949261 37 H 6.572095 10.621324 7.176324 7.186482 10.484578 38 H 4.577351 12.383589 9.172142 9.049465 11.911496 39 H 2.671294 14.521658 11.521633 11.255483 13.715614 40 H 2.673232 13.233967 11.363011 10.509697 11.666498 41 H 4.593520 10.819633 8.944394 8.074495 9.456763 42 H 10.759510 4.605782 3.834647 4.499869 6.086969 43 H 10.581042 5.162502 2.767960 4.406693 7.144803 36 37 38 39 40 36 H 0.000000 37 H 5.540953 0.000000 38 H 6.601147 2.178624 0.000000 39 H 8.330586 4.630338 2.454493 0.000000 40 H 6.568154 6.318439 4.961575 4.306541 0.000000 41 H 4.132405 4.798692 4.301480 4.960443 2.479989 42 H 2.718208 6.914351 8.293598 10.216775 8.813519 43 H 3.392956 5.857238 7.479989 9.613206 8.997162 41 42 43 41 H 0.000000 42 H 6.461481 0.000000 43 H 6.643089 1.781801 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): 0.3450173 0.0570255 0.0542939 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2809.4504492825 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-17377.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37002432. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 3046. Iteration 1 A*A^-1 deviation from orthogonality is 2.47D-15 for 2300 2121. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 3046. Iteration 1 A^-1*A deviation from orthogonality is 1.72D-15 for 1931 1802. Error on total polarization charges = 0.00971 SCF Done: E(RM06L) = -1754.61736568 A.U. after 5 cycles NFock= 5 Conv=0.57D-08 -V/T= 2.0065 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000001381 0.000000078 0.000000612 2 9 0.000002099 0.000000044 -0.000000699 3 9 0.000002002 -0.000000932 -0.000000348 4 8 -0.000000038 -0.000000692 0.000000188 5 1 -0.000000599 -0.000000056 0.000000242 6 7 0.000000573 -0.000002579 0.000001076 7 7 0.000001792 -0.000001974 0.000000702 8 7 0.000001005 -0.000002223 0.000000565 9 7 -0.000000437 0.000000495 -0.000000402 10 7 -0.000002508 0.000002826 -0.000001168 11 6 0.000002362 -0.000002493 0.000001588 12 6 0.000001032 -0.000002038 0.000001298 13 6 0.000000508 -0.000001646 0.000000966 14 6 0.000000315 -0.000000390 0.000000502 15 6 0.000001570 -0.000000580 0.000000052 16 6 0.000001314 -0.000000136 -0.000000299 17 6 0.000001903 -0.000000069 -0.000000679 18 6 0.000002853 -0.000000421 -0.000000808 19 6 0.000002761 -0.000000247 -0.000000895 20 6 0.000002219 -0.000000393 -0.000000219 21 6 0.000000313 -0.000000473 -0.000000248 22 6 -0.000000600 0.000000423 0.000000549 23 6 -0.000002099 0.000000682 -0.000000169 24 6 -0.000001416 0.000000978 0.000000233 25 6 -0.000001649 0.000001404 -0.000000459 26 6 -0.000002495 0.000001586 -0.000000198 27 6 -0.000002803 0.000002173 -0.000000339 28 6 -0.000002070 0.000001994 -0.000000912 29 6 -0.000001248 0.000001764 -0.000000704 30 6 -0.000001041 0.000001201 -0.000000677 31 6 -0.000002365 0.000002634 -0.000000557 32 1 0.000002554 -0.000002820 0.000000914 33 1 -0.000000146 -0.000002083 0.000001459 34 1 0.000000605 -0.000000360 -0.000000101 35 1 0.000003306 0.000000057 -0.000001255 36 1 0.000000722 -0.000000036 -0.000000168 37 1 -0.000002756 0.000000710 0.000000471 38 1 -0.000003039 0.000001281 0.000000107 39 1 -0.000003446 0.000002064 -0.000000148 40 1 -0.000000761 0.000002047 -0.000001045 41 1 -0.000000358 0.000001324 -0.000000763 42 1 0.000001152 -0.000001449 0.000000657 43 1 0.000000296 -0.000001673 0.000001077 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003446 RMS 0.000001422 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000364 RMS 0.000000095 Search for a local minimum. Step number 19 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 19 DE= -5.55D-11 DEPred=-3.85D-11 R= 1.44D+00 Trust test= 1.44D+00 RLast= 4.66D-05 DXMaxT set to 3.81D-01 ITU= 0 0 0 0 0 0 0 0 0 0 1 1 1 0 1 0 -1 1 0 Eigenvalues --- 0.00218 0.00581 0.00766 0.00965 0.01142 Eigenvalues --- 0.01245 0.01528 0.01582 0.01643 0.01794 Eigenvalues --- 0.01807 0.01828 0.01983 0.02041 0.02049 Eigenvalues --- 0.02067 0.02120 0.02127 0.02145 0.02170 Eigenvalues --- 0.02172 0.02188 0.02206 0.02211 0.02220 Eigenvalues --- 0.02241 0.02281 0.02298 0.02402 0.02436 Eigenvalues --- 0.02462 0.02471 0.03584 0.04601 0.05231 Eigenvalues --- 0.05529 0.05985 0.06578 0.07041 0.07484 Eigenvalues --- 0.08496 0.08560 0.09231 0.12649 0.13397 Eigenvalues --- 0.15142 0.15661 0.15850 0.15982 0.16001 Eigenvalues --- 0.16005 0.16007 0.16024 0.16035 0.16169 Eigenvalues --- 0.16428 0.17482 0.20390 0.21940 0.22204 Eigenvalues --- 0.22939 0.23103 0.23380 0.23659 0.23933 Eigenvalues --- 0.24047 0.24142 0.24611 0.24946 0.24996 Eigenvalues --- 0.25028 0.25123 0.25720 0.26074 0.26160 Eigenvalues --- 0.26536 0.30397 0.32340 0.33987 0.34216 Eigenvalues --- 0.34281 0.34670 0.34856 0.35031 0.35090 Eigenvalues --- 0.35143 0.35184 0.35278 0.35465 0.35646 Eigenvalues --- 0.35901 0.36235 0.37270 0.37887 0.39594 Eigenvalues --- 0.40338 0.41391 0.41663 0.41873 0.42293 Eigenvalues --- 0.43335 0.43638 0.44674 0.45032 0.45336 Eigenvalues --- 0.45737 0.46440 0.46659 0.46745 0.48690 Eigenvalues --- 0.48928 0.50847 0.51110 0.51475 0.52136 Eigenvalues --- 0.53106 0.54351 0.54772 0.55202 0.56234 Eigenvalues --- 0.59087 0.65669 1.22492 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 19 18 17 16 15 14 13 12 11 10 RFO step: Lambda=-9.79227037D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.17998016D-03 Quartic linear search produced a step of -0.10199. Iteration 1 RMS(Cart)= 0.00001683 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 3.37603 0.00000 0.00000 0.00000 0.00000 3.37603 R2 3.19191 -0.00000 0.00000 -0.00000 -0.00000 3.19191 R3 2.55270 -0.00000 0.00000 -0.00000 -0.00000 2.55270 R4 2.59553 -0.00000 0.00000 -0.00000 -0.00000 2.59553 R5 1.82745 0.00000 -0.00000 0.00000 0.00000 1.82745 R6 2.67655 0.00000 -0.00000 -0.00000 -0.00000 2.67655 R7 2.57145 0.00000 -0.00000 0.00000 0.00000 2.57145 R8 2.49914 -0.00000 -0.00000 0.00000 0.00000 2.49914 R9 2.57350 0.00000 -0.00000 0.00000 0.00000 2.57350 R10 2.50387 -0.00000 0.00000 -0.00000 -0.00000 2.50387 R11 2.55151 -0.00000 0.00000 -0.00000 -0.00000 2.55151 R12 2.72707 0.00000 -0.00000 0.00000 0.00000 2.72707 R13 2.54026 -0.00000 0.00000 -0.00000 -0.00000 2.54026 R14 2.53732 -0.00000 -0.00000 -0.00000 -0.00000 2.53732 R15 2.20884 -0.00000 0.00000 -0.00000 -0.00000 2.20884 R16 2.04358 0.00000 -0.00000 0.00000 0.00000 2.04358 R17 2.04128 0.00000 -0.00000 0.00000 0.00000 2.04128 R18 2.93078 0.00000 0.00000 0.00000 0.00000 2.93078 R19 2.05663 0.00000 -0.00000 0.00000 0.00000 2.05663 R20 2.06504 0.00000 -0.00000 0.00000 0.00000 2.06504 R21 2.94902 -0.00000 0.00000 -0.00000 -0.00000 2.94902 R22 2.79112 -0.00000 0.00000 -0.00000 -0.00000 2.79111 R23 2.63834 0.00000 0.00000 0.00000 0.00000 2.63834 R24 2.63511 0.00000 -0.00000 -0.00000 -0.00000 2.63511 R25 2.62339 0.00000 0.00000 -0.00000 0.00000 2.62339 R26 2.04695 0.00000 -0.00000 0.00000 0.00000 2.04695 R27 2.63846 -0.00000 0.00000 -0.00000 -0.00000 2.63846 R28 2.60831 0.00000 0.00000 0.00000 0.00000 2.60831 R29 2.05822 0.00000 -0.00000 0.00000 0.00000 2.05822 R30 2.58768 0.00000 -0.00000 0.00000 0.00000 2.58768 R31 2.60790 -0.00000 -0.00000 -0.00000 -0.00000 2.60790 R32 2.05035 0.00000 -0.00000 0.00000 0.00000 2.05035 R33 2.65145 0.00000 -0.00000 0.00000 0.00000 2.65145 R34 2.04393 0.00000 -0.00000 0.00000 0.00000 2.04393 R35 2.76897 -0.00000 0.00000 -0.00000 -0.00000 2.76897 R36 2.65091 -0.00000 -0.00000 -0.00000 -0.00000 2.65091 R37 2.65207 -0.00000 0.00000 -0.00000 -0.00000 2.65207 R38 2.61657 0.00000 -0.00000 0.00000 0.00000 2.61657 R39 2.05043 0.00000 -0.00000 0.00000 0.00000 2.05043 R40 2.65208 -0.00000 0.00000 -0.00000 -0.00000 2.65208 R41 2.04911 0.00000 -0.00000 0.00000 0.00000 2.04911 R42 2.65336 -0.00000 0.00000 -0.00000 -0.00000 2.65336 R43 2.69216 0.00000 -0.00000 0.00000 0.00000 2.69216 R44 2.61506 0.00000 -0.00000 0.00000 0.00000 2.61506 R45 2.04961 0.00000 -0.00000 0.00000 0.00000 2.04961 R46 2.04923 0.00000 -0.00000 0.00000 0.00000 2.04923 A1 1.54884 -0.00000 -0.00000 -0.00000 -0.00000 1.54884 A2 1.89617 -0.00000 0.00000 -0.00000 -0.00000 1.89617 A3 1.78269 -0.00000 -0.00000 -0.00000 -0.00000 1.78269 A4 1.77505 -0.00000 -0.00000 -0.00000 -0.00000 1.77505 A5 1.91581 0.00000 -0.00000 0.00000 0.00000 1.91581 A6 2.10585 -0.00000 0.00000 -0.00000 -0.00000 2.10585 A7 2.25380 -0.00000 0.00000 -0.00000 -0.00000 2.25380 A8 1.95270 -0.00000 -0.00000 -0.00000 -0.00000 1.95270 A9 2.02158 0.00000 0.00000 0.00000 0.00000 2.02158 A10 2.14702 -0.00000 0.00000 -0.00000 -0.00000 2.14702 A11 2.11453 -0.00000 -0.00000 0.00000 0.00000 2.11453 A12 1.92952 -0.00000 0.00000 -0.00000 -0.00000 1.92952 A13 2.21873 0.00000 -0.00000 0.00000 0.00000 2.21873 A14 2.13493 0.00000 0.00000 -0.00000 -0.00000 2.13493 A15 1.94369 0.00000 0.00000 0.00000 0.00000 1.94369 A16 1.88173 -0.00000 0.00000 -0.00000 -0.00000 1.88173 A17 1.91143 -0.00000 -0.00000 -0.00000 -0.00000 1.91143 A18 1.92817 -0.00000 0.00000 -0.00000 -0.00000 1.92817 A19 1.88669 0.00000 -0.00000 0.00000 0.00000 1.88669 A20 1.91213 0.00000 0.00000 -0.00000 -0.00000 1.91213 A21 1.81920 0.00000 0.00000 0.00000 0.00000 1.81920 A22 1.94306 -0.00000 0.00000 -0.00000 -0.00000 1.94306 A23 1.95898 0.00000 -0.00000 0.00000 0.00000 1.95898 A24 1.89904 0.00000 0.00000 -0.00000 -0.00000 1.89904 A25 1.93109 -0.00000 -0.00000 -0.00000 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1.21038 -0.00000 0.00000 -0.00001 -0.00001 1.21037 D8 0.00321 -0.00000 -0.00000 -0.00000 -0.00000 0.00320 D9 3.13438 -0.00000 -0.00000 -0.00000 -0.00000 3.13438 D10 -0.01171 0.00000 0.00000 0.00000 0.00000 -0.01170 D11 3.13377 0.00000 0.00000 -0.00000 0.00000 3.13377 D12 -0.01327 -0.00000 0.00000 -0.00000 -0.00000 -0.01327 D13 -3.03325 -0.00000 -0.00000 -0.00000 -0.00000 -3.03326 D14 0.00624 0.00000 0.00000 0.00000 0.00000 0.00624 D15 -3.12514 -0.00000 -0.00000 0.00000 0.00000 -3.12514 D16 0.01662 -0.00000 -0.00000 0.00000 0.00000 0.01662 D17 -3.12864 0.00000 -0.00000 0.00000 0.00000 -3.12864 D18 3.02327 -0.00000 -0.00000 0.00000 0.00000 3.02327 D19 -0.12199 0.00000 0.00000 0.00000 0.00000 -0.12199 D20 1.72659 0.00000 0.00000 0.00000 0.00001 1.72660 D21 -0.39136 0.00000 0.00000 0.00001 0.00001 -0.39135 D22 -2.47074 0.00000 0.00000 0.00001 0.00001 -2.47073 D23 -1.26729 0.00000 0.00000 0.00000 0.00000 -1.26729 D24 2.89795 -0.00000 -0.00000 0.00001 0.00001 2.89795 D25 0.81856 0.00000 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-3.08525 D80 0.05335 0.00000 0.00000 0.00002 0.00002 0.05337 D81 0.06298 0.00000 0.00000 0.00002 0.00002 0.06300 D82 -3.08159 0.00000 0.00000 0.00002 0.00002 -3.08156 D83 3.14027 -0.00000 0.00000 -0.00000 -0.00000 3.14027 D84 0.00436 0.00000 0.00000 0.00000 0.00000 0.00436 D85 0.00164 -0.00000 0.00000 0.00000 0.00000 0.00164 D86 -3.13427 -0.00000 0.00000 0.00000 0.00000 -3.13427 D87 -3.14043 0.00000 -0.00000 0.00000 0.00000 -3.14043 D88 0.00154 0.00000 -0.00000 0.00000 0.00000 0.00154 D89 -0.00174 0.00000 -0.00000 -0.00000 -0.00000 -0.00174 D90 3.14023 0.00000 -0.00000 -0.00000 -0.00000 3.14023 D91 -0.00064 0.00000 0.00000 -0.00000 -0.00000 -0.00064 D92 -3.14017 0.00000 0.00000 0.00000 0.00000 -3.14017 D93 3.13538 -0.00000 -0.00000 -0.00000 -0.00000 3.13538 D94 -0.00415 0.00000 -0.00000 -0.00000 -0.00000 -0.00415 D95 -0.00030 0.00000 -0.00000 0.00000 0.00000 -0.00030 D96 -3.14048 0.00000 -0.00000 0.00000 0.00000 -3.14048 D97 3.13924 0.00000 -0.00000 -0.00000 -0.00000 3.13924 D98 -0.00094 0.00000 -0.00000 0.00000 0.00000 -0.00094 D99 0.00021 -0.00000 0.00000 -0.00000 -0.00000 0.00020 D100 -3.14138 -0.00000 0.00000 -0.00000 -0.00000 -3.14138 D101 3.14039 -0.00000 0.00000 -0.00000 -0.00000 3.14039 D102 -0.00119 -0.00000 0.00000 -0.00000 -0.00000 -0.00120 D103 0.00082 0.00000 0.00000 0.00000 0.00000 0.00082 D104 -3.14115 0.00000 -0.00000 0.00000 0.00000 -3.14115 D105 -3.14078 0.00000 -0.00000 0.00000 0.00000 -3.14078 D106 0.00044 0.00000 -0.00000 0.00000 0.00000 0.00044 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000099 0.000006 NO RMS Displacement 0.000017 0.000004 NO Predicted change in Energy=-1.305954D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.175725 5.357356 7.775164 2 9 0 0.039434 7.367817 1.070431 3 9 0 2.829078 10.167615 4.825047 4 8 0 2.569186 5.935565 5.052241 5 1 0 1.619636 5.752494 5.047900 6 7 0 4.946175 6.168428 1.651972 7 7 0 4.798949 8.214936 2.636050 8 7 0 4.641370 7.222426 3.555121 9 7 0 1.772998 7.738332 8.786677 10 7 0 0.083075 9.097200 16.079738 11 6 0 4.981692 7.522429 1.521310 12 6 0 4.720396 6.019754 2.946535 13 6 0 4.279585 7.531778 4.917456 14 6 0 2.759984 7.335104 5.157082 15 6 0 1.972628 8.099979 4.047862 16 6 0 1.291083 7.382833 3.062756 17 6 0 0.697451 8.074086 2.015389 18 6 0 0.724746 9.467975 1.939648 19 6 0 1.427039 10.159983 2.905581 20 6 0 2.046135 9.487037 3.924876 21 6 0 2.370506 7.854600 6.483711 22 6 0 2.086498 7.135467 7.626819 23 6 0 1.806254 5.512967 9.415983 24 6 0 1.626285 6.854229 9.786507 25 6 0 1.295649 7.315248 11.137499 26 6 0 1.202314 6.420533 12.213894 27 6 0 0.890370 6.872896 13.484822 28 6 0 0.665291 8.241040 13.701870 29 6 0 0.757355 9.145092 12.631493 30 6 0 1.069902 8.681469 11.365650 31 6 0 0.345390 8.711311 15.008042 32 1 0 5.156775 8.018841 0.576651 33 1 0 4.611092 5.090774 3.486790 34 1 0 1.257293 6.300165 3.066550 35 1 0 0.163384 9.958211 1.145406 36 1 0 2.317607 8.932553 6.595271 37 1 0 1.725678 4.634343 10.041598 38 1 0 1.378764 5.360163 12.066258 39 1 0 0.821045 6.176286 14.312907 40 1 0 0.583164 10.201985 12.801795 41 1 0 1.143627 9.372194 10.532946 42 1 0 4.565179 8.563849 5.111646 43 1 0 4.819212 6.868654 5.598058 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.318412 0.000000 3 F 5.680551 5.451434 0.000000 4 O 2.811307 4.930092 4.246105 0.000000 5 H 2.811288 4.574557 4.583198 0.967046 0.000000 6 N 6.769544 5.084569 5.526663 4.155254 4.771917 7 N 6.438755 5.081511 3.533419 4.000669 4.689207 8 N 5.231315 5.231887 3.683918 2.862049 3.676950 9 N 2.618089 7.917258 4.765631 4.222545 4.236215 10 N 9.345135 15.108672 11.634190 11.738073 11.629682 11 C 7.188302 4.965190 4.748203 4.561337 5.183910 12 C 5.498161 5.220005 4.930582 3.011443 3.755246 13 C 4.161831 5.727598 3.010008 2.343401 3.202842 14 C 3.332747 4.909499 2.852743 1.416370 1.953705 15 C 4.632064 3.624694 2.369101 2.459542 2.575920 16 C 5.204992 2.352915 3.636772 2.772397 2.589739 17 C 6.537655 1.350832 4.101327 4.159223 3.928910 18 C 7.283940 2.373996 3.639126 5.056493 4.926140 19 C 6.880305 3.617930 2.376999 4.874254 4.904343 20 C 5.647635 4.082377 1.373497 3.762643 3.922995 21 C 2.818159 5.913921 2.882966 2.402347 2.654092 22 C 1.786518 6.872459 4.194672 2.881181 2.963342 23 C 1.689085 8.729855 6.617297 4.450044 4.378624 24 C 2.566712 8.874224 6.086158 4.913886 4.865003 25 C 3.989131 10.145280 7.094678 6.368342 6.295267 26 C 4.666925 11.243950 8.442869 7.307037 7.209154 27 C 6.045593 12.453359 9.466017 8.649013 8.542177 28 C 6.761870 12.677046 9.337648 9.151836 9.055100 29 C 6.320019 11.718886 8.141142 8.427861 8.352492 30 C 5.016389 10.429722 6.934178 7.046061 6.985347 31 C 8.180077 14.005556 10.582198 10.572038 10.468177 32 H 8.233393 5.182165 5.299459 5.573738 6.135124 33 H 4.938850 5.650113 5.544441 2.708079 3.438568 34 H 4.889116 2.570517 4.529900 2.407689 2.087338 35 H 8.316916 2.594442 4.548575 6.101879 5.919306 36 H 3.767534 6.177567 2.218260 3.380261 3.604760 37 H 2.421159 9.528754 7.684205 5.224784 5.118450 38 H 4.364475 11.257562 8.811932 7.137550 7.033441 39 H 6.726655 13.318928 10.487249 9.427294 9.309012 40 H 7.160565 12.081103 8.286967 9.066543 8.999729 41 H 4.978907 9.735295 6.004461 6.624255 6.588971 42 H 4.804729 6.184197 2.380809 3.300817 4.072346 43 H 3.743239 6.602640 3.929545 2.496234 3.433041 6 7 8 9 10 6 N 0.000000 7 N 2.275583 0.000000 8 N 2.196769 1.361836 0.000000 9 N 7.964776 6.871225 5.988563 0.000000 10 N 15.504447 14.274123 13.459526 7.608620 0.000000 11 C 1.360754 1.324993 2.083796 7.945305 15.440989 12 C 1.322488 2.218422 1.350201 6.763720 14.263815 13 C 3.600896 2.437469 1.443102 4.614814 12.027376 14 C 4.292594 3.359626 2.473578 3.782947 11.383111 15 C 4.279388 3.161410 2.852205 4.756785 12.220101 16 C 4.101803 3.630371 3.390070 5.755162 13.184846 17 C 4.670682 4.150584 4.318634 6.864392 14.114890 18 C 5.365653 4.319052 4.795017 7.139489 14.159497 19 C 5.467025 3.902003 4.402620 6.369566 13.285110 20 C 4.958779 3.295041 3.464163 5.173942 12.318532 21 C 5.729131 4.564172 3.759402 2.382055 9.942843 22 C 6.694156 5.781904 4.807667 1.344246 8.905837 23 C 8.400512 7.888241 6.731258 2.312873 7.760264 24 C 8.812641 7.940173 6.932278 1.342692 6.856907 25 C 10.228234 9.238895 8.288240 2.435822 5.391791 26 C 11.208668 10.387047 9.351176 3.715924 4.833424 27 C 12.528455 11.609217 10.620317 4.858043 3.511814 28 C 12.954603 11.812713 10.945469 5.063483 2.593499 29 C 12.122567 10.821670 10.057969 4.218189 3.513878 30 C 10.756227 9.504176 8.711404 2.834600 4.834178 31 C 14.353330 13.158524 12.322403 6.456790 1.168867 32 H 2.150510 2.099432 3.125892 8.884433 16.347813 33 H 2.154107 3.243368 2.132962 6.569105 13.969135 34 H 3.953004 4.049074 3.541362 5.920652 13.362082 35 H 6.123248 5.171991 5.774392 8.118359 14.959347 36 H 6.243874 4.727310 4.191291 2.554412 9.745529 37 H 9.116515 8.781103 7.567947 3.348404 7.685985 38 H 11.037983 10.429584 9.303337 4.070229 5.634915 39 H 13.316007 12.503152 11.463824 5.821119 3.492567 40 H 12.634239 11.183182 10.528427 4.858648 3.495075 41 H 10.178172 8.778473 8.096033 2.472867 5.653962 42 H 4.225228 2.510969 2.056208 4.688667 11.860554 43 H 4.009742 3.253671 2.080955 4.494780 11.715930 11 12 13 14 15 11 C 0.000000 12 C 2.087480 0.000000 13 C 3.467974 2.522907 0.000000 14 C 4.264963 3.234173 1.550900 0.000000 15 C 3.971334 3.618077 2.530039 1.560555 0.000000 16 C 4.002016 3.692110 3.520404 2.558545 1.396151 17 C 4.347776 4.612093 4.641959 3.830193 2.399520 18 C 4.699122 5.373013 5.025245 4.363854 2.805921 19 C 4.637721 5.290498 4.369453 3.850447 2.417869 20 C 4.272506 4.486744 3.129944 2.580451 1.394438 21 C 5.617298 4.626040 2.490371 1.476994 2.480297 22 C 6.768244 5.485188 3.508182 2.567691 3.708393 23 C 8.743409 7.113565 5.516313 4.729484 5.961295 24 C 8.945318 7.553481 5.586298 4.790416 5.882507 25 C 10.300530 8.972128 6.902152 6.157114 7.164988 26 C 11.394262 9.920759 7.996403 7.284323 8.372454 27 C 12.660427 11.245107 9.236919 8.547534 9.577746 28 C 12.942711 11.707058 9.525341 8.844313 9.743146 29 C 11.996425 10.921164 8.632222 7.946911 8.732002 30 C 10.656289 9.554702 7.294043 6.573842 7.396152 31 C 14.310858 13.109733 10.894453 10.235508 11.097169 32 H 1.081416 3.130994 4.455253 5.214638 4.711123 33 H 3.148555 1.080197 2.848720 3.354623 4.041239 34 H 4.213412 3.476509 3.751929 2.774797 2.171177 35 H 5.412064 6.286642 6.087615 5.451291 3.892383 36 H 5.901769 5.250816 2.937106 2.194523 2.702125 37 H 9.567548 7.824807 6.416728 5.676477 6.927950 38 H 11.351317 9.735035 8.014740 7.317436 8.494348 39 H 13.518433 12.017647 10.103136 9.430349 10.507040 40 H 12.400661 11.477538 9.108037 8.449804 9.109356 41 H 9.968046 9.032483 6.689925 5.971789 6.660487 42 H 3.761456 3.344282 1.088322 2.184173 2.840446 43 H 4.132032 2.785851 1.092772 2.156956 3.467320 16 17 18 19 20 16 C 0.000000 17 C 1.388239 0.000000 18 C 2.435144 1.396212 0.000000 19 C 2.784915 2.382374 1.380260 0.000000 20 C 2.396045 2.731579 2.384862 1.369343 0.000000 21 C 3.618101 4.776316 5.095097 4.359809 3.052491 22 C 4.639456 5.856501 6.295942 5.645589 4.385874 23 C 6.642688 7.909334 8.526860 8.007740 6.782553 24 C 6.752822 7.920925 8.319714 7.636416 6.439462 25 C 8.075028 9.173144 9.463648 8.710583 7.569797 26 C 9.202023 10.344014 10.727306 10.033876 8.878248 27 C 10.442226 11.533776 11.834396 11.091136 9.978081 28 C 10.692002 11.687718 11.826191 10.991928 9.952329 29 C 9.744288 10.670160 10.696769 9.801625 8.808124 30 C 8.406749 9.377368 9.465054 8.595716 7.547655 31 C 12.056080 13.013034 13.095777 12.236755 11.239700 32 H 4.639914 4.686000 4.858048 4.890740 4.800239 33 H 4.056575 5.136318 6.054521 6.014389 5.108625 34 H 1.083201 2.136623 3.404194 3.866900 3.393398 35 H 3.403015 2.142901 1.089164 2.176179 3.390017 36 H 3.991748 4.933274 4.949617 3.989174 2.740832 37 H 7.513143 8.792560 9.487226 9.030206 7.814449 38 H 9.228323 10.433098 10.947607 10.342080 9.151971 39 H 11.324425 12.443709 12.803985 12.098106 10.971468 40 H 10.163545 10.994888 10.887840 9.932217 9.025027 41 H 7.731950 8.627453 8.604034 7.673176 6.670405 42 H 4.038869 4.978555 5.062405 4.154792 2.933647 43 H 4.374909 5.592629 6.074956 5.439588 4.164784 21 22 23 24 25 21 C 0.000000 22 C 1.380040 0.000000 23 C 3.794713 2.431491 0.000000 24 C 3.530307 2.226015 1.403089 0.000000 25 C 4.806659 3.603143 2.544121 1.465278 0.000000 26 C 6.021314 4.725904 3.002786 2.502009 1.402801 27 C 7.222888 5.984636 4.386764 3.770869 2.422778 28 C 7.426906 6.336274 5.207015 4.263429 2.798293 29 C 6.485588 5.554455 4.963066 3.754603 2.422831 30 C 5.119435 4.171624 3.792469 2.478318 1.403415 31 C 8.803367 7.745785 6.605653 5.688047 4.222924 32 H 6.533270 7.740272 9.779529 9.931874 11.266537 33 H 4.651934 5.262527 6.572724 7.190638 8.629820 34 H 3.915673 4.709709 6.421552 6.752848 8.134622 35 H 6.147688 7.326320 9.532139 9.297495 10.397558 36 H 1.085001 2.084951 4.462226 3.870574 4.928682 37 H 4.841944 3.495278 1.081604 2.236704 2.927998 38 H 6.194401 4.833344 2.688876 2.736927 2.166070 39 H 8.155605 6.872057 5.038898 4.647184 3.406714 40 H 6.973019 6.200316 5.911561 4.624665 3.407457 41 H 4.494956 3.786493 4.071893 2.670258 2.149331 42 H 2.683688 3.809230 5.953727 5.780503 6.968481 43 H 2.784355 3.413911 5.048996 5.266697 6.580301 26 27 28 29 30 26 C 0.000000 27 C 1.384630 0.000000 28 C 2.411786 1.403421 0.000000 29 C 2.792060 2.430790 1.404099 0.000000 30 C 2.418446 2.791784 2.411558 1.383832 0.000000 31 C 3.713387 2.448871 1.424632 2.450687 3.713869 32 H 12.394263 13.643177 13.874227 12.881869 11.556129 33 H 9.463106 10.815747 11.394797 10.719813 9.354654 34 H 9.148300 10.440452 10.827164 9.991580 8.636016 35 H 11.666446 12.740050 12.683272 11.530141 10.339499 36 H 6.254841 7.331105 7.328853 6.238231 4.937239 37 H 2.860638 4.191020 5.246930 5.290752 4.308408 38 H 1.085042 2.130543 3.388764 3.877026 3.408419 39 H 2.147296 1.084341 2.158896 3.412480 3.876105 40 H 3.876642 3.412292 2.159209 1.084604 2.147415 41 H 3.397253 3.876107 3.398587 2.145852 1.084404 42 H 8.145218 9.299119 9.439559 8.448992 7.165428 43 H 7.553281 8.811179 9.209250 8.435050 7.113983 31 32 33 34 35 31 C 0.000000 32 H 15.228066 0.000000 33 H 12.807957 4.164163 0.000000 34 H 12.216563 4.935525 3.589874 0.000000 35 H 13.919791 5.386892 6.996866 4.274194 0.000000 36 H 8.643686 6.717108 5.448119 4.528311 5.949259 37 H 6.572094 10.621322 7.176312 7.186490 10.484587 38 H 4.577351 12.383578 9.172121 9.049480 11.911516 39 H 2.671293 14.521649 11.521615 11.255496 13.715632 40 H 2.673233 13.233978 11.363010 10.509692 11.666492 41 H 4.593521 10.819646 8.944394 8.074487 9.456754 42 H 10.759508 4.605779 3.834647 4.499866 6.086963 43 H 10.581034 5.162500 2.767963 4.406697 7.144803 36 37 38 39 40 36 H 0.000000 37 H 5.540953 0.000000 38 H 6.601143 2.178626 0.000000 39 H 8.330583 4.630338 2.454494 0.000000 40 H 6.568157 6.318437 4.961575 4.306541 0.000000 41 H 4.132408 4.798691 4.301480 4.960443 2.479989 42 H 2.718210 6.914348 8.293580 10.216761 8.813530 43 H 3.392955 5.857230 7.479963 9.613184 8.997168 41 42 43 41 H 0.000000 42 H 6.461496 0.000000 43 H 6.643099 1.781802 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): 0.3450171 0.0570255 0.0542938 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2809.4501519773 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-17377.chk" B after Tr= -0.000021 0.000012 -0.000006 Rot= 1.000000 -0.000000 0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37002432. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2126. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2839 1233. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2126. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 2490 1730. Error on total polarization charges = 0.00971 SCF Done: E(RM06L) = -1754.61736568 A.U. after 4 cycles NFock= 4 Conv=0.92D-08 -V/T= 2.0065 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000001507 0.000000202 0.000000217 2 9 0.000001998 0.000000065 -0.000000669 3 9 0.000002032 -0.000000819 -0.000000341 4 8 -0.000000192 -0.000000714 0.000000462 5 1 -0.000000372 -0.000000092 0.000000209 6 7 0.000001029 -0.000002627 0.000001110 7 7 0.000002278 -0.000002321 0.000000949 8 7 0.000000636 -0.000002117 0.000000792 9 7 -0.000000592 0.000000696 -0.000000485 10 7 -0.000002507 0.000002852 -0.000001091 11 6 0.000001788 -0.000002391 0.000001108 12 6 0.000000895 -0.000001914 0.000001426 13 6 0.000000530 -0.000001581 0.000000926 14 6 0.000000480 -0.000000187 0.000000182 15 6 0.000001298 -0.000000615 -0.000000283 16 6 0.000001360 -0.000000117 -0.000000113 17 6 0.000002157 -0.000000068 -0.000000599 18 6 0.000002884 -0.000000032 -0.000000759 19 6 0.000002729 -0.000000917 -0.000000831 20 6 0.000002175 -0.000000312 -0.000000415 21 6 0.000000339 -0.000000262 -0.000000169 22 6 -0.000000398 0.000000276 0.000000122 23 6 -0.000002017 0.000000535 0.000000268 24 6 -0.000001465 0.000000805 0.000000282 25 6 -0.000001678 0.000001366 -0.000000258 26 6 -0.000002565 0.000001534 -0.000000012 27 6 -0.000002780 0.000002047 -0.000000331 28 6 -0.000002096 0.000002089 -0.000000742 29 6 -0.000001258 0.000001773 -0.000000720 30 6 -0.000001050 0.000001445 -0.000000598 31 6 -0.000002343 0.000002542 -0.000000829 32 1 0.000002519 -0.000002834 0.000000932 33 1 -0.000000101 -0.000001983 0.000001358 34 1 0.000000675 -0.000000230 -0.000000127 35 1 0.000003367 -0.000000014 -0.000001167 36 1 0.000000750 -0.000000176 -0.000000165 37 1 -0.000002737 0.000000690 0.000000543 38 1 -0.000003053 0.000001320 0.000000094 39 1 -0.000003443 0.000002105 -0.000000210 40 1 -0.000000733 0.000001998 -0.000001076 41 1 -0.000000351 0.000001270 -0.000000739 42 1 0.000001138 -0.000001631 0.000000716 43 1 0.000000182 -0.000001654 0.000001035 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003443 RMS 0.000001417 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000383 RMS 0.000000070 Search for a local minimum. Step number 20 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 20 DE= -9.55D-12 DEPred=-1.31D-11 R= 7.31D-01 Trust test= 7.31D-01 RLast= 5.61D-05 DXMaxT set to 3.81D-01 ITU= 0 0 0 0 0 0 0 0 0 0 0 1 1 1 0 1 0 -1 1 0 Eigenvalues --- 0.00244 0.00583 0.00740 0.00957 0.01146 Eigenvalues --- 0.01250 0.01525 0.01583 0.01639 0.01793 Eigenvalues --- 0.01805 0.01827 0.01978 0.02041 0.02049 Eigenvalues --- 0.02068 0.02120 0.02127 0.02142 0.02170 Eigenvalues --- 0.02172 0.02191 0.02206 0.02212 0.02225 Eigenvalues --- 0.02241 0.02272 0.02311 0.02405 0.02433 Eigenvalues --- 0.02459 0.02469 0.03577 0.04609 0.05234 Eigenvalues --- 0.05522 0.05894 0.06590 0.07040 0.07498 Eigenvalues --- 0.08507 0.08563 0.09233 0.12641 0.13463 Eigenvalues --- 0.15185 0.15603 0.15859 0.15983 0.16000 Eigenvalues --- 0.16005 0.16007 0.16025 0.16035 0.16148 Eigenvalues --- 0.16379 0.17476 0.20354 0.21860 0.22161 Eigenvalues --- 0.22922 0.23101 0.23319 0.23652 0.23948 Eigenvalues --- 0.24041 0.24168 0.24620 0.24952 0.24998 Eigenvalues --- 0.25017 0.25113 0.25725 0.26080 0.26168 Eigenvalues --- 0.26546 0.30498 0.32278 0.33984 0.34190 Eigenvalues --- 0.34269 0.34664 0.34854 0.35030 0.35090 Eigenvalues --- 0.35143 0.35184 0.35278 0.35459 0.35649 Eigenvalues --- 0.35900 0.36248 0.37098 0.37776 0.39599 Eigenvalues --- 0.40408 0.41415 0.41627 0.41823 0.42298 Eigenvalues --- 0.43408 0.43558 0.44637 0.45064 0.45361 Eigenvalues --- 0.45667 0.46439 0.46667 0.46799 0.48703 Eigenvalues --- 0.48895 0.50862 0.51087 0.51447 0.52144 Eigenvalues --- 0.53105 0.54312 0.54699 0.55180 0.56142 Eigenvalues --- 0.59035 0.65720 1.22492 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 20 19 18 17 16 15 14 13 12 11 RFO step: Lambda=-4.70426264D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.44159340D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000556 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 3.37603 0.00000 0.00000 0.00000 0.00000 3.37603 R2 3.19191 0.00000 0.00000 0.00000 0.00000 3.19191 R3 2.55270 -0.00000 0.00000 -0.00000 -0.00000 2.55270 R4 2.59553 -0.00000 0.00000 -0.00000 -0.00000 2.59553 R5 1.82745 0.00000 0.00000 0.00000 0.00000 1.82745 R6 2.67655 0.00000 0.00000 0.00000 0.00000 2.67655 R7 2.57145 0.00000 0.00000 0.00000 0.00000 2.57145 R8 2.49914 0.00000 0.00000 0.00000 0.00000 2.49914 R9 2.57350 -0.00000 0.00000 -0.00000 -0.00000 2.57350 R10 2.50387 -0.00000 0.00000 -0.00000 -0.00000 2.50387 R11 2.55151 -0.00000 0.00000 -0.00000 -0.00000 2.55151 R12 2.72707 0.00000 0.00000 -0.00000 -0.00000 2.72707 R13 2.54026 -0.00000 0.00000 -0.00000 -0.00000 2.54026 R14 2.53732 0.00000 0.00000 0.00000 0.00000 2.53732 R15 2.20884 -0.00000 0.00000 -0.00000 -0.00000 2.20884 R16 2.04358 0.00000 0.00000 0.00000 0.00000 2.04358 R17 2.04128 0.00000 0.00000 0.00000 0.00000 2.04128 R18 2.93078 -0.00000 0.00000 -0.00000 -0.00000 2.93078 R19 2.05663 -0.00000 0.00000 -0.00000 -0.00000 2.05663 R20 2.06504 -0.00000 0.00000 -0.00000 -0.00000 2.06504 R21 2.94902 -0.00000 0.00000 -0.00000 -0.00000 2.94902 R22 2.79111 -0.00000 0.00000 -0.00000 -0.00000 2.79111 R23 2.63834 -0.00000 0.00000 -0.00000 -0.00000 2.63834 R24 2.63511 -0.00000 0.00000 -0.00000 -0.00000 2.63511 R25 2.62339 -0.00000 0.00000 -0.00000 -0.00000 2.62339 R26 2.04695 -0.00000 0.00000 -0.00000 -0.00000 2.04695 R27 2.63846 -0.00000 0.00000 -0.00000 -0.00000 2.63846 R28 2.60831 -0.00000 0.00000 -0.00000 -0.00000 2.60831 R29 2.05822 -0.00000 0.00000 -0.00000 -0.00000 2.05822 R30 2.58768 -0.00000 0.00000 -0.00000 -0.00000 2.58768 R31 2.60790 0.00000 0.00000 0.00000 0.00000 2.60790 R32 2.05035 -0.00000 0.00000 -0.00000 -0.00000 2.05035 R33 2.65145 0.00000 0.00000 0.00000 0.00000 2.65146 R34 2.04393 0.00000 0.00000 0.00000 0.00000 2.04394 R35 2.76897 0.00000 0.00000 0.00000 0.00000 2.76897 R36 2.65091 0.00000 0.00000 0.00000 0.00000 2.65091 R37 2.65207 0.00000 0.00000 0.00000 0.00000 2.65207 R38 2.61657 -0.00000 0.00000 0.00000 0.00000 2.61657 R39 2.05043 0.00000 0.00000 0.00000 0.00000 2.05043 R40 2.65208 -0.00000 0.00000 -0.00000 -0.00000 2.65208 R41 2.04911 0.00000 0.00000 0.00000 0.00000 2.04911 R42 2.65336 -0.00000 0.00000 -0.00000 -0.00000 2.65336 R43 2.69216 -0.00000 0.00000 -0.00000 -0.00000 2.69216 R44 2.61506 0.00000 0.00000 -0.00000 -0.00000 2.61506 R45 2.04961 0.00000 0.00000 0.00000 0.00000 2.04961 R46 2.04923 0.00000 0.00000 0.00000 0.00000 2.04923 A1 1.54884 0.00000 0.00000 0.00000 0.00000 1.54884 A2 1.89617 0.00000 0.00000 0.00000 0.00000 1.89617 A3 1.78269 -0.00000 0.00000 -0.00000 -0.00000 1.78269 A4 1.77505 0.00000 0.00000 0.00000 0.00000 1.77505 A5 1.91581 0.00000 0.00000 -0.00000 -0.00000 1.91581 A6 2.10585 -0.00000 0.00000 -0.00000 -0.00000 2.10585 A7 2.25380 0.00000 0.00000 0.00000 0.00000 2.25380 A8 1.95270 0.00000 0.00000 0.00000 0.00000 1.95270 A9 2.02158 -0.00000 0.00000 -0.00000 -0.00000 2.02158 A10 2.14702 -0.00000 0.00000 -0.00000 -0.00000 2.14702 A11 2.11453 0.00000 0.00000 0.00000 0.00000 2.11453 A12 1.92952 0.00000 0.00000 0.00000 0.00000 1.92952 A13 2.21873 -0.00000 0.00000 -0.00000 -0.00000 2.21873 A14 2.13493 -0.00000 0.00000 -0.00000 -0.00000 2.13493 A15 1.94369 0.00000 0.00000 0.00000 0.00000 1.94369 A16 1.88173 0.00000 0.00000 0.00000 0.00000 1.88173 A17 1.91143 -0.00000 0.00000 -0.00000 -0.00000 1.91143 A18 1.92817 -0.00000 0.00000 -0.00000 -0.00000 1.92817 A19 1.88669 0.00000 0.00000 0.00000 0.00000 1.88669 A20 1.91213 -0.00000 0.00000 -0.00000 -0.00000 1.91213 A21 1.81920 0.00000 0.00000 -0.00000 -0.00000 1.81920 A22 1.94306 0.00000 0.00000 0.00000 0.00000 1.94306 A23 1.95898 -0.00000 0.00000 -0.00000 -0.00000 1.95898 A24 1.89904 -0.00000 0.00000 0.00000 0.00000 1.89904 A25 1.93109 -0.00000 0.00000 0.00000 0.00000 1.93109 A26 1.91027 0.00000 0.00000 0.00000 0.00000 1.91027 A27 2.08985 0.00000 0.00000 0.00000 0.00000 2.08985 A28 2.12190 -0.00000 0.00000 -0.00000 -0.00000 2.12190 A29 2.06513 -0.00000 0.00000 -0.00000 -0.00000 2.06513 A30 2.07751 0.00000 0.00000 0.00000 0.00000 2.07752 A31 2.12488 0.00000 0.00000 -0.00000 -0.00000 2.12488 A32 2.07944 -0.00000 0.00000 -0.00000 -0.00000 2.07944 A33 2.06659 -0.00000 0.00000 0.00000 0.00000 2.06659 A34 2.08696 -0.00000 0.00000 -0.00000 -0.00000 2.08696 A35 2.12901 0.00000 0.00000 -0.00000 -0.00000 2.12901 A36 2.06293 -0.00000 0.00000 -0.00000 -0.00000 2.06293 A37 2.07012 0.00000 0.00000 0.00000 0.00000 2.07013 A38 2.14946 0.00000 0.00000 0.00000 0.00000 2.14946 A39 2.09969 0.00000 0.00000 0.00000 0.00000 2.09969 A40 2.05458 0.00000 0.00000 0.00000 0.00000 2.05458 A41 2.09677 0.00000 0.00000 0.00000 0.00000 2.09677 A42 2.13017 -0.00000 0.00000 -0.00000 -0.00000 2.13017 A43 2.23315 -0.00000 0.00000 -0.00000 -0.00000 2.23315 A44 2.04278 0.00000 0.00000 0.00000 0.00000 2.04278 A45 2.00701 -0.00000 0.00000 -0.00000 -0.00000 2.00701 A46 1.96749 0.00000 0.00000 -0.00000 -0.00000 1.96749 A47 2.18602 -0.00000 0.00000 -0.00000 -0.00000 2.18602 A48 2.12821 0.00000 0.00000 0.00000 0.00000 2.12821 A49 1.95267 -0.00000 0.00000 -0.00000 -0.00000 1.95267 A50 2.09826 0.00000 0.00000 0.00000 0.00000 2.09826 A51 2.23222 0.00000 0.00000 0.00000 0.00000 2.23222 A52 2.00290 -0.00000 0.00000 -0.00000 -0.00000 2.00290 A53 2.09908 0.00000 0.00000 -0.00000 -0.00000 2.09908 A54 2.18119 0.00000 0.00000 0.00000 0.00000 2.18119 A55 2.11977 -0.00000 0.00000 -0.00000 -0.00000 2.11977 A56 2.08573 0.00000 0.00000 0.00000 0.00000 2.08573 A57 2.07768 -0.00000 0.00000 0.00000 0.00000 2.07768 A58 2.10706 -0.00000 0.00000 -0.00000 -0.00000 2.10706 A59 2.10375 -0.00000 0.00000 -0.00000 -0.00000 2.10375 A60 2.07237 0.00000 0.00000 0.00000 0.00000 2.07237 A61 2.09045 0.00000 0.00000 0.00000 0.00000 2.09045 A62 2.10074 -0.00000 0.00000 -0.00000 -0.00000 2.10074 A63 2.09199 0.00000 0.00000 0.00000 0.00000 2.09199 A64 2.09355 0.00000 0.00000 0.00000 0.00000 2.09355 A65 2.09395 -0.00000 0.00000 -0.00000 -0.00000 2.09395 A66 2.09569 -0.00000 0.00000 -0.00000 -0.00000 2.09569 A67 2.09027 0.00000 0.00000 0.00000 0.00000 2.09027 A68 2.09115 0.00000 0.00000 0.00000 0.00000 2.09115 A69 2.10177 -0.00000 0.00000 -0.00000 -0.00000 2.10177 A70 2.10736 -0.00000 0.00000 -0.00000 -0.00000 2.10736 A71 2.07637 0.00000 0.00000 -0.00000 -0.00000 2.07637 A72 2.09945 0.00000 0.00000 0.00000 0.00000 2.09945 A73 3.14162 0.00000 0.00000 0.00000 0.00000 3.14162 A74 3.14176 -0.00000 0.00000 0.00000 0.00000 3.14176 D1 -0.01463 -0.00000 0.00000 -0.00000 -0.00000 -0.01463 D2 3.06954 -0.00000 0.00000 -0.00000 -0.00000 3.06954 D3 0.00536 0.00000 0.00000 0.00000 0.00000 0.00537 D4 3.13754 0.00000 0.00000 0.00000 0.00000 3.13754 D5 -2.98225 -0.00000 0.00000 -0.00000 -0.00000 -2.98226 D6 -0.93787 -0.00000 0.00000 -0.00000 -0.00000 -0.93787 D7 1.21037 0.00000 0.00000 -0.00000 -0.00000 1.21037 D8 0.00320 0.00000 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0.02002 D27 -3.06631 0.00000 0.00000 0.00000 0.00000 -3.06631 D28 -0.01622 -0.00000 0.00000 -0.00000 -0.00000 -0.01622 D29 3.13138 -0.00000 0.00000 -0.00000 -0.00000 3.13137 D30 1.18761 0.00000 0.00000 0.00000 0.00000 1.18761 D31 -0.88702 0.00000 0.00000 0.00000 0.00000 -0.88702 D32 -2.98628 -0.00000 0.00000 0.00000 0.00000 -2.98628 D33 -3.00493 0.00000 0.00000 0.00000 0.00000 -3.00492 D34 1.20362 0.00000 0.00000 0.00000 0.00000 1.20363 D35 -0.89564 -0.00000 0.00000 0.00000 0.00000 -0.89563 D36 -0.91288 0.00000 0.00000 0.00000 0.00000 -0.91287 D37 -2.98751 0.00000 0.00000 0.00000 0.00000 -2.98751 D38 1.19641 -0.00000 0.00000 0.00000 0.00000 1.19642 D39 -0.08391 -0.00000 0.00000 0.00000 0.00000 -0.08391 D40 -3.10298 -0.00000 0.00000 0.00000 0.00000 -3.10298 D41 1.91132 -0.00000 0.00000 0.00000 0.00000 1.91132 D42 -1.10775 0.00000 0.00000 0.00000 0.00000 -1.10775 D43 -2.25978 0.00000 0.00000 0.00000 0.00000 -2.25978 D44 1.00433 0.00000 0.00000 0.00000 0.00000 1.00433 D45 0.20839 0.00000 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-3.12008 D64 0.05955 -0.00000 0.00000 -0.00000 -0.00000 0.05955 D65 0.06010 0.00000 0.00000 0.00000 0.00000 0.06010 D66 -3.04346 0.00000 0.00000 0.00000 0.00000 -3.04346 D67 -0.02939 0.00000 0.00000 -0.00000 -0.00000 -0.02939 D68 3.07232 -0.00000 0.00000 -0.00000 -0.00000 3.07232 D69 3.05382 0.00000 0.00000 0.00000 0.00000 3.05382 D70 -0.02437 -0.00000 0.00000 0.00000 0.00000 -0.02437 D71 0.03406 -0.00000 0.00000 -0.00000 -0.00000 0.03406 D72 3.11323 -0.00000 0.00000 -0.00000 -0.00000 3.11323 D73 -3.08248 -0.00000 0.00000 -0.00000 -0.00000 -3.08248 D74 -0.00330 -0.00000 0.00000 -0.00000 -0.00000 -0.00330 D75 0.00485 0.00000 0.00000 -0.00000 -0.00000 0.00485 D76 3.14011 -0.00000 0.00000 -0.00000 -0.00000 3.14011 D77 -3.12643 0.00000 0.00000 0.00000 0.00000 -3.12643 D78 0.00883 -0.00000 0.00000 0.00000 0.00000 0.00883 D79 -3.08525 -0.00000 0.00000 -0.00000 -0.00000 -3.08525 D80 0.05337 -0.00000 0.00000 -0.00000 -0.00000 0.05337 D81 0.06300 0.00000 0.00000 -0.00000 -0.00000 0.06300 D82 -3.08156 0.00000 0.00000 -0.00000 -0.00000 -3.08157 D83 3.14027 0.00000 0.00000 0.00000 0.00000 3.14027 D84 0.00436 -0.00000 0.00000 -0.00000 -0.00000 0.00436 D85 0.00164 -0.00000 0.00000 -0.00000 -0.00000 0.00164 D86 -3.13427 -0.00000 0.00000 -0.00000 -0.00000 -3.13427 D87 -3.14043 -0.00000 0.00000 0.00000 0.00000 -3.14043 D88 0.00154 -0.00000 0.00000 -0.00000 -0.00000 0.00154 D89 -0.00174 0.00000 0.00000 0.00000 0.00000 -0.00174 D90 3.14023 -0.00000 0.00000 -0.00000 -0.00000 3.14023 D91 -0.00064 -0.00000 0.00000 -0.00000 -0.00000 -0.00064 D92 -3.14017 -0.00000 0.00000 -0.00000 -0.00000 -3.14017 D93 3.13538 0.00000 0.00000 0.00000 0.00000 3.13538 D94 -0.00415 0.00000 0.00000 0.00000 0.00000 -0.00415 D95 -0.00030 0.00000 0.00000 0.00000 0.00000 -0.00030 D96 -3.14048 0.00000 0.00000 0.00000 0.00000 -3.14048 D97 3.13924 0.00000 0.00000 0.00000 0.00000 3.13924 D98 -0.00094 0.00000 0.00000 0.00000 0.00000 -0.00094 D99 0.00020 -0.00000 0.00000 -0.00000 -0.00000 0.00020 D100 -3.14138 0.00000 0.00000 0.00000 0.00000 -3.14138 D101 3.14039 -0.00000 0.00000 0.00000 0.00000 3.14039 D102 -0.00120 0.00000 0.00000 0.00000 0.00000 -0.00120 D103 0.00082 -0.00000 0.00000 -0.00000 -0.00000 0.00082 D104 -3.14115 0.00000 0.00000 0.00000 0.00000 -3.14114 D105 -3.14078 -0.00000 0.00000 -0.00000 -0.00000 -3.14078 D106 0.00044 -0.00000 0.00000 -0.00000 -0.00000 0.00044 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000024 0.000006 NO RMS Displacement 0.000006 0.000004 NO Predicted change in Energy=-5.934866D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.175725 5.357355 7.775165 2 9 0 0.039436 7.367816 1.070426 3 9 0 2.829079 10.167614 4.825044 4 8 0 2.569181 5.935564 5.052242 5 1 0 1.619631 5.752493 5.047903 6 7 0 4.946171 6.168435 1.651970 7 7 0 4.798959 8.214939 2.636058 8 7 0 4.641368 7.222426 3.555123 9 7 0 1.772994 7.738331 8.786676 10 7 0 0.083079 9.097201 16.079739 11 6 0 4.981695 7.522437 1.521315 12 6 0 4.720390 6.019756 2.946532 13 6 0 4.279582 7.531774 4.917459 14 6 0 2.759980 7.335102 5.157082 15 6 0 1.972628 8.099978 4.047860 16 6 0 1.291083 7.382832 3.062753 17 6 0 0.697454 8.074085 2.015384 18 6 0 0.724752 9.467974 1.939641 19 6 0 1.427044 10.159980 2.905575 20 6 0 2.046137 9.487035 3.924873 21 6 0 2.370500 7.854599 6.483709 22 6 0 2.086494 7.135467 7.626819 23 6 0 1.806258 5.512967 9.415985 24 6 0 1.626285 6.854229 9.786508 25 6 0 1.295650 7.315248 11.137500 26 6 0 1.202317 6.420534 12.213895 27 6 0 0.890374 6.872897 13.484824 28 6 0 0.665293 8.241041 13.701872 29 6 0 0.757354 9.145092 12.631493 30 6 0 1.069900 8.681469 11.365651 31 6 0 0.345393 8.711312 15.008043 32 1 0 5.156783 8.018852 0.576658 33 1 0 4.611080 5.090775 3.486782 34 1 0 1.257290 6.300164 3.066549 35 1 0 0.163391 9.958210 1.145398 36 1 0 2.317597 8.932552 6.595269 37 1 0 1.725686 4.634343 10.041601 38 1 0 1.378768 5.360164 12.066260 39 1 0 0.821051 6.176288 14.312910 40 1 0 0.583161 10.201985 12.801795 41 1 0 1.143623 9.372194 10.532946 42 1 0 4.565178 8.563844 5.111654 43 1 0 4.819207 6.868646 5.598059 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.318415 0.000000 3 F 5.680552 5.451434 0.000000 4 O 2.811306 4.930092 4.246105 0.000000 5 H 2.811286 4.574561 4.583200 0.967046 0.000000 6 N 6.769545 5.084560 5.526654 4.155257 4.771922 7 N 6.438754 5.081523 3.533415 4.000675 4.689217 8 N 5.231313 5.231886 3.683914 2.862052 3.676954 9 N 2.618089 7.917261 4.765633 4.222544 4.236212 10 N 9.345136 15.108678 11.634193 11.738072 11.629680 11 C 7.188302 4.965191 4.748194 4.561342 5.183918 12 C 5.498162 5.219997 4.930577 3.011445 3.755249 13 C 4.161826 5.727598 3.010008 2.343401 3.202842 14 C 3.332746 4.909499 2.852743 1.416370 1.953706 15 C 4.632065 3.624693 2.369101 2.459542 2.575923 16 C 5.204995 2.352915 3.636772 2.772397 2.589743 17 C 6.537659 1.350832 4.101327 4.159224 3.928915 18 C 7.283944 2.373996 3.639126 5.056493 4.926144 19 C 6.880307 3.617928 2.376998 4.874254 4.904345 20 C 5.647637 4.082377 1.373497 3.762643 3.922997 21 C 2.818159 5.913920 2.882967 2.402347 2.654090 22 C 1.786519 6.872461 4.194674 2.881180 2.963340 23 C 1.689086 8.729861 6.617298 4.450044 4.378623 24 C 2.566712 8.874229 6.086161 4.913885 4.865001 25 C 3.989132 10.145285 7.094681 6.368342 6.295264 26 C 4.666926 11.243956 8.442872 7.307037 7.209152 27 C 6.045593 12.453365 9.466019 8.649013 8.542175 28 C 6.761871 12.677051 9.337650 9.151836 9.055098 29 C 6.320020 11.718890 8.141145 8.427861 8.352490 30 C 5.016390 10.429726 6.934181 7.046060 6.985344 31 C 8.180077 14.005562 10.582201 10.572038 10.468174 32 H 8.233394 5.182170 5.299450 5.573744 6.135133 33 H 4.938851 5.650099 5.544436 2.708078 3.438566 34 H 4.889118 2.570517 4.529899 2.407689 2.087342 35 H 8.316920 2.594442 4.548575 6.101880 5.919310 36 H 3.767534 6.177564 2.218262 3.380261 3.604757 37 H 2.421160 9.528761 7.684206 5.224784 5.118449 38 H 4.364475 11.257568 8.811934 7.137550 7.033439 39 H 6.726656 13.318935 10.487252 9.427294 9.309010 40 H 7.160565 12.081107 8.286970 9.066542 8.999726 41 H 4.978907 9.735298 6.004464 6.624255 6.588968 42 H 4.804721 6.184201 2.380811 3.300817 4.072346 43 H 3.743232 6.602638 3.929548 2.496232 3.433039 6 7 8 9 10 6 N 0.000000 7 N 2.275583 0.000000 8 N 2.196769 1.361836 0.000000 9 N 7.964776 6.871224 5.988562 0.000000 10 N 15.504446 14.274118 13.459524 7.608620 0.000000 11 C 1.360754 1.324993 2.083796 7.945304 15.440986 12 C 1.322488 2.218421 1.350201 6.763721 14.263816 13 C 3.600896 2.437469 1.443102 4.614812 12.027373 14 C 4.292593 3.359629 2.473578 3.782947 11.383111 15 C 4.279382 3.161415 2.852203 4.756787 12.220105 16 C 4.101797 3.630380 3.390069 5.755164 13.184850 17 C 4.670671 4.150592 4.318632 6.864395 14.114896 18 C 5.365640 4.319057 4.795013 7.139493 14.159505 19 C 5.467011 3.902003 4.402614 6.369569 13.285117 20 C 4.958769 3.295041 3.464158 5.173945 12.318537 21 C 5.729130 4.564173 3.759401 2.382055 9.942844 22 C 6.694156 5.781904 4.807665 1.344246 8.905837 23 C 8.400513 7.888239 6.731256 2.312873 7.760264 24 C 8.812642 7.940171 6.932276 1.342693 6.856907 25 C 10.228234 9.238892 8.288238 2.435822 5.391791 26 C 11.208670 10.387044 9.351173 3.715924 4.833424 27 C 12.528455 11.609213 10.620315 4.858043 3.511814 28 C 12.954603 11.812709 10.945467 5.063483 2.593499 29 C 12.122566 10.821667 10.057967 4.218189 3.513878 30 C 10.756227 9.504173 8.711402 2.834600 4.834178 31 C 14.353330 13.158520 12.322401 6.456791 1.168867 32 H 2.150510 2.099433 3.125892 8.884431 16.347808 33 H 2.154107 3.243367 2.132962 6.569107 13.969138 34 H 3.953002 4.049086 3.541363 5.920652 13.362084 35 H 6.123233 5.171996 5.774389 8.118363 14.959355 36 H 6.243873 4.727311 4.191292 2.554412 9.745530 37 H 9.116517 8.781101 7.567944 3.348405 7.685985 38 H 11.037985 10.429581 9.303334 4.070229 5.634915 39 H 13.316008 12.503148 11.463821 5.821119 3.492567 40 H 12.634238 11.183179 10.528425 4.858649 3.495075 41 H 10.178171 8.778471 8.096031 2.472867 5.653962 42 H 4.225228 2.510968 2.056208 4.688662 11.860547 43 H 4.009742 3.253669 2.080955 4.494780 11.715929 11 12 13 14 15 11 C 0.000000 12 C 2.087480 0.000000 13 C 3.467974 2.522907 0.000000 14 C 4.264964 3.234173 1.550900 0.000000 15 C 3.971331 3.618072 2.530039 1.560555 0.000000 16 C 4.002017 3.692104 3.520404 2.558545 1.396151 17 C 4.347774 4.612084 4.641959 3.830193 2.399520 18 C 4.699114 5.373003 5.025245 4.363854 2.805921 19 C 4.637710 5.290487 4.369452 3.850446 2.417868 20 C 4.272498 4.486736 3.129944 2.580451 1.394438 21 C 5.617297 4.626041 2.490371 1.476994 2.480297 22 C 6.768243 5.485189 3.508180 2.567691 3.708395 23 C 8.743408 7.113566 5.516308 4.729484 5.961298 24 C 8.945317 7.553482 5.586295 4.790416 5.882510 25 C 10.300528 8.972129 6.902148 6.157114 7.164991 26 C 11.394260 9.920760 7.996399 7.284323 8.372457 27 C 12.660425 11.245108 9.236915 8.547534 9.577750 28 C 12.942708 11.707059 9.525337 8.844313 9.743149 29 C 11.996422 10.921165 8.632220 7.946911 8.732005 30 C 10.656287 9.554703 7.294041 6.573842 7.396155 31 C 14.310855 13.109734 10.894450 10.235508 11.097172 32 H 1.081416 3.130994 4.455253 5.214639 4.711122 33 H 3.148555 1.080197 2.848720 3.354621 4.041230 34 H 4.213418 3.476506 3.751930 2.774797 2.171177 35 H 5.412056 6.286632 6.087615 5.451291 3.892383 36 H 5.901767 5.250816 2.937109 2.194523 2.702124 37 H 9.567547 7.824808 6.416722 5.676477 6.927953 38 H 11.351316 9.735037 8.014735 7.317436 8.494351 39 H 13.518431 12.017649 10.103132 9.430349 10.507043 40 H 12.400657 11.477538 9.108035 8.449804 9.109359 41 H 9.968043 9.032484 6.689923 5.971789 6.660489 42 H 3.761456 3.344282 1.088322 2.184173 2.840448 43 H 4.132032 2.785852 1.092772 2.156956 3.467320 16 17 18 19 20 16 C 0.000000 17 C 1.388239 0.000000 18 C 2.435144 1.396212 0.000000 19 C 2.784913 2.382373 1.380259 0.000000 20 C 2.396044 2.731579 2.384862 1.369342 0.000000 21 C 3.618100 4.776316 5.095098 4.359809 3.052491 22 C 4.639458 5.856504 6.295945 5.645591 4.385876 23 C 6.642692 7.909340 8.526866 8.007744 6.782557 24 C 6.752826 7.920930 8.319720 7.636421 6.439465 25 C 8.075031 9.173150 9.463655 8.710589 7.569801 26 C 9.202027 10.344020 10.727313 10.033882 8.878252 27 C 10.442230 11.533782 11.834403 11.091142 9.978085 28 C 10.692005 11.687724 11.826198 10.991934 9.952333 29 C 9.744292 10.670165 10.696776 9.801631 8.808129 30 C 8.406753 9.377373 9.465060 8.595721 7.547659 31 C 12.056083 13.013040 13.095785 12.236762 11.239704 32 H 4.639916 4.686000 4.858042 4.890729 4.800231 33 H 4.056563 5.136304 6.054507 6.014377 5.108616 34 H 1.083201 2.136623 3.404194 3.866899 3.393397 35 H 3.403015 2.142901 1.089164 2.176178 3.390017 36 H 3.991746 4.933272 4.949616 3.989173 2.740832 37 H 7.513148 8.792568 9.487234 9.030211 7.814453 38 H 9.228327 10.433104 10.947614 10.342085 9.151975 39 H 11.324429 12.443715 12.803993 12.098112 10.971472 40 H 10.163548 10.994893 10.887846 9.932224 9.025032 41 H 7.731952 8.627457 8.604040 7.673182 6.670409 42 H 4.038871 4.978558 5.062409 4.154794 2.933649 43 H 4.374908 5.592628 6.074956 5.439588 4.164784 21 22 23 24 25 21 C 0.000000 22 C 1.380040 0.000000 23 C 3.794714 2.431492 0.000000 24 C 3.530308 2.226015 1.403090 0.000000 25 C 4.806659 3.603143 2.544121 1.465278 0.000000 26 C 6.021314 4.725904 3.002786 2.502009 1.402801 27 C 7.222888 5.984636 4.386765 3.770869 2.422778 28 C 7.426906 6.336274 5.207016 4.263429 2.798293 29 C 6.485589 5.554455 4.963067 3.754603 2.422831 30 C 5.119436 4.171624 3.792469 2.478319 1.403415 31 C 8.803368 7.745786 6.605653 5.688047 4.222924 32 H 6.533269 7.740272 9.779528 9.931872 11.266534 33 H 4.651935 5.262528 6.572726 7.190641 8.629823 34 H 3.915672 4.709710 6.421556 6.752850 8.134624 35 H 6.147689 7.326324 9.532146 9.297501 10.397565 36 H 1.085001 2.084951 4.462227 3.870574 4.928683 37 H 4.841945 3.495279 1.081604 2.236704 2.927999 38 H 6.194402 4.833344 2.688876 2.736926 2.166070 39 H 8.155605 6.872058 5.038898 4.647184 3.406714 40 H 6.973020 6.200316 5.911562 4.624666 3.407457 41 H 4.494957 3.786493 4.071893 2.670258 2.149331 42 H 2.683687 3.809224 5.953718 5.780496 6.968474 43 H 2.784357 3.413909 5.048989 5.266694 6.580298 26 27 28 29 30 26 C 0.000000 27 C 1.384630 0.000000 28 C 2.411786 1.403420 0.000000 29 C 2.792060 2.430790 1.404099 0.000000 30 C 2.418446 2.791784 2.411558 1.383832 0.000000 31 C 3.713387 2.448871 1.424632 2.450687 3.713869 32 H 12.394261 13.643174 13.874223 12.881865 11.556125 33 H 9.463109 10.815750 11.394800 10.719815 9.354657 34 H 9.148303 10.440455 10.827167 9.991582 8.636018 35 H 11.666454 12.740058 12.683280 11.530149 10.339506 36 H 6.254842 7.331106 7.328854 6.238232 4.937239 37 H 2.860639 4.191020 5.246930 5.290753 4.308409 38 H 1.085042 2.130543 3.388764 3.877026 3.408419 39 H 2.147296 1.084341 2.158896 3.412480 3.876106 40 H 3.876642 3.412292 2.159209 1.084604 2.147415 41 H 3.397254 3.876107 3.398587 2.145852 1.084404 42 H 8.145210 9.299111 9.439552 8.448986 7.165423 43 H 7.553277 8.811175 9.209248 8.435049 7.113982 31 32 33 34 35 31 C 0.000000 32 H 15.228061 0.000000 33 H 12.807960 4.164163 0.000000 34 H 12.216565 4.935533 3.589864 0.000000 35 H 13.919799 5.386885 6.996852 4.274194 0.000000 36 H 8.643686 6.717105 5.448120 4.528308 5.949258 37 H 6.572094 10.621322 7.176314 7.186495 10.484596 38 H 4.577351 12.383577 9.172124 9.049484 11.911524 39 H 2.671293 14.521646 11.521619 11.255500 13.715641 40 H 2.673233 13.233973 11.363013 10.509693 11.666500 41 H 4.593521 10.819642 8.944397 8.074488 9.456761 42 H 10.759501 4.605778 3.834648 4.499869 6.086967 43 H 10.581032 5.162499 2.767966 4.406695 7.144803 36 37 38 39 40 36 H 0.000000 37 H 5.540953 0.000000 38 H 6.601144 2.178626 0.000000 39 H 8.330584 4.630338 2.454494 0.000000 40 H 6.568157 6.318438 4.961576 4.306541 0.000000 41 H 4.132408 4.798692 4.301480 4.960443 2.479989 42 H 2.718212 6.914338 8.293571 10.216752 8.813526 43 H 3.392961 5.857222 7.479958 9.613180 8.997168 41 42 43 41 H 0.000000 42 H 6.461492 0.000000 43 H 6.643100 1.781802 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): 0.3450174 0.0570255 0.0542938 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2809.4502013432 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-17377.chk" B after Tr= 0.000001 -0.000000 -0.000000 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37002432. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 3034. Iteration 1 A*A^-1 deviation from orthogonality is 1.78D-15 for 1906 40. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 3034. Iteration 1 A^-1*A deviation from orthogonality is 2.93D-15 for 2669 2460. Error on total polarization charges = 0.00971 SCF Done: E(RM06L) = -1754.61736568 A.U. after 5 cycles NFock= 5 Conv=0.46D-08 -V/T= 2.0065 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000001394 0.000000136 0.000000605 2 9 0.000001955 -0.000000068 -0.000000800 3 9 0.000002056 -0.000000843 -0.000000335 4 8 -0.000000124 -0.000000744 0.000000348 5 1 -0.000000395 -0.000000033 0.000000148 6 7 0.000001015 -0.000002421 0.000001225 7 7 0.000001276 -0.000002107 0.000000611 8 7 0.000001455 -0.000001995 0.000000952 9 7 -0.000000527 0.000000380 -0.000000054 10 7 -0.000002518 0.000002856 -0.000001077 11 6 0.000002407 -0.000002616 0.000001195 12 6 0.000000325 -0.000002169 0.000001171 13 6 0.000000648 -0.000001571 0.000000993 14 6 0.000000461 -0.000000534 0.000000100 15 6 0.000001542 -0.000000582 0.000000069 16 6 0.000001283 -0.000000401 -0.000000325 17 6 0.000001969 -0.000000076 -0.000000650 18 6 0.000002733 -0.000000400 -0.000000979 19 6 0.000002864 0.000000107 -0.000000734 20 6 0.000002283 -0.000000446 -0.000000226 21 6 0.000000267 -0.000000198 0.000000167 22 6 -0.000000625 0.000000195 0.000000224 23 6 -0.000002141 0.000000701 0.000000120 24 6 -0.000001371 0.000000975 -0.000000134 25 6 -0.000001655 0.000001284 -0.000000399 26 6 -0.000002550 0.000001533 -0.000000136 27 6 -0.000002768 0.000001923 -0.000000353 28 6 -0.000002104 0.000002070 -0.000000750 29 6 -0.000001237 0.000001853 -0.000000807 30 6 -0.000001003 0.000001364 -0.000000648 31 6 -0.000002348 0.000002575 -0.000000745 32 1 0.000002536 -0.000002831 0.000001015 33 1 -0.000000113 -0.000001996 0.000001385 34 1 0.000000680 -0.000000312 -0.000000111 35 1 0.000003360 0.000000016 -0.000001216 36 1 0.000000795 -0.000000109 -0.000000191 37 1 -0.000002710 0.000000927 0.000000340 38 1 -0.000003067 0.000001432 0.000000145 39 1 -0.000003439 0.000002121 -0.000000198 40 1 -0.000000746 0.000001990 -0.000001070 41 1 -0.000000366 0.000001242 -0.000000688 42 1 0.000001166 -0.000001555 0.000000650 43 1 0.000000128 -0.000001673 0.000001163 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003439 RMS 0.000001417 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000315 RMS 0.000000072 Search for a local minimum. Step number 21 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 21 DE= 1.32D-11 DEPred=-5.93D-12 R=-2.22D+00 Trust test=-2.22D+00 RLast= 2.88D-05 DXMaxT set to 1.90D-01 ITU= -1 0 0 0 0 0 0 0 0 0 0 0 1 1 1 0 1 0 -1 1 ITU= 0 Eigenvalues --- 0.00244 0.00569 0.00732 0.00957 0.01140 Eigenvalues --- 0.01243 0.01524 0.01582 0.01662 0.01794 Eigenvalues --- 0.01805 0.01827 0.01975 0.02041 0.02048 Eigenvalues --- 0.02060 0.02120 0.02127 0.02141 0.02170 Eigenvalues --- 0.02172 0.02188 0.02206 0.02211 0.02236 Eigenvalues --- 0.02243 0.02279 0.02300 0.02403 0.02436 Eigenvalues --- 0.02460 0.02470 0.03586 0.04610 0.05232 Eigenvalues --- 0.05523 0.05880 0.06595 0.07045 0.07510 Eigenvalues --- 0.08502 0.08561 0.09226 0.12651 0.13409 Eigenvalues --- 0.15203 0.15594 0.15857 0.15982 0.16000 Eigenvalues --- 0.16005 0.16006 0.16029 0.16035 0.16142 Eigenvalues --- 0.16416 0.17478 0.20367 0.21768 0.22139 Eigenvalues --- 0.22909 0.23084 0.23377 0.23652 0.23931 Eigenvalues --- 0.24040 0.24196 0.24623 0.24954 0.24997 Eigenvalues --- 0.25014 0.25112 0.25757 0.26084 0.26207 Eigenvalues --- 0.26539 0.30645 0.32234 0.33959 0.34191 Eigenvalues --- 0.34262 0.34659 0.34854 0.35032 0.35092 Eigenvalues --- 0.35143 0.35186 0.35278 0.35472 0.35649 Eigenvalues --- 0.35882 0.36267 0.37163 0.37695 0.39632 Eigenvalues --- 0.40411 0.41402 0.41604 0.41868 0.42299 Eigenvalues --- 0.43357 0.43681 0.44560 0.45100 0.45353 Eigenvalues --- 0.45669 0.46441 0.46665 0.46770 0.48801 Eigenvalues --- 0.48853 0.50868 0.51135 0.51566 0.52212 Eigenvalues --- 0.53100 0.54264 0.54661 0.55140 0.56091 Eigenvalues --- 0.59087 0.65718 1.22493 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 21 20 19 18 17 16 15 14 13 12 RFO step: Lambda=-6.61743268D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.44430438D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000506 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 3.37603 -0.00000 0.00000 0.00000 0.00000 3.37603 R2 3.19191 -0.00000 0.00000 -0.00000 -0.00000 3.19191 R3 2.55270 0.00000 0.00000 0.00000 0.00000 2.55270 R4 2.59553 -0.00000 0.00000 0.00000 0.00000 2.59553 R5 1.82745 0.00000 0.00000 0.00000 0.00000 1.82745 R6 2.67655 0.00000 0.00000 0.00000 0.00000 2.67655 R7 2.57145 -0.00000 0.00000 -0.00000 -0.00000 2.57145 R8 2.49914 -0.00000 0.00000 -0.00000 -0.00000 2.49914 R9 2.57350 0.00000 0.00000 0.00000 0.00000 2.57350 R10 2.50387 -0.00000 0.00000 0.00000 0.00000 2.50387 R11 2.55151 0.00000 0.00000 0.00000 0.00000 2.55151 R12 2.72707 0.00000 0.00000 0.00000 0.00000 2.72707 R13 2.54026 -0.00000 0.00000 -0.00000 -0.00000 2.54026 R14 2.53732 -0.00000 0.00000 -0.00000 -0.00000 2.53732 R15 2.20884 -0.00000 0.00000 -0.00000 -0.00000 2.20884 R16 2.04358 -0.00000 0.00000 -0.00000 -0.00000 2.04358 R17 2.04128 0.00000 0.00000 0.00000 0.00000 2.04128 R18 2.93078 -0.00000 0.00000 -0.00000 -0.00000 2.93078 R19 2.05663 0.00000 0.00000 0.00000 0.00000 2.05663 R20 2.06504 0.00000 0.00000 0.00000 0.00000 2.06504 R21 2.94902 -0.00000 0.00000 -0.00000 -0.00000 2.94902 R22 2.79111 0.00000 0.00000 0.00000 0.00000 2.79111 R23 2.63834 0.00000 0.00000 0.00000 0.00000 2.63834 R24 2.63511 0.00000 0.00000 0.00000 0.00000 2.63511 R25 2.62339 0.00000 0.00000 0.00000 0.00000 2.62339 R26 2.04695 0.00000 0.00000 0.00000 0.00000 2.04695 R27 2.63846 0.00000 0.00000 0.00000 0.00000 2.63846 R28 2.60831 0.00000 0.00000 0.00000 0.00000 2.60831 R29 2.05822 0.00000 0.00000 0.00000 0.00000 2.05822 R30 2.58768 0.00000 0.00000 0.00000 0.00000 2.58768 R31 2.60790 -0.00000 0.00000 -0.00000 -0.00000 2.60790 R32 2.05035 0.00000 0.00000 0.00000 0.00000 2.05035 R33 2.65146 -0.00000 0.00000 -0.00000 -0.00000 2.65145 R34 2.04394 -0.00000 0.00000 -0.00000 -0.00000 2.04394 R35 2.76897 -0.00000 0.00000 -0.00000 -0.00000 2.76897 R36 2.65091 -0.00000 0.00000 -0.00000 -0.00000 2.65091 R37 2.65207 -0.00000 0.00000 -0.00000 -0.00000 2.65207 R38 2.61657 -0.00000 0.00000 0.00000 0.00000 2.61657 R39 2.05043 -0.00000 0.00000 -0.00000 -0.00000 2.05043 R40 2.65208 0.00000 0.00000 0.00000 0.00000 2.65208 R41 2.04911 0.00000 0.00000 0.00000 0.00000 2.04911 R42 2.65336 0.00000 0.00000 0.00000 0.00000 2.65336 R43 2.69216 0.00000 0.00000 0.00000 0.00000 2.69216 R44 2.61506 0.00000 0.00000 0.00000 0.00000 2.61506 R45 2.04961 0.00000 0.00000 -0.00000 -0.00000 2.04961 R46 2.04923 -0.00000 0.00000 -0.00000 -0.00000 2.04923 A1 1.54884 -0.00000 0.00000 -0.00000 -0.00000 1.54884 A2 1.89617 -0.00000 0.00000 -0.00000 -0.00000 1.89617 A3 1.78269 0.00000 0.00000 -0.00000 -0.00000 1.78269 A4 1.77505 -0.00000 0.00000 -0.00000 -0.00000 1.77505 A5 1.91581 0.00000 0.00000 -0.00000 -0.00000 1.91581 A6 2.10585 0.00000 0.00000 -0.00000 -0.00000 2.10585 A7 2.25380 -0.00000 0.00000 -0.00000 -0.00000 2.25380 A8 1.95270 -0.00000 0.00000 -0.00000 -0.00000 1.95270 A9 2.02158 0.00000 0.00000 0.00000 0.00000 2.02158 A10 2.14702 -0.00000 0.00000 -0.00000 -0.00000 2.14702 A11 2.11453 -0.00000 0.00000 -0.00000 -0.00000 2.11453 A12 1.92952 -0.00000 0.00000 0.00000 0.00000 1.92952 A13 2.21873 0.00000 0.00000 0.00000 0.00000 2.21873 A14 2.13493 0.00000 0.00000 -0.00000 -0.00000 2.13493 A15 1.94369 -0.00000 0.00000 -0.00000 -0.00000 1.94369 A16 1.88173 0.00000 0.00000 -0.00000 -0.00000 1.88173 A17 1.91143 0.00000 0.00000 0.00000 0.00000 1.91143 A18 1.92817 0.00000 0.00000 -0.00000 -0.00000 1.92817 A19 1.88669 0.00000 0.00000 0.00000 0.00000 1.88669 A20 1.91213 -0.00000 0.00000 0.00000 0.00000 1.91213 A21 1.81920 0.00000 0.00000 0.00000 0.00000 1.81920 A22 1.94306 -0.00000 0.00000 -0.00000 -0.00000 1.94306 A23 1.95898 0.00000 0.00000 0.00000 0.00000 1.95898 A24 1.89904 -0.00000 0.00000 -0.00000 -0.00000 1.89903 A25 1.93109 -0.00000 0.00000 -0.00000 -0.00000 1.93109 A26 1.91027 0.00000 0.00000 0.00000 0.00000 1.91027 A27 2.08985 0.00000 0.00000 0.00000 0.00000 2.08985 A28 2.12190 -0.00000 0.00000 -0.00000 -0.00000 2.12190 A29 2.06513 0.00000 0.00000 -0.00000 -0.00000 2.06513 A30 2.07752 -0.00000 0.00000 -0.00000 -0.00000 2.07752 A31 2.12488 0.00000 0.00000 0.00000 0.00000 2.12488 A32 2.07944 -0.00000 0.00000 0.00000 0.00000 2.07944 A33 2.06659 -0.00000 0.00000 -0.00000 -0.00000 2.06659 A34 2.08696 0.00000 0.00000 0.00000 0.00000 2.08696 A35 2.12901 0.00000 0.00000 0.00000 0.00000 2.12901 A36 2.06293 0.00000 0.00000 0.00000 0.00000 2.06293 A37 2.07013 -0.00000 0.00000 -0.00000 -0.00000 2.07013 A38 2.14946 -0.00000 0.00000 -0.00000 -0.00000 2.14946 A39 2.09969 -0.00000 0.00000 -0.00000 -0.00000 2.09969 A40 2.05458 -0.00000 0.00000 -0.00000 -0.00000 2.05458 A41 2.09677 -0.00000 0.00000 -0.00000 -0.00000 2.09677 A42 2.13017 0.00000 0.00000 0.00000 0.00000 2.13017 A43 2.23315 0.00000 0.00000 0.00000 0.00000 2.23315 A44 2.04278 -0.00000 0.00000 -0.00000 -0.00000 2.04278 A45 2.00701 -0.00000 0.00000 -0.00000 -0.00000 2.00701 A46 1.96749 0.00000 0.00000 0.00000 0.00000 1.96749 A47 2.18602 0.00000 0.00000 0.00000 0.00000 2.18602 A48 2.12821 -0.00000 0.00000 -0.00000 -0.00000 2.12821 A49 1.95267 0.00000 0.00000 0.00000 0.00000 1.95267 A50 2.09826 -0.00000 0.00000 -0.00000 -0.00000 2.09826 A51 2.23222 -0.00000 0.00000 -0.00000 -0.00000 2.23222 A52 2.00290 0.00000 0.00000 -0.00000 -0.00000 2.00290 A53 2.09908 -0.00000 0.00000 0.00000 0.00000 2.09908 A54 2.18119 -0.00000 0.00000 -0.00000 -0.00000 2.18119 A55 2.11977 -0.00000 0.00000 -0.00000 -0.00000 2.11977 A56 2.08573 0.00000 0.00000 0.00000 0.00000 2.08573 A57 2.07768 0.00000 0.00000 0.00000 0.00000 2.07768 A58 2.10706 0.00000 0.00000 0.00000 0.00000 2.10706 A59 2.10375 -0.00000 0.00000 0.00000 0.00000 2.10375 A60 2.07237 -0.00000 0.00000 -0.00000 -0.00000 2.07237 A61 2.09045 -0.00000 0.00000 -0.00000 -0.00000 2.09045 A62 2.10074 0.00000 0.00000 0.00000 0.00000 2.10074 A63 2.09199 0.00000 0.00000 0.00000 0.00000 2.09199 A64 2.09355 -0.00000 0.00000 0.00000 0.00000 2.09355 A65 2.09395 0.00000 0.00000 0.00000 0.00000 2.09395 A66 2.09569 -0.00000 0.00000 -0.00000 -0.00000 2.09569 A67 2.09027 -0.00000 0.00000 -0.00000 -0.00000 2.09027 A68 2.09115 -0.00000 0.00000 0.00000 0.00000 2.09115 A69 2.10177 0.00000 0.00000 0.00000 0.00000 2.10177 A70 2.10736 0.00000 0.00000 0.00000 0.00000 2.10736 A71 2.07637 0.00000 0.00000 0.00000 0.00000 2.07637 A72 2.09945 -0.00000 0.00000 -0.00000 -0.00000 2.09945 A73 3.14162 0.00000 0.00000 -0.00000 -0.00000 3.14162 A74 3.14176 -0.00000 0.00000 -0.00000 -0.00000 3.14176 D1 -0.01463 0.00000 0.00000 0.00000 0.00000 -0.01462 D2 3.06954 0.00000 0.00000 0.00000 0.00000 3.06954 D3 0.00537 -0.00000 0.00000 -0.00000 -0.00000 0.00536 D4 3.13754 -0.00000 0.00000 -0.00000 -0.00000 3.13754 D5 -2.98226 0.00000 0.00000 0.00000 0.00000 -2.98226 D6 -0.93787 -0.00000 0.00000 -0.00000 -0.00000 -0.93787 D7 1.21037 0.00000 0.00000 0.00000 0.00000 1.21037 D8 0.00320 -0.00000 0.00000 -0.00001 -0.00001 0.00320 D9 3.13437 0.00000 0.00000 0.00000 0.00000 3.13438 D10 -0.01170 -0.00000 0.00000 -0.00000 -0.00000 -0.01170 D11 3.13377 0.00000 0.00000 0.00000 0.00000 3.13377 D12 -0.01326 -0.00000 0.00000 -0.00001 -0.00001 -0.01328 D13 -3.03326 -0.00000 0.00000 -0.00001 -0.00001 -3.03326 D14 0.00624 0.00000 0.00000 0.00001 0.00001 0.00625 D15 -3.12514 0.00000 0.00000 0.00000 0.00000 -3.12514 D16 0.01661 0.00000 0.00000 0.00001 0.00001 0.01662 D17 -3.12864 0.00000 0.00000 0.00000 0.00000 -3.12864 D18 3.02327 0.00000 0.00000 0.00000 0.00000 3.02327 D19 -0.12198 0.00000 0.00000 0.00000 0.00000 -0.12198 D20 1.72660 -0.00000 0.00000 -0.00000 -0.00000 1.72660 D21 -0.39134 -0.00000 0.00000 -0.00000 -0.00000 -0.39134 D22 -2.47073 -0.00000 0.00000 -0.00000 -0.00000 -2.47073 D23 -1.26728 0.00000 0.00000 0.00000 0.00000 -1.26728 D24 2.89795 0.00000 0.00000 0.00000 0.00000 2.89796 D25 0.81857 0.00000 0.00000 0.00000 0.00000 0.81858 D26 0.02002 -0.00000 0.00000 -0.00000 -0.00000 0.02002 D27 -3.06631 -0.00000 0.00000 -0.00000 -0.00000 -3.06631 D28 -0.01622 -0.00000 0.00000 -0.00000 -0.00000 -0.01622 D29 3.13137 0.00000 0.00000 0.00000 0.00000 3.13137 D30 1.18761 -0.00000 0.00000 -0.00001 -0.00001 1.18761 D31 -0.88702 0.00000 0.00000 -0.00000 -0.00000 -0.88703 D32 -2.98628 0.00000 0.00000 -0.00000 -0.00000 -2.98628 D33 -3.00492 -0.00000 0.00000 -0.00001 -0.00001 -3.00493 D34 1.20363 -0.00000 0.00000 -0.00001 -0.00001 1.20362 D35 -0.89563 -0.00000 0.00000 -0.00001 -0.00001 -0.89564 D36 -0.91287 -0.00000 0.00000 -0.00001 -0.00001 -0.91288 D37 -2.98751 0.00000 0.00000 -0.00001 -0.00001 -2.98752 D38 1.19642 0.00000 0.00000 -0.00000 -0.00000 1.19641 D39 -0.08391 0.00000 0.00000 0.00000 0.00000 -0.08390 D40 -3.10298 0.00000 0.00000 0.00000 0.00000 -3.10298 D41 1.91132 0.00000 0.00000 0.00000 0.00000 1.91132 D42 -1.10775 0.00000 0.00000 0.00000 0.00000 -1.10775 D43 -2.25978 -0.00000 0.00000 -0.00000 -0.00000 -2.25978 D44 1.00433 -0.00000 0.00000 0.00000 0.00000 1.00433 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0.00000 -0.00000 -0.00000 -3.12008 D64 0.05955 -0.00000 0.00000 -0.00000 -0.00000 0.05955 D65 0.06010 -0.00000 0.00000 -0.00000 -0.00000 0.06010 D66 -3.04346 -0.00000 0.00000 -0.00000 -0.00000 -3.04346 D67 -0.02939 0.00000 0.00000 0.00000 0.00000 -0.02939 D68 3.07232 0.00000 0.00000 0.00000 0.00000 3.07232 D69 3.05382 0.00000 0.00000 0.00000 0.00000 3.05382 D70 -0.02437 -0.00000 0.00000 -0.00000 -0.00000 -0.02437 D71 0.03406 0.00000 0.00000 0.00000 0.00000 0.03406 D72 3.11323 -0.00000 0.00000 -0.00000 -0.00000 3.11323 D73 -3.08248 0.00000 0.00000 0.00000 0.00000 -3.08248 D74 -0.00330 -0.00000 0.00000 -0.00000 -0.00000 -0.00330 D75 0.00485 0.00000 0.00000 0.00000 0.00000 0.00485 D76 3.14011 0.00000 0.00000 0.00000 0.00000 3.14012 D77 -3.12643 -0.00000 0.00000 0.00000 0.00000 -3.12643 D78 0.00883 -0.00000 0.00000 -0.00000 -0.00000 0.00883 D79 -3.08525 -0.00000 0.00000 0.00000 0.00000 -3.08525 D80 0.05337 -0.00000 0.00000 0.00000 0.00000 0.05337 D81 0.06300 0.00000 0.00000 0.00000 0.00000 0.06300 D82 -3.08157 0.00000 0.00000 0.00000 0.00000 -3.08156 D83 3.14027 -0.00000 0.00000 -0.00000 -0.00000 3.14027 D84 0.00436 0.00000 0.00000 0.00000 0.00000 0.00436 D85 0.00164 -0.00000 0.00000 0.00000 0.00000 0.00164 D86 -3.13427 0.00000 0.00000 0.00000 0.00000 -3.13427 D87 -3.14043 0.00000 0.00000 0.00000 0.00000 -3.14043 D88 0.00154 0.00000 0.00000 0.00000 0.00000 0.00154 D89 -0.00174 -0.00000 0.00000 -0.00000 -0.00000 -0.00174 D90 3.14023 0.00000 0.00000 0.00000 0.00000 3.14023 D91 -0.00064 0.00000 0.00000 0.00000 0.00000 -0.00064 D92 -3.14017 0.00000 0.00000 0.00000 0.00000 -3.14017 D93 3.13538 -0.00000 0.00000 -0.00000 -0.00000 3.13538 D94 -0.00415 0.00000 0.00000 -0.00000 -0.00000 -0.00415 D95 -0.00030 0.00000 0.00000 -0.00000 -0.00000 -0.00030 D96 -3.14048 0.00000 0.00000 0.00000 0.00000 -3.14048 D97 3.13924 -0.00000 0.00000 -0.00000 -0.00000 3.13924 D98 -0.00094 -0.00000 0.00000 -0.00000 -0.00000 -0.00094 D99 0.00020 -0.00000 0.00000 -0.00000 -0.00000 0.00020 D100 -3.14138 -0.00000 0.00000 -0.00000 -0.00000 -3.14138 D101 3.14039 -0.00000 0.00000 -0.00000 -0.00000 3.14039 D102 -0.00120 -0.00000 0.00000 -0.00000 -0.00000 -0.00120 D103 0.00082 0.00000 0.00000 0.00000 0.00000 0.00082 D104 -3.14114 -0.00000 0.00000 -0.00000 -0.00000 -3.14114 D105 -3.14078 0.00000 0.00000 0.00000 0.00000 -3.14078 D106 0.00044 0.00000 0.00000 0.00000 0.00000 0.00044 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000023 0.000006 NO RMS Displacement 0.000005 0.000004 NO Predicted change in Energy=-9.036454D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.175733 5.357356 7.775166 2 9 0 0.039438 7.367820 1.070422 3 9 0 2.829076 10.167615 4.825047 4 8 0 2.569179 5.935565 5.052239 5 1 0 1.619629 5.752494 5.047899 6 7 0 4.946174 6.168427 1.651976 7 7 0 4.798954 8.214935 2.636056 8 7 0 4.641366 7.222425 3.555125 9 7 0 1.772993 7.738331 8.786676 10 7 0 0.083079 9.097199 16.079739 11 6 0 4.981702 7.522428 1.521317 12 6 0 4.720386 6.019753 2.946538 13 6 0 4.279579 7.531778 4.917459 14 6 0 2.759977 7.335104 5.157081 15 6 0 1.972626 8.099980 4.047859 16 6 0 1.291082 7.382834 3.062750 17 6 0 0.697455 8.074088 2.015381 18 6 0 0.724753 9.467978 1.939640 19 6 0 1.427044 10.159984 2.905575 20 6 0 2.046135 9.487037 3.924872 21 6 0 2.370496 7.854600 6.483709 22 6 0 2.086494 7.135467 7.626819 23 6 0 1.806261 5.512967 9.415985 24 6 0 1.626287 6.854229 9.786508 25 6 0 1.295651 7.315248 11.137500 26 6 0 1.202321 6.420533 12.213896 27 6 0 0.890378 6.872896 13.484824 28 6 0 0.665294 8.241039 13.701872 29 6 0 0.757352 9.145091 12.631493 30 6 0 1.069898 8.681468 11.365650 31 6 0 0.345394 8.711310 15.008044 32 1 0 5.156794 8.018840 0.576659 33 1 0 4.611073 5.090773 3.486791 34 1 0 1.257289 6.300167 3.066546 35 1 0 0.163394 9.958214 1.145395 36 1 0 2.317589 8.932552 6.595268 37 1 0 1.725691 4.634344 10.041602 38 1 0 1.378775 5.360164 12.066261 39 1 0 0.821058 6.176287 14.312910 40 1 0 0.583157 10.201983 12.801794 41 1 0 1.143619 9.372193 10.532945 42 1 0 4.565172 8.563849 5.111650 43 1 0 4.819204 6.868654 5.598063 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.318423 0.000000 3 F 5.680550 5.451434 0.000000 4 O 2.811309 4.930093 4.246105 0.000000 5 H 2.811294 4.574561 4.583199 0.967047 0.000000 6 N 6.769538 5.084565 5.526661 4.155252 4.771917 7 N 6.438750 5.081516 3.533421 4.000670 4.689212 8 N 5.231308 5.231886 3.683916 2.862048 3.676951 9 N 2.618089 7.917264 4.765631 4.222546 4.236215 10 N 9.345135 15.108682 11.634191 11.738074 11.629683 11 C 7.188298 4.965197 4.748204 4.561339 5.183916 12 C 5.498153 5.219997 4.930579 3.011438 3.755242 13 C 4.161822 5.727597 3.010006 2.343401 3.202842 14 C 3.332746 4.909499 2.852743 1.416370 1.953706 15 C 4.632068 3.624694 2.369101 2.459542 2.575923 16 C 5.205001 2.352915 3.636772 2.772397 2.589743 17 C 6.537665 1.350832 4.101327 4.159224 3.928915 18 C 7.283950 2.373996 3.639126 5.056493 4.926145 19 C 6.880312 3.617929 2.376999 4.874254 4.904346 20 C 5.647639 4.082377 1.373497 3.762643 3.922998 21 C 2.818159 5.913921 2.882966 2.402347 2.654091 22 C 1.786519 6.872464 4.194672 2.881182 2.963343 23 C 1.689086 8.729867 6.617296 4.450046 4.378627 24 C 2.566712 8.874233 6.086158 4.913887 4.865005 25 C 3.989132 10.145290 7.094678 6.368343 6.295268 26 C 4.666925 11.243961 8.442869 7.307039 7.209156 27 C 6.045593 12.453371 9.466017 8.649014 8.542178 28 C 6.761870 12.677056 9.337648 9.151837 9.055101 29 C 6.320020 11.718894 8.141143 8.427862 8.352493 30 C 5.016389 10.429729 6.934179 7.046061 6.985347 31 C 8.180077 14.005566 10.582199 10.572039 10.468178 32 H 8.233391 5.182177 5.299463 5.573742 6.135132 33 H 4.938838 5.650099 5.544435 2.708068 3.438557 34 H 4.889125 2.570517 4.529900 2.407690 2.087342 35 H 8.316926 2.594442 4.548575 6.101880 5.919311 36 H 3.767534 6.177563 2.218261 3.380261 3.604756 37 H 2.421159 9.528767 7.684204 5.224786 5.118454 38 H 4.364475 11.257574 8.811931 7.137551 7.033444 39 H 6.726655 13.318941 10.487249 9.427295 9.309014 40 H 7.160565 12.081110 8.286968 9.066543 8.999729 41 H 4.978907 9.735301 6.004463 6.624256 6.588971 42 H 4.804720 6.184196 2.380806 3.300817 4.072346 43 H 3.743226 6.602641 3.929543 2.496235 3.433041 6 7 8 9 10 6 N 0.000000 7 N 2.275583 0.000000 8 N 2.196769 1.361836 0.000000 9 N 7.964774 6.871224 5.988560 0.000000 10 N 15.504443 14.274120 13.459522 7.608620 0.000000 11 C 1.360754 1.324993 2.083796 7.945305 15.440987 12 C 1.322488 2.218421 1.350201 6.763716 14.263810 13 C 3.600896 2.437469 1.443102 4.614810 12.027371 14 C 4.292593 3.359628 2.473578 3.782947 11.383111 15 C 4.279385 3.161413 2.852203 4.756788 12.220105 16 C 4.101800 3.630375 3.390069 5.755167 13.184852 17 C 4.670677 4.150587 4.318632 6.864397 14.114899 18 C 5.365648 4.319054 4.795014 7.139495 14.159507 19 C 5.467020 3.902004 4.402616 6.369571 13.285118 20 C 4.958775 3.295042 3.464160 5.173946 12.318537 21 C 5.729131 4.564174 3.759402 2.382055 9.942843 22 C 6.694153 5.781903 4.807663 1.344246 8.905837 23 C 8.400507 7.888237 6.731251 2.312873 7.760264 24 C 8.812638 7.940170 6.932273 1.342692 6.856907 25 C 10.228230 9.238892 8.288235 2.435822 5.391791 26 C 11.208663 10.387043 9.351169 3.715924 4.833424 27 C 12.528450 11.609212 10.620311 4.858043 3.511814 28 C 12.954599 11.812710 10.945465 5.063483 2.593499 29 C 12.122564 10.821668 10.057965 4.218189 3.513878 30 C 10.756224 9.504174 8.711400 2.834600 4.834178 31 C 14.353326 13.158521 12.322398 6.456790 1.168867 32 H 2.150510 2.099433 3.125892 8.884434 16.347811 33 H 2.154107 3.243367 2.132962 6.569098 13.969128 34 H 3.953003 4.049079 3.541362 5.920655 13.362087 35 H 6.123242 5.171993 5.774389 8.118366 14.959359 36 H 6.243876 4.727315 4.191294 2.554412 9.745529 37 H 9.116509 8.781098 7.567939 3.348404 7.685984 38 H 11.037978 10.429578 9.303330 4.070229 5.634915 39 H 13.316002 12.503146 11.463817 5.821119 3.492567 40 H 12.634237 11.183181 10.528425 4.858649 3.495075 41 H 10.178171 8.778473 8.096031 2.472867 5.653962 42 H 4.225228 2.510968 2.056208 4.688663 11.860549 43 H 4.009743 3.253670 2.080955 4.494774 11.715922 11 12 13 14 15 11 C 0.000000 12 C 2.087480 0.000000 13 C 3.467975 2.522907 0.000000 14 C 4.264966 3.234170 1.550900 0.000000 15 C 3.971338 3.618071 2.530038 1.560555 0.000000 16 C 4.002022 3.692103 3.520403 2.558545 1.396151 17 C 4.347782 4.612085 4.641958 3.830192 2.399520 18 C 4.699125 5.373005 5.025243 4.363853 2.805921 19 C 4.637722 5.290491 4.369451 3.850446 2.417869 20 C 4.272508 4.486738 3.129942 2.580451 1.394438 21 C 5.617301 4.626038 2.490371 1.476994 2.480298 22 C 6.768244 5.485183 3.508178 2.567691 3.708397 23 C 8.743406 7.113558 5.516306 4.729484 5.961299 24 C 8.945316 7.553475 5.586292 4.790416 5.882511 25 C 10.300528 8.972122 6.902146 6.157114 7.164992 26 C 11.394259 9.920752 7.996397 7.284323 8.372459 27 C 12.660424 11.245101 9.236912 8.547534 9.577751 28 C 12.942708 11.707053 9.525335 8.844312 9.743150 29 C 11.996424 10.921160 8.632218 7.946911 8.732006 30 C 10.656289 9.554697 7.294039 6.573842 7.396156 31 C 14.310856 13.109728 10.894448 10.235508 11.097173 32 H 1.081416 3.130994 4.455253 5.214642 4.711129 33 H 3.148555 1.080197 2.848720 3.354616 4.041228 34 H 4.213420 3.476503 3.751930 2.774798 2.171177 35 H 5.412067 6.286634 6.087613 5.451291 3.892383 36 H 5.901773 5.250816 2.937110 2.194523 2.702123 37 H 9.567544 7.824799 6.416720 5.676477 6.927955 38 H 11.351313 9.735028 8.014732 7.317436 8.494352 39 H 13.518429 12.017640 10.103129 9.430348 10.507044 40 H 12.400661 11.477534 9.108033 8.449804 9.109359 41 H 9.968047 9.032480 6.689922 5.971789 6.660490 42 H 3.761455 3.344282 1.088322 2.184173 2.840444 43 H 4.132031 2.785854 1.092772 2.156956 3.467320 16 17 18 19 20 16 C 0.000000 17 C 1.388239 0.000000 18 C 2.435145 1.396212 0.000000 19 C 2.784914 2.382374 1.380259 0.000000 20 C 2.396045 2.731579 2.384862 1.369342 0.000000 21 C 3.618101 4.776316 5.095098 4.359809 3.052492 22 C 4.639460 5.856507 6.295947 5.645593 4.385877 23 C 6.642696 7.909345 8.526870 8.007747 6.782558 24 C 6.752829 7.920934 8.319723 7.636423 6.439466 25 C 8.075034 9.173153 9.463657 8.710590 7.569802 26 C 9.202030 10.344024 10.727317 10.033884 8.878253 27 C 10.442233 11.533786 11.834406 11.091144 9.978085 28 C 10.692008 11.687727 11.826201 10.991935 9.952334 29 C 9.744294 10.670167 10.696778 9.801632 8.808129 30 C 8.406755 9.377375 9.465062 8.595722 7.547659 31 C 12.056086 13.013043 13.095787 12.236763 11.239705 32 H 4.639922 4.686009 4.858056 4.890744 4.800243 33 H 4.056562 5.136304 6.054509 6.014378 5.108616 34 H 1.083201 2.136623 3.404194 3.866900 3.393397 35 H 3.403015 2.142901 1.089164 2.176179 3.390017 36 H 3.991744 4.933271 4.949614 3.989172 2.740830 37 H 7.513152 8.792572 9.487238 9.030214 7.814454 38 H 9.228331 10.433109 10.947618 10.342087 9.151975 39 H 11.324433 12.443719 12.803997 12.098114 10.971473 40 H 10.163550 10.994895 10.887847 9.932224 9.025032 41 H 7.731954 8.627459 8.604042 7.673182 6.670409 42 H 4.038867 4.978552 5.062402 4.154788 2.933643 43 H 4.374910 5.592629 6.074955 5.439586 4.164782 21 22 23 24 25 21 C 0.000000 22 C 1.380040 0.000000 23 C 3.794713 2.431492 0.000000 24 C 3.530307 2.226015 1.403090 0.000000 25 C 4.806659 3.603143 2.544121 1.465278 0.000000 26 C 6.021314 4.725903 3.002786 2.502009 1.402801 27 C 7.222888 5.984636 4.386764 3.770869 2.422778 28 C 7.426906 6.336274 5.207015 4.263429 2.798293 29 C 6.485588 5.554455 4.963066 3.754603 2.422831 30 C 5.119435 4.171624 3.792469 2.478318 1.403415 31 C 8.803367 7.745785 6.605653 5.688047 4.222924 32 H 6.533274 7.740274 9.779527 9.931873 11.266536 33 H 4.651929 5.262519 6.572714 7.190630 8.629813 34 H 3.915673 4.709713 6.421560 6.752854 8.134628 35 H 6.147689 7.326327 9.532150 9.297505 10.397569 36 H 1.085001 2.084951 4.462226 3.870574 4.928682 37 H 4.841944 3.495278 1.081604 2.236704 2.927998 38 H 6.194401 4.833344 2.688876 2.736926 2.166070 39 H 8.155605 6.872057 5.038898 4.647184 3.406714 40 H 6.973019 6.200316 5.911561 4.624666 3.407457 41 H 4.494956 3.786493 4.071893 2.670258 2.149331 42 H 2.683689 3.809225 5.953719 5.780497 6.968475 43 H 2.784355 3.413905 5.048984 5.266688 6.580292 26 27 28 29 30 26 C 0.000000 27 C 1.384630 0.000000 28 C 2.411786 1.403421 0.000000 29 C 2.792060 2.430790 1.404099 0.000000 30 C 2.418446 2.791784 2.411558 1.383832 0.000000 31 C 3.713387 2.448871 1.424632 2.450687 3.713869 32 H 12.394261 13.643175 13.874226 12.881869 11.556129 33 H 9.463097 10.815739 11.394790 10.719806 9.354648 34 H 9.148307 10.440458 10.827170 9.991584 8.636021 35 H 11.666458 12.740063 12.683284 11.530152 10.339509 36 H 6.254841 7.331105 7.328853 6.238231 4.937239 37 H 2.860638 4.191020 5.246930 5.290752 4.308408 38 H 1.085042 2.130543 3.388764 3.877026 3.408419 39 H 2.147296 1.084341 2.158896 3.412480 3.876106 40 H 3.876642 3.412292 2.159209 1.084604 2.147415 41 H 3.397253 3.876107 3.398587 2.145852 1.084404 42 H 8.145211 9.299112 9.439554 8.448987 7.165424 43 H 7.553271 8.811169 9.209242 8.435043 7.113976 31 32 33 34 35 31 C 0.000000 32 H 15.228064 0.000000 33 H 12.807950 4.164162 0.000000 34 H 12.216568 4.935535 3.589861 0.000000 35 H 13.919803 5.386899 6.996853 4.274194 0.000000 36 H 8.643686 6.717113 5.448116 4.528308 5.949256 37 H 6.572094 10.621319 7.176302 7.186499 10.484601 38 H 4.577351 12.383575 9.172111 9.049488 11.911529 39 H 2.671294 14.521646 11.521607 11.255504 13.715646 40 H 2.673233 13.233979 11.363004 10.509695 11.666502 41 H 4.593521 10.819648 8.944389 8.074490 9.456763 42 H 10.759502 4.605778 3.834648 4.499866 6.086959 43 H 10.581026 5.162498 2.767968 4.406699 7.144802 36 37 38 39 40 36 H 0.000000 37 H 5.540953 0.000000 38 H 6.601143 2.178625 0.000000 39 H 8.330583 4.630338 2.454494 0.000000 40 H 6.568157 6.318438 4.961575 4.306541 0.000000 41 H 4.132408 4.798691 4.301480 4.960443 2.479989 42 H 2.718216 6.914340 8.293572 10.216753 8.813527 43 H 3.392960 5.857218 7.479952 9.613174 8.997163 41 42 43 41 H 0.000000 42 H 6.461493 0.000000 43 H 6.643094 1.781802 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): 0.3450173 0.0570255 0.0542938 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2809.4501440420 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-17377.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= 37002432. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 2663. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2556 372. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 2663. Iteration 1 A^-1*A deviation from orthogonality is 2.74D-15 for 945 578. Error on total polarization charges = 0.00971 SCF Done: E(RM06L) = -1754.61736568 A.U. after 5 cycles NFock= 5 Conv=0.21D-08 -V/T= 2.0065 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000001794 0.000000184 0.000000333 2 9 0.000002011 0.000000028 -0.000000724 3 9 0.000002047 -0.000000770 -0.000000353 4 8 -0.000000146 -0.000000640 0.000000555 5 1 -0.000000354 -0.000000051 0.000000221 6 7 0.000001444 -0.000002505 0.000001310 7 7 0.000003051 -0.000002189 0.000000999 8 7 0.000000407 -0.000002038 0.000000780 9 7 -0.000000663 0.000000576 -0.000000196 10 7 -0.000002518 0.000002862 -0.000001069 11 6 0.000000941 -0.000002491 0.000000920 12 6 0.000000971 -0.000002134 0.000001363 13 6 0.000000463 -0.000001591 0.000000802 14 6 0.000000395 -0.000000427 0.000000142 15 6 0.000001348 -0.000000618 -0.000000163 16 6 0.000001310 -0.000000214 -0.000000261 17 6 0.000002055 -0.000000036 -0.000000562 18 6 0.000002810 -0.000000292 -0.000000856 19 6 0.000002765 -0.000000370 -0.000000867 20 6 0.000002178 -0.000000429 -0.000000276 21 6 0.000000358 -0.000000233 -0.000000016 22 6 -0.000000302 0.000000154 0.000000109 23 6 -0.000001771 0.000000657 0.000000254 24 6 -0.000001578 0.000000836 0.000000027 25 6 -0.000001696 0.000001297 -0.000000297 26 6 -0.000002552 0.000001562 -0.000000096 27 6 -0.000002771 0.000001949 -0.000000354 28 6 -0.000002109 0.000002094 -0.000000715 29 6 -0.000001237 0.000001828 -0.000000784 30 6 -0.000001025 0.000001391 -0.000000610 31 6 -0.000002337 0.000002544 -0.000000811 32 1 0.000002517 -0.000002809 0.000000979 33 1 -0.000000098 -0.000001980 0.000001365 34 1 0.000000690 -0.000000247 -0.000000108 35 1 0.000003379 -0.000000007 -0.000001175 36 1 0.000000789 -0.000000128 -0.000000186 37 1 -0.000002710 0.000000810 0.000000436 38 1 -0.000003061 0.000001383 0.000000135 39 1 -0.000003444 0.000002123 -0.000000201 40 1 -0.000000743 0.000001993 -0.000001069 41 1 -0.000000361 0.000001261 -0.000000716 42 1 0.000001174 -0.000001645 0.000000694 43 1 0.000000165 -0.000001686 0.000001040 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003444 RMS 0.000001421 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000503 RMS 0.000000077 Search for a local minimum. Step number 22 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 22 DE= -1.36D-12 DEPred=-9.04D-12 R= 1.51D-01 Trust test= 1.51D-01 RLast= 3.22D-05 DXMaxT set to 1.90D-01 ITU= 0 -1 0 0 0 0 0 0 0 0 0 0 0 1 1 1 0 1 0 -1 ITU= 1 0 Eigenvalues --- 0.00243 0.00588 0.00688 0.00956 0.01144 Eigenvalues --- 0.01250 0.01525 0.01584 0.01631 0.01793 Eigenvalues --- 0.01804 0.01828 0.01974 0.02041 0.02048 Eigenvalues --- 0.02065 0.02120 0.02127 0.02140 0.02170 Eigenvalues --- 0.02172 0.02191 0.02206 0.02212 0.02243 Eigenvalues --- 0.02253 0.02271 0.02366 0.02431 0.02442 Eigenvalues --- 0.02468 0.02473 0.03575 0.04612 0.05247 Eigenvalues --- 0.05523 0.05863 0.06595 0.07052 0.07518 Eigenvalues --- 0.08494 0.08559 0.09241 0.12657 0.13416 Eigenvalues --- 0.15206 0.15549 0.15859 0.15982 0.16000 Eigenvalues --- 0.16005 0.16005 0.16030 0.16039 0.16146 Eigenvalues --- 0.16418 0.17467 0.20358 0.21713 0.22133 Eigenvalues --- 0.22934 0.23108 0.23337 0.23651 0.23930 Eigenvalues --- 0.24041 0.24184 0.24620 0.24954 0.24995 Eigenvalues --- 0.25019 0.25112 0.25784 0.26086 0.26216 Eigenvalues --- 0.26567 0.30560 0.32213 0.33988 0.34149 Eigenvalues --- 0.34265 0.34646 0.34855 0.35030 0.35094 Eigenvalues --- 0.35144 0.35186 0.35279 0.35472 0.35650 Eigenvalues --- 0.35877 0.36289 0.36964 0.37705 0.39632 Eigenvalues --- 0.40442 0.41426 0.41620 0.41807 0.42305 Eigenvalues --- 0.43395 0.43708 0.44538 0.45062 0.45359 Eigenvalues --- 0.45675 0.46447 0.46666 0.46785 0.48822 Eigenvalues --- 0.48858 0.50871 0.51134 0.51438 0.52168 Eigenvalues --- 0.53095 0.54238 0.54668 0.55140 0.56087 Eigenvalues --- 0.59074 0.65702 1.22492 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 22 21 20 19 18 17 16 15 14 13 RFO step: Lambda=-1.51561064D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.43486752D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000685 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 3.37603 -0.00000 0.00000 0.00000 0.00000 3.37603 R2 3.19191 0.00000 0.00000 0.00000 0.00000 3.19191 R3 2.55270 -0.00000 0.00000 -0.00000 -0.00000 2.55270 R4 2.59553 -0.00000 0.00000 0.00000 0.00000 2.59553 R5 1.82745 0.00000 0.00000 -0.00000 -0.00000 1.82745 R6 2.67655 0.00000 0.00000 0.00000 0.00000 2.67655 R7 2.57145 0.00000 0.00000 0.00000 0.00000 2.57145 R8 2.49914 0.00000 0.00000 -0.00000 -0.00000 2.49914 R9 2.57350 0.00000 0.00000 0.00000 0.00000 2.57350 R10 2.50387 -0.00000 0.00000 0.00000 0.00000 2.50387 R11 2.55151 -0.00000 0.00000 0.00000 0.00000 2.55151 R12 2.72707 0.00000 0.00000 -0.00000 -0.00000 2.72707 R13 2.54026 0.00000 0.00000 -0.00000 -0.00000 2.54026 R14 2.53732 0.00000 0.00000 0.00000 0.00000 2.53732 R15 2.20884 -0.00000 0.00000 0.00000 0.00000 2.20884 R16 2.04358 0.00000 0.00000 -0.00000 -0.00000 2.04358 R17 2.04128 0.00000 0.00000 -0.00000 -0.00000 2.04128 R18 2.93078 0.00000 0.00000 0.00000 0.00000 2.93078 R19 2.05663 -0.00000 0.00000 -0.00000 -0.00000 2.05663 R20 2.06504 0.00000 0.00000 -0.00000 -0.00000 2.06504 R21 2.94902 -0.00000 0.00000 0.00000 0.00000 2.94902 R22 2.79111 -0.00000 0.00000 -0.00000 -0.00000 2.79111 R23 2.63834 -0.00000 0.00000 -0.00000 -0.00000 2.63834 R24 2.63511 0.00000 0.00000 0.00000 0.00000 2.63511 R25 2.62339 -0.00000 0.00000 -0.00000 -0.00000 2.62339 R26 2.04695 -0.00000 0.00000 -0.00000 -0.00000 2.04695 R27 2.63846 -0.00000 0.00000 -0.00000 -0.00000 2.63846 R28 2.60831 -0.00000 0.00000 -0.00000 -0.00000 2.60831 R29 2.05822 -0.00000 0.00000 -0.00000 -0.00000 2.05822 R30 2.58768 0.00000 0.00000 -0.00000 -0.00000 2.58768 R31 2.60790 0.00000 0.00000 0.00000 0.00000 2.60790 R32 2.05035 0.00000 0.00000 -0.00000 -0.00000 2.05035 R33 2.65145 0.00000 0.00000 -0.00000 -0.00000 2.65145 R34 2.04394 0.00000 0.00000 0.00000 0.00000 2.04394 R35 2.76897 -0.00000 0.00000 0.00000 0.00000 2.76897 R36 2.65091 0.00000 0.00000 -0.00000 -0.00000 2.65091 R37 2.65207 -0.00000 0.00000 0.00000 0.00000 2.65207 R38 2.61657 -0.00000 0.00000 -0.00000 -0.00000 2.61657 R39 2.05043 0.00000 0.00000 -0.00000 -0.00000 2.05043 R40 2.65208 -0.00000 0.00000 0.00000 0.00000 2.65208 R41 2.04911 0.00000 0.00000 -0.00000 -0.00000 2.04911 R42 2.65336 -0.00000 0.00000 0.00000 0.00000 2.65336 R43 2.69216 0.00000 0.00000 -0.00000 -0.00000 2.69216 R44 2.61506 0.00000 0.00000 -0.00000 -0.00000 2.61506 R45 2.04961 0.00000 0.00000 -0.00000 -0.00000 2.04961 R46 2.04923 0.00000 0.00000 -0.00000 -0.00000 2.04923 A1 1.54884 0.00000 0.00000 -0.00000 -0.00000 1.54884 A2 1.89617 -0.00000 0.00000 0.00000 0.00000 1.89617 A3 1.78269 0.00000 0.00000 0.00000 0.00000 1.78269 A4 1.77505 -0.00000 0.00000 -0.00000 -0.00000 1.77505 A5 1.91581 0.00000 0.00000 0.00000 0.00000 1.91581 A6 2.10585 -0.00000 0.00000 -0.00000 -0.00000 2.10585 A7 2.25380 0.00000 0.00000 0.00000 0.00000 2.25380 A8 1.95270 -0.00000 0.00000 0.00000 0.00000 1.95270 A9 2.02158 0.00000 0.00000 0.00000 0.00000 2.02158 A10 2.14702 -0.00000 0.00000 -0.00000 -0.00000 2.14702 A11 2.11453 0.00000 0.00000 -0.00000 -0.00000 2.11453 A12 1.92952 -0.00000 0.00000 -0.00000 -0.00000 1.92952 A13 2.21873 0.00000 0.00000 0.00000 0.00000 2.21873 A14 2.13493 0.00000 0.00000 -0.00000 -0.00000 2.13493 A15 1.94369 0.00000 0.00000 0.00000 0.00000 1.94369 A16 1.88173 -0.00000 0.00000 -0.00000 -0.00000 1.88172 A17 1.91143 -0.00000 0.00000 -0.00000 -0.00000 1.91143 A18 1.92817 -0.00000 0.00000 -0.00000 -0.00000 1.92816 A19 1.88669 0.00000 0.00000 0.00000 0.00000 1.88669 A20 1.91213 0.00000 0.00000 -0.00000 -0.00000 1.91213 A21 1.81920 -0.00000 0.00000 -0.00000 -0.00000 1.81920 A22 1.94306 0.00000 0.00000 0.00000 0.00000 1.94306 A23 1.95898 -0.00000 0.00000 -0.00000 -0.00000 1.95898 A24 1.89903 0.00000 0.00000 0.00000 0.00000 1.89904 A25 1.93109 0.00000 0.00000 0.00000 0.00000 1.93109 A26 1.91027 0.00000 0.00000 0.00000 0.00000 1.91027 A27 2.08985 -0.00000 0.00000 -0.00000 -0.00000 2.08985 A28 2.12190 0.00000 0.00000 0.00000 0.00000 2.12190 A29 2.06513 -0.00000 0.00000 -0.00000 -0.00000 2.06513 A30 2.07752 0.00000 0.00000 0.00000 0.00000 2.07752 A31 2.12488 0.00000 0.00000 -0.00000 -0.00000 2.12488 A32 2.07944 -0.00000 0.00000 0.00000 0.00000 2.07944 A33 2.06659 -0.00000 0.00000 0.00000 0.00000 2.06659 A34 2.08696 -0.00000 0.00000 -0.00000 -0.00000 2.08696 A35 2.12901 0.00000 0.00000 0.00000 0.00000 2.12901 A36 2.06293 -0.00000 0.00000 -0.00000 -0.00000 2.06293 A37 2.07013 0.00000 0.00000 -0.00000 -0.00000 2.07013 A38 2.14946 -0.00000 0.00000 0.00000 0.00000 2.14946 A39 2.09969 0.00000 0.00000 0.00000 0.00000 2.09969 A40 2.05458 0.00000 0.00000 0.00000 0.00000 2.05458 A41 2.09677 -0.00000 0.00000 -0.00000 -0.00000 2.09677 A42 2.13017 -0.00000 0.00000 0.00000 0.00000 2.13017 A43 2.23315 -0.00000 0.00000 -0.00000 -0.00000 2.23315 A44 2.04278 0.00000 0.00000 0.00000 0.00000 2.04278 A45 2.00701 0.00000 0.00000 0.00000 0.00000 2.00701 A46 1.96749 0.00000 0.00000 -0.00000 -0.00000 1.96749 A47 2.18602 -0.00000 0.00000 -0.00000 -0.00000 2.18602 A48 2.12821 0.00000 0.00000 0.00000 0.00000 2.12821 A49 1.95267 0.00000 0.00000 0.00000 0.00000 1.95267 A50 2.09826 0.00000 0.00000 -0.00000 -0.00000 2.09826 A51 2.23222 -0.00000 0.00000 0.00000 0.00000 2.23222 A52 2.00290 -0.00000 0.00000 -0.00000 -0.00000 2.00290 A53 2.09908 0.00000 0.00000 0.00000 0.00000 2.09908 A54 2.18119 0.00000 0.00000 -0.00000 -0.00000 2.18119 A55 2.11977 -0.00000 0.00000 0.00000 0.00000 2.11977 A56 2.08573 0.00000 0.00000 -0.00000 -0.00000 2.08573 A57 2.07768 -0.00000 0.00000 -0.00000 -0.00000 2.07768 A58 2.10706 0.00000 0.00000 0.00000 0.00000 2.10706 A59 2.10375 -0.00000 0.00000 0.00000 0.00000 2.10375 A60 2.07237 -0.00000 0.00000 -0.00000 -0.00000 2.07237 A61 2.09045 0.00000 0.00000 0.00000 0.00000 2.09045 A62 2.10074 0.00000 0.00000 -0.00000 -0.00000 2.10074 A63 2.09199 -0.00000 0.00000 -0.00000 -0.00000 2.09199 A64 2.09355 -0.00000 0.00000 -0.00000 -0.00000 2.09355 A65 2.09395 0.00000 0.00000 -0.00000 -0.00000 2.09395 A66 2.09569 -0.00000 0.00000 0.00000 0.00000 2.09569 A67 2.09027 0.00000 0.00000 -0.00000 -0.00000 2.09027 A68 2.09115 -0.00000 0.00000 -0.00000 -0.00000 2.09115 A69 2.10177 0.00000 0.00000 0.00000 0.00000 2.10177 A70 2.10736 0.00000 0.00000 0.00000 0.00000 2.10736 A71 2.07637 0.00000 0.00000 -0.00000 -0.00000 2.07637 A72 2.09945 -0.00000 0.00000 0.00000 0.00000 2.09945 A73 3.14162 0.00000 0.00000 0.00000 0.00000 3.14162 A74 3.14176 -0.00000 0.00000 0.00000 0.00000 3.14176 D1 -0.01462 -0.00000 0.00000 -0.00001 -0.00001 -0.01463 D2 3.06954 -0.00000 0.00000 -0.00001 -0.00001 3.06954 D3 0.00536 0.00000 0.00000 0.00001 0.00001 0.00537 D4 3.13754 0.00000 0.00000 0.00000 0.00000 3.13754 D5 -2.98226 -0.00000 0.00000 -0.00000 -0.00000 -2.98226 D6 -0.93787 -0.00000 0.00000 -0.00000 -0.00000 -0.93788 D7 1.21037 -0.00000 0.00000 -0.00000 -0.00000 1.21037 D8 0.00320 0.00000 0.00000 0.00001 0.00001 0.00321 D9 3.13438 -0.00000 0.00000 -0.00000 -0.00000 3.13437 D10 -0.01170 -0.00000 0.00000 0.00000 0.00000 -0.01170 D11 3.13377 -0.00000 0.00000 -0.00001 -0.00001 3.13376 D12 -0.01328 0.00000 0.00000 0.00002 0.00002 -0.01326 D13 -3.03326 0.00000 0.00000 0.00001 0.00001 -3.03325 D14 0.00625 -0.00000 0.00000 -0.00002 -0.00002 0.00623 D15 -3.12514 -0.00000 0.00000 -0.00000 -0.00000 -3.12515 D16 0.01662 -0.00000 0.00000 -0.00001 -0.00001 0.01660 D17 -3.12864 -0.00000 0.00000 -0.00001 -0.00001 -3.12864 D18 3.02327 -0.00000 0.00000 -0.00001 -0.00001 3.02327 D19 -0.12198 -0.00000 0.00000 0.00000 0.00000 -0.12198 D20 1.72660 0.00000 0.00000 0.00001 0.00001 1.72661 D21 -0.39134 0.00000 0.00000 0.00001 0.00001 -0.39134 D22 -2.47073 0.00000 0.00000 0.00001 0.00001 -2.47072 D23 -1.26728 -0.00000 0.00000 -0.00000 -0.00000 -1.26728 D24 2.89796 -0.00000 0.00000 -0.00000 -0.00000 2.89796 D25 0.81858 -0.00000 0.00000 -0.00000 -0.00000 0.81857 D26 0.02002 0.00000 0.00000 0.00001 0.00001 0.02003 D27 -3.06631 0.00000 0.00000 0.00000 0.00000 -3.06631 D28 -0.01622 0.00000 0.00000 0.00000 0.00000 -0.01622 D29 3.13137 -0.00000 0.00000 -0.00000 -0.00000 3.13137 D30 1.18761 0.00000 0.00000 0.00001 0.00001 1.18762 D31 -0.88703 0.00000 0.00000 0.00001 0.00001 -0.88702 D32 -2.98628 -0.00000 0.00000 0.00001 0.00001 -2.98628 D33 -3.00493 0.00000 0.00000 0.00001 0.00001 -3.00492 D34 1.20362 0.00000 0.00000 0.00001 0.00001 1.20363 D35 -0.89564 -0.00000 0.00000 0.00001 0.00001 -0.89563 D36 -0.91288 0.00000 0.00000 0.00001 0.00001 -0.91287 D37 -2.98752 0.00000 0.00000 0.00001 0.00001 -2.98751 D38 1.19641 -0.00000 0.00000 0.00001 0.00001 1.19642 D39 -0.08390 -0.00000 0.00000 -0.00000 -0.00000 -0.08391 D40 -3.10298 -0.00000 0.00000 -0.00000 -0.00000 -3.10298 D41 1.91132 -0.00000 0.00000 -0.00000 -0.00000 1.91132 D42 -1.10775 -0.00000 0.00000 -0.00000 -0.00000 -1.10775 D43 -2.25978 0.00000 0.00000 -0.00000 -0.00000 -2.25978 D44 1.00433 0.00000 0.00000 -0.00000 -0.00000 1.00433 D45 0.20840 -0.00000 0.00000 0.00000 0.00000 0.20840 D46 -2.95869 -0.00000 0.00000 0.00000 0.00000 -2.95869 D47 -1.81566 0.00000 0.00000 0.00000 0.00000 -1.81566 D48 1.30043 0.00000 0.00000 0.00000 0.00000 1.30043 D49 2.37499 -0.00000 0.00000 0.00000 0.00000 2.37499 D50 -0.79211 -0.00000 0.00000 0.00000 0.00000 -0.79210 D51 -3.04063 -0.00000 0.00000 -0.00000 -0.00000 -3.04063 D52 0.04462 -0.00000 0.00000 0.00000 0.00000 0.04462 D53 -0.01759 0.00000 0.00000 0.00000 0.00000 -0.01759 D54 3.06766 0.00000 0.00000 0.00000 0.00000 3.06766 D55 -0.01071 -0.00000 0.00000 -0.00000 -0.00000 -0.01071 D56 3.06894 -0.00000 0.00000 -0.00000 -0.00000 3.06894 D57 -3.03146 -0.00000 0.00000 -0.00000 -0.00000 -3.03146 D58 0.04819 -0.00000 0.00000 -0.00000 -0.00000 0.04819 D59 -3.13975 -0.00000 0.00000 0.00000 0.00000 -3.13975 D60 -0.03631 0.00000 0.00000 0.00000 0.00000 -0.03631 D61 0.05671 -0.00000 0.00000 -0.00000 -0.00000 0.05671 D62 -3.12304 0.00000 0.00000 -0.00000 -0.00000 -3.12304 D63 -3.12008 0.00000 0.00000 -0.00000 -0.00000 -3.12008 D64 0.05955 -0.00000 0.00000 -0.00000 -0.00000 0.05955 D65 0.06010 -0.00000 0.00000 -0.00000 -0.00000 0.06010 D66 -3.04346 -0.00000 0.00000 -0.00000 -0.00000 -3.04346 D67 -0.02939 0.00000 0.00000 -0.00000 -0.00000 -0.02939 D68 3.07232 0.00000 0.00000 -0.00000 -0.00000 3.07232 D69 3.05382 0.00000 0.00000 0.00000 0.00000 3.05382 D70 -0.02437 0.00000 0.00000 0.00000 0.00000 -0.02437 D71 0.03406 -0.00000 0.00000 -0.00000 -0.00000 0.03405 D72 3.11323 -0.00000 0.00000 -0.00000 -0.00000 3.11323 D73 -3.08248 -0.00000 0.00000 -0.00000 -0.00000 -3.08248 D74 -0.00330 -0.00000 0.00000 -0.00000 -0.00000 -0.00331 D75 0.00485 -0.00000 0.00000 -0.00001 -0.00001 0.00485 D76 3.14012 -0.00000 0.00000 -0.00000 -0.00000 3.14011 D77 -3.12643 -0.00000 0.00000 -0.00000 -0.00000 -3.12643 D78 0.00883 0.00000 0.00000 0.00000 0.00000 0.00883 D79 -3.08525 0.00000 0.00000 -0.00000 -0.00000 -3.08525 D80 0.05337 0.00000 0.00000 -0.00000 -0.00000 0.05337 D81 0.06300 -0.00000 0.00000 -0.00000 -0.00000 0.06300 D82 -3.08156 -0.00000 0.00000 -0.00000 -0.00000 -3.08157 D83 3.14027 -0.00000 0.00000 -0.00000 -0.00000 3.14027 D84 0.00436 -0.00000 0.00000 -0.00000 -0.00000 0.00436 D85 0.00164 0.00000 0.00000 0.00000 0.00000 0.00164 D86 -3.13427 0.00000 0.00000 -0.00000 -0.00000 -3.13427 D87 -3.14043 0.00000 0.00000 0.00000 0.00000 -3.14043 D88 0.00154 0.00000 0.00000 0.00000 0.00000 0.00154 D89 -0.00174 0.00000 0.00000 0.00000 0.00000 -0.00174 D90 3.14023 -0.00000 0.00000 0.00000 0.00000 3.14023 D91 -0.00064 -0.00000 0.00000 -0.00000 -0.00000 -0.00064 D92 -3.14017 0.00000 0.00000 -0.00000 -0.00000 -3.14017 D93 3.13538 -0.00000 0.00000 0.00000 0.00000 3.13538 D94 -0.00415 0.00000 0.00000 0.00000 0.00000 -0.00415 D95 -0.00030 0.00000 0.00000 0.00000 0.00000 -0.00030 D96 -3.14048 0.00000 0.00000 0.00000 0.00000 -3.14048 D97 3.13924 -0.00000 0.00000 0.00000 0.00000 3.13924 D98 -0.00094 0.00000 0.00000 0.00000 0.00000 -0.00094 D99 0.00020 -0.00000 0.00000 0.00000 0.00000 0.00020 D100 -3.14138 -0.00000 0.00000 0.00000 0.00000 -3.14138 D101 3.14039 -0.00000 0.00000 0.00000 0.00000 3.14039 D102 -0.00120 -0.00000 0.00000 0.00000 0.00000 -0.00120 D103 0.00082 -0.00000 0.00000 -0.00000 -0.00000 0.00082 D104 -3.14114 -0.00000 0.00000 -0.00000 -0.00000 -3.14115 D105 -3.14078 0.00000 0.00000 -0.00000 -0.00000 -3.14078 D106 0.00044 0.00000 0.00000 -0.00000 -0.00000 0.00044 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000037 0.000006 NO RMS Displacement 0.000007 0.000004 NO Predicted change in Energy=-2.385060D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.175721 5.357356 7.775165 2 9 0 0.039445 7.367813 1.070418 3 9 0 2.829075 10.167614 4.825043 4 8 0 2.569175 5.935563 5.052244 5 1 0 1.619625 5.752493 5.047907 6 7 0 4.946169 6.168440 1.651971 7 7 0 4.798967 8.214941 2.636066 8 7 0 4.641366 7.222427 3.555127 9 7 0 1.772987 7.738331 8.786676 10 7 0 0.083087 9.097200 16.079742 11 6 0 4.981696 7.522442 1.521319 12 6 0 4.720386 6.019758 2.946533 13 6 0 4.279578 7.531772 4.917462 14 6 0 2.759975 7.335102 5.157082 15 6 0 1.972627 8.099977 4.047857 16 6 0 1.291085 7.382830 3.062748 17 6 0 0.697459 8.074082 2.015377 18 6 0 0.724758 9.467972 1.939633 19 6 0 1.427048 10.159979 2.905568 20 6 0 2.046137 9.487034 3.924869 21 6 0 2.370492 7.854600 6.483709 22 6 0 2.086489 7.135468 7.626819 23 6 0 1.806260 5.512968 9.415986 24 6 0 1.626283 6.854229 9.786508 25 6 0 1.295649 7.315248 11.137501 26 6 0 1.202319 6.420534 12.213896 27 6 0 0.890378 6.872896 13.484825 28 6 0 0.665297 8.241040 13.701874 29 6 0 0.757356 9.145092 12.631495 30 6 0 1.069900 8.681469 11.365652 31 6 0 0.345399 8.711311 15.008046 32 1 0 5.156787 8.018859 0.576665 33 1 0 4.611070 5.090775 3.486779 34 1 0 1.257292 6.300163 3.066546 35 1 0 0.163402 9.958207 1.145387 36 1 0 2.317586 8.932553 6.595267 37 1 0 1.725691 4.634345 10.041603 38 1 0 1.378771 5.360164 12.066261 39 1 0 0.821057 6.176287 14.312911 40 1 0 0.583163 10.201984 12.801797 41 1 0 1.143621 9.372194 10.532947 42 1 0 4.565174 8.563842 5.111659 43 1 0 4.819201 6.868643 5.598063 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.318418 0.000000 3 F 5.680552 5.451434 0.000000 4 O 2.811304 4.930093 4.246106 0.000000 5 H 2.811283 4.574565 4.583200 0.967046 0.000000 6 N 6.769546 5.084549 5.526651 4.155260 4.771927 7 N 6.438754 5.081529 3.533416 4.000681 4.689226 8 N 5.231311 5.231883 3.683913 2.862054 3.676958 9 N 2.618089 7.917266 4.765634 4.222543 4.236209 10 N 9.345135 15.108690 11.634194 11.738071 11.629678 11 C 7.188301 4.965186 4.748190 4.561345 5.183923 12 C 5.498162 5.219988 4.930575 3.011448 3.755253 13 C 4.161822 5.727597 3.010010 2.343401 3.202842 14 C 3.332745 4.909499 2.852744 1.416370 1.953706 15 C 4.632066 3.624694 2.369102 2.459542 2.575925 16 C 5.204997 2.352915 3.636773 2.772398 2.589747 17 C 6.537661 1.350832 4.101327 4.159224 3.928919 18 C 7.283947 2.373996 3.639126 5.056494 4.926148 19 C 6.880310 3.617929 2.376999 4.874255 4.904348 20 C 5.647638 4.082377 1.373497 3.762644 3.922999 21 C 2.818159 5.913921 2.882968 2.402346 2.654088 22 C 1.786519 6.872465 4.194674 2.881179 2.963337 23 C 1.689086 8.729868 6.617298 4.450042 4.378621 24 C 2.566712 8.874235 6.086161 4.913883 4.864998 25 C 3.989132 10.145293 7.094681 6.368340 6.295262 26 C 4.666925 11.243964 8.442872 7.307035 7.209149 27 C 6.045593 12.453375 9.466020 8.649011 8.542172 28 C 6.761870 12.677062 9.337651 9.151834 9.055095 29 C 6.320020 11.718901 8.141146 8.427860 8.352488 30 C 5.016390 10.429735 6.934182 7.046059 6.985342 31 C 8.180077 14.005573 10.582202 10.572036 10.468172 32 H 8.233393 5.182166 5.299445 5.573748 6.135139 33 H 4.938851 5.650086 5.544434 2.708077 3.438566 34 H 4.889119 2.570517 4.529900 2.407689 2.087347 35 H 8.316923 2.594441 4.548575 6.101880 5.919314 36 H 3.767534 6.177564 2.218262 3.380261 3.604754 37 H 2.421159 9.528769 7.684205 5.224781 5.118448 38 H 4.364475 11.257576 8.811934 7.137547 7.033436 39 H 6.726655 13.318944 10.487252 9.427291 9.309007 40 H 7.160565 12.081118 8.286972 9.066541 8.999725 41 H 4.978907 9.735307 6.004466 6.624254 6.588967 42 H 4.804717 6.184201 2.380814 3.300817 4.072346 43 H 3.743227 6.602637 3.929551 2.496232 3.433038 6 7 8 9 10 6 N 0.000000 7 N 2.275583 0.000000 8 N 2.196769 1.361836 0.000000 9 N 7.964776 6.871223 5.988561 0.000000 10 N 15.504444 14.274114 13.459520 7.608620 0.000000 11 C 1.360754 1.324993 2.083796 7.945302 15.440981 12 C 1.322488 2.218422 1.350201 6.763721 14.263814 13 C 3.600896 2.437469 1.443102 4.614811 12.027368 14 C 4.292593 3.359633 2.473579 3.782947 11.383111 15 C 4.279376 3.161419 2.852201 4.756789 12.220109 16 C 4.101789 3.630386 3.390067 5.755168 13.184857 17 C 4.670660 4.150598 4.318628 6.864399 14.114907 18 C 5.365628 4.319060 4.795009 7.139498 14.159516 19 C 5.467001 3.902005 4.402611 6.369574 13.285126 20 C 4.958762 3.295043 3.464156 5.173948 12.318542 21 C 5.729130 4.564174 3.759402 2.382056 9.942844 22 C 6.694156 5.781904 4.807664 1.344246 8.905837 23 C 8.400512 7.888236 6.731251 2.312873 7.760264 24 C 8.812641 7.940169 6.932273 1.342692 6.856907 25 C 10.228233 9.238889 8.288235 2.435822 5.391791 26 C 11.208668 10.387040 9.351169 3.715924 4.833424 27 C 12.528453 11.609209 10.620310 4.858043 3.511814 28 C 12.954601 11.812705 10.945463 5.063483 2.593499 29 C 12.122565 10.821664 10.057964 4.218189 3.513878 30 C 10.756225 9.504171 8.711400 2.834600 4.834178 31 C 14.353328 13.158516 12.322397 6.456790 1.168867 32 H 2.150510 2.099432 3.125892 8.884429 16.347803 33 H 2.154107 3.243368 2.132962 6.569108 13.969137 34 H 3.952998 4.049093 3.541362 5.920655 13.362090 35 H 6.123220 5.171998 5.774384 8.118369 14.959370 36 H 6.243872 4.727313 4.191293 2.554413 9.745531 37 H 9.116515 8.781097 7.567939 3.348404 7.685984 38 H 11.037983 10.429577 9.303330 4.070229 5.634915 39 H 13.316006 12.503143 11.463816 5.821119 3.492567 40 H 12.634237 11.183176 10.528423 4.858649 3.495075 41 H 10.178171 8.778469 8.096030 2.472867 5.653962 42 H 4.225227 2.510966 2.056208 4.688659 11.860541 43 H 4.009744 3.253668 2.080955 4.494778 11.715923 11 12 13 14 15 11 C 0.000000 12 C 2.087480 0.000000 13 C 3.467974 2.522908 0.000000 14 C 4.264963 3.234173 1.550900 0.000000 15 C 3.971327 3.618067 2.530038 1.560555 0.000000 16 C 4.002013 3.692097 3.520403 2.558544 1.396151 17 C 4.347768 4.612076 4.641958 3.830192 2.399521 18 C 4.699105 5.372994 5.025244 4.363854 2.805921 19 C 4.637701 5.290481 4.369453 3.850447 2.417869 20 C 4.272491 4.486731 3.129945 2.580451 1.394438 21 C 5.617296 4.626041 2.490372 1.476994 2.480298 22 C 6.768242 5.485189 3.508178 2.567691 3.708397 23 C 8.743405 7.113564 5.516302 4.729482 5.961300 24 C 8.945314 7.553481 5.586291 4.790415 5.882512 25 C 10.300525 8.972128 6.902144 6.157114 7.164994 26 C 11.394257 9.920758 7.996394 7.284322 8.372460 27 C 12.660421 11.245106 9.236910 8.547533 9.577753 28 C 12.942704 11.707058 9.525333 8.844312 9.743153 29 C 11.996418 10.921164 8.632216 7.946911 8.732009 30 C 10.656283 9.554702 7.294038 6.573842 7.396159 31 C 14.310851 13.109732 10.894446 10.235507 11.097177 32 H 1.081416 3.130994 4.455252 5.214639 4.711118 33 H 3.148555 1.080197 2.848720 3.354619 4.041224 34 H 4.213416 3.476500 3.751929 2.774797 2.171177 35 H 5.412046 6.286622 6.087614 5.451291 3.892384 36 H 5.901765 5.250817 2.937112 2.194523 2.702124 37 H 9.567544 7.824806 6.416715 5.676475 6.927955 38 H 11.351313 9.735035 8.014729 7.317435 8.494353 39 H 13.518427 12.017646 10.103126 9.430347 10.507046 40 H 12.400654 11.477538 9.108032 8.449804 9.109364 41 H 9.968041 9.032484 6.689921 5.971789 6.660494 42 H 3.761454 3.344282 1.088322 2.184173 2.840448 43 H 4.132032 2.785854 1.092772 2.156956 3.467320 16 17 18 19 20 16 C 0.000000 17 C 1.388239 0.000000 18 C 2.435144 1.396212 0.000000 19 C 2.784914 2.382374 1.380259 0.000000 20 C 2.396045 2.731579 2.384862 1.369342 0.000000 21 C 3.618101 4.776317 5.095099 4.359811 3.052493 22 C 4.639460 5.856507 6.295948 5.645594 4.385878 23 C 6.642696 7.909346 8.526872 8.007749 6.782559 24 C 6.752830 7.920936 8.319726 7.636426 6.439468 25 C 8.075037 9.173157 9.463663 8.710595 7.569805 26 C 9.202032 10.344027 10.727321 10.033888 8.878256 27 C 10.442236 11.533790 11.834412 11.091150 9.978089 28 C 10.692012 11.687733 11.826208 10.991942 9.952339 29 C 9.744298 10.670174 10.696786 9.801640 8.808134 30 C 8.406759 9.377381 9.465070 8.595729 7.547664 31 C 12.056090 13.013049 13.095796 12.236771 11.239710 32 H 4.639914 4.685995 4.858033 4.890720 4.800224 33 H 4.056553 5.136292 6.054497 6.014369 5.108611 34 H 1.083201 2.136623 3.404194 3.866900 3.393397 35 H 3.403015 2.142901 1.089164 2.176179 3.390017 36 H 3.991745 4.933272 4.949616 3.989174 2.740832 37 H 7.513153 8.792574 9.487240 9.030216 7.814456 38 H 9.228331 10.433111 10.947621 10.342091 9.151978 39 H 11.324435 12.443723 12.804002 12.098119 10.971476 40 H 10.163555 10.994903 10.887857 9.932233 9.025038 41 H 7.731959 8.627465 8.604050 7.673190 6.670414 42 H 4.038871 4.978558 5.062410 4.154795 2.933650 43 H 4.374907 5.592627 6.074955 5.439588 4.164785 21 22 23 24 25 21 C 0.000000 22 C 1.380040 0.000000 23 C 3.794713 2.431492 0.000000 24 C 3.530308 2.226015 1.403090 0.000000 25 C 4.806659 3.603143 2.544121 1.465278 0.000000 26 C 6.021314 4.725904 3.002786 2.502009 1.402801 27 C 7.222888 5.984636 4.386764 3.770869 2.422778 28 C 7.426906 6.336274 5.207015 4.263429 2.798293 29 C 6.485589 5.554455 4.963066 3.754603 2.422831 30 C 5.119436 4.171624 3.792469 2.478319 1.403415 31 C 8.803368 7.745785 6.605653 5.688047 4.222924 32 H 6.533268 7.740270 9.779526 9.931870 11.266531 33 H 4.651935 5.262529 6.572724 7.190640 8.629823 34 H 3.915673 4.709712 6.421559 6.752854 8.134629 35 H 6.147690 7.326328 9.532153 9.297509 10.397575 36 H 1.085001 2.084951 4.462227 3.870575 4.928683 37 H 4.841944 3.495279 1.081604 2.236704 2.927998 38 H 6.194401 4.833344 2.688876 2.736926 2.166070 39 H 8.155605 6.872057 5.038898 4.647184 3.406714 40 H 6.973020 6.200316 5.911561 4.624666 3.407457 41 H 4.494957 3.786493 4.071893 2.670258 2.149331 42 H 2.683686 3.809221 5.953711 5.780491 6.968469 43 H 2.784359 3.413907 5.048981 5.266689 6.580292 26 27 28 29 30 26 C 0.000000 27 C 1.384630 0.000000 28 C 2.411786 1.403421 0.000000 29 C 2.792060 2.430790 1.404099 0.000000 30 C 2.418446 2.791784 2.411558 1.383832 0.000000 31 C 3.713387 2.448871 1.424632 2.450687 3.713869 32 H 12.394257 13.643170 13.874219 12.881861 11.556122 33 H 9.463108 10.815749 11.394799 10.719815 9.354657 34 H 9.148307 10.440459 10.827172 9.991587 8.636023 35 H 11.666464 12.740070 12.683293 11.530162 10.339517 36 H 6.254842 7.331107 7.328855 6.238233 4.937240 37 H 2.860638 4.191019 5.246930 5.290752 4.308409 38 H 1.085042 2.130543 3.388764 3.877026 3.408419 39 H 2.147296 1.084341 2.158896 3.412480 3.876105 40 H 3.876642 3.412292 2.159209 1.084604 2.147415 41 H 3.397253 3.876107 3.398587 2.145852 1.084404 42 H 8.145204 9.299104 9.439546 8.448981 7.165418 43 H 7.553270 8.811169 9.209242 8.435045 7.113978 31 32 33 34 35 31 C 0.000000 32 H 15.228057 0.000000 33 H 12.807959 4.164162 0.000000 34 H 12.216571 4.935534 3.589853 0.000000 35 H 13.919813 5.386874 6.996840 4.274194 0.000000 36 H 8.643687 6.717103 5.448121 4.528308 5.949258 37 H 6.572094 10.621318 7.176312 7.186499 10.484604 38 H 4.577351 12.383573 9.172123 9.049487 11.911533 39 H 2.671294 14.521642 11.521617 11.255504 13.715653 40 H 2.673233 13.233969 11.363013 10.509699 11.666513 41 H 4.593521 10.819639 8.944397 8.074493 9.456772 42 H 10.759495 4.605777 3.834649 4.499868 6.086967 43 H 10.581026 5.162499 2.767969 4.406693 7.144802 36 37 38 39 40 36 H 0.000000 37 H 5.540953 0.000000 38 H 6.601145 2.178625 0.000000 39 H 8.330584 4.630337 2.454494 0.000000 40 H 6.568158 6.318438 4.961575 4.306541 0.000000 41 H 4.132409 4.798691 4.301480 4.960443 2.479989 42 H 2.718215 6.914330 8.293564 10.216745 8.813521 43 H 3.392965 5.857213 7.479950 9.613173 8.997165 41 42 43 41 H 0.000000 42 H 6.461488 0.000000 43 H 6.643097 1.781802 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): 0.3450179 0.0570255 0.0542938 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2809.4502253280 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-17377.chk" B after Tr= -0.000001 0.000000 -0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37002432. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 592. Iteration 1 A*A^-1 deviation from orthogonality is 1.67D-15 for 2160 417. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 592. Iteration 1 A^-1*A deviation from orthogonality is 1.83D-15 for 1100 491. Error on total polarization charges = 0.00971 SCF Done: E(RM06L) = -1754.61736568 A.U. after 5 cycles NFock= 5 Conv=0.45D-08 -V/T= 2.0065 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000001064 0.000000235 0.000000638 2 9 0.000001969 -0.000000030 -0.000000785 3 9 0.000001955 -0.000001033 -0.000000472 4 8 -0.000000085 -0.000000661 0.000000246 5 1 -0.000000419 -0.000000031 0.000000068 6 7 0.000000559 -0.000002484 0.000001127 7 7 -0.000000101 -0.000002254 0.000000468 8 7 0.000002273 -0.000002049 0.000001060 9 7 -0.000000450 0.000000644 -0.000000140 10 7 -0.000002521 0.000002849 -0.000001091 11 6 0.000003580 -0.000002516 0.000001368 12 6 -0.000000099 -0.000002000 0.000001289 13 6 0.000000694 -0.000001510 0.000000953 14 6 0.000000548 -0.000000560 0.000000141 15 6 0.000001321 -0.000000396 -0.000000206 16 6 0.000001355 -0.000000298 -0.000000186 17 6 0.000002040 -0.000000047 -0.000000561 18 6 0.000002824 -0.000000289 -0.000000904 19 6 0.000002751 -0.000000348 -0.000000823 20 6 0.000002449 -0.000000415 -0.000000007 21 6 0.000000328 -0.000000158 -0.000000001 22 6 -0.000000843 0.000000081 -0.000000007 23 6 -0.000002437 0.000000596 0.000000120 24 6 -0.000001219 0.000000851 0.000000096 25 6 -0.000001657 0.000001335 -0.000000345 26 6 -0.000002558 0.000001546 -0.000000079 27 6 -0.000002767 0.000001989 -0.000000350 28 6 -0.000002108 0.000002074 -0.000000744 29 6 -0.000001257 0.000001808 -0.000000749 30 6 -0.000001028 0.000001362 -0.000000642 31 6 -0.000002331 0.000002570 -0.000000772 32 1 0.000002575 -0.000002819 0.000000960 33 1 -0.000000080 -0.000002024 0.000001379 34 1 0.000000679 -0.000000273 -0.000000123 35 1 0.000003357 0.000000020 -0.000001194 36 1 0.000000851 -0.000000101 -0.000000160 37 1 -0.000002740 0.000000813 0.000000432 38 1 -0.000003063 0.000001375 0.000000122 39 1 -0.000003443 0.000002119 -0.000000196 40 1 -0.000000742 0.000001994 -0.000001071 41 1 -0.000000355 0.000001270 -0.000000724 42 1 0.000001172 -0.000001547 0.000000671 43 1 0.000000089 -0.000001687 0.000001194 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003580 RMS 0.000001441 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000877 RMS 0.000000135 Search for a local minimum. Step number 23 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 23 DE= -1.82D-12 DEPred=-2.39D-11 R= 7.63D-02 Trust test= 7.63D-02 RLast= 5.21D-05 DXMaxT set to 9.52D-02 ITU= -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 1 1 1 0 1 0 ITU= -1 1 0 Eigenvalues --- 0.00241 0.00552 0.00714 0.00955 0.01133 Eigenvalues --- 0.01239 0.01521 0.01581 0.01675 0.01798 Eigenvalues --- 0.01807 0.01828 0.01975 0.02041 0.02047 Eigenvalues --- 0.02058 0.02120 0.02127 0.02139 0.02170 Eigenvalues --- 0.02172 0.02189 0.02206 0.02212 0.02243 Eigenvalues --- 0.02263 0.02286 0.02383 0.02428 0.02454 Eigenvalues --- 0.02464 0.02583 0.03596 0.04603 0.05253 Eigenvalues --- 0.05523 0.05895 0.06592 0.07060 0.07524 Eigenvalues --- 0.08500 0.08560 0.09211 0.12659 0.13403 Eigenvalues --- 0.15215 0.15513 0.15859 0.15982 0.16000 Eigenvalues --- 0.16004 0.16005 0.16031 0.16040 0.16145 Eigenvalues --- 0.16421 0.17498 0.20349 0.21665 0.22129 Eigenvalues --- 0.22903 0.23089 0.23358 0.23645 0.23928 Eigenvalues --- 0.24041 0.24191 0.24620 0.24954 0.24990 Eigenvalues --- 0.25025 0.25116 0.25811 0.26088 0.26245 Eigenvalues --- 0.26585 0.30698 0.32188 0.33992 0.34153 Eigenvalues --- 0.34260 0.34662 0.34855 0.35032 0.35096 Eigenvalues --- 0.35143 0.35186 0.35281 0.35471 0.35651 Eigenvalues --- 0.35864 0.36309 0.36947 0.37688 0.39666 Eigenvalues --- 0.40369 0.41402 0.41595 0.41878 0.42305 Eigenvalues --- 0.43362 0.43782 0.44473 0.45084 0.45364 Eigenvalues --- 0.45716 0.46445 0.46669 0.46799 0.48816 Eigenvalues --- 0.48874 0.50888 0.51143 0.51620 0.52275 Eigenvalues --- 0.53096 0.54219 0.54632 0.55134 0.56084 Eigenvalues --- 0.59048 0.65715 1.22487 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 23 22 21 20 19 18 17 16 15 14 RFO step: Lambda=-4.18423243D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.40726733D-03 Quartic linear search produced a step of -0.41900. Iteration 1 RMS(Cart)= 0.00000905 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 3.37603 -0.00000 -0.00000 -0.00000 -0.00000 3.37603 R2 3.19191 -0.00000 -0.00000 0.00000 -0.00000 3.19191 R3 2.55270 0.00000 0.00000 0.00000 0.00000 2.55270 R4 2.59553 -0.00000 -0.00000 -0.00000 -0.00000 2.59553 R5 1.82745 0.00000 0.00000 0.00000 0.00000 1.82745 R6 2.67655 0.00000 -0.00000 0.00000 0.00000 2.67655 R7 2.57145 0.00000 -0.00000 0.00000 0.00000 2.57145 R8 2.49914 0.00000 0.00000 0.00000 0.00000 2.49914 R9 2.57350 0.00000 -0.00000 -0.00000 -0.00000 2.57350 R10 2.50387 -0.00000 -0.00000 -0.00000 -0.00000 2.50387 R11 2.55151 -0.00000 -0.00000 -0.00000 -0.00000 2.55151 R12 2.72707 -0.00000 0.00000 0.00000 0.00000 2.72707 R13 2.54026 0.00000 0.00000 -0.00000 -0.00000 2.54026 R14 2.53732 0.00000 -0.00000 0.00000 0.00000 2.53732 R15 2.20884 -0.00000 -0.00000 -0.00000 -0.00000 2.20884 R16 2.04358 0.00000 0.00000 0.00000 0.00000 2.04358 R17 2.04128 0.00000 0.00000 0.00000 0.00000 2.04128 R18 2.93078 -0.00000 -0.00000 -0.00000 -0.00000 2.93078 R19 2.05663 0.00000 0.00000 0.00000 0.00000 2.05663 R20 2.06504 0.00000 0.00000 0.00000 0.00000 2.06504 R21 2.94902 -0.00000 -0.00000 -0.00000 -0.00000 2.94902 R22 2.79111 0.00000 0.00000 0.00000 0.00000 2.79111 R23 2.63834 -0.00000 0.00000 -0.00000 -0.00000 2.63834 R24 2.63511 -0.00000 -0.00000 -0.00000 -0.00000 2.63511 R25 2.62339 0.00000 0.00000 -0.00000 0.00000 2.62339 R26 2.04695 0.00000 0.00000 -0.00000 0.00000 2.04695 R27 2.63846 -0.00000 0.00000 -0.00000 -0.00000 2.63846 R28 2.60831 0.00000 0.00000 -0.00000 -0.00000 2.60831 R29 2.05822 0.00000 0.00000 0.00000 0.00000 2.05822 R30 2.58768 0.00000 0.00000 0.00000 0.00000 2.58768 R31 2.60790 0.00000 -0.00000 0.00000 0.00000 2.60790 R32 2.05035 0.00000 0.00000 0.00000 0.00000 2.05035 R33 2.65145 0.00000 0.00000 0.00000 0.00000 2.65145 R34 2.04394 0.00000 -0.00000 0.00000 0.00000 2.04394 R35 2.76897 -0.00000 -0.00000 -0.00000 -0.00000 2.76897 R36 2.65091 0.00000 0.00000 0.00000 0.00000 2.65091 R37 2.65207 -0.00000 -0.00000 -0.00000 -0.00000 2.65207 R38 2.61657 0.00000 0.00000 0.00000 0.00000 2.61657 R39 2.05043 0.00000 0.00000 -0.00000 0.00000 2.05043 R40 2.65208 -0.00000 -0.00000 -0.00000 -0.00000 2.65208 R41 2.04911 0.00000 0.00000 0.00000 0.00000 2.04911 R42 2.65336 -0.00000 -0.00000 -0.00000 -0.00000 2.65336 R43 2.69216 0.00000 0.00000 0.00000 0.00000 2.69216 R44 2.61506 0.00000 0.00000 0.00000 0.00000 2.61506 R45 2.04961 0.00000 0.00000 0.00000 0.00000 2.04961 R46 2.04923 0.00000 0.00000 0.00000 0.00000 2.04923 A1 1.54884 0.00000 0.00000 0.00000 0.00000 1.54884 A2 1.89617 -0.00000 -0.00000 -0.00000 -0.00000 1.89617 A3 1.78269 0.00000 -0.00000 0.00000 0.00000 1.78269 A4 1.77505 -0.00000 0.00000 -0.00000 -0.00000 1.77505 A5 1.91581 0.00000 -0.00000 0.00000 -0.00000 1.91581 A6 2.10585 0.00000 0.00000 0.00000 0.00000 2.10585 A7 2.25380 -0.00000 -0.00000 -0.00000 -0.00000 2.25380 A8 1.95270 0.00000 -0.00000 0.00000 0.00000 1.95270 A9 2.02158 -0.00000 -0.00000 -0.00000 -0.00000 2.02158 A10 2.14702 -0.00000 0.00000 -0.00000 -0.00000 2.14702 A11 2.11453 0.00000 0.00000 0.00000 0.00000 2.11453 A12 1.92952 -0.00000 0.00000 -0.00000 -0.00000 1.92952 A13 2.21873 -0.00000 -0.00000 -0.00000 -0.00000 2.21873 A14 2.13493 0.00000 0.00000 0.00000 0.00000 2.13493 A15 1.94369 -0.00000 -0.00000 0.00000 -0.00000 1.94369 A16 1.88172 0.00000 0.00000 0.00000 0.00000 1.88173 A17 1.91143 0.00000 0.00000 -0.00000 -0.00000 1.91143 A18 1.92816 0.00000 0.00000 0.00000 0.00000 1.92817 A19 1.88669 0.00000 -0.00000 -0.00000 -0.00000 1.88669 A20 1.91213 -0.00000 0.00000 -0.00000 0.00000 1.91213 A21 1.81920 0.00000 0.00000 -0.00000 -0.00000 1.81920 A22 1.94306 -0.00000 -0.00000 -0.00000 -0.00000 1.94306 A23 1.95898 0.00000 0.00000 0.00000 0.00000 1.95898 A24 1.89904 -0.00000 -0.00000 0.00000 0.00000 1.89904 A25 1.93109 -0.00000 -0.00000 -0.00000 -0.00000 1.93109 A26 1.91027 0.00000 -0.00000 0.00000 -0.00000 1.91027 A27 2.08985 0.00000 0.00000 0.00000 0.00000 2.08985 A28 2.12190 -0.00000 -0.00000 -0.00000 -0.00000 2.12190 A29 2.06513 0.00000 0.00000 0.00000 0.00000 2.06513 A30 2.07752 -0.00000 -0.00000 0.00000 -0.00000 2.07752 A31 2.12488 0.00000 0.00000 0.00000 0.00000 2.12488 A32 2.07944 -0.00000 -0.00000 -0.00000 -0.00000 2.07944 A33 2.06659 -0.00000 -0.00000 -0.00000 -0.00000 2.06659 A34 2.08696 0.00000 0.00000 0.00000 0.00000 2.08696 A35 2.12901 -0.00000 -0.00000 -0.00000 -0.00000 2.12901 A36 2.06293 0.00000 0.00000 -0.00000 -0.00000 2.06293 A37 2.07013 0.00000 0.00000 0.00000 0.00000 2.07013 A38 2.14946 -0.00000 -0.00000 -0.00000 -0.00000 2.14946 A39 2.09969 -0.00000 -0.00000 0.00000 0.00000 2.09969 A40 2.05458 -0.00000 -0.00000 -0.00000 -0.00000 2.05458 A41 2.09677 0.00000 0.00000 0.00000 0.00000 2.09677 A42 2.13017 -0.00000 -0.00000 -0.00000 -0.00000 2.13017 A43 2.23315 0.00000 0.00000 0.00000 0.00000 2.23315 A44 2.04278 -0.00000 -0.00000 0.00000 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2.09199 -0.00000 0.00000 -0.00000 -0.00000 2.09199 A64 2.09355 -0.00000 0.00000 -0.00000 -0.00000 2.09355 A65 2.09395 0.00000 0.00000 0.00000 0.00000 2.09395 A66 2.09569 -0.00000 -0.00000 -0.00000 -0.00000 2.09569 A67 2.09027 0.00000 0.00000 0.00000 0.00000 2.09027 A68 2.09115 -0.00000 0.00000 -0.00000 -0.00000 2.09115 A69 2.10177 -0.00000 -0.00000 -0.00000 -0.00000 2.10177 A70 2.10736 -0.00000 -0.00000 0.00000 0.00000 2.10736 A71 2.07637 0.00000 0.00000 0.00000 0.00000 2.07637 A72 2.09945 -0.00000 -0.00000 -0.00000 -0.00000 2.09945 A73 3.14162 -0.00000 -0.00000 0.00000 0.00000 3.14162 A74 3.14176 -0.00000 -0.00000 -0.00000 -0.00000 3.14176 D1 -0.01463 0.00000 0.00000 0.00000 0.00000 -0.01463 D2 3.06954 0.00000 0.00000 -0.00000 0.00000 3.06954 D3 0.00537 -0.00000 -0.00000 0.00000 -0.00000 0.00537 D4 3.13754 -0.00000 -0.00000 0.00000 -0.00000 3.13754 D5 -2.98226 0.00000 0.00000 -0.00000 -0.00000 -2.98226 D6 -0.93788 0.00000 0.00000 -0.00000 -0.00000 -0.93788 D7 1.21037 0.00000 0.00000 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0.81858 D26 0.02003 -0.00000 -0.00000 -0.00000 -0.00000 0.02002 D27 -3.06631 -0.00000 -0.00000 0.00000 -0.00000 -3.06631 D28 -0.01622 -0.00000 -0.00000 0.00000 0.00000 -0.01622 D29 3.13137 0.00000 0.00000 -0.00000 0.00000 3.13137 D30 1.18762 -0.00000 -0.00000 0.00001 0.00001 1.18762 D31 -0.88702 -0.00000 -0.00000 0.00001 0.00001 -0.88701 D32 -2.98628 0.00000 -0.00000 0.00001 0.00001 -2.98627 D33 -3.00492 -0.00000 -0.00000 0.00001 0.00001 -3.00491 D34 1.20363 -0.00000 -0.00000 0.00001 0.00001 1.20364 D35 -0.89563 0.00000 -0.00000 0.00001 0.00001 -0.89562 D36 -0.91287 -0.00000 -0.00000 0.00001 0.00001 -0.91287 D37 -2.98751 0.00000 -0.00000 0.00001 0.00001 -2.98750 D38 1.19642 0.00000 -0.00000 0.00001 0.00001 1.19643 D39 -0.08391 0.00000 0.00000 -0.00000 0.00000 -0.08391 D40 -3.10298 0.00000 0.00000 -0.00000 0.00000 -3.10298 D41 1.91132 0.00000 0.00000 -0.00000 -0.00000 1.91132 D42 -1.10775 0.00000 0.00000 -0.00000 -0.00000 -1.10775 D43 -2.25978 -0.00000 0.00000 -0.00000 -0.00000 -2.25978 D44 1.00433 -0.00000 0.00000 -0.00000 -0.00000 1.00433 D45 0.20840 0.00000 -0.00000 0.00000 0.00000 0.20841 D46 -2.95869 0.00000 -0.00000 0.00000 0.00000 -2.95869 D47 -1.81566 0.00000 -0.00000 0.00000 0.00000 -1.81566 D48 1.30043 -0.00000 -0.00000 0.00000 0.00000 1.30043 D49 2.37499 0.00000 -0.00000 0.00000 0.00000 2.37499 D50 -0.79210 0.00000 -0.00000 0.00000 0.00000 -0.79210 D51 -3.04063 0.00000 0.00000 0.00000 0.00000 -3.04063 D52 0.04462 0.00000 -0.00000 0.00000 0.00000 0.04462 D53 -0.01759 -0.00000 -0.00000 0.00000 0.00000 -0.01759 D54 3.06766 -0.00000 -0.00000 0.00000 0.00000 3.06766 D55 -0.01071 0.00000 0.00000 0.00000 0.00000 -0.01071 D56 3.06894 0.00000 0.00000 -0.00000 -0.00000 3.06894 D57 -3.03146 0.00000 0.00000 0.00000 0.00000 -3.03146 D58 0.04819 0.00000 0.00000 -0.00000 -0.00000 0.04819 D59 -3.13975 -0.00000 -0.00000 -0.00000 -0.00000 -3.13975 D60 -0.03631 0.00000 -0.00000 0.00000 0.00000 -0.03631 D61 0.05671 -0.00000 0.00000 -0.00000 -0.00000 0.05671 D62 -3.12304 0.00000 0.00000 -0.00000 -0.00000 -3.12304 D63 -3.12008 0.00000 0.00000 -0.00000 0.00000 -3.12008 D64 0.05955 0.00000 0.00000 -0.00000 0.00000 0.05955 D65 0.06010 -0.00000 0.00000 -0.00000 -0.00000 0.06010 D66 -3.04346 -0.00000 0.00000 -0.00000 -0.00000 -3.04346 D67 -0.02939 0.00000 0.00000 -0.00000 0.00000 -0.02939 D68 3.07232 0.00000 0.00000 0.00000 0.00000 3.07232 D69 3.05382 -0.00000 -0.00000 -0.00000 -0.00000 3.05382 D70 -0.02437 -0.00000 -0.00000 0.00000 0.00000 -0.02437 D71 0.03405 0.00000 0.00000 -0.00000 0.00000 0.03405 D72 3.11323 -0.00000 0.00000 -0.00000 -0.00000 3.11323 D73 -3.08248 0.00000 0.00000 0.00000 0.00000 -3.08248 D74 -0.00331 0.00000 0.00000 -0.00000 0.00000 -0.00330 D75 0.00485 0.00000 0.00000 -0.00000 0.00000 0.00485 D76 3.14011 0.00000 0.00000 0.00000 0.00000 3.14011 D77 -3.12643 0.00000 0.00000 -0.00000 -0.00000 -3.12643 D78 0.00883 -0.00000 -0.00000 -0.00000 -0.00000 0.00883 D79 -3.08525 -0.00000 0.00000 -0.00001 -0.00001 -3.08526 D80 0.05337 -0.00000 0.00000 -0.00001 -0.00001 0.05336 D81 0.06300 0.00000 0.00000 -0.00001 -0.00001 0.06299 D82 -3.08157 0.00000 0.00000 -0.00001 -0.00001 -3.08158 D83 3.14027 0.00000 0.00000 -0.00000 0.00000 3.14027 D84 0.00436 0.00000 0.00000 -0.00000 -0.00000 0.00436 D85 0.00164 -0.00000 -0.00000 -0.00000 -0.00000 0.00164 D86 -3.13427 -0.00000 0.00000 -0.00000 -0.00000 -3.13427 D87 -3.14043 -0.00000 -0.00000 0.00000 -0.00000 -3.14043 D88 0.00154 -0.00000 -0.00000 -0.00000 -0.00000 0.00154 D89 -0.00174 0.00000 -0.00000 0.00000 0.00000 -0.00174 D90 3.14023 0.00000 -0.00000 0.00000 0.00000 3.14023 D91 -0.00064 0.00000 0.00000 0.00000 0.00000 -0.00064 D92 -3.14017 0.00000 0.00000 -0.00000 -0.00000 -3.14017 D93 3.13538 0.00000 -0.00000 0.00000 0.00000 3.13538 D94 -0.00415 0.00000 -0.00000 0.00000 0.00000 -0.00415 D95 -0.00030 0.00000 -0.00000 0.00000 0.00000 -0.00030 D96 -3.14048 0.00000 -0.00000 -0.00000 -0.00000 -3.14048 D97 3.13924 0.00000 -0.00000 0.00000 0.00000 3.13924 D98 -0.00094 0.00000 -0.00000 0.00000 0.00000 -0.00094 D99 0.00020 -0.00000 -0.00000 -0.00000 -0.00000 0.00020 D100 -3.14138 -0.00000 -0.00000 0.00000 0.00000 -3.14138 D101 3.14039 -0.00000 -0.00000 0.00000 0.00000 3.14039 D102 -0.00120 -0.00000 -0.00000 0.00000 0.00000 -0.00120 D103 0.00082 0.00000 0.00000 -0.00000 -0.00000 0.00082 D104 -3.14115 0.00000 0.00000 -0.00000 0.00000 -3.14115 D105 -3.14078 0.00000 0.00000 -0.00000 -0.00000 -3.14078 D106 0.00044 0.00000 0.00000 -0.00000 -0.00000 0.00044 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000041 0.000006 NO RMS Displacement 0.000009 0.000004 NO Predicted change in Energy=-2.641532D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.175729 5.357353 7.775170 2 9 0 0.039446 7.367808 1.070416 3 9 0 2.829073 10.167608 4.825045 4 8 0 2.569176 5.935558 5.052243 5 1 0 1.619626 5.752487 5.047906 6 7 0 4.946165 6.168456 1.651963 7 7 0 4.798966 8.214952 2.636071 8 7 0 4.641365 7.222431 3.555126 9 7 0 1.772988 7.738328 8.786676 10 7 0 0.083085 9.097208 16.079740 11 6 0 4.981702 7.522458 1.521322 12 6 0 4.720379 6.019767 2.946524 13 6 0 4.279577 7.531769 4.917464 14 6 0 2.759974 7.335097 5.157082 15 6 0 1.972626 8.099972 4.047858 16 6 0 1.291085 7.382825 3.062748 17 6 0 0.697460 8.074077 2.015376 18 6 0 0.724758 9.467966 1.939633 19 6 0 1.427046 10.159974 2.905569 20 6 0 2.046135 9.487029 3.924870 21 6 0 2.370491 7.854595 6.483709 22 6 0 2.086490 7.135463 7.626820 23 6 0 1.806264 5.512966 9.415990 24 6 0 1.626285 6.854227 9.786510 25 6 0 1.295651 7.315248 11.137502 26 6 0 1.202309 6.420534 12.213896 27 6 0 0.890367 6.872898 13.484825 28 6 0 0.665297 8.241044 13.701873 29 6 0 0.757367 9.145096 12.631496 30 6 0 1.069911 8.681470 11.365653 31 6 0 0.345398 8.711317 15.008044 32 1 0 5.156798 8.018881 0.576670 33 1 0 4.611058 5.090781 3.486764 34 1 0 1.257292 6.300157 3.066545 35 1 0 0.163401 9.958202 1.145387 36 1 0 2.317582 8.932547 6.595266 37 1 0 1.725698 4.634343 10.041608 38 1 0 1.378751 5.360162 12.066261 39 1 0 0.821037 6.176289 14.312910 40 1 0 0.583182 10.201989 12.801797 41 1 0 1.143641 9.372195 10.532949 42 1 0 4.565174 8.563837 5.111667 43 1 0 4.819199 6.868634 5.598059 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.318426 0.000000 3 F 5.680550 5.451434 0.000000 4 O 2.811308 4.930093 4.246105 0.000000 5 H 2.811289 4.574566 4.583199 0.967047 0.000000 6 N 6.769554 5.084539 5.526639 4.155264 4.771931 7 N 6.438756 5.081531 3.533405 4.000686 4.689231 8 N 5.231314 5.231880 3.683905 2.862057 3.676960 9 N 2.618089 7.917267 4.765631 4.222545 4.236211 10 N 9.345136 15.108690 11.634190 11.738073 11.629680 11 C 7.188309 4.965191 4.748180 4.561353 5.183932 12 C 5.498168 5.219974 4.930564 3.011447 3.755251 13 C 4.161820 5.727597 3.010008 2.343400 3.202842 14 C 3.332746 4.909499 2.852743 1.416370 1.953706 15 C 4.632069 3.624694 2.369101 2.459542 2.575925 16 C 5.205003 2.352915 3.636772 2.772397 2.589748 17 C 6.537667 1.350832 4.101327 4.159224 3.928919 18 C 7.283951 2.373996 3.639126 5.056493 4.926148 19 C 6.880313 3.617929 2.376999 4.874254 4.904348 20 C 5.647639 4.082377 1.373497 3.762643 3.922999 21 C 2.818159 5.913921 2.882966 2.402347 2.654088 22 C 1.786519 6.872467 4.194672 2.881181 2.963339 23 C 1.689086 8.729873 6.617296 4.450046 4.378625 24 C 2.566712 8.874239 6.086158 4.913887 4.865001 25 C 3.989132 10.145296 7.094678 6.368343 6.295265 26 C 4.666926 11.243964 8.442870 7.307038 7.209151 27 C 6.045593 12.453375 9.466017 8.649014 8.542174 28 C 6.761871 12.677063 9.337647 9.151837 9.055098 29 C 6.320020 11.718904 8.141141 8.427862 8.352491 30 C 5.016390 10.429740 6.934177 7.046061 6.985346 31 C 8.180077 14.005574 10.582198 10.572039 10.468175 32 H 8.233401 5.182178 5.299435 5.573757 6.135151 33 H 4.938857 5.650065 5.544424 2.708072 3.438559 34 H 4.889126 2.570517 4.529899 2.407689 2.087348 35 H 8.316928 2.594442 4.548575 6.101880 5.919314 36 H 3.767534 6.177563 2.218261 3.380261 3.604753 37 H 2.421159 9.528775 7.684203 5.224785 5.118452 38 H 4.364475 11.257574 8.811934 7.137551 7.033437 39 H 6.726655 13.318943 10.487250 9.427295 9.309009 40 H 7.160565 12.081123 8.286965 9.066543 8.999728 41 H 4.978907 9.735314 6.004459 6.624256 6.588971 42 H 4.804710 6.184206 2.380815 3.300816 4.072346 43 H 3.743223 6.602633 3.929552 2.496228 3.433034 6 7 8 9 10 6 N 0.000000 7 N 2.275583 0.000000 8 N 2.196769 1.361836 0.000000 9 N 7.964778 6.871220 5.988560 0.000000 10 N 15.504447 14.274108 13.459519 7.608620 0.000000 11 C 1.360754 1.324993 2.083796 7.945302 15.440979 12 C 1.322488 2.218422 1.350201 6.763723 14.263818 13 C 3.600896 2.437469 1.443102 4.614809 12.027367 14 C 4.292592 3.359633 2.473578 3.782947 11.383111 15 C 4.279369 3.161418 2.852197 4.756789 12.220108 16 C 4.101782 3.630388 3.390064 5.755169 13.184857 17 C 4.670649 4.150598 4.318624 6.864400 14.114906 18 C 5.365613 4.319056 4.795003 7.139498 14.159514 19 C 5.466987 3.901998 4.402604 6.369573 13.285122 20 C 4.958751 3.295036 3.464149 5.173947 12.318538 21 C 5.729130 4.564172 3.759401 2.382055 9.942843 22 C 6.694159 5.781903 4.807665 1.344246 8.905837 23 C 8.400521 7.888237 6.731255 2.312873 7.760264 24 C 8.812646 7.940167 6.932274 1.342692 6.856907 25 C 10.228237 9.238886 8.288235 2.435822 5.391791 26 C 11.208677 10.387041 9.351174 3.715924 4.833424 27 C 12.528461 11.609208 10.620314 4.858043 3.511814 28 C 12.954604 11.812700 10.945463 5.063483 2.593499 29 C 12.122563 10.821655 10.057960 4.218189 3.513878 30 C 10.756224 9.504162 8.711395 2.834599 4.834178 31 C 14.353331 13.158510 12.322396 6.456790 1.168867 32 H 2.150510 2.099433 3.125892 8.884429 16.347798 33 H 2.154107 3.243368 2.132962 6.569111 13.969146 34 H 3.952995 4.049098 3.541362 5.920657 13.362092 35 H 6.123204 5.171994 5.774378 8.118369 14.959367 36 H 6.243869 4.727308 4.191290 2.554412 9.745529 37 H 9.116526 8.781100 7.567943 3.348405 7.685986 38 H 11.037997 10.429582 9.303339 4.070230 5.634915 39 H 13.316017 12.503145 11.463822 5.821119 3.492567 40 H 12.634232 11.183164 10.528416 4.858648 3.495075 41 H 10.178165 8.778456 8.096022 2.472866 5.653962 42 H 4.225228 2.510967 2.056209 4.688652 11.860532 43 H 4.009743 3.253668 2.080955 4.494781 11.715927 11 12 13 14 15 11 C 0.000000 12 C 2.087480 0.000000 13 C 3.467974 2.522907 0.000000 14 C 4.264966 3.234169 1.550900 0.000000 15 C 3.971328 3.618057 2.530038 1.560555 0.000000 16 C 4.002018 3.692085 3.520403 2.558545 1.396151 17 C 4.347770 4.612061 4.641958 3.830192 2.399521 18 C 4.699102 5.372978 5.025244 4.363853 2.805921 19 C 4.637694 5.290466 4.369452 3.850446 2.417868 20 C 4.272486 4.486719 3.129944 2.580451 1.394438 21 C 5.617297 4.626040 2.490371 1.476994 2.480298 22 C 6.768244 5.485191 3.508176 2.567691 3.708398 23 C 8.743412 7.113571 5.516301 4.729483 5.961302 24 C 8.945317 7.553486 5.586290 4.790416 5.882513 25 C 10.300526 8.972132 6.902143 6.157114 7.164994 26 C 11.394262 9.920767 7.996396 7.284323 8.372460 27 C 12.660425 11.245115 9.236911 8.547534 9.577752 28 C 12.942703 11.707062 9.525331 8.844312 9.743153 29 C 11.996413 10.921164 8.632211 7.946910 8.732009 30 C 10.656279 9.554701 7.294033 6.573841 7.396159 31 C 14.310849 13.109736 10.894444 10.235507 11.097176 32 H 1.081416 3.130994 4.455253 5.214643 4.711122 33 H 3.148555 1.080197 2.848720 3.354613 4.041211 34 H 4.213426 3.476491 3.751929 2.774797 2.171177 35 H 5.412041 6.286606 6.087614 5.451291 3.892383 36 H 5.901762 5.250814 2.937112 2.194523 2.702123 37 H 9.567552 7.824814 6.416715 5.676476 6.927958 38 H 11.351322 9.735047 8.014734 7.317437 8.494353 39 H 13.518433 12.017657 10.103130 9.430349 10.507046 40 H 12.400645 11.477534 9.108025 8.449802 9.109363 41 H 9.968032 9.032479 6.689913 5.971787 6.660494 42 H 3.761455 3.344283 1.088322 2.184173 2.840452 43 H 4.132031 2.785854 1.092772 2.156956 3.467319 16 17 18 19 20 16 C 0.000000 17 C 1.388239 0.000000 18 C 2.435144 1.396212 0.000000 19 C 2.784914 2.382374 1.380259 0.000000 20 C 2.396045 2.731579 2.384862 1.369342 0.000000 21 C 3.618101 4.776317 5.095098 4.359810 3.052491 22 C 4.639462 5.856509 6.295949 5.645594 4.385878 23 C 6.642700 7.909350 8.526875 8.007750 6.782559 24 C 6.752833 7.920938 8.319727 7.636425 6.439467 25 C 8.075038 9.173158 9.463662 8.710594 7.569803 26 C 9.202033 10.344027 10.727320 10.033886 8.878254 27 C 10.442236 11.533789 11.834410 11.091146 9.978086 28 C 10.692013 11.687734 11.826207 10.991939 9.952335 29 C 9.744300 10.670176 10.696786 9.801637 8.808131 30 C 8.406761 9.377384 9.465071 8.595727 7.547661 31 C 12.056091 13.013049 13.095794 12.236767 11.239706 32 H 4.639923 4.686002 4.858034 4.890715 4.800221 33 H 4.056535 5.136273 6.054478 6.014353 5.108598 34 H 1.083201 2.136623 3.404194 3.866899 3.393397 35 H 3.403015 2.142901 1.089164 2.176178 3.390017 36 H 3.991744 4.933270 4.949614 3.989172 2.740830 37 H 7.513157 8.792578 9.487243 9.030218 7.814456 38 H 9.228331 10.433109 10.947618 10.342088 9.151976 39 H 11.324434 12.443721 12.803999 12.098116 10.971473 40 H 10.163557 10.994906 10.887858 9.932230 9.025034 41 H 7.731962 8.627470 8.604052 7.673189 6.670411 42 H 4.038876 4.978564 5.062415 4.154800 2.933655 43 H 4.374904 5.592624 6.074953 5.439588 4.164786 21 22 23 24 25 21 C 0.000000 22 C 1.380040 0.000000 23 C 3.794713 2.431492 0.000000 24 C 3.530308 2.226015 1.403090 0.000000 25 C 4.806659 3.603143 2.544121 1.465278 0.000000 26 C 6.021315 4.725904 3.002786 2.502009 1.402801 27 C 7.222888 5.984636 4.386765 3.770869 2.422778 28 C 7.426905 6.336274 5.207016 4.263429 2.798293 29 C 6.485587 5.554455 4.963067 3.754603 2.422831 30 C 5.119435 4.171623 3.792469 2.478318 1.403415 31 C 8.803367 7.745785 6.605653 5.688047 4.222924 32 H 6.533269 7.740273 9.779532 9.931872 11.266531 33 H 4.651934 5.262531 6.572733 7.190647 8.629830 34 H 3.915673 4.709715 6.421564 6.752857 8.134632 35 H 6.147690 7.326329 9.532156 9.297510 10.397575 36 H 1.085001 2.084951 4.462227 3.870574 4.928682 37 H 4.841944 3.495279 1.081604 2.236704 2.927999 38 H 6.194403 4.833345 2.688876 2.736927 2.166070 39 H 8.155606 6.872058 5.038898 4.647184 3.406714 40 H 6.973018 6.200315 5.911562 4.624666 3.407457 41 H 4.494955 3.786492 4.071894 2.670258 2.149331 42 H 2.683683 3.809215 5.953704 5.780483 6.968460 43 H 2.784361 3.413909 5.048981 5.266691 6.580295 26 27 28 29 30 26 C 0.000000 27 C 1.384630 0.000000 28 C 2.411786 1.403420 0.000000 29 C 2.792060 2.430790 1.404099 0.000000 30 C 2.418446 2.791784 2.411558 1.383832 0.000000 31 C 3.713387 2.448871 1.424632 2.450687 3.713869 32 H 12.394262 13.643172 13.874216 12.881854 11.556116 33 H 9.463120 10.815761 11.394807 10.719819 9.354660 34 H 9.148309 10.440461 10.827174 9.991591 8.636027 35 H 11.666462 12.740067 12.683291 11.530162 10.339519 36 H 6.254842 7.331106 7.328853 6.238230 4.937237 37 H 2.860638 4.191020 5.246931 5.290754 4.308410 38 H 1.085042 2.130543 3.388764 3.877026 3.408419 39 H 2.147296 1.084341 2.158896 3.412480 3.876105 40 H 3.876642 3.412292 2.159209 1.084604 2.147415 41 H 3.397253 3.876107 3.398587 2.145852 1.084404 42 H 8.145199 9.299099 9.439538 8.448969 7.165406 43 H 7.553277 8.811175 9.209246 8.435045 7.113978 31 32 33 34 35 31 C 0.000000 32 H 15.228053 0.000000 33 H 12.807967 4.164163 0.000000 34 H 12.216573 4.935547 3.589836 0.000000 35 H 13.919811 5.386874 6.996820 4.274194 0.000000 36 H 8.643685 6.717100 5.448118 4.528307 5.949256 37 H 6.572095 10.621327 7.176323 7.186504 10.484607 38 H 4.577351 12.383582 9.172139 9.049488 11.911529 39 H 2.671294 14.521647 11.521632 11.255505 13.715648 40 H 2.673233 13.233958 11.363013 10.509703 11.666514 41 H 4.593521 10.819629 8.944395 8.074498 9.456775 42 H 10.759486 4.605778 3.834649 4.499872 6.086973 43 H 10.581030 5.162498 2.767969 4.406690 7.144800 36 37 38 39 40 36 H 0.000000 37 H 5.540953 0.000000 38 H 6.601145 2.178625 0.000000 39 H 8.330584 4.630338 2.454494 0.000000 40 H 6.568155 6.318439 4.961575 4.306541 0.000000 41 H 4.132405 4.798693 4.301480 4.960443 2.479989 42 H 2.718213 6.914323 8.293563 10.216742 8.813507 43 H 3.392971 5.857212 7.479960 9.613182 8.997163 41 42 43 41 H 0.000000 42 H 6.461472 0.000000 43 H 6.643093 1.781802 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): 0.3450182 0.0570254 0.0542938 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2809.4504548789 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-17377.chk" B after Tr= 0.000017 -0.000009 0.000005 Rot= 1.000000 0.000000 -0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37002432. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 372. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 3317 240. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 640. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 2015 746. Error on total polarization charges = 0.00971 SCF Done: E(RM06L) = -1754.61736568 A.U. after 4 cycles NFock= 4 Conv=0.66D-08 -V/T= 2.0065 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000001397 0.000000179 0.000000597 2 9 0.000002020 0.000000021 -0.000000709 3 9 0.000002110 -0.000000732 -0.000000226 4 8 -0.000000122 -0.000000658 0.000000427 5 1 -0.000000401 -0.000000055 0.000000095 6 7 0.000001100 -0.000002448 0.000001247 7 7 0.000001398 -0.000002185 0.000000768 8 7 0.000001481 -0.000001967 0.000001022 9 7 -0.000000560 0.000000525 0.000000015 10 7 -0.000002520 0.000002863 -0.000001060 11 6 0.000002231 -0.000002648 0.000001086 12 6 0.000000361 -0.000002141 0.000001200 13 6 0.000000651 -0.000001577 0.000000836 14 6 0.000000488 -0.000000584 0.000000117 15 6 0.000001372 -0.000000634 0.000000038 16 6 0.000001219 -0.000000325 -0.000000352 17 6 0.000002020 -0.000000091 -0.000000628 18 6 0.000002762 -0.000000410 -0.000000913 19 6 0.000002755 0.000000013 -0.000000846 20 6 0.000002299 -0.000000481 -0.000000376 21 6 0.000000283 -0.000000249 0.000000136 22 6 -0.000000592 0.000000073 0.000000063 23 6 -0.000002176 0.000000717 0.000000098 24 6 -0.000001351 0.000000831 -0.000000066 25 6 -0.000001667 0.000001250 -0.000000340 26 6 -0.000002530 0.000001576 -0.000000138 27 6 -0.000002760 0.000001914 -0.000000384 28 6 -0.000002113 0.000002093 -0.000000691 29 6 -0.000001234 0.000001843 -0.000000823 30 6 -0.000001048 0.000001386 -0.000000609 31 6 -0.000002336 0.000002544 -0.000000822 32 1 0.000002523 -0.000002814 0.000001005 33 1 -0.000000102 -0.000001976 0.000001369 34 1 0.000000701 -0.000000277 -0.000000086 35 1 0.000003369 0.000000007 -0.000001180 36 1 0.000000838 -0.000000093 -0.000000190 37 1 -0.000002719 0.000000916 0.000000353 38 1 -0.000003061 0.000001424 0.000000153 39 1 -0.000003442 0.000002126 -0.000000198 40 1 -0.000000746 0.000001994 -0.000001068 41 1 -0.000000363 0.000001251 -0.000000700 42 1 0.000001168 -0.000001577 0.000000554 43 1 0.000000089 -0.000001621 0.000001223 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003442 RMS 0.000001415 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000258 RMS 0.000000054 Search for a local minimum. Step number 24 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 24 DE= 6.37D-12 DEPred=-2.64D-11 R=-2.41D-01 Trust test=-2.41D-01 RLast= 3.81D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 1 1 1 0 1 ITU= 0 -1 1 0 Eigenvalues --- 0.00239 0.00563 0.00705 0.00954 0.01138 Eigenvalues --- 0.01241 0.01521 0.01582 0.01673 0.01797 Eigenvalues --- 0.01806 0.01828 0.01974 0.02041 0.02047 Eigenvalues --- 0.02062 0.02120 0.02127 0.02138 0.02170 Eigenvalues --- 0.02172 0.02192 0.02206 0.02212 0.02244 Eigenvalues --- 0.02271 0.02283 0.02383 0.02433 0.02453 Eigenvalues --- 0.02464 0.02558 0.03588 0.04596 0.05261 Eigenvalues --- 0.05522 0.05874 0.06592 0.07062 0.07525 Eigenvalues --- 0.08493 0.08559 0.09218 0.12667 0.13359 Eigenvalues --- 0.15215 0.15505 0.15858 0.15982 0.16001 Eigenvalues --- 0.16004 0.16005 0.16032 0.16046 0.16146 Eigenvalues --- 0.16442 0.17473 0.20355 0.21618 0.22126 Eigenvalues --- 0.22919 0.23101 0.23385 0.23648 0.23922 Eigenvalues --- 0.24042 0.24224 0.24621 0.24954 0.24987 Eigenvalues --- 0.25031 0.25119 0.25832 0.26088 0.26265 Eigenvalues --- 0.26602 0.30705 0.32181 0.34000 0.34129 Eigenvalues --- 0.34272 0.34648 0.34854 0.35030 0.35097 Eigenvalues --- 0.35144 0.35187 0.35281 0.35477 0.35654 Eigenvalues --- 0.35852 0.36332 0.36957 0.37674 0.39654 Eigenvalues --- 0.40399 0.41418 0.41613 0.41817 0.42309 Eigenvalues --- 0.43364 0.43904 0.44432 0.45097 0.45367 Eigenvalues --- 0.45725 0.46452 0.46668 0.46781 0.48875 Eigenvalues --- 0.48901 0.50903 0.51169 0.51531 0.52191 Eigenvalues --- 0.53090 0.54201 0.54651 0.55091 0.56088 Eigenvalues --- 0.59034 0.65709 1.22488 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 24 23 22 21 20 19 18 17 16 15 RFO step: Lambda=-4.86753198D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.38876093D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001684 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 3.37603 -0.00000 0.00000 -0.00000 -0.00000 3.37603 R2 3.19191 -0.00000 0.00000 -0.00000 -0.00000 3.19191 R3 2.55270 -0.00000 0.00000 0.00000 0.00000 2.55270 R4 2.59553 0.00000 0.00000 0.00000 0.00000 2.59553 R5 1.82745 0.00000 0.00000 0.00000 0.00000 1.82745 R6 2.67655 0.00000 0.00000 0.00000 0.00000 2.67655 R7 2.57145 -0.00000 0.00000 -0.00000 -0.00000 2.57145 R8 2.49914 0.00000 0.00000 0.00000 0.00000 2.49914 R9 2.57350 -0.00000 0.00000 0.00000 0.00000 2.57350 R10 2.50387 0.00000 0.00000 0.00000 0.00000 2.50387 R11 2.55151 0.00000 0.00000 0.00000 0.00000 2.55151 R12 2.72707 0.00000 0.00000 -0.00000 -0.00000 2.72707 R13 2.54026 0.00000 0.00000 0.00000 0.00000 2.54026 R14 2.53732 -0.00000 0.00000 -0.00000 -0.00000 2.53732 R15 2.20884 -0.00000 0.00000 -0.00000 -0.00000 2.20884 R16 2.04358 -0.00000 0.00000 -0.00000 -0.00000 2.04358 R17 2.04128 0.00000 0.00000 -0.00000 -0.00000 2.04128 R18 2.93078 -0.00000 0.00000 -0.00000 -0.00000 2.93078 R19 2.05663 0.00000 0.00000 0.00000 0.00000 2.05663 R20 2.06504 0.00000 0.00000 0.00000 0.00000 2.06504 R21 2.94902 -0.00000 0.00000 -0.00000 -0.00000 2.94902 R22 2.79111 0.00000 0.00000 0.00000 0.00000 2.79112 R23 2.63834 0.00000 0.00000 0.00000 0.00000 2.63834 R24 2.63511 0.00000 0.00000 0.00000 0.00000 2.63511 R25 2.62339 0.00000 0.00000 -0.00000 -0.00000 2.62339 R26 2.04695 0.00000 0.00000 0.00000 0.00000 2.04695 R27 2.63846 -0.00000 0.00000 -0.00000 -0.00000 2.63846 R28 2.60831 0.00000 0.00000 0.00000 0.00000 2.60831 R29 2.05822 0.00000 0.00000 0.00000 0.00000 2.05822 R30 2.58768 0.00000 0.00000 0.00000 0.00000 2.58768 R31 2.60790 0.00000 0.00000 -0.00000 -0.00000 2.60790 R32 2.05035 0.00000 0.00000 0.00000 0.00000 2.05035 R33 2.65145 -0.00000 0.00000 -0.00000 -0.00000 2.65145 R34 2.04394 -0.00000 0.00000 -0.00000 -0.00000 2.04393 R35 2.76897 -0.00000 0.00000 -0.00000 -0.00000 2.76897 R36 2.65091 -0.00000 0.00000 -0.00000 -0.00000 2.65091 R37 2.65207 -0.00000 0.00000 -0.00000 -0.00000 2.65207 R38 2.61657 -0.00000 0.00000 -0.00000 -0.00000 2.61657 R39 2.05043 -0.00000 0.00000 0.00000 0.00000 2.05043 R40 2.65208 0.00000 0.00000 0.00000 0.00000 2.65208 R41 2.04911 0.00000 0.00000 0.00000 0.00000 2.04911 R42 2.65336 0.00000 0.00000 0.00000 0.00000 2.65336 R43 2.69216 0.00000 0.00000 0.00000 0.00000 2.69216 R44 2.61506 -0.00000 0.00000 -0.00000 -0.00000 2.61506 R45 2.04961 0.00000 0.00000 0.00000 0.00000 2.04961 R46 2.04923 -0.00000 0.00000 0.00000 0.00000 2.04923 A1 1.54884 -0.00000 0.00000 -0.00000 -0.00000 1.54884 A2 1.89617 -0.00000 0.00000 0.00000 0.00000 1.89617 A3 1.78269 -0.00000 0.00000 -0.00000 -0.00000 1.78269 A4 1.77505 -0.00000 0.00000 -0.00000 -0.00000 1.77505 A5 1.91581 0.00000 0.00000 -0.00000 -0.00000 1.91581 A6 2.10585 0.00000 0.00000 -0.00000 -0.00000 2.10585 A7 2.25380 -0.00000 0.00000 -0.00000 -0.00000 2.25380 A8 1.95270 -0.00000 0.00000 -0.00000 -0.00000 1.95270 A9 2.02158 0.00000 0.00000 0.00000 0.00000 2.02158 A10 2.14702 -0.00000 0.00000 0.00000 0.00000 2.14702 A11 2.11453 -0.00000 0.00000 -0.00000 -0.00000 2.11453 A12 1.92952 0.00000 0.00000 0.00000 0.00000 1.92952 A13 2.21873 -0.00000 0.00000 -0.00000 -0.00000 2.21873 A14 2.13493 0.00000 0.00000 -0.00000 -0.00000 2.13493 A15 1.94369 -0.00000 0.00000 -0.00000 -0.00000 1.94369 A16 1.88173 0.00000 0.00000 -0.00000 -0.00000 1.88172 A17 1.91143 0.00000 0.00000 0.00000 0.00000 1.91143 A18 1.92817 0.00000 0.00000 -0.00000 -0.00000 1.92816 A19 1.88669 0.00000 0.00000 0.00000 0.00000 1.88669 A20 1.91213 -0.00000 0.00000 0.00000 0.00000 1.91213 A21 1.81920 0.00000 0.00000 0.00000 0.00000 1.81920 A22 1.94306 0.00000 0.00000 0.00000 0.00000 1.94306 A23 1.95898 -0.00000 0.00000 0.00000 0.00000 1.95898 A24 1.89904 -0.00000 0.00000 -0.00000 -0.00000 1.89903 A25 1.93109 0.00000 0.00000 -0.00000 -0.00000 1.93109 A26 1.91027 0.00000 0.00000 0.00000 0.00000 1.91027 A27 2.08985 0.00000 0.00000 0.00000 0.00000 2.08985 A28 2.12190 -0.00000 0.00000 -0.00000 -0.00000 2.12190 A29 2.06513 -0.00000 0.00000 -0.00000 -0.00000 2.06513 A30 2.07752 -0.00000 0.00000 -0.00000 -0.00000 2.07752 A31 2.12488 0.00000 0.00000 0.00000 0.00000 2.12488 A32 2.07944 0.00000 0.00000 0.00000 0.00000 2.07944 A33 2.06659 -0.00000 0.00000 -0.00000 -0.00000 2.06659 A34 2.08696 -0.00000 0.00000 -0.00000 -0.00000 2.08696 A35 2.12901 0.00000 0.00000 0.00000 0.00000 2.12901 A36 2.06293 0.00000 0.00000 0.00000 0.00000 2.06293 A37 2.07013 -0.00000 0.00000 -0.00000 -0.00000 2.07013 A38 2.14946 -0.00000 0.00000 -0.00000 -0.00000 2.14946 A39 2.09969 -0.00000 0.00000 -0.00000 -0.00000 2.09969 A40 2.05458 0.00000 0.00000 -0.00000 -0.00000 2.05458 A41 2.09677 -0.00000 0.00000 -0.00000 -0.00000 2.09677 A42 2.13017 0.00000 0.00000 0.00000 0.00000 2.13017 A43 2.23315 -0.00000 0.00000 -0.00000 -0.00000 2.23315 A44 2.04278 0.00000 0.00000 -0.00000 -0.00000 2.04278 A45 2.00701 0.00000 0.00000 0.00000 0.00000 2.00701 A46 1.96749 0.00000 0.00000 0.00000 0.00000 1.96749 A47 2.18602 -0.00000 0.00000 -0.00000 -0.00000 2.18602 A48 2.12821 0.00000 0.00000 -0.00000 -0.00000 2.12821 A49 1.95267 0.00000 0.00000 0.00000 0.00000 1.95267 A50 2.09826 -0.00000 0.00000 0.00000 0.00000 2.09826 A51 2.23222 -0.00000 0.00000 -0.00000 -0.00000 2.23221 A52 2.00290 0.00000 0.00000 0.00000 0.00000 2.00290 A53 2.09908 -0.00000 0.00000 0.00000 0.00000 2.09908 A54 2.18119 0.00000 0.00000 -0.00000 -0.00000 2.18119 A55 2.11977 -0.00000 0.00000 -0.00000 -0.00000 2.11977 A56 2.08573 0.00000 0.00000 0.00000 0.00000 2.08573 A57 2.07768 -0.00000 0.00000 0.00000 0.00000 2.07768 A58 2.10706 0.00000 0.00000 -0.00000 -0.00000 2.10706 A59 2.10375 -0.00000 0.00000 -0.00000 -0.00000 2.10375 A60 2.07237 -0.00000 0.00000 0.00000 0.00000 2.07237 A61 2.09045 -0.00000 0.00000 -0.00000 -0.00000 2.09045 A62 2.10074 0.00000 0.00000 0.00000 0.00000 2.10074 A63 2.09199 -0.00000 0.00000 -0.00000 -0.00000 2.09199 A64 2.09355 -0.00000 0.00000 0.00000 0.00000 2.09355 A65 2.09395 0.00000 0.00000 -0.00000 -0.00000 2.09395 A66 2.09569 0.00000 0.00000 0.00000 0.00000 2.09569 A67 2.09027 -0.00000 0.00000 -0.00000 -0.00000 2.09027 A68 2.09115 0.00000 0.00000 0.00000 0.00000 2.09115 A69 2.10177 0.00000 0.00000 0.00000 0.00000 2.10177 A70 2.10736 0.00000 0.00000 -0.00000 -0.00000 2.10736 A71 2.07637 0.00000 0.00000 0.00000 0.00000 2.07637 A72 2.09945 -0.00000 0.00000 -0.00000 -0.00000 2.09945 A73 3.14162 0.00000 0.00000 -0.00000 -0.00000 3.14162 A74 3.14176 -0.00000 0.00000 -0.00000 -0.00000 3.14176 D1 -0.01463 0.00000 0.00000 0.00000 0.00000 -0.01463 D2 3.06954 0.00000 0.00000 0.00000 0.00000 3.06954 D3 0.00537 -0.00000 0.00000 -0.00000 -0.00000 0.00536 D4 3.13754 -0.00000 0.00000 -0.00000 -0.00000 3.13754 D5 -2.98226 0.00000 0.00000 0.00000 0.00000 -2.98226 D6 -0.93788 0.00000 0.00000 0.00000 0.00000 -0.93788 D7 1.21036 0.00000 0.00000 0.00000 0.00000 1.21037 D8 0.00320 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0.06299 0.00000 0.00000 0.00002 0.00002 0.06301 D82 -3.08158 0.00000 0.00000 0.00002 0.00002 -3.08156 D83 3.14027 -0.00000 0.00000 -0.00000 -0.00000 3.14027 D84 0.00436 0.00000 0.00000 0.00000 0.00000 0.00436 D85 0.00164 0.00000 0.00000 0.00000 0.00000 0.00164 D86 -3.13427 0.00000 0.00000 0.00000 0.00000 -3.13427 D87 -3.14043 -0.00000 0.00000 0.00000 0.00000 -3.14043 D88 0.00154 0.00000 0.00000 0.00000 0.00000 0.00154 D89 -0.00174 -0.00000 0.00000 -0.00000 -0.00000 -0.00174 D90 3.14023 0.00000 0.00000 -0.00000 -0.00000 3.14023 D91 -0.00064 -0.00000 0.00000 -0.00000 -0.00000 -0.00064 D92 -3.14017 0.00000 0.00000 0.00000 0.00000 -3.14017 D93 3.13538 -0.00000 0.00000 -0.00000 -0.00000 3.13537 D94 -0.00415 -0.00000 0.00000 -0.00000 -0.00000 -0.00415 D95 -0.00030 0.00000 0.00000 0.00000 0.00000 -0.00030 D96 -3.14048 0.00000 0.00000 0.00000 0.00000 -3.14048 D97 3.13924 -0.00000 0.00000 -0.00000 -0.00000 3.13924 D98 -0.00094 -0.00000 0.00000 -0.00000 -0.00000 -0.00094 D99 0.00020 -0.00000 0.00000 -0.00000 -0.00000 0.00020 D100 -3.14138 -0.00000 0.00000 -0.00000 -0.00000 -3.14138 D101 3.14039 -0.00000 0.00000 -0.00000 -0.00000 3.14039 D102 -0.00120 -0.00000 0.00000 -0.00000 -0.00000 -0.00120 D103 0.00082 0.00000 0.00000 0.00000 0.00000 0.00082 D104 -3.14115 -0.00000 0.00000 0.00000 0.00000 -3.14114 D105 -3.14078 0.00000 0.00000 0.00000 0.00000 -3.14078 D106 0.00044 0.00000 0.00000 0.00000 0.00000 0.00044 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000087 0.000006 NO RMS Displacement 0.000017 0.000004 NO Predicted change in Energy=-1.276516D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.175730 5.357357 7.775166 2 9 0 0.039443 7.367823 1.070417 3 9 0 2.829075 10.167616 4.825047 4 8 0 2.569175 5.935566 5.052239 5 1 0 1.619625 5.752496 5.047899 6 7 0 4.946172 6.168424 1.651979 7 7 0 4.798957 8.214932 2.636058 8 7 0 4.641365 7.222424 3.555128 9 7 0 1.772990 7.738332 8.786676 10 7 0 0.083084 9.097196 16.079742 11 6 0 4.981703 7.522424 1.521320 12 6 0 4.720383 6.019751 2.946541 13 6 0 4.279576 7.531778 4.917461 14 6 0 2.759974 7.335105 5.157081 15 6 0 1.972626 8.099981 4.047857 16 6 0 1.291083 7.382836 3.062747 17 6 0 0.697458 8.074090 2.015377 18 6 0 0.724758 9.467979 1.939635 19 6 0 1.427048 10.159986 2.905571 20 6 0 2.046137 9.487039 3.924870 21 6 0 2.370492 7.854601 6.483708 22 6 0 2.086491 7.135468 7.626818 23 6 0 1.806260 5.512968 9.415984 24 6 0 1.626285 6.854230 9.786508 25 6 0 1.295651 7.315248 11.137500 26 6 0 1.202330 6.420534 12.213897 27 6 0 0.890388 6.872896 13.484826 28 6 0 0.665296 8.241038 13.701873 29 6 0 0.757346 9.145089 12.631493 30 6 0 1.069891 8.681467 11.365650 31 6 0 0.345397 8.711308 15.008046 32 1 0 5.156797 8.018835 0.576662 33 1 0 4.611066 5.090772 3.486794 34 1 0 1.257289 6.300168 3.066543 35 1 0 0.163402 9.958216 1.145389 36 1 0 2.317583 8.932554 6.595267 37 1 0 1.725690 4.634345 10.041601 38 1 0 1.378790 5.360165 12.066262 39 1 0 0.821074 6.176287 14.312913 40 1 0 0.583144 10.201980 12.801794 41 1 0 1.143605 9.372191 10.532944 42 1 0 4.565170 8.563849 5.111650 43 1 0 4.819201 6.868655 5.598066 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.318425 0.000000 3 F 5.680550 5.451434 0.000000 4 O 2.811308 4.930093 4.246105 0.000000 5 H 2.811293 4.574562 4.583199 0.967047 0.000000 6 N 6.769534 5.084561 5.526662 4.155250 4.771915 7 N 6.438748 5.081516 3.533423 4.000671 4.689213 8 N 5.231305 5.231885 3.683918 2.862047 3.676951 9 N 2.618089 7.917267 4.765631 4.222546 4.236215 10 N 9.345135 15.108689 11.634192 11.738073 11.629683 11 C 7.188296 4.965194 4.748206 4.561338 5.183915 12 C 5.498148 5.219994 4.930579 3.011436 3.755240 13 C 4.161820 5.727597 3.010007 2.343401 3.202842 14 C 3.332746 4.909499 2.852743 1.416370 1.953706 15 C 4.632069 3.624694 2.369101 2.459542 2.575923 16 C 5.205002 2.352915 3.636773 2.772397 2.589744 17 C 6.537667 1.350832 4.101327 4.159224 3.928916 18 C 7.283951 2.373996 3.639126 5.056493 4.926145 19 C 6.880313 3.617930 2.376999 4.874255 4.904347 20 C 5.647640 4.082377 1.373497 3.762644 3.922998 21 C 2.818159 5.913921 2.882966 2.402348 2.654090 22 C 1.786519 6.872467 4.194672 2.881182 2.963343 23 C 1.689085 8.729870 6.617296 4.450045 4.378627 24 C 2.566712 8.874237 6.086159 4.913886 4.865005 25 C 3.989131 10.145294 7.094679 6.368343 6.295268 26 C 4.666925 11.243968 8.442869 7.307038 7.209156 27 C 6.045592 12.453378 9.466016 8.649013 8.542179 28 C 6.761870 12.677061 9.337649 9.151837 9.055101 29 C 6.320020 11.718897 8.141145 8.427862 8.352492 30 C 5.016389 10.429732 6.934181 7.046061 6.985346 31 C 8.180077 14.005572 10.582200 10.572039 10.468178 32 H 8.233388 5.182174 5.299465 5.573741 6.135132 33 H 4.938832 5.650095 5.544435 2.708064 3.438553 34 H 4.889126 2.570516 4.529900 2.407690 2.087344 35 H 8.316928 2.594442 4.548575 6.101880 5.919312 36 H 3.767534 6.177562 2.218261 3.380262 3.604755 37 H 2.421159 9.528771 7.684204 5.224784 5.118454 38 H 4.364474 11.257582 8.811930 7.137550 7.033445 39 H 6.726654 13.318949 10.487248 9.427294 9.309015 40 H 7.160565 12.081112 8.286971 9.066543 8.999727 41 H 4.978907 9.735302 6.004466 6.624256 6.588969 42 H 4.804719 6.184193 2.380805 3.300817 4.072346 43 H 3.743223 6.602641 3.929543 2.496236 3.433042 6 7 8 9 10 6 N 0.000000 7 N 2.275583 0.000000 8 N 2.196770 1.361836 0.000000 9 N 7.964772 6.871224 5.988559 0.000000 10 N 15.504440 14.274119 13.459519 7.608620 0.000000 11 C 1.360754 1.324993 2.083796 7.945304 15.440986 12 C 1.322488 2.218422 1.350201 6.763713 14.263806 13 C 3.600896 2.437469 1.443102 4.614809 12.027368 14 C 4.292592 3.359628 2.473577 3.782947 11.383111 15 C 4.279383 3.161414 2.852203 4.756790 12.220109 16 C 4.101796 3.630375 3.390068 5.755169 13.184856 17 C 4.670673 4.150587 4.318631 6.864400 14.114905 18 C 5.365645 4.319055 4.795013 7.139499 14.159514 19 C 5.467019 3.902005 4.402616 6.369574 13.285124 20 C 4.958774 3.295043 3.464159 5.173948 12.318541 21 C 5.729130 4.564175 3.759401 2.382055 9.942844 22 C 6.694151 5.781903 4.807662 1.344246 8.905837 23 C 8.400502 7.888234 6.731248 2.312872 7.760263 24 C 8.812634 7.940169 6.932270 1.342692 6.856907 25 C 10.228226 9.238891 8.288232 2.435822 5.391791 26 C 11.208658 10.387039 9.351164 3.715923 4.833424 27 C 12.528445 11.609209 10.620306 4.858043 3.511814 28 C 12.954596 11.812709 10.945462 5.063483 2.593499 29 C 12.122563 10.821670 10.057965 4.218189 3.513878 30 C 10.756223 9.504176 8.711400 2.834600 4.834178 31 C 14.353323 13.158520 12.322396 6.456790 1.168867 32 H 2.150510 2.099433 3.125892 8.884434 16.347811 33 H 2.154107 3.243367 2.132962 6.569094 13.969122 34 H 3.952999 4.049080 3.541361 5.920657 13.362091 35 H 6.123239 5.171993 5.774388 8.118369 14.959368 36 H 6.243876 4.727317 4.191295 2.554412 9.745530 37 H 9.116504 8.781095 7.567935 3.348404 7.685984 38 H 11.037970 10.429573 9.303323 4.070228 5.634915 39 H 13.315995 12.503142 11.463811 5.821119 3.492567 40 H 12.634238 11.183185 10.528426 4.858649 3.495075 41 H 10.178172 8.778477 8.096033 2.472868 5.653962 42 H 4.225228 2.510967 2.056208 4.688663 11.860547 43 H 4.009744 3.253669 2.080956 4.494772 11.715917 11 12 13 14 15 11 C 0.000000 12 C 2.087480 0.000000 13 C 3.467975 2.522907 0.000000 14 C 4.264966 3.234168 1.550900 0.000000 15 C 3.971336 3.618069 2.530037 1.560554 0.000000 16 C 4.002020 3.692100 3.520403 2.558545 1.396151 17 C 4.347779 4.612082 4.641957 3.830192 2.399520 18 C 4.699123 5.373003 5.025242 4.363853 2.805921 19 C 4.637721 5.290490 4.369451 3.850447 2.417869 20 C 4.272507 4.486736 3.129942 2.580450 1.394438 21 C 5.617301 4.626036 2.490371 1.476995 2.480298 22 C 6.768243 5.485181 3.508177 2.567691 3.708398 23 C 8.743402 7.113553 5.516303 4.729483 5.961300 24 C 8.945314 7.553471 5.586290 4.790416 5.882513 25 C 10.300526 8.972118 6.902143 6.157114 7.164994 26 C 11.394254 9.920746 7.996392 7.284322 8.372461 27 C 12.660420 11.245095 9.236908 8.547534 9.577753 28 C 12.942707 11.707049 9.525333 8.844312 9.743153 29 C 11.996425 10.921158 8.632217 7.946912 8.732008 30 C 10.656289 9.554696 7.294039 6.573842 7.396158 31 C 14.310854 13.109724 10.894446 10.235508 11.097176 32 H 1.081416 3.130994 4.455253 5.214642 4.711128 33 H 3.148555 1.080197 2.848719 3.354613 4.041225 34 H 4.213417 3.476500 3.751930 2.774798 2.171177 35 H 5.412064 6.286632 6.087612 5.451291 3.892384 36 H 5.901775 5.250816 2.937111 2.194523 2.702123 37 H 9.567540 7.824794 6.416717 5.676476 6.927956 38 H 11.351307 9.735019 8.014725 7.317434 8.494354 39 H 13.518424 12.017633 10.103123 9.430347 10.507047 40 H 12.400663 11.477534 9.108035 8.449805 9.109362 41 H 9.968050 9.032481 6.689925 5.971790 6.660492 42 H 3.761455 3.344282 1.088322 2.184172 2.840442 43 H 4.132032 2.785855 1.092772 2.156956 3.467319 16 17 18 19 20 16 C 0.000000 17 C 1.388239 0.000000 18 C 2.435145 1.396212 0.000000 19 C 2.784915 2.382374 1.380260 0.000000 20 C 2.396045 2.731578 2.384861 1.369343 0.000000 21 C 3.618101 4.776316 5.095098 4.359811 3.052492 22 C 4.639462 5.856509 6.295949 5.645595 4.385879 23 C 6.642698 7.909347 8.526873 8.007750 6.782559 24 C 6.752832 7.920937 8.319726 7.636426 6.439468 25 C 8.075037 9.173157 9.463662 8.710595 7.569805 26 C 9.202035 10.344030 10.727323 10.033889 8.878256 27 C 10.442237 11.533792 11.834413 11.091150 9.978089 28 C 10.692012 11.687733 11.826207 10.991941 9.952338 29 C 9.744297 10.670171 10.696783 9.801637 8.808133 30 C 8.406757 9.377378 9.465066 8.595727 7.547663 31 C 12.056090 13.013048 13.095794 12.236769 11.239709 32 H 4.639920 4.686007 4.858054 4.890744 4.800242 33 H 4.056557 5.136301 6.054506 6.014376 5.108614 34 H 1.083201 2.136623 3.404194 3.866901 3.393398 35 H 3.403015 2.142901 1.089165 2.176178 3.390017 36 H 3.991744 4.933270 4.949614 3.989172 2.740831 37 H 7.513154 8.792575 9.487241 9.030217 7.814456 38 H 9.228335 10.433115 10.947624 10.342092 9.151978 39 H 11.324438 12.443726 12.804004 12.098120 10.971476 40 H 10.163552 10.994898 10.887852 9.932229 9.025036 41 H 7.731955 8.627460 8.604044 7.673186 6.670412 42 H 4.038866 4.978550 5.062400 4.154786 2.933641 43 H 4.374910 5.592629 6.074955 5.439586 4.164781 21 22 23 24 25 21 C 0.000000 22 C 1.380040 0.000000 23 C 3.794713 2.431491 0.000000 24 C 3.530307 2.226015 1.403089 0.000000 25 C 4.806659 3.603142 2.544121 1.465278 0.000000 26 C 6.021313 4.725903 3.002786 2.502009 1.402801 27 C 7.222888 5.984635 4.386764 3.770869 2.422778 28 C 7.426906 6.336274 5.207015 4.263429 2.798293 29 C 6.485589 5.554455 4.963066 3.754602 2.422831 30 C 5.119436 4.171624 3.792469 2.478318 1.403415 31 C 8.803368 7.745785 6.605652 5.688046 4.222924 32 H 6.533274 7.740273 9.779524 9.931872 11.266534 33 H 4.651926 5.262515 6.572707 7.190625 8.629807 34 H 3.915673 4.709715 6.421562 6.752856 8.134630 35 H 6.147690 7.326329 9.532154 9.297510 10.397574 36 H 1.085001 2.084951 4.462226 3.870574 4.928683 37 H 4.841944 3.495278 1.081604 2.236703 2.927997 38 H 6.194400 4.833343 2.688876 2.736926 2.166070 39 H 8.155604 6.872057 5.038898 4.647184 3.406714 40 H 6.973020 6.200316 5.911561 4.624666 3.407457 41 H 4.494958 3.786493 4.071893 2.670258 2.149331 42 H 2.683689 3.809225 5.953717 5.780496 6.968474 43 H 2.784355 3.413902 5.048980 5.266684 6.580287 26 27 28 29 30 26 C 0.000000 27 C 1.384630 0.000000 28 C 2.411786 1.403421 0.000000 29 C 2.792060 2.430790 1.404099 0.000000 30 C 2.418446 2.791784 2.411558 1.383832 0.000000 31 C 3.713387 2.448871 1.424632 2.450687 3.713869 32 H 12.394257 13.643172 13.874225 12.881871 11.556131 33 H 9.463090 10.815731 11.394784 10.719803 9.354645 34 H 9.148311 10.440462 10.827173 9.991586 8.636022 35 H 11.666466 12.740071 12.683291 11.530157 10.339513 36 H 6.254841 7.331105 7.328854 6.238233 4.937240 37 H 2.860638 4.191019 5.246929 5.290751 4.308407 38 H 1.085042 2.130543 3.388764 3.877026 3.408419 39 H 2.147296 1.084341 2.158897 3.412480 3.876106 40 H 3.876642 3.412292 2.159209 1.084604 2.147415 41 H 3.397253 3.876107 3.398587 2.145852 1.084404 42 H 8.145207 9.299108 9.439552 8.448988 7.165426 43 H 7.553263 8.811162 9.209237 8.435041 7.113975 31 32 33 34 35 31 C 0.000000 32 H 15.228064 0.000000 33 H 12.807944 4.164162 0.000000 34 H 12.216572 4.935533 3.589857 0.000000 35 H 13.919811 5.386896 6.996850 4.274194 0.000000 36 H 8.643686 6.717114 5.448115 4.528307 5.949256 37 H 6.572093 10.621315 7.176295 7.186501 10.484604 38 H 4.577351 12.383569 9.172102 9.049493 11.911537 39 H 2.671294 14.521641 11.521598 11.255508 13.715655 40 H 2.673233 13.233982 11.363003 10.509697 11.666507 41 H 4.593521 10.819651 8.944388 8.074491 9.456765 42 H 10.759501 4.605777 3.834649 4.499865 6.086957 43 H 10.581021 5.162499 2.767970 4.406700 7.144802 36 37 38 39 40 36 H 0.000000 37 H 5.540953 0.000000 38 H 6.601143 2.178626 0.000000 39 H 8.330583 4.630337 2.454494 0.000000 40 H 6.568158 6.318437 4.961575 4.306541 0.000000 41 H 4.132410 4.798691 4.301480 4.960443 2.479989 42 H 2.718217 6.914338 8.293566 10.216748 8.813530 43 H 3.392960 5.857213 7.479942 9.613165 8.997162 41 42 43 41 H 0.000000 42 H 6.461498 0.000000 43 H 6.643096 1.781802 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): 0.3450176 0.0570255 0.0542938 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2809.4502205222 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-17377.chk" B after Tr= -0.000023 0.000013 -0.000007 Rot= 1.000000 -0.000000 0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37002432. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 3177. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 3310 1779. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1802. Iteration 1 A^-1*A deviation from orthogonality is 1.81D-15 for 2441 2196. Error on total polarization charges = 0.00971 SCF Done: E(RM06L) = -1754.61736568 A.U. after 5 cycles NFock= 5 Conv=0.77D-08 -V/T= 2.0065 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000001722 0.000000185 0.000000344 2 9 0.000001957 -0.000000020 -0.000000793 3 9 0.000002093 -0.000000792 -0.000000397 4 8 -0.000000226 -0.000000571 0.000000575 5 1 -0.000000267 -0.000000042 0.000000193 6 7 0.000001350 -0.000002491 0.000001248 7 7 0.000002817 -0.000002280 0.000000971 8 7 0.000000522 -0.000002015 0.000000847 9 7 -0.000000614 0.000000584 -0.000000277 10 7 -0.000002514 0.000002862 -0.000001062 11 6 0.000001166 -0.000002436 0.000000935 12 6 0.000000925 -0.000002131 0.000001397 13 6 0.000000553 -0.000001538 0.000000739 14 6 0.000000367 -0.000000540 0.000000254 15 6 0.000001322 -0.000000374 -0.000000214 16 6 0.000001367 -0.000000214 -0.000000181 17 6 0.000002015 -0.000000138 -0.000000588 18 6 0.000002820 -0.000000225 -0.000000924 19 6 0.000002888 -0.000000311 -0.000000723 20 6 0.000002008 -0.000000586 -0.000000236 21 6 0.000000341 -0.000000244 0.000000032 22 6 -0.000000375 0.000000211 0.000000054 23 6 -0.000001803 0.000000632 0.000000272 24 6 -0.000001563 0.000000862 -0.000000034 25 6 -0.000001703 0.000001312 -0.000000272 26 6 -0.000002555 0.000001519 -0.000000086 27 6 -0.000002775 0.000001973 -0.000000298 28 6 -0.000002113 0.000002084 -0.000000680 29 6 -0.000001244 0.000001833 -0.000000781 30 6 -0.000001023 0.000001442 -0.000000617 31 6 -0.000002339 0.000002531 -0.000000851 32 1 0.000002526 -0.000002816 0.000000995 33 1 -0.000000082 -0.000002000 0.000001368 34 1 0.000000697 -0.000000235 -0.000000116 35 1 0.000003356 -0.000000014 -0.000001195 36 1 0.000000826 -0.000000188 -0.000000190 37 1 -0.000002706 0.000000789 0.000000445 38 1 -0.000003070 0.000001386 0.000000130 39 1 -0.000003444 0.000002137 -0.000000222 40 1 -0.000000733 0.000001970 -0.000001075 41 1 -0.000000356 0.000001242 -0.000000714 42 1 0.000001180 -0.000001678 0.000000725 43 1 0.000000127 -0.000001676 0.000001003 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003444 RMS 0.000001418 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000394 RMS 0.000000067 Search for a local minimum. Step number 25 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 25 DE= -2.82D-11 DEPred=-1.28D-11 R= 2.21D+00 Trust test= 2.21D+00 RLast= 6.68D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 1 1 1 0 ITU= 1 0 -1 1 0 Eigenvalues --- 0.00245 0.00586 0.00671 0.00954 0.01142 Eigenvalues --- 0.01248 0.01524 0.01584 0.01651 0.01796 Eigenvalues --- 0.01804 0.01828 0.01974 0.02041 0.02047 Eigenvalues --- 0.02062 0.02120 0.02127 0.02138 0.02170 Eigenvalues --- 0.02172 0.02191 0.02206 0.02212 0.02245 Eigenvalues --- 0.02270 0.02276 0.02382 0.02436 0.02453 Eigenvalues --- 0.02468 0.02615 0.03568 0.04607 0.05272 Eigenvalues --- 0.05523 0.05856 0.06590 0.07067 0.07531 Eigenvalues --- 0.08488 0.08558 0.09236 0.12675 0.13363 Eigenvalues --- 0.15219 0.15487 0.15860 0.15982 0.16000 Eigenvalues --- 0.16003 0.16005 0.16032 0.16047 0.16149 Eigenvalues --- 0.16442 0.17472 0.20350 0.21583 0.22124 Eigenvalues --- 0.22945 0.23144 0.23369 0.23645 0.23922 Eigenvalues --- 0.24044 0.24198 0.24621 0.24954 0.24985 Eigenvalues --- 0.25035 0.25122 0.25838 0.26088 0.26241 Eigenvalues --- 0.26606 0.30601 0.32212 0.33963 0.34067 Eigenvalues --- 0.34259 0.34648 0.34855 0.35028 0.35100 Eigenvalues --- 0.35144 0.35186 0.35282 0.35474 0.35658 Eigenvalues --- 0.35850 0.36345 0.36751 0.37734 0.39656 Eigenvalues --- 0.40442 0.41427 0.41612 0.41805 0.42311 Eigenvalues --- 0.43385 0.43832 0.44419 0.45080 0.45369 Eigenvalues --- 0.45761 0.46461 0.46668 0.46798 0.48872 Eigenvalues --- 0.48931 0.50901 0.51137 0.51489 0.52171 Eigenvalues --- 0.53092 0.54184 0.54642 0.55094 0.56093 Eigenvalues --- 0.59047 0.65728 1.22485 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 25 24 23 22 21 20 19 18 17 16 RFO step: Lambda=-9.99456959D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.44629830D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000792 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 3.37603 -0.00000 0.00000 0.00000 0.00000 3.37603 R2 3.19191 0.00000 0.00000 0.00000 0.00000 3.19191 R3 2.55270 0.00000 0.00000 0.00000 0.00000 2.55270 R4 2.59553 -0.00000 0.00000 -0.00000 -0.00000 2.59553 R5 1.82745 -0.00000 0.00000 -0.00000 -0.00000 1.82745 R6 2.67655 -0.00000 0.00000 -0.00000 -0.00000 2.67655 R7 2.57145 0.00000 0.00000 0.00000 0.00000 2.57145 R8 2.49914 0.00000 0.00000 0.00000 0.00000 2.49914 R9 2.57350 -0.00000 0.00000 -0.00000 -0.00000 2.57350 R10 2.50387 -0.00000 0.00000 -0.00000 -0.00000 2.50387 R11 2.55151 -0.00000 0.00000 0.00000 0.00000 2.55151 R12 2.72707 0.00000 0.00000 -0.00000 -0.00000 2.72707 R13 2.54026 -0.00000 0.00000 -0.00000 -0.00000 2.54026 R14 2.53732 0.00000 0.00000 0.00000 0.00000 2.53732 R15 2.20884 -0.00000 0.00000 0.00000 0.00000 2.20884 R16 2.04358 0.00000 0.00000 -0.00000 -0.00000 2.04358 R17 2.04128 0.00000 0.00000 -0.00000 -0.00000 2.04128 R18 2.93078 0.00000 0.00000 0.00000 0.00000 2.93078 R19 2.05663 -0.00000 0.00000 -0.00000 -0.00000 2.05663 R20 2.06504 -0.00000 0.00000 -0.00000 -0.00000 2.06504 R21 2.94902 0.00000 0.00000 0.00000 0.00000 2.94902 R22 2.79112 -0.00000 0.00000 -0.00000 -0.00000 2.79111 R23 2.63834 -0.00000 0.00000 -0.00000 -0.00000 2.63834 R24 2.63511 -0.00000 0.00000 -0.00000 -0.00000 2.63511 R25 2.62339 0.00000 0.00000 0.00000 0.00000 2.62339 R26 2.04695 -0.00000 0.00000 -0.00000 -0.00000 2.04695 R27 2.63846 -0.00000 0.00000 0.00000 0.00000 2.63846 R28 2.60831 0.00000 0.00000 0.00000 0.00000 2.60831 R29 2.05822 0.00000 0.00000 -0.00000 -0.00000 2.05822 R30 2.58768 0.00000 0.00000 -0.00000 -0.00000 2.58768 R31 2.60790 -0.00000 0.00000 -0.00000 -0.00000 2.60790 R32 2.05035 -0.00000 0.00000 -0.00000 -0.00000 2.05035 R33 2.65145 0.00000 0.00000 0.00000 0.00000 2.65145 R34 2.04393 0.00000 0.00000 0.00000 0.00000 2.04393 R35 2.76897 0.00000 0.00000 0.00000 0.00000 2.76897 R36 2.65091 0.00000 0.00000 0.00000 0.00000 2.65091 R37 2.65207 -0.00000 0.00000 0.00000 0.00000 2.65207 R38 2.61657 0.00000 0.00000 0.00000 0.00000 2.61657 R39 2.05043 0.00000 0.00000 -0.00000 -0.00000 2.05043 R40 2.65208 -0.00000 0.00000 -0.00000 -0.00000 2.65208 R41 2.04911 -0.00000 0.00000 -0.00000 -0.00000 2.04911 R42 2.65336 -0.00000 0.00000 0.00000 0.00000 2.65336 R43 2.69216 0.00000 0.00000 -0.00000 -0.00000 2.69216 R44 2.61506 0.00000 0.00000 -0.00000 -0.00000 2.61506 R45 2.04961 -0.00000 0.00000 -0.00000 -0.00000 2.04961 R46 2.04923 0.00000 0.00000 -0.00000 -0.00000 2.04923 A1 1.54884 0.00000 0.00000 -0.00000 -0.00000 1.54884 A2 1.89617 -0.00000 0.00000 0.00000 0.00000 1.89617 A3 1.78269 0.00000 0.00000 0.00000 0.00000 1.78269 A4 1.77505 0.00000 0.00000 0.00000 0.00000 1.77505 A5 1.91581 0.00000 0.00000 0.00000 0.00000 1.91581 A6 2.10585 -0.00000 0.00000 -0.00000 -0.00000 2.10585 A7 2.25380 0.00000 0.00000 0.00000 0.00000 2.25380 A8 1.95270 0.00000 0.00000 0.00000 0.00000 1.95270 A9 2.02158 -0.00000 0.00000 0.00000 0.00000 2.02158 A10 2.14702 0.00000 0.00000 -0.00000 -0.00000 2.14702 A11 2.11453 0.00000 0.00000 -0.00000 -0.00000 2.11453 A12 1.92952 -0.00000 0.00000 -0.00000 -0.00000 1.92952 A13 2.21873 0.00000 0.00000 0.00000 0.00000 2.21873 A14 2.13493 0.00000 0.00000 0.00000 0.00000 2.13493 A15 1.94369 0.00000 0.00000 0.00000 0.00000 1.94369 A16 1.88172 -0.00000 0.00000 -0.00000 -0.00000 1.88172 A17 1.91143 -0.00000 0.00000 -0.00000 -0.00000 1.91143 A18 1.92816 -0.00000 0.00000 -0.00000 -0.00000 1.92816 A19 1.88669 -0.00000 0.00000 -0.00000 -0.00000 1.88669 A20 1.91213 0.00000 0.00000 -0.00000 -0.00000 1.91213 A21 1.81920 -0.00000 0.00000 -0.00000 -0.00000 1.81920 A22 1.94306 0.00000 0.00000 0.00000 0.00000 1.94306 A23 1.95898 -0.00000 0.00000 -0.00000 -0.00000 1.95898 A24 1.89903 0.00000 0.00000 0.00000 0.00000 1.89904 A25 1.93109 -0.00000 0.00000 0.00000 0.00000 1.93109 A26 1.91027 0.00000 0.00000 0.00000 0.00000 1.91027 A27 2.08985 -0.00000 0.00000 -0.00000 -0.00000 2.08985 A28 2.12190 0.00000 0.00000 0.00000 0.00000 2.12190 A29 2.06513 -0.00000 0.00000 -0.00000 -0.00000 2.06513 A30 2.07752 0.00000 0.00000 0.00000 0.00000 2.07752 A31 2.12488 0.00000 0.00000 -0.00000 -0.00000 2.12488 A32 2.07944 -0.00000 0.00000 -0.00000 -0.00000 2.07944 A33 2.06659 0.00000 0.00000 0.00000 0.00000 2.06659 A34 2.08696 0.00000 0.00000 0.00000 0.00000 2.08696 A35 2.12901 -0.00000 0.00000 -0.00000 -0.00000 2.12901 A36 2.06293 -0.00000 0.00000 -0.00000 -0.00000 2.06293 A37 2.07013 0.00000 0.00000 0.00000 0.00000 2.07013 A38 2.14946 0.00000 0.00000 0.00000 0.00000 2.14946 A39 2.09969 -0.00000 0.00000 0.00000 0.00000 2.09969 A40 2.05458 0.00000 0.00000 0.00000 0.00000 2.05458 A41 2.09677 -0.00000 0.00000 -0.00000 -0.00000 2.09677 A42 2.13017 0.00000 0.00000 0.00000 0.00000 2.13017 A43 2.23315 -0.00000 0.00000 -0.00000 -0.00000 2.23315 A44 2.04278 0.00000 0.00000 0.00000 0.00000 2.04278 A45 2.00701 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2.09199 A64 2.09355 0.00000 0.00000 -0.00000 -0.00000 2.09355 A65 2.09395 -0.00000 0.00000 0.00000 0.00000 2.09395 A66 2.09569 -0.00000 0.00000 -0.00000 -0.00000 2.09569 A67 2.09027 0.00000 0.00000 0.00000 0.00000 2.09027 A68 2.09115 -0.00000 0.00000 0.00000 0.00000 2.09115 A69 2.10177 -0.00000 0.00000 -0.00000 -0.00000 2.10177 A70 2.10736 -0.00000 0.00000 0.00000 0.00000 2.10736 A71 2.07637 0.00000 0.00000 -0.00000 -0.00000 2.07637 A72 2.09945 0.00000 0.00000 0.00000 0.00000 2.09945 A73 3.14162 0.00000 0.00000 0.00000 0.00000 3.14162 A74 3.14176 -0.00000 0.00000 0.00000 0.00000 3.14176 D1 -0.01463 -0.00000 0.00000 -0.00001 -0.00001 -0.01463 D2 3.06954 -0.00000 0.00000 -0.00000 -0.00000 3.06954 D3 0.00536 0.00000 0.00000 0.00001 0.00001 0.00537 D4 3.13754 0.00000 0.00000 0.00000 0.00000 3.13754 D5 -2.98226 -0.00000 0.00000 -0.00000 -0.00000 -2.98226 D6 -0.93788 0.00000 0.00000 -0.00000 -0.00000 -0.93788 D7 1.21037 -0.00000 0.00000 -0.00000 -0.00000 1.21037 D8 0.00320 0.00000 0.00000 0.00001 0.00001 0.00321 D9 3.13438 -0.00000 0.00000 -0.00000 -0.00000 3.13437 D10 -0.01170 -0.00000 0.00000 0.00000 0.00000 -0.01170 D11 3.13377 -0.00000 0.00000 -0.00000 -0.00000 3.13377 D12 -0.01328 0.00000 0.00000 0.00001 0.00001 -0.01326 D13 -3.03326 0.00000 0.00000 0.00001 0.00001 -3.03325 D14 0.00625 -0.00000 0.00000 -0.00002 -0.00002 0.00623 D15 -3.12514 -0.00000 0.00000 -0.00000 -0.00000 -3.12515 D16 0.01662 -0.00000 0.00000 -0.00001 -0.00001 0.01661 D17 -3.12864 -0.00000 0.00000 -0.00001 -0.00001 -3.12864 D18 3.02327 -0.00000 0.00000 -0.00000 -0.00000 3.02327 D19 -0.12198 -0.00000 0.00000 0.00000 0.00000 -0.12198 D20 1.72661 0.00000 0.00000 0.00000 0.00000 1.72661 D21 -0.39134 0.00000 0.00000 0.00000 0.00000 -0.39134 D22 -2.47072 0.00000 0.00000 0.00001 0.00001 -2.47072 D23 -1.26728 -0.00000 0.00000 -0.00000 -0.00000 -1.26728 D24 2.89796 -0.00000 0.00000 -0.00000 -0.00000 2.89796 D25 0.81858 -0.00000 0.00000 -0.00000 -0.00000 0.81858 D26 0.02002 0.00000 0.00000 0.00000 0.00000 0.02003 D27 -3.06631 0.00000 0.00000 0.00000 0.00000 -3.06631 D28 -0.01623 0.00000 0.00000 0.00000 0.00000 -0.01622 D29 3.13137 -0.00000 0.00000 -0.00000 -0.00000 3.13137 D30 1.18761 0.00000 0.00000 0.00001 0.00001 1.18762 D31 -0.88703 0.00000 0.00000 0.00001 0.00001 -0.88702 D32 -2.98628 -0.00000 0.00000 0.00001 0.00001 -2.98628 D33 -3.00493 0.00000 0.00000 0.00001 0.00001 -3.00492 D34 1.20362 0.00000 0.00000 0.00001 0.00001 1.20363 D35 -0.89564 -0.00000 0.00000 0.00001 0.00001 -0.89563 D36 -0.91288 0.00000 0.00000 0.00001 0.00001 -0.91287 D37 -2.98752 0.00000 0.00000 0.00001 0.00001 -2.98751 D38 1.19641 -0.00000 0.00000 0.00001 0.00001 1.19642 D39 -0.08390 -0.00000 0.00000 -0.00000 -0.00000 -0.08391 D40 -3.10298 -0.00000 0.00000 -0.00000 -0.00000 -3.10298 D41 1.91132 -0.00000 0.00000 -0.00000 -0.00000 1.91132 D42 -1.10775 -0.00000 0.00000 -0.00000 -0.00000 -1.10775 D43 -2.25978 0.00000 0.00000 -0.00000 -0.00000 -2.25978 D44 1.00433 0.00000 0.00000 -0.00000 -0.00000 1.00433 D45 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0.00000 -0.00000 -0.00000 -3.12008 D64 0.05955 0.00000 0.00000 -0.00000 -0.00000 0.05955 D65 0.06010 -0.00000 0.00000 -0.00000 -0.00000 0.06010 D66 -3.04346 -0.00000 0.00000 -0.00000 -0.00000 -3.04346 D67 -0.02939 0.00000 0.00000 -0.00000 -0.00000 -0.02939 D68 3.07232 -0.00000 0.00000 -0.00000 -0.00000 3.07232 D69 3.05382 -0.00000 0.00000 -0.00000 -0.00000 3.05382 D70 -0.02437 0.00000 0.00000 0.00000 0.00000 -0.02437 D71 0.03405 -0.00000 0.00000 -0.00000 -0.00000 0.03405 D72 3.11323 0.00000 0.00000 0.00000 0.00000 3.11323 D73 -3.08248 -0.00000 0.00000 -0.00000 -0.00000 -3.08248 D74 -0.00331 -0.00000 0.00000 -0.00000 -0.00000 -0.00331 D75 0.00485 -0.00000 0.00000 -0.00001 -0.00001 0.00485 D76 3.14012 -0.00000 0.00000 -0.00000 -0.00000 3.14011 D77 -3.12643 -0.00000 0.00000 -0.00000 -0.00000 -3.12643 D78 0.00883 0.00000 0.00000 0.00000 0.00000 0.00883 D79 -3.08524 -0.00000 0.00000 -0.00001 -0.00001 -3.08525 D80 0.05338 -0.00000 0.00000 -0.00001 -0.00001 0.05337 D81 0.06301 -0.00000 0.00000 -0.00001 -0.00001 0.06300 D82 -3.08156 -0.00000 0.00000 -0.00001 -0.00001 -3.08157 D83 3.14027 -0.00000 0.00000 -0.00000 -0.00000 3.14027 D84 0.00436 -0.00000 0.00000 -0.00000 -0.00000 0.00436 D85 0.00164 0.00000 0.00000 -0.00000 -0.00000 0.00164 D86 -3.13427 -0.00000 0.00000 -0.00000 -0.00000 -3.13427 D87 -3.14043 0.00000 0.00000 0.00000 0.00000 -3.14043 D88 0.00154 -0.00000 0.00000 -0.00000 -0.00000 0.00154 D89 -0.00174 0.00000 0.00000 0.00000 0.00000 -0.00174 D90 3.14023 -0.00000 0.00000 -0.00000 -0.00000 3.14023 D91 -0.00064 -0.00000 0.00000 0.00000 0.00000 -0.00064 D92 -3.14017 -0.00000 0.00000 -0.00000 -0.00000 -3.14017 D93 3.13537 0.00000 0.00000 0.00000 0.00000 3.13538 D94 -0.00415 0.00000 0.00000 0.00000 0.00000 -0.00415 D95 -0.00030 0.00000 0.00000 -0.00000 -0.00000 -0.00030 D96 -3.14048 0.00000 0.00000 -0.00000 -0.00000 -3.14048 D97 3.13924 0.00000 0.00000 0.00000 0.00000 3.13924 D98 -0.00094 0.00000 0.00000 0.00000 0.00000 -0.00094 D99 0.00020 0.00000 0.00000 0.00000 0.00000 0.00020 D100 -3.14138 0.00000 0.00000 0.00000 0.00000 -3.14138 D101 3.14039 0.00000 0.00000 0.00000 0.00000 3.14039 D102 -0.00120 0.00000 0.00000 0.00000 0.00000 -0.00120 D103 0.00082 -0.00000 0.00000 -0.00000 -0.00000 0.00082 D104 -3.14114 0.00000 0.00000 -0.00000 -0.00000 -3.14114 D105 -3.14078 -0.00000 0.00000 -0.00000 -0.00000 -3.14078 D106 0.00044 0.00000 0.00000 -0.00000 -0.00000 0.00044 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000044 0.000006 NO RMS Displacement 0.000008 0.000004 NO Predicted change in Energy=-1.518624D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.175722 5.357356 7.775165 2 9 0 0.039446 7.367814 1.070415 3 9 0 2.829074 10.167613 4.825044 4 8 0 2.569174 5.935563 5.052243 5 1 0 1.619623 5.752493 5.047904 6 7 0 4.946169 6.168440 1.651972 7 7 0 4.798967 8.214941 2.636067 8 7 0 4.641366 7.222426 3.555128 9 7 0 1.772987 7.738331 8.786676 10 7 0 0.083088 9.097200 16.079742 11 6 0 4.981699 7.522441 1.521321 12 6 0 4.720384 6.019758 2.946534 13 6 0 4.279577 7.531772 4.917463 14 6 0 2.759973 7.335102 5.157082 15 6 0 1.972626 8.099977 4.047857 16 6 0 1.291085 7.382830 3.062747 17 6 0 0.697460 8.074083 2.015376 18 6 0 0.724759 9.467972 1.939632 19 6 0 1.427048 10.159980 2.905568 20 6 0 2.046136 9.487034 3.924869 21 6 0 2.370491 7.854599 6.483709 22 6 0 2.086488 7.135467 7.626819 23 6 0 1.806260 5.512968 9.415986 24 6 0 1.626283 6.854229 9.786508 25 6 0 1.295650 7.315248 11.137501 26 6 0 1.202321 6.420534 12.213897 27 6 0 0.890381 6.872897 13.484826 28 6 0 0.665298 8.241040 13.701874 29 6 0 0.757355 9.145092 12.631495 30 6 0 1.069898 8.681468 11.365652 31 6 0 0.345400 8.711311 15.008046 32 1 0 5.156792 8.018859 0.576667 33 1 0 4.611067 5.090775 3.486780 34 1 0 1.257291 6.300163 3.066544 35 1 0 0.163404 9.958208 1.145385 36 1 0 2.317584 8.932552 6.595267 37 1 0 1.725691 4.634345 10.041603 38 1 0 1.378774 5.360164 12.066261 39 1 0 0.821061 6.176287 14.312912 40 1 0 0.583160 10.201984 12.801796 41 1 0 1.143618 9.372193 10.532947 42 1 0 4.565172 8.563842 5.111659 43 1 0 4.819199 6.868643 5.598064 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.318421 0.000000 3 F 5.680551 5.451434 0.000000 4 O 2.811305 4.930093 4.246106 0.000000 5 H 2.811286 4.574565 4.583200 0.967046 0.000000 6 N 6.769544 5.084548 5.526650 4.155259 4.771925 7 N 6.438753 5.081528 3.533416 4.000681 4.689225 8 N 5.231310 5.231883 3.683913 2.862054 3.676957 9 N 2.618089 7.917268 4.765633 4.222544 4.236211 10 N 9.345135 15.108692 11.634193 11.738071 11.629680 11 C 7.188301 4.965188 4.748191 4.561345 5.183923 12 C 5.498160 5.219986 4.930574 3.011446 3.755250 13 C 4.161821 5.727597 3.010009 2.343401 3.202842 14 C 3.332745 4.909499 2.852743 1.416370 1.953706 15 C 4.632067 3.624694 2.369101 2.459542 2.575924 16 C 5.204999 2.352915 3.636772 2.772397 2.589746 17 C 6.537664 1.350832 4.101327 4.159224 3.928918 18 C 7.283949 2.373996 3.639126 5.056494 4.926147 19 C 6.880312 3.617930 2.376998 4.874255 4.904348 20 C 5.647639 4.082377 1.373497 3.762644 3.922999 21 C 2.818159 5.913922 2.882967 2.402347 2.654088 22 C 1.786519 6.872466 4.194673 2.881180 2.963339 23 C 1.689085 8.729870 6.617297 4.450042 4.378623 24 C 2.566712 8.874238 6.086160 4.913884 4.865001 25 C 3.989131 10.145296 7.094680 6.368340 6.295264 26 C 4.666925 11.243967 8.442871 7.307035 7.209151 27 C 6.045592 12.453378 9.466019 8.649011 8.542174 28 C 6.761870 12.677064 9.337650 9.151835 9.055097 29 C 6.320020 11.718902 8.141145 8.427860 8.352489 30 C 5.016389 10.429737 6.934181 7.046059 6.985343 31 C 8.180077 14.005575 10.582201 10.572037 10.468174 32 H 8.233393 5.182169 5.299446 5.573748 6.135140 33 H 4.938848 5.650083 5.544433 2.708074 3.438563 34 H 4.889122 2.570517 4.529900 2.407689 2.087347 35 H 8.316926 2.594442 4.548575 6.101880 5.919313 36 H 3.767534 6.177564 2.218262 3.380261 3.604754 37 H 2.421159 9.528771 7.684205 5.224782 5.118450 38 H 4.364475 11.257579 8.811933 7.137548 7.033439 39 H 6.726655 13.318948 10.487251 9.427292 9.309010 40 H 7.160565 12.081119 8.286971 9.066542 8.999726 41 H 4.978907 9.735308 6.004466 6.624255 6.588968 42 H 4.804715 6.184200 2.380813 3.300817 4.072346 43 H 3.743225 6.602637 3.929550 2.496232 3.433038 6 7 8 9 10 6 N 0.000000 7 N 2.275583 0.000000 8 N 2.196769 1.361836 0.000000 9 N 7.964775 6.871223 5.988560 0.000000 10 N 15.504443 14.274113 13.459519 7.608620 0.000000 11 C 1.360754 1.324993 2.083796 7.945302 15.440981 12 C 1.322488 2.218422 1.350201 6.763720 14.263812 13 C 3.600896 2.437469 1.443102 4.614809 12.027367 14 C 4.292592 3.359632 2.473579 3.782947 11.383111 15 C 4.279376 3.161419 2.852201 4.756790 12.220109 16 C 4.101789 3.630386 3.390067 5.755169 13.184858 17 C 4.670660 4.150597 4.318629 6.864401 14.114908 18 C 5.365628 4.319059 4.795009 7.139500 14.159517 19 C 5.467002 3.902005 4.402612 6.369575 13.285127 20 C 4.958762 3.295043 3.464156 5.173948 12.318542 21 C 5.729130 4.564174 3.759402 2.382055 9.942843 22 C 6.694155 5.781903 4.807664 1.344246 8.905837 23 C 8.400511 7.888235 6.731250 2.312873 7.760264 24 C 8.812640 7.940168 6.932272 1.342692 6.856907 25 C 10.228231 9.238888 8.288233 2.435822 5.391791 26 C 11.208666 10.387039 9.351167 3.715924 4.833424 27 C 12.528452 11.609207 10.620309 4.858043 3.511814 28 C 12.954600 11.812704 10.945462 5.063483 2.593499 29 C 12.122564 10.821663 10.057963 4.218189 3.513878 30 C 10.756224 9.504170 8.711399 2.834600 4.834178 31 C 14.353327 13.158515 12.322396 6.456790 1.168867 32 H 2.150510 2.099433 3.125892 8.884429 16.347803 33 H 2.154107 3.243368 2.132962 6.569105 13.969135 34 H 3.952996 4.049092 3.541362 5.920657 13.362092 35 H 6.123219 5.171997 5.774384 8.118371 14.959372 36 H 6.243872 4.727313 4.191293 2.554412 9.745530 37 H 9.116514 8.781096 7.567938 3.348404 7.685984 38 H 11.037982 10.429575 9.303328 4.070229 5.634915 39 H 13.316004 12.503141 11.463815 5.821119 3.492567 40 H 12.634236 11.183176 10.528422 4.858649 3.495075 41 H 10.178170 8.778469 8.096029 2.472867 5.653962 42 H 4.225228 2.510966 2.056208 4.688658 11.860539 43 H 4.009744 3.253668 2.080955 4.494776 11.715921 11 12 13 14 15 11 C 0.000000 12 C 2.087480 0.000000 13 C 3.467974 2.522907 0.000000 14 C 4.264964 3.234171 1.550900 0.000000 15 C 3.971329 3.618066 2.530038 1.560554 0.000000 16 C 4.002014 3.692095 3.520403 2.558544 1.396151 17 C 4.347770 4.612074 4.641958 3.830192 2.399521 18 C 4.699107 5.372993 5.025244 4.363853 2.805921 19 C 4.637704 5.290480 4.369453 3.850447 2.417869 20 C 4.272493 4.486731 3.129944 2.580451 1.394438 21 C 5.617297 4.626040 2.490372 1.476994 2.480298 22 C 6.768242 5.485188 3.508176 2.567691 3.708397 23 C 8.743405 7.113562 5.516301 4.729482 5.961300 24 C 8.945314 7.553479 5.586289 4.790415 5.882513 25 C 10.300524 8.972126 6.902142 6.157114 7.164995 26 C 11.394256 9.920756 7.996392 7.284322 8.372461 27 C 12.660420 11.245104 9.236908 8.547533 9.577753 28 C 12.942703 11.707056 9.525331 8.844312 9.743154 29 C 11.996418 10.921163 8.632215 7.946911 8.732010 30 C 10.656283 9.554700 7.294037 6.573842 7.396159 31 C 14.310850 13.109730 10.894444 10.235507 11.097177 32 H 1.081416 3.130994 4.455252 5.214640 4.711121 33 H 3.148555 1.080197 2.848720 3.354617 4.041222 34 H 4.213418 3.476498 3.751929 2.774797 2.171177 35 H 5.412047 6.286620 6.087614 5.451291 3.892384 36 H 5.901766 5.250816 2.937112 2.194523 2.702124 37 H 9.567543 7.824804 6.416714 5.676475 6.927956 38 H 11.351311 9.735032 8.014727 7.317435 8.494354 39 H 13.518425 12.017644 10.103124 9.430347 10.507047 40 H 12.400654 11.477536 9.108031 8.449804 9.109364 41 H 9.968041 9.032483 6.689921 5.971789 6.660494 42 H 3.761454 3.344282 1.088322 2.184173 2.840448 43 H 4.132032 2.785854 1.092772 2.156956 3.467320 16 17 18 19 20 16 C 0.000000 17 C 1.388239 0.000000 18 C 2.435145 1.396212 0.000000 19 C 2.784915 2.382374 1.380260 0.000000 20 C 2.396045 2.731579 2.384862 1.369343 0.000000 21 C 3.618102 4.776317 5.095099 4.359811 3.052493 22 C 4.639462 5.856509 6.295950 5.645595 4.385878 23 C 6.642698 7.909348 8.526873 8.007750 6.782559 24 C 6.752832 7.920938 8.319727 7.636427 6.439468 25 C 8.075038 9.173158 9.463664 8.710596 7.569805 26 C 9.202034 10.344029 10.727323 10.033889 8.878256 27 C 10.442237 11.533792 11.834414 11.091150 9.978089 28 C 10.692013 11.687735 11.826209 10.991943 9.952338 29 C 9.744299 10.670175 10.696787 9.801640 8.808134 30 C 8.406760 9.377382 9.465070 8.595729 7.547663 31 C 12.056092 13.013051 13.095797 12.236771 11.239709 32 H 4.639916 4.685998 4.858036 4.890723 4.800227 33 H 4.056551 5.136290 6.054495 6.014368 5.108609 34 H 1.083201 2.136623 3.404194 3.866900 3.393397 35 H 3.403015 2.142901 1.089164 2.176179 3.390017 36 H 3.991745 4.933272 4.949616 3.989174 2.740832 37 H 7.513154 8.792576 9.487242 9.030217 7.814456 38 H 9.228333 10.433113 10.947623 10.342092 9.151978 39 H 11.324437 12.443725 12.804004 12.098120 10.971476 40 H 10.163556 10.994903 10.887858 9.932233 9.025037 41 H 7.731959 8.627466 8.604050 7.673190 6.670414 42 H 4.038871 4.978558 5.062409 4.154795 2.933650 43 H 4.374907 5.592627 6.074955 5.439588 4.164785 21 22 23 24 25 21 C 0.000000 22 C 1.380040 0.000000 23 C 3.794713 2.431491 0.000000 24 C 3.530307 2.226015 1.403090 0.000000 25 C 4.806659 3.603143 2.544121 1.465278 0.000000 26 C 6.021314 4.725903 3.002786 2.502009 1.402801 27 C 7.222888 5.984636 4.386764 3.770869 2.422778 28 C 7.426906 6.336274 5.207015 4.263429 2.798293 29 C 6.485589 5.554455 4.963066 3.754603 2.422831 30 C 5.119436 4.171624 3.792469 2.478318 1.403415 31 C 8.803367 7.745785 6.605653 5.688047 4.222924 32 H 6.533269 7.740271 9.779525 9.931869 11.266530 33 H 4.651933 5.262526 6.572722 7.190638 8.629820 34 H 3.915673 4.709714 6.421562 6.752856 8.134631 35 H 6.147691 7.326330 9.532155 9.297511 10.397577 36 H 1.085001 2.084951 4.462226 3.870574 4.928683 37 H 4.841944 3.495278 1.081604 2.236704 2.927998 38 H 6.194401 4.833343 2.688876 2.736926 2.166070 39 H 8.155605 6.872057 5.038898 4.647184 3.406714 40 H 6.973019 6.200316 5.911561 4.624666 3.407457 41 H 4.494957 3.786493 4.071894 2.670258 2.149331 42 H 2.683686 3.809220 5.953709 5.780489 6.968467 43 H 2.784358 3.413906 5.048979 5.266686 6.580290 26 27 28 29 30 26 C 0.000000 27 C 1.384630 0.000000 28 C 2.411786 1.403421 0.000000 29 C 2.792060 2.430790 1.404099 0.000000 30 C 2.418446 2.791784 2.411558 1.383832 0.000000 31 C 3.713387 2.448871 1.424632 2.450687 3.713869 32 H 12.394257 13.643169 13.874219 12.881861 11.556122 33 H 9.463105 10.815747 11.394797 10.719813 9.354655 34 H 9.148310 10.440462 10.827174 9.991589 8.636025 35 H 11.666466 12.740072 12.683295 11.530163 10.339519 36 H 6.254842 7.331106 7.328854 6.238232 4.937239 37 H 2.860638 4.191019 5.246930 5.290752 4.308408 38 H 1.085042 2.130543 3.388764 3.877026 3.408419 39 H 2.147296 1.084341 2.158896 3.412480 3.876105 40 H 3.876642 3.412292 2.159209 1.084604 2.147415 41 H 3.397253 3.876107 3.398587 2.145852 1.084404 42 H 8.145201 9.299102 9.439545 8.448980 7.165417 43 H 7.553267 8.811166 9.209240 8.435043 7.113977 31 32 33 34 35 31 C 0.000000 32 H 15.228056 0.000000 33 H 12.807957 4.164163 0.000000 34 H 12.216573 4.935535 3.589850 0.000000 35 H 13.919815 5.386877 6.996838 4.274194 0.000000 36 H 8.643686 6.717104 5.448119 4.528308 5.949258 37 H 6.572094 10.621318 7.176310 7.186501 10.484606 38 H 4.577351 12.383572 9.172120 9.049490 11.911535 39 H 2.671294 14.521641 11.521615 11.255507 13.715655 40 H 2.673233 13.233969 11.363011 10.509700 11.666514 41 H 4.593521 10.819639 8.944395 8.074494 9.456772 42 H 10.759493 4.605777 3.834649 4.499868 6.086966 43 H 10.581024 5.162499 2.767969 4.406694 7.144802 36 37 38 39 40 36 H 0.000000 37 H 5.540953 0.000000 38 H 6.601144 2.178625 0.000000 39 H 8.330583 4.630337 2.454494 0.000000 40 H 6.568158 6.318438 4.961575 4.306541 0.000000 41 H 4.132409 4.798691 4.301480 4.960443 2.479989 42 H 2.718215 6.914329 8.293562 10.216742 8.813520 43 H 3.392965 5.857211 7.479947 9.613170 8.997163 41 42 43 41 H 0.000000 42 H 6.461488 0.000000 43 H 6.643096 1.781802 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): 0.3450180 0.0570255 0.0542938 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2809.4502558672 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-17377.chk" B after Tr= 0.000006 -0.000004 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= 37002432. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 727. Iteration 1 A*A^-1 deviation from orthogonality is 3.30D-15 for 2300 2121. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 727. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 1997 761. Error on total polarization charges = 0.00971 SCF Done: E(RM06L) = -1754.61736568 A.U. after 4 cycles NFock= 4 Conv=0.73D-08 -V/T= 2.0065 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000001181 0.000000200 0.000000421 2 9 0.000002011 0.000000036 -0.000000713 3 9 0.000002014 -0.000000908 -0.000000319 4 8 -0.000000138 -0.000000616 0.000000301 5 1 -0.000000383 -0.000000059 0.000000091 6 7 0.000000770 -0.000002437 0.000001301 7 7 0.000000548 -0.000002135 0.000000511 8 7 0.000001851 -0.000002089 0.000001146 9 7 -0.000000513 0.000000635 -0.000000235 10 7 -0.000002521 0.000002864 -0.000001049 11 6 0.000003027 -0.000002623 0.000001211 12 6 0.000000132 -0.000002109 0.000001087 13 6 0.000000661 -0.000001481 0.000000940 14 6 0.000000536 -0.000000612 0.000000298 15 6 0.000001303 -0.000000384 -0.000000220 16 6 0.000001287 -0.000000260 -0.000000247 17 6 0.000002079 -0.000000060 -0.000000603 18 6 0.000002853 -0.000000130 -0.000000798 19 6 0.000002725 -0.000000674 -0.000000830 20 6 0.000002358 -0.000000364 -0.000000304 21 6 0.000000340 -0.000000179 -0.000000069 22 6 -0.000000714 0.000000167 -0.000000006 23 6 -0.000002319 0.000000592 0.000000265 24 6 -0.000001301 0.000000900 0.000000109 25 6 -0.000001672 0.000001325 -0.000000249 26 6 -0.000002558 0.000001545 -0.000000115 27 6 -0.000002775 0.000001992 -0.000000337 28 6 -0.000002113 0.000002105 -0.000000699 29 6 -0.000001248 0.000001806 -0.000000767 30 6 -0.000001026 0.000001383 -0.000000621 31 6 -0.000002329 0.000002537 -0.000000856 32 1 0.000002549 -0.000002807 0.000000982 33 1 -0.000000091 -0.000001972 0.000001382 34 1 0.000000688 -0.000000281 -0.000000099 35 1 0.000003359 -0.000000022 -0.000001173 36 1 0.000000852 -0.000000117 -0.000000174 37 1 -0.000002741 0.000000744 0.000000474 38 1 -0.000003057 0.000001358 0.000000122 39 1 -0.000003441 0.000002114 -0.000000195 40 1 -0.000000742 0.000001991 -0.000001070 41 1 -0.000000357 0.000001261 -0.000000734 42 1 0.000001193 -0.000001545 0.000000661 43 1 0.000000084 -0.000001692 0.000001180 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003441 RMS 0.000001425 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000582 RMS 0.000000095 Search for a local minimum. Step number 26 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 26 DE= 2.05D-11 DEPred=-1.52D-11 R=-1.35D+00 Trust test=-1.35D+00 RLast= 4.45D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 1 1 1 ITU= 0 1 0 -1 1 0 Eigenvalues --- 0.00243 0.00558 0.00699 0.00954 0.01137 Eigenvalues --- 0.01240 0.01521 0.01582 0.01680 0.01798 Eigenvalues --- 0.01805 0.01828 0.01975 0.02041 0.02047 Eigenvalues --- 0.02059 0.02120 0.02127 0.02138 0.02170 Eigenvalues --- 0.02172 0.02191 0.02206 0.02212 0.02245 Eigenvalues --- 0.02269 0.02286 0.02383 0.02434 0.02455 Eigenvalues --- 0.02464 0.02646 0.03602 0.04607 0.05276 Eigenvalues --- 0.05523 0.05875 0.06588 0.07076 0.07532 Eigenvalues --- 0.08499 0.08560 0.09211 0.12667 0.13395 Eigenvalues --- 0.15212 0.15452 0.15862 0.15982 0.16000 Eigenvalues --- 0.16003 0.16005 0.16033 0.16047 0.16149 Eigenvalues --- 0.16425 0.17497 0.20344 0.21559 0.22123 Eigenvalues --- 0.22911 0.23118 0.23361 0.23638 0.23927 Eigenvalues --- 0.24041 0.24194 0.24629 0.24953 0.24980 Eigenvalues --- 0.25038 0.25126 0.25851 0.26090 0.26265 Eigenvalues --- 0.26646 0.30737 0.32186 0.33957 0.34104 Eigenvalues --- 0.34259 0.34659 0.34856 0.35031 0.35100 Eigenvalues --- 0.35144 0.35186 0.35283 0.35471 0.35662 Eigenvalues --- 0.35857 0.36345 0.36809 0.37740 0.39676 Eigenvalues --- 0.40403 0.41403 0.41595 0.41846 0.42312 Eigenvalues --- 0.43360 0.43817 0.44423 0.45075 0.45379 Eigenvalues --- 0.45773 0.46478 0.46669 0.46825 0.48837 Eigenvalues --- 0.48950 0.50892 0.51176 0.51614 0.52232 Eigenvalues --- 0.53095 0.54170 0.54611 0.55102 0.56090 Eigenvalues --- 0.59022 0.65736 1.22475 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 26 25 24 23 22 21 20 19 18 17 RFO step: Lambda=-1.95512071D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.42828824D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000770 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 3.37603 0.00000 0.00000 0.00000 0.00000 3.37603 R2 3.19191 0.00000 0.00000 0.00000 0.00000 3.19191 R3 2.55270 -0.00000 0.00000 -0.00000 -0.00000 2.55270 R4 2.59553 -0.00000 0.00000 0.00000 0.00000 2.59553 R5 1.82745 0.00000 0.00000 -0.00000 -0.00000 1.82745 R6 2.67655 0.00000 0.00000 0.00000 0.00000 2.67655 R7 2.57145 -0.00000 0.00000 -0.00000 -0.00000 2.57145 R8 2.49914 -0.00000 0.00000 -0.00000 -0.00000 2.49914 R9 2.57350 0.00000 0.00000 0.00000 0.00000 2.57350 R10 2.50387 0.00000 0.00000 0.00000 0.00000 2.50387 R11 2.55151 -0.00000 0.00000 0.00000 0.00000 2.55151 R12 2.72707 0.00000 0.00000 -0.00000 -0.00000 2.72707 R13 2.54026 0.00000 0.00000 -0.00000 -0.00000 2.54026 R14 2.53732 0.00000 0.00000 0.00000 0.00000 2.53732 R15 2.20884 -0.00000 0.00000 0.00000 0.00000 2.20884 R16 2.04358 0.00000 0.00000 -0.00000 -0.00000 2.04358 R17 2.04128 0.00000 0.00000 -0.00000 -0.00000 2.04128 R18 2.93078 -0.00000 0.00000 -0.00000 -0.00000 2.93078 R19 2.05663 0.00000 0.00000 0.00000 0.00000 2.05663 R20 2.06504 0.00000 0.00000 0.00000 0.00000 2.06504 R21 2.94902 -0.00000 0.00000 -0.00000 -0.00000 2.94902 R22 2.79111 0.00000 0.00000 -0.00000 -0.00000 2.79111 R23 2.63834 -0.00000 0.00000 -0.00000 -0.00000 2.63834 R24 2.63511 -0.00000 0.00000 -0.00000 -0.00000 2.63511 R25 2.62339 -0.00000 0.00000 -0.00000 -0.00000 2.62339 R26 2.04695 0.00000 0.00000 -0.00000 -0.00000 2.04695 R27 2.63846 -0.00000 0.00000 -0.00000 -0.00000 2.63846 R28 2.60831 -0.00000 0.00000 -0.00000 -0.00000 2.60831 R29 2.05822 0.00000 0.00000 -0.00000 -0.00000 2.05822 R30 2.58768 -0.00000 0.00000 -0.00000 -0.00000 2.58768 R31 2.60790 0.00000 0.00000 0.00000 0.00000 2.60790 R32 2.05035 0.00000 0.00000 -0.00000 -0.00000 2.05035 R33 2.65145 0.00000 0.00000 0.00000 0.00000 2.65146 R34 2.04393 0.00000 0.00000 0.00000 0.00000 2.04394 R35 2.76897 -0.00000 0.00000 0.00000 0.00000 2.76897 R36 2.65091 0.00000 0.00000 -0.00000 -0.00000 2.65091 R37 2.65207 -0.00000 0.00000 0.00000 0.00000 2.65207 R38 2.61657 0.00000 0.00000 0.00000 0.00000 2.61657 R39 2.05043 0.00000 0.00000 0.00000 0.00000 2.05043 R40 2.65208 -0.00000 0.00000 0.00000 0.00000 2.65208 R41 2.04911 0.00000 0.00000 0.00000 0.00000 2.04911 R42 2.65336 -0.00000 0.00000 -0.00000 -0.00000 2.65336 R43 2.69216 0.00000 0.00000 -0.00000 -0.00000 2.69216 R44 2.61506 0.00000 0.00000 -0.00000 -0.00000 2.61506 R45 2.04961 0.00000 0.00000 -0.00000 -0.00000 2.04961 R46 2.04923 0.00000 0.00000 0.00000 0.00000 2.04923 A1 1.54884 0.00000 0.00000 0.00000 0.00000 1.54884 A2 1.89617 -0.00000 0.00000 0.00000 0.00000 1.89617 A3 1.78269 0.00000 0.00000 0.00000 0.00000 1.78269 A4 1.77505 -0.00000 0.00000 -0.00000 -0.00000 1.77505 A5 1.91581 -0.00000 0.00000 -0.00000 -0.00000 1.91581 A6 2.10585 0.00000 0.00000 -0.00000 -0.00000 2.10585 A7 2.25380 -0.00000 0.00000 -0.00000 -0.00000 2.25380 A8 1.95270 0.00000 0.00000 0.00000 0.00000 1.95270 A9 2.02158 -0.00000 0.00000 -0.00000 -0.00000 2.02158 A10 2.14702 0.00000 0.00000 0.00000 0.00000 2.14702 A11 2.11453 0.00000 0.00000 -0.00000 -0.00000 2.11453 A12 1.92952 0.00000 0.00000 0.00000 0.00000 1.92952 A13 2.21873 0.00000 0.00000 0.00000 0.00000 2.21873 A14 2.13493 -0.00000 0.00000 -0.00000 -0.00000 2.13493 A15 1.94369 -0.00000 0.00000 -0.00000 -0.00000 1.94369 A16 1.88172 0.00000 0.00000 0.00000 0.00000 1.88172 A17 1.91143 0.00000 0.00000 0.00000 0.00000 1.91143 A18 1.92816 0.00000 0.00000 0.00000 0.00000 1.92816 A19 1.88669 0.00000 0.00000 -0.00000 -0.00000 1.88669 A20 1.91213 -0.00000 0.00000 0.00000 0.00000 1.91213 A21 1.81920 0.00000 0.00000 0.00000 0.00000 1.81920 A22 1.94306 -0.00000 0.00000 -0.00000 -0.00000 1.94306 A23 1.95898 0.00000 0.00000 0.00000 0.00000 1.95898 A24 1.89904 -0.00000 0.00000 -0.00000 -0.00000 1.89903 A25 1.93109 -0.00000 0.00000 0.00000 0.00000 1.93109 A26 1.91027 0.00000 0.00000 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2.09199 A64 2.09355 -0.00000 0.00000 -0.00000 -0.00000 2.09355 A65 2.09395 0.00000 0.00000 0.00000 0.00000 2.09395 A66 2.09569 -0.00000 0.00000 0.00000 0.00000 2.09569 A67 2.09027 0.00000 0.00000 0.00000 0.00000 2.09027 A68 2.09115 -0.00000 0.00000 -0.00000 -0.00000 2.09115 A69 2.10177 -0.00000 0.00000 -0.00000 -0.00000 2.10177 A70 2.10736 -0.00000 0.00000 -0.00000 -0.00000 2.10736 A71 2.07637 0.00000 0.00000 -0.00000 -0.00000 2.07637 A72 2.09945 0.00000 0.00000 0.00000 0.00000 2.09945 A73 3.14162 -0.00000 0.00000 -0.00000 -0.00000 3.14162 A74 3.14176 -0.00000 0.00000 0.00000 0.00000 3.14176 D1 -0.01463 0.00000 0.00000 0.00001 0.00001 -0.01462 D2 3.06954 0.00000 0.00000 0.00000 0.00000 3.06954 D3 0.00537 -0.00000 0.00000 -0.00001 -0.00001 0.00536 D4 3.13754 -0.00000 0.00000 -0.00000 -0.00000 3.13754 D5 -2.98226 0.00000 0.00000 0.00000 0.00000 -2.98226 D6 -0.93788 -0.00000 0.00000 0.00000 0.00000 -0.93788 D7 1.21037 0.00000 0.00000 0.00000 0.00000 1.21037 D8 0.00321 -0.00000 0.00000 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D82 -3.08157 0.00000 0.00000 -0.00000 -0.00000 -3.08157 D83 3.14027 0.00000 0.00000 0.00000 0.00000 3.14027 D84 0.00436 0.00000 0.00000 -0.00000 -0.00000 0.00436 D85 0.00164 -0.00000 0.00000 -0.00000 -0.00000 0.00164 D86 -3.13427 -0.00000 0.00000 -0.00000 -0.00000 -3.13427 D87 -3.14043 -0.00000 0.00000 -0.00000 -0.00000 -3.14043 D88 0.00154 -0.00000 0.00000 -0.00000 -0.00000 0.00154 D89 -0.00174 0.00000 0.00000 0.00000 0.00000 -0.00174 D90 3.14023 0.00000 0.00000 0.00000 0.00000 3.14023 D91 -0.00064 0.00000 0.00000 0.00000 0.00000 -0.00064 D92 -3.14017 0.00000 0.00000 0.00000 0.00000 -3.14017 D93 3.13538 0.00000 0.00000 0.00000 0.00000 3.13538 D94 -0.00415 0.00000 0.00000 0.00000 0.00000 -0.00415 D95 -0.00030 0.00000 0.00000 0.00000 0.00000 -0.00030 D96 -3.14048 0.00000 0.00000 -0.00000 -0.00000 -3.14048 D97 3.13924 0.00000 0.00000 0.00000 0.00000 3.13924 D98 -0.00094 0.00000 0.00000 -0.00000 -0.00000 -0.00094 D99 0.00020 -0.00000 0.00000 -0.00000 -0.00000 0.00020 D100 -3.14138 -0.00000 0.00000 -0.00000 -0.00000 -3.14138 D101 3.14039 -0.00000 0.00000 -0.00000 -0.00000 3.14039 D102 -0.00120 -0.00000 0.00000 0.00000 0.00000 -0.00120 D103 0.00082 0.00000 0.00000 0.00000 0.00000 0.00082 D104 -3.14114 0.00000 0.00000 0.00000 0.00000 -3.14114 D105 -3.14078 0.00000 0.00000 -0.00000 -0.00000 -3.14078 D106 0.00044 -0.00000 0.00000 -0.00000 -0.00000 0.00044 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000045 0.000006 NO RMS Displacement 0.000008 0.000004 NO Predicted change in Energy=-2.782604D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.175737 5.357357 7.775167 2 9 0 0.039442 7.367820 1.070415 3 9 0 2.829071 10.167616 4.825045 4 8 0 2.569176 5.935567 5.052239 5 1 0 1.619626 5.752495 5.047899 6 7 0 4.946175 6.168424 1.651982 7 7 0 4.798955 8.214933 2.636058 8 7 0 4.641364 7.222425 3.555129 9 7 0 1.772989 7.738331 8.786676 10 7 0 0.083084 9.097196 16.079742 11 6 0 4.981708 7.522424 1.521321 12 6 0 4.720383 6.019752 2.946543 13 6 0 4.279574 7.531781 4.917461 14 6 0 2.759972 7.335106 5.157080 15 6 0 1.972623 8.099981 4.047856 16 6 0 1.291082 7.382835 3.062746 17 6 0 0.697457 8.074088 2.015376 18 6 0 0.724756 9.467978 1.939633 19 6 0 1.427045 10.159984 2.905569 20 6 0 2.046133 9.487038 3.924869 21 6 0 2.370488 7.854601 6.483707 22 6 0 2.086491 7.135468 7.626818 23 6 0 1.806265 5.512968 9.415985 24 6 0 1.626287 6.854229 9.786508 25 6 0 1.295652 7.315247 11.137501 26 6 0 1.202322 6.420532 12.213896 27 6 0 0.890380 6.872894 13.484825 28 6 0 0.665296 8.241038 13.701873 29 6 0 0.757355 9.145090 12.631495 30 6 0 1.069900 8.681467 11.365652 31 6 0 0.345397 8.711308 15.008045 32 1 0 5.156804 8.018835 0.576663 33 1 0 4.611065 5.090773 3.486796 34 1 0 1.257289 6.300168 3.066543 35 1 0 0.163400 9.958214 1.145387 36 1 0 2.317577 8.932554 6.595266 37 1 0 1.725698 4.634344 10.041602 38 1 0 1.378775 5.360163 12.066260 39 1 0 0.821059 6.176285 14.312910 40 1 0 0.583160 10.201982 12.801797 41 1 0 1.143621 9.372193 10.532947 42 1 0 4.565166 8.563853 5.111649 43 1 0 4.819199 6.868659 5.598068 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.318429 0.000000 3 F 5.680550 5.451434 0.000000 4 O 2.811309 4.930093 4.246105 0.000000 5 H 2.811296 4.574563 4.583200 0.967046 0.000000 6 N 6.769531 5.084565 5.526663 4.155249 4.771916 7 N 6.438746 5.081516 3.533424 4.000669 4.689212 8 N 5.231302 5.231886 3.683918 2.862046 3.676950 9 N 2.618089 7.917268 4.765632 4.222546 4.236215 10 N 9.345135 15.108690 11.634192 11.738074 11.629684 11 C 7.188294 4.965200 4.748209 4.561338 5.183917 12 C 5.498145 5.219995 4.930579 3.011434 3.755238 13 C 4.161818 5.727597 3.010005 2.343401 3.202842 14 C 3.332746 4.909499 2.852742 1.416370 1.953706 15 C 4.632071 3.624694 2.369101 2.459542 2.575924 16 C 5.205005 2.352915 3.636773 2.772397 2.589745 17 C 6.537670 1.350832 4.101327 4.159224 3.928917 18 C 7.283955 2.373996 3.639126 5.056493 4.926147 19 C 6.880315 3.617929 2.376999 4.874254 4.904347 20 C 5.647641 4.082377 1.373497 3.762643 3.922999 21 C 2.818159 5.913921 2.882966 2.402347 2.654090 22 C 1.786519 6.872468 4.194673 2.881182 2.963343 23 C 1.689086 8.729873 6.617297 4.450046 4.378629 24 C 2.566712 8.874239 6.086159 4.913887 4.865006 25 C 3.989132 10.145296 7.094679 6.368343 6.295269 26 C 4.666925 11.243967 8.442870 7.307039 7.209156 27 C 6.045593 12.453377 9.466018 8.649014 8.542179 28 C 6.761871 12.677063 9.337649 9.151838 9.055102 29 C 6.320020 11.718902 8.141144 8.427862 8.352494 30 C 5.016390 10.429737 6.934180 7.046062 6.985348 31 C 8.180077 14.005574 10.582200 10.572039 10.468178 32 H 8.233388 5.182182 5.299468 5.573742 6.135134 33 H 4.938827 5.650095 5.544434 2.708062 3.438550 34 H 4.889128 2.570517 4.529899 2.407689 2.087344 35 H 8.316932 2.594442 4.548575 6.101880 5.919313 36 H 3.767534 6.177561 2.218262 3.380261 3.604755 37 H 2.421160 9.528775 7.684204 5.224786 5.118456 38 H 4.364475 11.257580 8.811933 7.137552 7.033444 39 H 6.726655 13.318947 10.487250 9.427295 9.309014 40 H 7.160566 12.081118 8.286969 9.066543 8.999730 41 H 4.978907 9.735309 6.004464 6.624256 6.588972 42 H 4.804718 6.184193 2.380804 3.300817 4.072346 43 H 3.743219 6.602642 3.929541 2.496237 3.433042 6 7 8 9 10 6 N 0.000000 7 N 2.275583 0.000000 8 N 2.196769 1.361836 0.000000 9 N 7.964771 6.871224 5.988558 0.000000 10 N 15.504439 14.274118 13.459518 7.608620 0.000000 11 C 1.360754 1.324993 2.083796 7.945305 15.440986 12 C 1.322488 2.218422 1.350201 6.763712 14.263804 13 C 3.600897 2.437469 1.443102 4.614808 12.027367 14 C 4.292592 3.359628 2.473577 3.782947 11.383111 15 C 4.279385 3.161414 2.852203 4.756790 12.220109 16 C 4.101799 3.630375 3.390068 5.755170 13.184857 17 C 4.670677 4.150587 4.318631 6.864402 14.114907 18 C 5.365648 4.319054 4.795013 7.139500 14.159516 19 C 5.467021 3.902005 4.402616 6.369575 13.285126 20 C 4.958776 3.295044 3.464160 5.173949 12.318541 21 C 5.729130 4.564175 3.759401 2.382055 9.942843 22 C 6.694150 5.781902 4.807660 1.344246 8.905837 23 C 8.400501 7.888233 6.731246 2.312873 7.760264 24 C 8.812633 7.940168 6.932269 1.342692 6.856907 25 C 10.228225 9.238890 8.288231 2.435822 5.391791 26 C 11.208659 10.387041 9.351165 3.715924 4.833424 27 C 12.528445 11.609211 10.620307 4.858043 3.511814 28 C 12.954595 11.812708 10.945461 5.063483 2.593499 29 C 12.122561 10.821667 10.057962 4.218189 3.513878 30 C 10.756221 9.504173 8.711397 2.834600 4.834178 31 C 14.353322 13.158520 12.322395 6.456790 1.168867 32 H 2.150510 2.099433 3.125892 8.884435 16.347811 33 H 2.154107 3.243367 2.132962 6.569091 13.969120 34 H 3.953002 4.049079 3.541361 5.920657 13.362091 35 H 6.123242 5.171992 5.774389 8.118371 14.959370 36 H 6.243877 4.727319 4.191296 2.554412 9.745530 37 H 9.116502 8.781094 7.567933 3.348404 7.685984 38 H 11.037972 10.429576 9.303326 4.070229 5.634915 39 H 13.315996 12.503145 11.463813 5.821119 3.492567 40 H 12.634234 11.183181 10.528421 4.858649 3.495075 41 H 10.178168 8.778472 8.096028 2.472867 5.653962 42 H 4.225228 2.510967 2.056208 4.688663 11.860547 43 H 4.009744 3.253669 2.080956 4.494769 11.715915 11 12 13 14 15 11 C 0.000000 12 C 2.087480 0.000000 13 C 3.467975 2.522907 0.000000 14 C 4.264967 3.234168 1.550900 0.000000 15 C 3.971340 3.618069 2.530037 1.560554 0.000000 16 C 4.002025 3.692100 3.520403 2.558544 1.396151 17 C 4.347785 4.612083 4.641957 3.830192 2.399520 18 C 4.699128 5.373003 5.025242 4.363853 2.805921 19 C 4.637726 5.290489 4.369449 3.850446 2.417868 20 C 4.272511 4.486737 3.129941 2.580450 1.394438 21 C 5.617303 4.626036 2.490371 1.476994 2.480298 22 C 6.768243 5.485179 3.508175 2.567691 3.708398 23 C 8.743402 7.113550 5.516302 4.729484 5.961302 24 C 8.945314 7.553469 5.586289 4.790416 5.882514 25 C 10.300526 8.972117 6.902142 6.157114 7.164995 26 C 11.394256 9.920746 7.996394 7.284323 8.372462 27 C 12.660422 11.245095 9.236909 8.547534 9.577754 28 C 12.942707 11.707048 9.525332 8.844312 9.743154 29 C 11.996423 10.921155 8.632214 7.946911 8.732009 30 C 10.656288 9.554692 7.294035 6.573842 7.396159 31 C 14.310855 13.109722 10.894445 10.235508 11.097177 32 H 1.081416 3.130994 4.455253 5.214644 4.711133 33 H 3.148555 1.080197 2.848720 3.354612 4.041225 34 H 4.213422 3.476500 3.751930 2.774797 2.171177 35 H 5.412070 6.286632 6.087612 5.451290 3.892383 36 H 5.901777 5.250816 2.937112 2.194523 2.702122 37 H 9.567539 7.824791 6.416716 5.676477 6.927958 38 H 11.351310 9.735021 8.014729 7.317436 8.494355 39 H 13.518426 12.017634 10.103126 9.430348 10.507047 40 H 12.400661 11.477530 9.108029 8.449804 9.109363 41 H 9.968047 9.032475 6.689918 5.971789 6.660493 42 H 3.761454 3.344283 1.088322 2.184172 2.840442 43 H 4.132031 2.785856 1.092772 2.156956 3.467319 16 17 18 19 20 16 C 0.000000 17 C 1.388239 0.000000 18 C 2.435145 1.396212 0.000000 19 C 2.784914 2.382374 1.380259 0.000000 20 C 2.396045 2.731579 2.384862 1.369342 0.000000 21 C 3.618101 4.776316 5.095099 4.359810 3.052492 22 C 4.639463 5.856510 6.295951 5.645596 4.385879 23 C 6.642700 7.909350 8.526876 8.007752 6.782561 24 C 6.752833 7.920939 8.319729 7.636428 6.439469 25 C 8.075039 9.173159 9.463665 8.710596 7.569806 26 C 9.202034 10.344030 10.727323 10.033890 8.878257 27 C 10.442237 11.533792 11.834414 11.091150 9.978089 28 C 10.692013 11.687734 11.826209 10.991942 9.952338 29 C 9.744299 10.670175 10.696786 9.801639 8.808134 30 C 8.406760 9.377382 9.465071 8.595729 7.547664 31 C 12.056091 13.013050 13.095796 12.236770 11.239709 32 H 4.639926 4.686014 4.858061 4.890749 4.800248 33 H 4.056557 5.136300 6.054505 6.014375 5.108613 34 H 1.083201 2.136624 3.404194 3.866900 3.393397 35 H 3.403015 2.142901 1.089164 2.176178 3.390017 36 H 3.991743 4.933269 4.949614 3.989172 2.740831 37 H 7.513157 8.792579 9.487244 9.030219 7.814457 38 H 9.228334 10.433114 10.947624 10.342092 9.151979 39 H 11.324437 12.443725 12.804004 12.098120 10.971477 40 H 10.163555 10.994903 10.887857 9.932232 9.025036 41 H 7.731959 8.627466 8.604050 7.673190 6.670413 42 H 4.038865 4.978549 5.062398 4.154783 2.933640 43 H 4.374911 5.592630 6.074954 5.439584 4.164780 21 22 23 24 25 21 C 0.000000 22 C 1.380040 0.000000 23 C 3.794714 2.431492 0.000000 24 C 3.530308 2.226015 1.403090 0.000000 25 C 4.806659 3.603143 2.544121 1.465278 0.000000 26 C 6.021314 4.725904 3.002786 2.502009 1.402801 27 C 7.222888 5.984636 4.386764 3.770869 2.422778 28 C 7.426906 6.336274 5.207015 4.263429 2.798293 29 C 6.485588 5.554455 4.963066 3.754603 2.422831 30 C 5.119435 4.171624 3.792469 2.478319 1.403415 31 C 8.803367 7.745785 6.605653 5.688047 4.222924 32 H 6.533276 7.740274 9.779524 9.931873 11.266535 33 H 4.651925 5.262512 6.572704 7.190622 8.629805 34 H 3.915672 4.709715 6.421564 6.752857 8.134631 35 H 6.147690 7.326331 9.532157 9.297512 10.397577 36 H 1.085001 2.084951 4.462227 3.870574 4.928683 37 H 4.841945 3.495279 1.081604 2.236704 2.927998 38 H 6.194402 4.833344 2.688876 2.736926 2.166070 39 H 8.155605 6.872058 5.038898 4.647184 3.406714 40 H 6.973019 6.200316 5.911561 4.624666 3.407457 41 H 4.494956 3.786492 4.071894 2.670258 2.149331 42 H 2.683690 3.809224 5.953717 5.780495 6.968474 43 H 2.784354 3.413900 5.048977 5.266681 6.580285 26 27 28 29 30 26 C 0.000000 27 C 1.384630 0.000000 28 C 2.411786 1.403421 0.000000 29 C 2.792060 2.430790 1.404099 0.000000 30 C 2.418446 2.791784 2.411558 1.383832 0.000000 31 C 3.713387 2.448871 1.424632 2.450687 3.713869 32 H 12.394260 13.643174 13.874226 12.881870 11.556130 33 H 9.463089 10.815731 11.394782 10.719799 9.354640 34 H 9.148310 10.440462 10.827173 9.991588 8.636024 35 H 11.666466 12.740072 12.683294 11.530162 10.339519 36 H 6.254842 7.331106 7.328854 6.238231 4.937239 37 H 2.860638 4.191019 5.246930 5.290752 4.308409 38 H 1.085042 2.130543 3.388764 3.877026 3.408419 39 H 2.147296 1.084341 2.158896 3.412480 3.876105 40 H 3.876642 3.412292 2.159209 1.084604 2.147415 41 H 3.397253 3.876107 3.398587 2.145852 1.084404 42 H 8.145210 9.299111 9.439552 8.448985 7.165422 43 H 7.553264 8.811162 9.209234 8.435035 7.113968 31 32 33 34 35 31 C 0.000000 32 H 15.228064 0.000000 33 H 12.807942 4.164162 0.000000 34 H 12.216572 4.935538 3.589856 0.000000 35 H 13.919813 5.386903 6.996850 4.274194 0.000000 36 H 8.643686 6.717118 5.448114 4.528306 5.949255 37 H 6.572094 10.621315 7.176291 7.186503 10.484609 38 H 4.577351 12.383573 9.172103 9.049491 11.911536 39 H 2.671294 14.521644 11.521598 11.255506 13.715655 40 H 2.673233 13.233981 11.362997 10.509699 11.666513 41 H 4.593521 10.819649 8.944382 8.074494 9.456773 42 H 10.759501 4.605776 3.834649 4.499865 6.086955 43 H 10.581018 5.162498 2.767971 4.406700 7.144801 36 37 38 39 40 36 H 0.000000 37 H 5.540953 0.000000 38 H 6.601144 2.178625 0.000000 39 H 8.330584 4.630337 2.454494 0.000000 40 H 6.568156 6.318438 4.961575 4.306541 0.000000 41 H 4.132407 4.798692 4.301480 4.960443 2.479989 42 H 2.718219 6.914337 8.293572 10.216752 8.813524 43 H 3.392960 5.857210 7.479946 9.613168 8.997154 41 42 43 41 H 0.000000 42 H 6.461490 0.000000 43 H 6.643086 1.781802 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): 0.3450174 0.0570255 0.0542938 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2809.4501071749 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-17377.chk" B after Tr= 0.000003 -0.000001 0.000000 Rot= 1.000000 -0.000000 -0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37002432. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1478. Iteration 1 A*A^-1 deviation from orthogonality is 1.67D-15 for 2812 1296. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1478. Iteration 1 A^-1*A deviation from orthogonality is 2.78D-15 for 2307 384. Error on total polarization charges = 0.00971 SCF Done: E(RM06L) = -1754.61736568 A.U. after 5 cycles NFock= 5 Conv=0.46D-08 -V/T= 2.0065 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000001933 0.000000219 0.000000315 2 9 0.000001988 -0.000000017 -0.000000766 3 9 0.000002036 -0.000000780 -0.000000393 4 8 -0.000000108 -0.000000540 0.000000599 5 1 -0.000000366 -0.000000049 0.000000229 6 7 0.000001613 -0.000002566 0.000001214 7 7 0.000003619 -0.000002322 0.000001124 8 7 0.000000075 -0.000001974 0.000000608 9 7 -0.000000671 0.000000579 -0.000000175 10 7 -0.000002524 0.000002851 -0.000001094 11 6 0.000000448 -0.000002352 0.000000859 12 6 0.000001179 -0.000002059 0.000001584 13 6 0.000000360 -0.000001572 0.000000745 14 6 0.000000348 -0.000000538 0.000000221 15 6 0.000001354 -0.000000542 -0.000000159 16 6 0.000001337 -0.000000236 -0.000000247 17 6 0.000002038 -0.000000072 -0.000000564 18 6 0.000002816 -0.000000296 -0.000000872 19 6 0.000002802 -0.000000260 -0.000000831 20 6 0.000002156 -0.000000459 -0.000000197 21 6 0.000000400 -0.000000274 -0.000000030 22 6 -0.000000259 0.000000086 0.000000208 23 6 -0.000001634 0.000000676 0.000000251 24 6 -0.000001676 0.000000846 -0.000000044 25 6 -0.000001708 0.000001328 -0.000000333 26 6 -0.000002532 0.000001521 -0.000000092 27 6 -0.000002783 0.000002006 -0.000000337 28 6 -0.000002109 0.000002055 -0.000000760 29 6 -0.000001242 0.000001824 -0.000000750 30 6 -0.000001018 0.000001381 -0.000000641 31 6 -0.000002326 0.000002564 -0.000000762 32 1 0.000002515 -0.000002818 0.000000950 33 1 -0.000000098 -0.000002007 0.000001370 34 1 0.000000669 -0.000000267 -0.000000136 35 1 0.000003352 0.000000002 -0.000001201 36 1 0.000000810 -0.000000119 -0.000000176 37 1 -0.000002694 0.000000839 0.000000402 38 1 -0.000003058 0.000001391 0.000000133 39 1 -0.000003445 0.000002116 -0.000000201 40 1 -0.000000743 0.000001994 -0.000001072 41 1 -0.000000360 0.000001262 -0.000000717 42 1 0.000001196 -0.000001700 0.000000709 43 1 0.000000177 -0.000001721 0.000001033 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003619 RMS 0.000001434 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000760 RMS 0.000000112 Search for a local minimum. Step number 27 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 27 DE= 3.32D-11 DEPred=-2.78D-11 R=-1.19D+00 Trust test=-1.19D+00 RLast= 5.40D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 1 1 ITU= 1 0 1 0 -1 1 0 Eigenvalues --- 0.00240 0.00586 0.00663 0.00954 0.01144 Eigenvalues --- 0.01249 0.01523 0.01584 0.01650 0.01797 Eigenvalues --- 0.01804 0.01828 0.01975 0.02041 0.02047 Eigenvalues --- 0.02063 0.02120 0.02127 0.02138 0.02170 Eigenvalues --- 0.02172 0.02192 0.02206 0.02212 0.02246 Eigenvalues --- 0.02270 0.02279 0.02384 0.02437 0.02455 Eigenvalues --- 0.02467 0.02888 0.03588 0.04620 0.05284 Eigenvalues --- 0.05522 0.05849 0.06589 0.07073 0.07533 Eigenvalues --- 0.08488 0.08557 0.09234 0.12672 0.13395 Eigenvalues --- 0.15213 0.15432 0.15862 0.15982 0.15999 Eigenvalues --- 0.16003 0.16005 0.16033 0.16048 0.16151 Eigenvalues --- 0.16424 0.17472 0.20349 0.21533 0.22122 Eigenvalues --- 0.22941 0.23160 0.23341 0.23641 0.23921 Eigenvalues --- 0.24041 0.24188 0.24619 0.24952 0.24977 Eigenvalues --- 0.25040 0.25127 0.25857 0.26089 0.26252 Eigenvalues --- 0.26640 0.30580 0.32203 0.33885 0.34066 Eigenvalues --- 0.34269 0.34643 0.34855 0.35028 0.35102 Eigenvalues --- 0.35145 0.35185 0.35282 0.35477 0.35662 Eigenvalues --- 0.35849 0.36340 0.36707 0.37768 0.39662 Eigenvalues --- 0.40452 0.41428 0.41605 0.41781 0.42314 Eigenvalues --- 0.43374 0.43734 0.44428 0.45045 0.45380 Eigenvalues --- 0.45784 0.46475 0.46669 0.46817 0.48853 Eigenvalues --- 0.48974 0.50894 0.51151 0.51433 0.52173 Eigenvalues --- 0.53092 0.54161 0.54611 0.55059 0.56086 Eigenvalues --- 0.59040 0.65733 1.22474 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 27 26 25 24 23 22 21 20 19 18 RFO step: Lambda=-3.12017682D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.40043838D-03 Quartic linear search produced a step of -0.77211. Iteration 1 RMS(Cart)= 0.00001437 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 3.37603 -0.00000 -0.00000 -0.00000 -0.00000 3.37603 R2 3.19191 -0.00000 -0.00000 0.00000 -0.00000 3.19191 R3 2.55270 0.00000 0.00000 0.00000 0.00000 2.55270 R4 2.59553 -0.00000 -0.00000 -0.00000 -0.00000 2.59553 R5 1.82745 0.00000 0.00000 0.00000 0.00000 1.82745 R6 2.67655 -0.00000 -0.00000 0.00000 0.00000 2.67655 R7 2.57145 0.00000 0.00000 -0.00000 0.00000 2.57145 R8 2.49914 0.00000 0.00000 0.00000 0.00000 2.49914 R9 2.57350 -0.00000 -0.00000 0.00000 0.00000 2.57350 R10 2.50387 -0.00000 -0.00000 -0.00000 -0.00000 2.50387 R11 2.55151 -0.00000 -0.00000 -0.00000 -0.00000 2.55151 R12 2.72707 0.00000 0.00000 0.00000 0.00000 2.72707 R13 2.54026 -0.00000 0.00000 0.00000 0.00000 2.54026 R14 2.53732 -0.00000 -0.00000 0.00000 0.00000 2.53732 R15 2.20884 -0.00000 -0.00000 -0.00000 -0.00000 2.20884 R16 2.04358 0.00000 0.00000 0.00000 0.00000 2.04358 R17 2.04128 0.00000 0.00000 0.00000 0.00000 2.04128 R18 2.93078 0.00000 0.00000 -0.00000 -0.00000 2.93078 R19 2.05663 -0.00000 -0.00000 0.00000 0.00000 2.05663 R20 2.06504 0.00000 -0.00000 0.00000 0.00000 2.06504 R21 2.94902 0.00000 0.00000 -0.00000 -0.00000 2.94902 R22 2.79111 -0.00000 0.00000 -0.00000 -0.00000 2.79111 R23 2.63834 0.00000 0.00000 -0.00000 -0.00000 2.63834 R24 2.63511 0.00000 0.00000 -0.00000 0.00000 2.63511 R25 2.62339 -0.00000 0.00000 0.00000 0.00000 2.62339 R26 2.04695 0.00000 0.00000 0.00000 0.00000 2.04695 R27 2.63846 -0.00000 0.00000 -0.00000 -0.00000 2.63846 R28 2.60831 0.00000 0.00000 -0.00000 0.00000 2.60831 R29 2.05822 0.00000 0.00000 0.00000 0.00000 2.05822 R30 2.58768 0.00000 0.00000 0.00000 0.00000 2.58768 R31 2.60790 -0.00000 -0.00000 0.00000 0.00000 2.60790 R32 2.05035 0.00000 0.00000 0.00000 0.00000 2.05035 R33 2.65146 0.00000 -0.00000 0.00000 0.00000 2.65146 R34 2.04394 -0.00000 -0.00000 0.00000 0.00000 2.04394 R35 2.76897 -0.00000 -0.00000 -0.00000 -0.00000 2.76897 R36 2.65091 0.00000 0.00000 0.00000 0.00000 2.65091 R37 2.65207 -0.00000 -0.00000 -0.00000 -0.00000 2.65207 R38 2.61657 0.00000 -0.00000 0.00000 0.00000 2.61657 R39 2.05043 0.00000 -0.00000 0.00000 0.00000 2.05043 R40 2.65208 -0.00000 -0.00000 -0.00000 -0.00000 2.65208 R41 2.04911 0.00000 -0.00000 0.00000 0.00000 2.04911 R42 2.65336 -0.00000 0.00000 -0.00000 -0.00000 2.65336 R43 2.69216 0.00000 0.00000 0.00000 0.00000 2.69216 R44 2.61506 0.00000 0.00000 0.00000 0.00000 2.61506 R45 2.04961 0.00000 0.00000 0.00000 0.00000 2.04961 R46 2.04923 0.00000 -0.00000 0.00000 0.00000 2.04923 A1 1.54884 -0.00000 -0.00000 0.00000 0.00000 1.54884 A2 1.89617 -0.00000 -0.00000 -0.00000 -0.00000 1.89617 A3 1.78269 -0.00000 -0.00000 -0.00000 -0.00000 1.78269 A4 1.77505 0.00000 0.00000 -0.00000 -0.00000 1.77505 A5 1.91581 0.00000 0.00000 0.00000 0.00000 1.91581 A6 2.10585 -0.00000 0.00000 0.00000 0.00000 2.10585 A7 2.25380 0.00000 0.00000 -0.00000 -0.00000 2.25380 A8 1.95270 -0.00000 -0.00000 -0.00000 -0.00000 1.95270 A9 2.02158 -0.00000 0.00000 0.00000 0.00000 2.02158 A10 2.14702 -0.00000 -0.00000 -0.00000 -0.00000 2.14702 A11 2.11453 0.00000 0.00000 0.00000 0.00000 2.11453 A12 1.92952 -0.00000 -0.00000 0.00000 -0.00000 1.92952 A13 2.21873 0.00000 -0.00000 -0.00000 -0.00000 2.21873 A14 2.13493 0.00000 0.00000 0.00000 0.00000 2.13493 A15 1.94369 0.00000 0.00000 -0.00000 0.00000 1.94369 A16 1.88172 -0.00000 -0.00000 0.00000 0.00000 1.88173 A17 1.91143 -0.00000 -0.00000 -0.00000 -0.00000 1.91143 A18 1.92816 -0.00000 -0.00000 0.00000 0.00000 1.92817 A19 1.88669 -0.00000 0.00000 -0.00000 -0.00000 1.88669 A20 1.91213 0.00000 -0.00000 -0.00000 -0.00000 1.91213 A21 1.81920 -0.00000 -0.00000 -0.00000 -0.00000 1.81920 A22 1.94306 0.00000 0.00000 -0.00000 -0.00000 1.94306 A23 1.95898 -0.00000 -0.00000 0.00000 -0.00000 1.95898 A24 1.89903 0.00000 0.00000 0.00000 0.00000 1.89904 A25 1.93109 0.00000 -0.00000 -0.00000 -0.00000 1.93109 A26 1.91027 0.00000 0.00000 0.00000 0.00000 1.91027 A27 2.08985 -0.00000 -0.00000 0.00000 -0.00000 2.08985 A28 2.12190 0.00000 0.00000 -0.00000 -0.00000 2.12190 A29 2.06513 -0.00000 -0.00000 0.00000 0.00000 2.06513 A30 2.07752 0.00000 0.00000 -0.00000 -0.00000 2.07752 A31 2.12488 0.00000 0.00000 0.00000 0.00000 2.12488 A32 2.07944 -0.00000 -0.00000 -0.00000 -0.00000 2.07944 A33 2.06659 -0.00000 -0.00000 -0.00000 -0.00000 2.06659 A34 2.08696 0.00000 0.00000 0.00000 0.00000 2.08696 A35 2.12901 0.00000 0.00000 0.00000 0.00000 2.12901 A36 2.06293 0.00000 0.00000 -0.00000 0.00000 2.06293 A37 2.07013 0.00000 -0.00000 0.00000 0.00000 2.07013 A38 2.14946 -0.00000 -0.00000 -0.00000 -0.00000 2.14946 A39 2.09969 -0.00000 -0.00000 0.00000 -0.00000 2.09969 A40 2.05458 0.00000 0.00000 0.00000 0.00000 2.05458 A41 2.09677 -0.00000 -0.00000 0.00000 0.00000 2.09677 A42 2.13017 -0.00000 0.00000 -0.00000 -0.00000 2.13017 A43 2.23315 -0.00000 -0.00000 0.00000 0.00000 2.23315 A44 2.04278 0.00000 0.00000 0.00000 0.00000 2.04278 A45 2.00701 0.00000 0.00000 -0.00000 -0.00000 2.00701 A46 1.96749 0.00000 0.00000 0.00000 0.00000 1.96749 A47 2.18602 -0.00000 -0.00000 0.00000 -0.00000 2.18602 A48 2.12821 0.00000 0.00000 -0.00000 -0.00000 2.12821 A49 1.95267 0.00000 0.00000 -0.00000 -0.00000 1.95267 A50 2.09826 -0.00000 -0.00000 0.00000 0.00000 2.09826 A51 2.23222 -0.00000 -0.00000 -0.00000 -0.00000 2.23221 A52 2.00290 -0.00000 -0.00000 0.00000 -0.00000 2.00290 A53 2.09908 -0.00000 -0.00000 -0.00000 -0.00000 2.09908 A54 2.18119 0.00000 0.00000 -0.00000 0.00000 2.18119 A55 2.11977 -0.00000 -0.00000 -0.00000 -0.00000 2.11977 A56 2.08573 0.00000 0.00000 0.00000 0.00000 2.08573 A57 2.07768 -0.00000 -0.00000 0.00000 0.00000 2.07768 A58 2.10706 -0.00000 0.00000 -0.00000 -0.00000 2.10706 A59 2.10375 -0.00000 0.00000 -0.00000 -0.00000 2.10375 A60 2.07237 0.00000 -0.00000 0.00000 0.00000 2.07237 A61 2.09045 0.00000 -0.00000 -0.00000 -0.00000 2.09045 A62 2.10074 -0.00000 0.00000 -0.00000 0.00000 2.10074 A63 2.09199 0.00000 0.00000 0.00000 0.00000 2.09199 A64 2.09355 0.00000 0.00000 0.00000 0.00000 2.09355 A65 2.09395 -0.00000 -0.00000 0.00000 0.00000 2.09395 A66 2.09569 -0.00000 -0.00000 -0.00000 -0.00000 2.09569 A67 2.09027 0.00000 -0.00000 0.00000 0.00000 2.09027 A68 2.09115 0.00000 0.00000 0.00000 0.00000 2.09115 A69 2.10177 -0.00000 0.00000 -0.00000 -0.00000 2.10177 A70 2.10736 -0.00000 0.00000 -0.00000 -0.00000 2.10736 A71 2.07637 0.00000 0.00000 0.00000 0.00000 2.07637 A72 2.09945 -0.00000 -0.00000 -0.00000 -0.00000 2.09945 A73 3.14162 0.00000 0.00000 -0.00000 0.00000 3.14162 A74 3.14176 -0.00000 -0.00000 -0.00000 -0.00000 3.14176 D1 -0.01462 -0.00000 -0.00001 0.00000 -0.00001 -0.01463 D2 3.06954 -0.00000 -0.00000 0.00000 -0.00000 3.06954 D3 0.00536 0.00000 0.00001 -0.00000 0.00001 0.00537 D4 3.13754 0.00000 0.00000 -0.00000 0.00000 3.13754 D5 -2.98226 -0.00000 -0.00000 0.00000 0.00000 -2.98226 D6 -0.93788 -0.00000 -0.00000 0.00000 0.00000 -0.93787 D7 1.21037 -0.00000 -0.00000 0.00000 0.00000 1.21037 D8 0.00319 0.00000 0.00001 -0.00000 0.00001 0.00320 D9 3.13438 -0.00000 -0.00000 -0.00000 -0.00000 3.13437 D10 -0.01170 -0.00000 0.00000 0.00000 0.00000 -0.01170 D11 3.13377 -0.00000 -0.00000 0.00000 -0.00000 3.13377 D12 -0.01328 0.00000 0.00002 -0.00000 0.00001 -0.01327 D13 -3.03327 0.00000 0.00001 -0.00000 0.00001 -3.03326 D14 0.00625 -0.00000 -0.00002 0.00000 -0.00001 0.00624 D15 -3.12514 -0.00000 -0.00000 0.00000 -0.00000 -3.12514 D16 0.01662 -0.00000 -0.00001 0.00000 -0.00001 0.01661 D17 -3.12863 -0.00000 -0.00001 0.00000 -0.00001 -3.12864 D18 3.02327 -0.00000 -0.00000 -0.00000 -0.00001 3.02327 D19 -0.12198 -0.00000 0.00000 -0.00000 -0.00000 -0.12199 D20 1.72661 0.00000 0.00000 -0.00000 0.00000 1.72661 D21 -0.39134 0.00000 0.00000 -0.00000 -0.00000 -0.39134 D22 -2.47072 0.00000 0.00000 -0.00000 0.00000 -2.47072 D23 -1.26728 -0.00000 -0.00000 0.00000 -0.00000 -1.26728 D24 2.89796 -0.00000 -0.00000 -0.00000 -0.00000 2.89796 D25 0.81858 -0.00000 -0.00000 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-0.00000 -2.25978 D44 1.00433 0.00000 -0.00000 -0.00000 -0.00000 1.00433 D45 0.20841 -0.00000 -0.00000 -0.00000 -0.00001 0.20840 D46 -2.95869 -0.00000 -0.00000 -0.00000 -0.00000 -2.95869 D47 -1.81566 -0.00000 -0.00000 -0.00000 -0.00001 -1.81566 D48 1.30043 0.00000 -0.00000 -0.00000 -0.00000 1.30043 D49 2.37499 -0.00000 -0.00000 -0.00000 -0.00001 2.37499 D50 -0.79210 -0.00000 -0.00000 -0.00000 -0.00001 -0.79211 D51 -3.04062 -0.00000 -0.00000 -0.00000 -0.00000 -3.04063 D52 0.04462 -0.00000 -0.00000 -0.00000 -0.00000 0.04462 D53 -0.01759 0.00000 0.00000 -0.00000 -0.00000 -0.01759 D54 3.06766 0.00000 0.00000 -0.00000 -0.00000 3.06766 D55 -0.01071 0.00000 0.00000 0.00000 0.00000 -0.01071 D56 3.06894 -0.00000 -0.00000 0.00000 0.00000 3.06894 D57 -3.03146 0.00000 0.00000 0.00000 0.00000 -3.03146 D58 0.04819 -0.00000 -0.00000 0.00000 0.00000 0.04819 D59 -3.13975 -0.00000 -0.00000 -0.00000 -0.00000 -3.13975 D60 -0.03631 0.00000 0.00000 -0.00000 -0.00000 -0.03631 D61 0.05671 -0.00000 -0.00000 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0.00001 -3.08524 D80 0.05337 0.00000 0.00000 0.00001 0.00001 0.05338 D81 0.06300 -0.00000 0.00000 0.00001 0.00001 0.06301 D82 -3.08157 -0.00000 0.00000 0.00001 0.00001 -3.08156 D83 3.14027 0.00000 -0.00000 -0.00000 -0.00000 3.14027 D84 0.00436 -0.00000 0.00000 0.00000 0.00000 0.00436 D85 0.00164 0.00000 0.00000 0.00000 0.00000 0.00164 D86 -3.13427 0.00000 0.00000 0.00000 0.00000 -3.13427 D87 -3.14043 0.00000 0.00000 -0.00000 0.00000 -3.14043 D88 0.00154 0.00000 0.00000 0.00000 0.00000 0.00154 D89 -0.00174 -0.00000 -0.00000 -0.00000 -0.00000 -0.00174 D90 3.14023 -0.00000 -0.00000 -0.00000 -0.00000 3.14023 D91 -0.00064 -0.00000 -0.00000 -0.00000 -0.00000 -0.00064 D92 -3.14017 -0.00000 -0.00000 0.00000 0.00000 -3.14017 D93 3.13538 -0.00000 -0.00000 -0.00000 -0.00000 3.13537 D94 -0.00415 -0.00000 -0.00000 -0.00000 -0.00000 -0.00415 D95 -0.00030 0.00000 -0.00000 0.00000 -0.00000 -0.00030 D96 -3.14048 0.00000 0.00000 0.00000 0.00000 -3.14048 D97 3.13924 -0.00000 -0.00000 -0.00000 -0.00000 3.13924 D98 -0.00094 0.00000 0.00000 -0.00000 -0.00000 -0.00094 D99 0.00020 0.00000 0.00000 -0.00000 -0.00000 0.00020 D100 -3.14138 -0.00000 0.00000 -0.00000 -0.00000 -3.14138 D101 3.14039 -0.00000 0.00000 -0.00000 -0.00000 3.14039 D102 -0.00120 -0.00000 -0.00000 -0.00000 -0.00000 -0.00120 D103 0.00082 0.00000 -0.00000 0.00000 0.00000 0.00082 D104 -3.14114 -0.00000 -0.00000 0.00000 0.00000 -3.14114 D105 -3.14078 0.00000 0.00000 0.00000 0.00000 -3.14078 D106 0.00044 0.00000 0.00000 0.00000 0.00000 0.00044 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000078 0.000006 NO RMS Displacement 0.000014 0.000004 NO Predicted change in Energy=-2.952019D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.175718 5.357353 7.775167 2 9 0 0.039447 7.367814 1.070418 3 9 0 2.829081 10.167607 4.825046 4 8 0 2.569174 5.935558 5.052243 5 1 0 1.619624 5.752491 5.047902 6 7 0 4.946160 6.168452 1.651962 7 7 0 4.798964 8.214947 2.636069 8 7 0 4.641366 7.222428 3.555125 9 7 0 1.772991 7.738330 8.786677 10 7 0 0.083086 9.097206 16.079741 11 6 0 4.981697 7.522454 1.521320 12 6 0 4.720377 6.019763 2.946523 13 6 0 4.279579 7.531765 4.917463 14 6 0 2.759976 7.335097 5.157083 15 6 0 1.972629 8.099973 4.047859 16 6 0 1.291087 7.382828 3.062749 17 6 0 0.697462 8.074082 2.015378 18 6 0 0.724762 9.467971 1.939636 19 6 0 1.427052 10.159977 2.905572 20 6 0 2.046141 9.487030 3.924872 21 6 0 2.370496 7.854595 6.483710 22 6 0 2.086490 7.135464 7.626820 23 6 0 1.806253 5.512966 9.415987 24 6 0 1.626282 6.854228 9.786509 25 6 0 1.295649 7.315249 11.137502 26 6 0 1.202327 6.420537 12.213899 27 6 0 0.890386 6.872901 13.484828 28 6 0 0.665296 8.241044 13.701873 29 6 0 0.757346 9.145093 12.631492 30 6 0 1.069890 8.681469 11.365649 31 6 0 0.345398 8.711316 15.008045 32 1 0 5.156791 8.018876 0.576668 33 1 0 4.611058 5.090777 3.486764 34 1 0 1.257292 6.300160 3.066545 35 1 0 0.163407 9.958209 1.145390 36 1 0 2.317593 8.932548 6.595269 37 1 0 1.725679 4.634343 10.041604 38 1 0 1.378786 5.360168 12.066266 39 1 0 0.821073 6.176293 14.312916 40 1 0 0.583146 10.201984 12.801791 41 1 0 1.143605 9.372192 10.532943 42 1 0 4.565180 8.563832 5.111668 43 1 0 4.819201 6.868628 5.598057 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.318420 0.000000 3 F 5.680550 5.451433 0.000000 4 O 2.811306 4.930093 4.246105 0.000000 5 H 2.811290 4.574561 4.583198 0.967047 0.000000 6 N 6.769555 5.084535 5.526638 4.155264 4.771926 7 N 6.438757 5.081525 3.533403 4.000684 4.689226 8 N 5.231317 5.231879 3.683905 2.862057 3.676958 9 N 2.618089 7.917267 4.765631 4.222545 4.236215 10 N 9.345135 15.108689 11.634191 11.738073 11.629683 11 C 7.188309 4.965185 4.748178 4.561351 5.183926 12 C 5.498171 5.219973 4.930564 3.011448 3.755249 13 C 4.161823 5.727596 3.010008 2.343401 3.202842 14 C 3.332746 4.909499 2.852742 1.416370 1.953706 15 C 4.632067 3.624694 2.369101 2.459542 2.575922 16 C 5.204999 2.352915 3.636772 2.772397 2.589743 17 C 6.537662 1.350832 4.101326 4.159224 3.928914 18 C 7.283947 2.373996 3.639126 5.056493 4.926143 19 C 6.880309 3.617929 2.376998 4.874254 4.904344 20 C 5.647637 4.082377 1.373497 3.762643 3.922996 21 C 2.818159 5.913922 2.882965 2.402347 2.654091 22 C 1.786519 6.872465 4.194672 2.881181 2.963342 23 C 1.689086 8.729868 6.617296 4.450044 4.378626 24 C 2.566712 8.874236 6.086158 4.913886 4.865004 25 C 3.989131 10.145293 7.094678 6.368342 6.295268 26 C 4.666925 11.243967 8.442868 7.307037 7.209157 27 C 6.045593 12.453378 9.466016 8.649013 8.542179 28 C 6.761870 12.677061 9.337648 9.151836 9.055101 29 C 6.320020 11.718897 8.141144 8.427861 8.352491 30 C 5.016389 10.429731 6.934180 7.046061 6.985345 31 C 8.180077 14.005572 10.582199 10.572038 10.468178 32 H 8.233401 5.182169 5.299433 5.573755 6.135144 33 H 4.938861 5.650067 5.544424 2.708075 3.438560 34 H 4.889123 2.570516 4.529899 2.407690 2.087344 35 H 8.316923 2.594442 4.548575 6.101880 5.919310 36 H 3.767534 6.177566 2.218260 3.380262 3.604757 37 H 2.421160 9.528768 7.684204 5.224784 5.118453 38 H 4.364474 11.257582 8.811929 7.137549 7.033445 39 H 6.726655 13.318949 10.487248 9.427294 9.309016 40 H 7.160565 12.081111 8.286971 9.066543 8.999727 41 H 4.978907 9.735300 6.004465 6.624256 6.588968 42 H 4.804713 6.184207 2.380816 3.300817 4.072346 43 H 3.743229 6.602632 3.929553 2.496227 3.433035 6 7 8 9 10 6 N 0.000000 7 N 2.275583 0.000000 8 N 2.196769 1.361836 0.000000 9 N 7.964778 6.871219 5.988561 0.000000 10 N 15.504448 14.274109 13.459521 7.608620 0.000000 11 C 1.360754 1.324993 2.083796 7.945301 15.440980 12 C 1.322488 2.218422 1.350201 6.763724 14.263819 13 C 3.600896 2.437470 1.443102 4.614810 12.027369 14 C 4.292591 3.359631 2.473578 3.782947 11.383111 15 C 4.279367 3.161414 2.852197 4.756789 12.220108 16 C 4.101779 3.630383 3.390063 5.755169 13.184856 17 C 4.670646 4.150592 4.318624 6.864399 14.114905 18 C 5.365611 4.319051 4.795003 7.139497 14.159512 19 C 5.466986 3.901994 4.402604 6.369572 13.285121 20 C 4.958750 3.295033 3.464149 5.173946 12.318538 21 C 5.729129 4.564170 3.759401 2.382055 9.942843 22 C 6.694159 5.781902 4.807666 1.344246 8.905837 23 C 8.400522 7.888239 6.731258 2.312873 7.760264 24 C 8.812647 7.940167 6.932276 1.342692 6.856907 25 C 10.228238 9.238887 8.288237 2.435822 5.391791 26 C 11.208674 10.387037 9.351170 3.715924 4.833424 27 C 12.528459 11.609205 10.620312 4.858043 3.511814 28 C 12.954606 11.812701 10.945465 5.063483 2.593499 29 C 12.122568 10.821660 10.057967 4.218190 3.513878 30 C 10.756229 9.504168 8.711402 2.834601 4.834178 31 C 14.353332 13.158511 12.322398 6.456791 1.168867 32 H 2.150510 2.099433 3.125892 8.884428 16.347800 33 H 2.154107 3.243368 2.132962 6.569113 13.969147 34 H 3.952991 4.049093 3.541361 5.920658 13.362092 35 H 6.123202 5.171989 5.774377 8.118367 14.959365 36 H 6.243867 4.727305 4.191289 2.554412 9.745530 37 H 9.116528 8.781102 7.567947 3.348404 7.685984 38 H 11.037990 10.429573 9.303331 4.070228 5.634916 39 H 13.316012 12.503139 11.463817 5.821119 3.492567 40 H 12.634239 11.183173 10.528426 4.858649 3.495075 41 H 10.178173 8.778467 8.096034 2.472868 5.653962 42 H 4.225229 2.510969 2.056209 4.688653 11.860535 43 H 4.009743 3.253669 2.080955 4.494783 11.715931 11 12 13 14 15 11 C 0.000000 12 C 2.087480 0.000000 13 C 3.467975 2.522907 0.000000 14 C 4.264964 3.234169 1.550900 0.000000 15 C 3.971325 3.618057 2.530038 1.560554 0.000000 16 C 4.002012 3.692084 3.520403 2.558544 1.396151 17 C 4.347765 4.612061 4.641958 3.830192 2.399520 18 C 4.699098 5.372979 5.025244 4.363853 2.805921 19 C 4.637692 5.290467 4.369453 3.850446 2.417869 20 C 4.272484 4.486719 3.129944 2.580450 1.394438 21 C 5.617295 4.626040 2.490371 1.476994 2.480298 22 C 6.768244 5.485192 3.508178 2.567691 3.708397 23 C 8.743413 7.113574 5.516304 4.729483 5.961299 24 C 8.945317 7.553487 5.586291 4.790416 5.882512 25 C 10.300526 8.972133 6.902144 6.157114 7.164993 26 C 11.394258 9.920764 7.996392 7.284322 8.372460 27 C 12.660422 11.245112 9.236908 8.547534 9.577753 28 C 12.942704 11.707063 9.525334 8.844313 9.743152 29 C 11.996418 10.921169 8.632219 7.946912 8.732007 30 C 10.656284 9.554707 7.294041 6.573842 7.396157 31 C 14.310850 13.109737 10.894447 10.235508 11.097175 32 H 1.081416 3.130994 4.455253 5.214641 4.711117 33 H 3.148555 1.080197 2.848719 3.354615 4.041212 34 H 4.213420 3.476490 3.751929 2.774798 2.171177 35 H 5.412037 6.286606 6.087614 5.451290 3.892383 36 H 5.901760 5.250813 2.937110 2.194523 2.702125 37 H 9.567554 7.824818 6.416719 5.676477 6.927955 38 H 11.351315 9.735040 8.014725 7.317434 8.494353 39 H 13.518428 12.017652 10.103124 9.430347 10.507046 40 H 12.400653 11.477543 9.108036 8.449805 9.109361 41 H 9.968041 9.032488 6.689927 5.971790 6.660491 42 H 3.761457 3.344283 1.088322 2.184173 2.840453 43 H 4.132031 2.785852 1.092772 2.156956 3.467318 16 17 18 19 20 16 C 0.000000 17 C 1.388239 0.000000 18 C 2.435144 1.396212 0.000000 19 C 2.784914 2.382374 1.380259 0.000000 20 C 2.396045 2.731579 2.384862 1.369343 0.000000 21 C 3.618102 4.776317 5.095098 4.359809 3.052491 22 C 4.639461 5.856507 6.295947 5.645592 4.385876 23 C 6.642696 7.909345 8.526870 8.007746 6.782557 24 C 6.752831 7.920936 8.319724 7.636423 6.439466 25 C 8.075037 9.173156 9.463660 8.710591 7.569802 26 C 9.202034 10.344029 10.727321 10.033886 8.878253 27 C 10.442237 11.533791 11.834411 11.091147 9.978086 28 C 10.692012 11.687732 11.826204 10.991937 9.952335 29 C 9.744296 10.670170 10.696780 9.801633 8.808130 30 C 8.406756 9.377376 9.465064 8.595723 7.547660 31 C 12.056090 13.013047 13.095792 12.236766 11.239706 32 H 4.639916 4.685995 4.858028 4.890711 4.800218 33 H 4.056537 5.136275 6.054480 6.014355 5.108599 34 H 1.083201 2.136623 3.404194 3.866900 3.393398 35 H 3.403015 2.142901 1.089164 2.176178 3.390017 36 H 3.991747 4.933273 4.949617 3.989173 2.740831 37 H 7.513152 8.792573 9.487238 9.030214 7.814453 38 H 9.228335 10.433115 10.947622 10.342089 9.151976 39 H 11.324438 12.443726 12.804002 12.098117 10.971474 40 H 10.163551 10.994896 10.887849 9.932225 9.025033 41 H 7.731954 8.627458 8.604041 7.673182 6.670409 42 H 4.038877 4.978565 5.062416 4.154802 2.933656 43 H 4.374903 5.592624 6.074953 5.439589 4.164786 21 22 23 24 25 21 C 0.000000 22 C 1.380040 0.000000 23 C 3.794713 2.431492 0.000000 24 C 3.530308 2.226015 1.403090 0.000000 25 C 4.806659 3.603143 2.544121 1.465278 0.000000 26 C 6.021313 4.725903 3.002786 2.502009 1.402801 27 C 7.222888 5.984636 4.386764 3.770869 2.422778 28 C 7.426906 6.336274 5.207015 4.263429 2.798293 29 C 6.485589 5.554456 4.963066 3.754603 2.422831 30 C 5.119436 4.171624 3.792469 2.478318 1.403415 31 C 8.803368 7.745785 6.605653 5.688047 4.222924 32 H 6.533267 7.740272 9.779533 9.931872 11.266531 33 H 4.651935 5.262533 6.572737 7.190650 8.629832 34 H 3.915675 4.709715 6.421562 6.752856 8.134631 35 H 6.147690 7.326327 9.532151 9.297507 10.397571 36 H 1.085001 2.084950 4.462226 3.870574 4.928682 37 H 4.841944 3.495279 1.081604 2.236704 2.927998 38 H 6.194400 4.833343 2.688876 2.736926 2.166070 39 H 8.155604 6.872057 5.038898 4.647184 3.406714 40 H 6.973020 6.200316 5.911561 4.624666 3.407457 41 H 4.494958 3.786493 4.071893 2.670259 2.149331 42 H 2.683683 3.809216 5.953707 5.780485 6.968462 43 H 2.784361 3.413911 5.048986 5.266694 6.580299 26 27 28 29 30 26 C 0.000000 27 C 1.384630 0.000000 28 C 2.411786 1.403420 0.000000 29 C 2.792060 2.430790 1.404099 0.000000 30 C 2.418446 2.791784 2.411558 1.383832 0.000000 31 C 3.713387 2.448871 1.424632 2.450687 3.713869 32 H 12.394258 13.643169 13.874217 12.881858 11.556120 33 H 9.463118 10.815760 11.394809 10.719824 9.354666 34 H 9.148312 10.440464 10.827174 9.991587 8.636023 35 H 11.666463 12.740069 12.683289 11.530154 10.339510 36 H 6.254841 7.331105 7.328853 6.238232 4.937240 37 H 2.860638 4.191019 5.246929 5.290752 4.308408 38 H 1.085042 2.130543 3.388764 3.877026 3.408419 39 H 2.147296 1.084341 2.158896 3.412480 3.876106 40 H 3.876642 3.412292 2.159209 1.084604 2.147415 41 H 3.397254 3.876107 3.398587 2.145852 1.084404 42 H 8.145194 9.299095 9.439540 8.448978 7.165415 43 H 7.553273 8.811172 9.209250 8.435056 7.113989 31 32 33 34 35 31 C 0.000000 32 H 15.228054 0.000000 33 H 12.807969 4.164162 0.000000 34 H 12.216573 4.935540 3.589838 0.000000 35 H 13.919808 5.386867 6.996822 4.274194 0.000000 36 H 8.643686 6.717097 5.448118 4.528311 5.949258 37 H 6.572093 10.621328 7.176328 7.186501 10.484601 38 H 4.577351 12.383574 9.172132 9.049494 11.911535 39 H 2.671294 14.521642 11.521628 11.255510 13.715653 40 H 2.673233 13.233965 11.363022 10.509697 11.666503 41 H 4.593521 10.819637 8.944405 8.074491 9.456762 42 H 10.759488 4.605780 3.834649 4.499873 6.086974 43 H 10.581034 5.162498 2.767966 4.406689 7.144800 36 37 38 39 40 36 H 0.000000 37 H 5.540953 0.000000 38 H 6.601142 2.178626 0.000000 39 H 8.330582 4.630338 2.454494 0.000000 40 H 6.568158 6.318437 4.961575 4.306541 0.000000 41 H 4.132410 4.798691 4.301480 4.960443 2.479989 42 H 2.718211 6.914327 8.293552 10.216734 8.813520 43 H 3.392969 5.857219 7.479949 9.613174 8.997178 41 42 43 41 H 0.000000 42 H 6.461489 0.000000 43 H 6.643112 1.781802 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): 0.3450185 0.0570255 0.0542938 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2809.4506554645 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Lowest energy guess from the checkpoint file: "/tmp/Gau-17377.chk" B after Tr= 0.000004 -0.000004 0.000003 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. B after Tr= -0.000005 0.000001 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37002432. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 230. Iteration 1 A*A^-1 deviation from orthogonality is 1.69D-15 for 2425 1964. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 3070. Iteration 1 A^-1*A deviation from orthogonality is 1.86D-15 for 2874 2729. Error on total polarization charges = 0.00971 SCF Done: E(RM06L) = -1754.61736568 A.U. after 5 cycles NFock= 5 Conv=0.25D-08 -V/T= 2.0065 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000001422 0.000000129 0.000000477 2 9 0.000002012 0.000000034 -0.000000719 3 9 0.000002140 -0.000000709 -0.000000182 4 8 -0.000000230 -0.000000539 0.000000383 5 1 -0.000000316 -0.000000075 0.000000145 6 7 0.000001146 -0.000002590 0.000001270 7 7 0.000001580 -0.000002319 0.000000872 8 7 0.000001304 -0.000001940 0.000000944 9 7 -0.000000630 0.000000562 -0.000000096 10 7 -0.000002515 0.000002869 -0.000001039 11 6 0.000002104 -0.000002447 0.000001085 12 6 0.000000436 -0.000002120 0.000001273 13 6 0.000000793 -0.000001525 0.000000736 14 6 0.000000527 -0.000000726 0.000000266 15 6 0.000001263 -0.000000353 -0.000000099 16 6 0.000001233 -0.000000268 -0.000000291 17 6 0.000002045 -0.000000183 -0.000000628 18 6 0.000002792 -0.000000143 -0.000000872 19 6 0.000002849 -0.000000385 -0.000000726 20 6 0.000002154 -0.000000510 -0.000000541 21 6 0.000000253 -0.000000276 0.000000030 22 6 -0.000000522 0.000000147 0.000000100 23 6 -0.000002098 0.000000721 0.000000264 24 6 -0.000001367 0.000000800 -0.000000093 25 6 -0.000001664 0.000001235 -0.000000257 26 6 -0.000002562 0.000001536 -0.000000157 27 6 -0.000002759 0.000001922 -0.000000348 28 6 -0.000002110 0.000002105 -0.000000667 29 6 -0.000001243 0.000001858 -0.000000826 30 6 -0.000001025 0.000001455 -0.000000589 31 6 -0.000002346 0.000002526 -0.000000867 32 1 0.000002528 -0.000002807 0.000000977 33 1 -0.000000114 -0.000001957 0.000001356 34 1 0.000000705 -0.000000249 -0.000000069 35 1 0.000003349 -0.000000038 -0.000001184 36 1 0.000000824 -0.000000120 -0.000000213 37 1 -0.000002722 0.000000867 0.000000368 38 1 -0.000003074 0.000001414 0.000000147 39 1 -0.000003443 0.000002131 -0.000000212 40 1 -0.000000735 0.000001980 -0.000001069 41 1 -0.000000358 0.000001239 -0.000000712 42 1 0.000001138 -0.000001643 0.000000533 43 1 0.000000079 -0.000001604 0.000001230 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003443 RMS 0.000001413 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000117 RMS 0.000000031 Search for a local minimum. Step number 28 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 28 DE= -3.14D-11 DEPred=-2.95D-11 R= 1.06D+00 Trust test= 1.06D+00 RLast= 6.98D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 1 ITU= 1 1 0 1 0 -1 1 0 Eigenvalues --- 0.00241 0.00573 0.00691 0.00954 0.01141 Eigenvalues --- 0.01245 0.01521 0.01584 0.01675 0.01799 Eigenvalues --- 0.01806 0.01828 0.01975 0.02041 0.02047 Eigenvalues --- 0.02062 0.02120 0.02127 0.02138 0.02170 Eigenvalues --- 0.02172 0.02192 0.02206 0.02212 0.02246 Eigenvalues --- 0.02274 0.02285 0.02383 0.02437 0.02455 Eigenvalues --- 0.02466 0.02804 0.03605 0.04613 0.05286 Eigenvalues --- 0.05523 0.05859 0.06586 0.07083 0.07529 Eigenvalues --- 0.08496 0.08559 0.09208 0.12668 0.13387 Eigenvalues --- 0.15208 0.15423 0.15861 0.15982 0.15999 Eigenvalues --- 0.16003 0.16005 0.16033 0.16048 0.16153 Eigenvalues --- 0.16424 0.17487 0.20347 0.21514 0.22121 Eigenvalues --- 0.22926 0.23140 0.23379 0.23640 0.23927 Eigenvalues --- 0.24043 0.24205 0.24635 0.24952 0.24975 Eigenvalues --- 0.25042 0.25131 0.25867 0.26090 0.26269 Eigenvalues --- 0.26657 0.30692 0.32185 0.33904 0.34094 Eigenvalues --- 0.34272 0.34654 0.34856 0.35030 0.35105 Eigenvalues --- 0.35145 0.35185 0.35282 0.35479 0.35663 Eigenvalues --- 0.35839 0.36348 0.36818 0.37776 0.39669 Eigenvalues --- 0.40407 0.41410 0.41613 0.41818 0.42313 Eigenvalues --- 0.43337 0.43824 0.44407 0.45081 0.45386 Eigenvalues --- 0.45808 0.46477 0.46671 0.46821 0.48863 Eigenvalues --- 0.48988 0.50915 0.51160 0.51569 0.52252 Eigenvalues --- 0.53098 0.54153 0.54622 0.55069 0.56096 Eigenvalues --- 0.59029 0.65721 1.22471 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 28 27 26 25 24 23 22 21 20 19 RFO step: Lambda=-2.53619562D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.41398135D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001167 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 3.37603 0.00000 0.00000 0.00000 0.00000 3.37603 R2 3.19191 -0.00000 0.00000 -0.00000 -0.00000 3.19191 R3 2.55270 -0.00000 0.00000 -0.00000 -0.00000 2.55270 R4 2.59553 0.00000 0.00000 0.00000 0.00000 2.59553 R5 1.82745 0.00000 0.00000 0.00000 0.00000 1.82745 R6 2.67655 -0.00000 0.00000 -0.00000 -0.00000 2.67655 R7 2.57145 0.00000 0.00000 0.00000 0.00000 2.57145 R8 2.49914 0.00000 0.00000 -0.00000 -0.00000 2.49914 R9 2.57350 -0.00000 0.00000 -0.00000 -0.00000 2.57350 R10 2.50387 -0.00000 0.00000 -0.00000 -0.00000 2.50387 R11 2.55151 -0.00000 0.00000 0.00000 0.00000 2.55151 R12 2.72707 -0.00000 0.00000 -0.00000 -0.00000 2.72707 R13 2.54026 0.00000 0.00000 -0.00000 -0.00000 2.54026 R14 2.53732 -0.00000 0.00000 -0.00000 -0.00000 2.53732 R15 2.20884 0.00000 0.00000 0.00000 0.00000 2.20884 R16 2.04358 0.00000 0.00000 0.00000 0.00000 2.04358 R17 2.04128 -0.00000 0.00000 -0.00000 -0.00000 2.04128 R18 2.93078 0.00000 0.00000 0.00000 0.00000 2.93078 R19 2.05663 -0.00000 0.00000 -0.00000 -0.00000 2.05663 R20 2.06504 0.00000 0.00000 0.00000 0.00000 2.06504 R21 2.94902 0.00000 0.00000 0.00000 0.00000 2.94902 R22 2.79111 0.00000 0.00000 0.00000 0.00000 2.79111 R23 2.63834 0.00000 0.00000 0.00000 0.00000 2.63834 R24 2.63511 0.00000 0.00000 0.00000 0.00000 2.63511 R25 2.62339 -0.00000 0.00000 -0.00000 -0.00000 2.62339 R26 2.04695 0.00000 0.00000 0.00000 0.00000 2.04695 R27 2.63846 0.00000 0.00000 0.00000 0.00000 2.63846 R28 2.60831 0.00000 0.00000 -0.00000 -0.00000 2.60831 R29 2.05822 0.00000 0.00000 0.00000 0.00000 2.05822 R30 2.58768 -0.00000 0.00000 -0.00000 -0.00000 2.58768 R31 2.60790 0.00000 0.00000 0.00000 0.00000 2.60790 R32 2.05035 0.00000 0.00000 0.00000 0.00000 2.05035 R33 2.65146 -0.00000 0.00000 -0.00000 -0.00000 2.65145 R34 2.04394 -0.00000 0.00000 -0.00000 -0.00000 2.04394 R35 2.76897 -0.00000 0.00000 0.00000 0.00000 2.76897 R36 2.65091 -0.00000 0.00000 -0.00000 -0.00000 2.65091 R37 2.65207 0.00000 0.00000 0.00000 0.00000 2.65207 R38 2.61657 -0.00000 0.00000 -0.00000 -0.00000 2.61657 R39 2.05043 -0.00000 0.00000 -0.00000 -0.00000 2.05043 R40 2.65208 0.00000 0.00000 0.00000 0.00000 2.65208 R41 2.04911 0.00000 0.00000 0.00000 0.00000 2.04911 R42 2.65336 0.00000 0.00000 0.00000 0.00000 2.65336 R43 2.69216 0.00000 0.00000 -0.00000 -0.00000 2.69216 R44 2.61506 -0.00000 0.00000 -0.00000 -0.00000 2.61506 R45 2.04961 0.00000 0.00000 0.00000 0.00000 2.04961 R46 2.04923 0.00000 0.00000 0.00000 0.00000 2.04923 A1 1.54884 -0.00000 0.00000 -0.00000 -0.00000 1.54884 A2 1.89617 0.00000 0.00000 0.00000 0.00000 1.89617 A3 1.78269 -0.00000 0.00000 -0.00000 -0.00000 1.78269 A4 1.77505 0.00000 0.00000 0.00000 0.00000 1.77505 A5 1.91581 0.00000 0.00000 0.00000 0.00000 1.91581 A6 2.10585 0.00000 0.00000 -0.00000 -0.00000 2.10585 A7 2.25380 -0.00000 0.00000 0.00000 0.00000 2.25380 A8 1.95270 -0.00000 0.00000 0.00000 0.00000 1.95270 A9 2.02158 -0.00000 0.00000 -0.00000 -0.00000 2.02158 A10 2.14702 0.00000 0.00000 0.00000 0.00000 2.14702 A11 2.11453 0.00000 0.00000 0.00000 0.00000 2.11453 A12 1.92952 -0.00000 0.00000 -0.00000 -0.00000 1.92952 A13 2.21873 0.00000 0.00000 0.00000 0.00000 2.21873 A14 2.13493 0.00000 0.00000 -0.00000 -0.00000 2.13493 A15 1.94369 0.00000 0.00000 -0.00000 -0.00000 1.94369 A16 1.88173 -0.00000 0.00000 -0.00000 -0.00000 1.88172 A17 1.91143 0.00000 0.00000 0.00000 0.00000 1.91143 A18 1.92817 0.00000 0.00000 -0.00000 -0.00000 1.92816 A19 1.88669 -0.00000 0.00000 0.00000 0.00000 1.88669 A20 1.91213 0.00000 0.00000 0.00000 0.00000 1.91213 A21 1.81920 -0.00000 0.00000 0.00000 0.00000 1.81920 A22 1.94306 0.00000 0.00000 0.00000 0.00000 1.94306 A23 1.95898 -0.00000 0.00000 0.00000 0.00000 1.95898 A24 1.89904 -0.00000 0.00000 -0.00000 -0.00000 1.89903 A25 1.93109 0.00000 0.00000 0.00000 0.00000 1.93109 A26 1.91027 -0.00000 0.00000 -0.00000 -0.00000 1.91027 A27 2.08985 0.00000 0.00000 -0.00000 -0.00000 2.08985 A28 2.12190 -0.00000 0.00000 0.00000 0.00000 2.12190 A29 2.06513 -0.00000 0.00000 -0.00000 -0.00000 2.06513 A30 2.07752 -0.00000 0.00000 0.00000 0.00000 2.07752 A31 2.12488 -0.00000 0.00000 -0.00000 -0.00000 2.12488 A32 2.07944 0.00000 0.00000 0.00000 0.00000 2.07944 A33 2.06659 0.00000 0.00000 0.00000 0.00000 2.06659 A34 2.08696 -0.00000 0.00000 -0.00000 -0.00000 2.08696 A35 2.12901 0.00000 0.00000 0.00000 0.00000 2.12901 A36 2.06293 -0.00000 0.00000 -0.00000 -0.00000 2.06293 A37 2.07013 -0.00000 0.00000 -0.00000 -0.00000 2.07013 A38 2.14946 0.00000 0.00000 0.00000 0.00000 2.14946 A39 2.09969 0.00000 0.00000 0.00000 0.00000 2.09969 A40 2.05458 0.00000 0.00000 0.00000 0.00000 2.05458 A41 2.09677 -0.00000 0.00000 -0.00000 -0.00000 2.09677 A42 2.13017 0.00000 0.00000 0.00000 0.00000 2.13017 A43 2.23315 -0.00000 0.00000 -0.00000 -0.00000 2.23315 A44 2.04278 -0.00000 0.00000 -0.00000 -0.00000 2.04278 A45 2.00701 0.00000 0.00000 0.00000 0.00000 2.00701 A46 1.96749 0.00000 0.00000 -0.00000 -0.00000 1.96749 A47 2.18602 -0.00000 0.00000 -0.00000 -0.00000 2.18602 A48 2.12821 0.00000 0.00000 0.00000 0.00000 2.12821 A49 1.95267 0.00000 0.00000 0.00000 0.00000 1.95267 A50 2.09826 -0.00000 0.00000 -0.00000 -0.00000 2.09826 A51 2.23221 -0.00000 0.00000 0.00000 0.00000 2.23222 A52 2.00290 0.00000 0.00000 0.00000 0.00000 2.00290 A53 2.09908 -0.00000 0.00000 -0.00000 -0.00000 2.09908 A54 2.18119 -0.00000 0.00000 0.00000 0.00000 2.18119 A55 2.11977 -0.00000 0.00000 0.00000 0.00000 2.11977 A56 2.08573 -0.00000 0.00000 -0.00000 -0.00000 2.08573 A57 2.07768 0.00000 0.00000 -0.00000 -0.00000 2.07768 A58 2.10706 -0.00000 0.00000 -0.00000 -0.00000 2.10706 A59 2.10375 0.00000 0.00000 0.00000 0.00000 2.10375 A60 2.07237 -0.00000 0.00000 -0.00000 -0.00000 2.07237 A61 2.09045 0.00000 0.00000 0.00000 0.00000 2.09045 A62 2.10074 -0.00000 0.00000 -0.00000 -0.00000 2.10074 A63 2.09199 -0.00000 0.00000 -0.00000 -0.00000 2.09199 A64 2.09355 -0.00000 0.00000 -0.00000 -0.00000 2.09355 A65 2.09395 0.00000 0.00000 0.00000 0.00000 2.09395 A66 2.09569 0.00000 0.00000 0.00000 0.00000 2.09569 A67 2.09027 -0.00000 0.00000 -0.00000 -0.00000 2.09027 A68 2.09115 0.00000 0.00000 -0.00000 -0.00000 2.09115 A69 2.10177 0.00000 0.00000 0.00000 0.00000 2.10177 A70 2.10736 0.00000 0.00000 0.00000 0.00000 2.10736 A71 2.07637 -0.00000 0.00000 -0.00000 -0.00000 2.07637 A72 2.09945 -0.00000 0.00000 0.00000 0.00000 2.09945 A73 3.14162 -0.00000 0.00000 -0.00000 -0.00000 3.14162 A74 3.14176 0.00000 0.00000 0.00000 0.00000 3.14176 D1 -0.01463 0.00000 0.00000 0.00000 0.00000 -0.01463 D2 3.06954 0.00000 0.00000 0.00000 0.00000 3.06954 D3 0.00537 -0.00000 0.00000 -0.00000 -0.00000 0.00536 D4 3.13754 -0.00000 0.00000 -0.00000 -0.00000 3.13754 D5 -2.98226 0.00000 0.00000 -0.00000 -0.00000 -2.98226 D6 -0.93787 0.00000 0.00000 -0.00000 -0.00000 -0.93788 D7 1.21037 -0.00000 0.00000 -0.00000 -0.00000 1.21037 D8 0.00320 -0.00000 0.00000 -0.00000 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-3.06631 -0.00000 0.00000 -0.00000 -0.00000 -3.06631 D28 -0.01622 -0.00000 0.00000 -0.00000 -0.00000 -0.01622 D29 3.13137 0.00000 0.00000 0.00000 0.00000 3.13137 D30 1.18762 -0.00000 0.00000 -0.00001 -0.00001 1.18761 D31 -0.88701 -0.00000 0.00000 -0.00001 -0.00001 -0.88702 D32 -2.98627 -0.00000 0.00000 -0.00001 -0.00001 -2.98628 D33 -3.00491 -0.00000 0.00000 -0.00002 -0.00002 -3.00493 D34 1.20364 -0.00000 0.00000 -0.00002 -0.00002 1.20362 D35 -0.89562 -0.00000 0.00000 -0.00002 -0.00002 -0.89564 D36 -0.91286 -0.00000 0.00000 -0.00002 -0.00002 -0.91288 D37 -2.98750 -0.00000 0.00000 -0.00002 -0.00002 -2.98751 D38 1.19643 -0.00000 0.00000 -0.00001 -0.00001 1.19641 D39 -0.08391 0.00000 0.00000 0.00000 0.00000 -0.08390 D40 -3.10298 0.00000 0.00000 0.00000 0.00000 -3.10298 D41 1.91132 0.00000 0.00000 0.00000 0.00000 1.91132 D42 -1.10775 0.00000 0.00000 0.00000 0.00000 -1.10775 D43 -2.25978 0.00000 0.00000 0.00000 0.00000 -2.25978 D44 1.00433 0.00000 0.00000 0.00000 0.00000 1.00433 D45 0.20840 0.00000 0.00000 0.00000 0.00000 0.20840 D46 -2.95869 0.00000 0.00000 0.00000 0.00000 -2.95869 D47 -1.81566 0.00000 0.00000 0.00000 0.00000 -1.81566 D48 1.30043 0.00000 0.00000 0.00000 0.00000 1.30043 D49 2.37499 0.00000 0.00000 0.00000 0.00000 2.37499 D50 -0.79211 0.00000 0.00000 0.00000 0.00000 -0.79210 D51 -3.04063 -0.00000 0.00000 0.00000 0.00000 -3.04063 D52 0.04462 0.00000 0.00000 0.00000 0.00000 0.04462 D53 -0.01759 -0.00000 0.00000 -0.00000 -0.00000 -0.01759 D54 3.06766 -0.00000 0.00000 -0.00000 -0.00000 3.06766 D55 -0.01071 -0.00000 0.00000 -0.00000 -0.00000 -0.01071 D56 3.06894 0.00000 0.00000 0.00000 0.00000 3.06894 D57 -3.03146 -0.00000 0.00000 -0.00000 -0.00000 -3.03146 D58 0.04819 0.00000 0.00000 0.00000 0.00000 0.04819 D59 -3.13975 -0.00000 0.00000 -0.00000 -0.00000 -3.13975 D60 -0.03631 -0.00000 0.00000 -0.00000 -0.00000 -0.03631 D61 0.05671 -0.00000 0.00000 -0.00000 -0.00000 0.05671 D62 -3.12304 -0.00000 0.00000 -0.00000 -0.00000 -3.12304 D63 -3.12008 0.00000 0.00000 0.00000 0.00000 -3.12008 D64 0.05955 0.00000 0.00000 0.00000 0.00000 0.05955 D65 0.06010 0.00000 0.00000 0.00000 0.00000 0.06010 D66 -3.04346 0.00000 0.00000 0.00000 0.00000 -3.04346 D67 -0.02939 -0.00000 0.00000 -0.00000 -0.00000 -0.02939 D68 3.07232 0.00000 0.00000 0.00000 0.00000 3.07232 D69 3.05382 0.00000 0.00000 0.00000 0.00000 3.05382 D70 -0.02437 -0.00000 0.00000 -0.00000 -0.00000 -0.02437 D71 0.03405 0.00000 0.00000 0.00000 0.00000 0.03405 D72 3.11323 0.00000 0.00000 0.00000 0.00000 3.11323 D73 -3.08248 0.00000 0.00000 0.00000 0.00000 -3.08248 D74 -0.00331 0.00000 0.00000 0.00000 0.00000 -0.00330 D75 0.00485 0.00000 0.00000 0.00000 0.00000 0.00485 D76 3.14011 0.00000 0.00000 0.00000 0.00000 3.14011 D77 -3.12643 0.00000 0.00000 -0.00000 -0.00000 -3.12643 D78 0.00883 -0.00000 0.00000 -0.00000 -0.00000 0.00883 D79 -3.08524 -0.00000 0.00000 -0.00001 -0.00001 -3.08525 D80 0.05338 -0.00000 0.00000 -0.00001 -0.00001 0.05337 D81 0.06301 -0.00000 0.00000 -0.00001 -0.00001 0.06300 D82 -3.08156 -0.00000 0.00000 -0.00001 -0.00001 -3.08157 D83 3.14027 0.00000 0.00000 0.00000 0.00000 3.14027 D84 0.00436 -0.00000 0.00000 -0.00000 -0.00000 0.00436 D85 0.00164 -0.00000 0.00000 -0.00000 -0.00000 0.00164 D86 -3.13427 -0.00000 0.00000 -0.00000 -0.00000 -3.13427 D87 -3.14043 -0.00000 0.00000 -0.00000 -0.00000 -3.14043 D88 0.00154 -0.00000 0.00000 -0.00000 -0.00000 0.00154 D89 -0.00174 0.00000 0.00000 0.00000 0.00000 -0.00174 D90 3.14023 0.00000 0.00000 0.00000 0.00000 3.14023 D91 -0.00064 0.00000 0.00000 0.00000 0.00000 -0.00064 D92 -3.14017 -0.00000 0.00000 -0.00000 -0.00000 -3.14017 D93 3.13537 0.00000 0.00000 0.00000 0.00000 3.13538 D94 -0.00415 0.00000 0.00000 0.00000 0.00000 -0.00415 D95 -0.00030 0.00000 0.00000 0.00000 0.00000 -0.00030 D96 -3.14048 -0.00000 0.00000 -0.00000 -0.00000 -3.14048 D97 3.13924 0.00000 0.00000 0.00000 0.00000 3.13924 D98 -0.00094 0.00000 0.00000 0.00000 0.00000 -0.00094 D99 0.00020 -0.00000 0.00000 0.00000 0.00000 0.00020 D100 -3.14138 0.00000 0.00000 0.00000 0.00000 -3.14138 D101 3.14039 0.00000 0.00000 0.00000 0.00000 3.14039 D102 -0.00120 0.00000 0.00000 0.00000 0.00000 -0.00120 D103 0.00082 -0.00000 0.00000 -0.00000 -0.00000 0.00082 D104 -3.14114 -0.00000 0.00000 -0.00000 -0.00000 -3.14114 D105 -3.14078 -0.00000 0.00000 -0.00000 -0.00000 -3.14078 D106 0.00044 -0.00000 0.00000 -0.00000 -0.00000 0.00044 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000065 0.000006 NO RMS Displacement 0.000012 0.000004 NO Predicted change in Energy=-8.224648D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.175731 5.357357 7.775166 2 9 0 0.039442 7.367819 1.070419 3 9 0 2.829074 10.167615 4.825046 4 8 0 2.569177 5.935565 5.052240 5 1 0 1.619627 5.752495 5.047901 6 7 0 4.946171 6.168429 1.651977 7 7 0 4.798957 8.214935 2.636059 8 7 0 4.641366 7.222425 3.555127 9 7 0 1.772991 7.738331 8.786676 10 7 0 0.083081 9.097198 16.079740 11 6 0 4.981700 7.522429 1.521318 12 6 0 4.720385 6.019754 2.946539 13 6 0 4.279578 7.531777 4.917461 14 6 0 2.759975 7.335104 5.157081 15 6 0 1.972626 8.099980 4.047858 16 6 0 1.291083 7.382834 3.062749 17 6 0 0.697457 8.074087 2.015378 18 6 0 0.724755 9.467976 1.939636 19 6 0 1.427046 10.159983 2.905572 20 6 0 2.046136 9.487037 3.924870 21 6 0 2.370493 7.854600 6.483708 22 6 0 2.086493 7.135468 7.626819 23 6 0 1.806263 5.512968 9.415985 24 6 0 1.626287 6.854229 9.786508 25 6 0 1.295651 7.315247 11.137500 26 6 0 1.202321 6.420533 12.213896 27 6 0 0.890379 6.872895 13.484825 28 6 0 0.665295 8.241039 13.701872 29 6 0 0.757353 9.145091 12.631494 30 6 0 1.069899 8.681468 11.365651 31 6 0 0.345395 8.711309 15.008044 32 1 0 5.156792 8.018842 0.576661 33 1 0 4.611070 5.090774 3.486791 34 1 0 1.257290 6.300166 3.066544 35 1 0 0.163398 9.958213 1.145391 36 1 0 2.317585 8.932553 6.595267 37 1 0 1.725694 4.634344 10.041602 38 1 0 1.378775 5.360163 12.066260 39 1 0 0.821058 6.176286 14.312910 40 1 0 0.583158 10.201983 12.801796 41 1 0 1.143620 9.372193 10.532946 42 1 0 4.565171 8.563849 5.111651 43 1 0 4.819202 6.868653 5.598065 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.318424 0.000000 3 F 5.680550 5.451434 0.000000 4 O 2.811307 4.930093 4.246105 0.000000 5 H 2.811292 4.574563 4.583199 0.967047 0.000000 6 N 6.769536 5.084559 5.526659 4.155252 4.771918 7 N 6.438749 5.081518 3.533421 4.000672 4.689215 8 N 5.231307 5.231885 3.683916 2.862049 3.676952 9 N 2.618089 7.917266 4.765632 4.222545 4.236214 10 N 9.345135 15.108686 11.634192 11.738073 11.629682 11 C 7.188297 4.965192 4.748202 4.561339 5.183916 12 C 5.498152 5.219994 4.930578 3.011438 3.755243 13 C 4.161821 5.727597 3.010007 2.343401 3.202842 14 C 3.332746 4.909499 2.852743 1.416370 1.953706 15 C 4.632069 3.624694 2.369101 2.459542 2.575923 16 C 5.205001 2.352915 3.636772 2.772397 2.589745 17 C 6.537666 1.350832 4.101327 4.159224 3.928916 18 C 7.283951 2.373996 3.639126 5.056493 4.926146 19 C 6.880313 3.617929 2.376998 4.874254 4.904347 20 C 5.647640 4.082377 1.373497 3.762643 3.922998 21 C 2.818159 5.913921 2.882966 2.402347 2.654090 22 C 1.786519 6.872466 4.194673 2.881181 2.963342 23 C 1.689085 8.729869 6.617296 4.450045 4.378626 24 C 2.566712 8.874236 6.086159 4.913886 4.865003 25 C 3.989132 10.145293 7.094679 6.368342 6.295266 26 C 4.666925 11.243964 8.442870 7.307037 7.209154 27 C 6.045593 12.453374 9.466017 8.649013 8.542177 28 C 6.761870 12.677059 9.337649 9.151837 9.055099 29 C 6.320020 11.718898 8.141144 8.427861 8.352491 30 C 5.016390 10.429733 6.934180 7.046061 6.985345 31 C 8.180077 14.005570 10.582200 10.572039 10.468176 32 H 8.233389 5.182172 5.299460 5.573742 6.135133 33 H 4.938836 5.650095 5.544435 2.708068 3.438556 34 H 4.889125 2.570516 4.529900 2.407690 2.087344 35 H 8.316928 2.594442 4.548575 6.101880 5.919312 36 H 3.767534 6.177563 2.218261 3.380261 3.604755 37 H 2.421159 9.528770 7.684204 5.224784 5.118453 38 H 4.364475 11.257576 8.811932 7.137550 7.033442 39 H 6.726655 13.318944 10.487250 9.427294 9.309012 40 H 7.160565 12.081114 8.286969 9.066543 8.999727 41 H 4.978907 9.735305 6.004463 6.624256 6.588970 42 H 4.804719 6.184196 2.380808 3.300817 4.072346 43 H 3.743224 6.602640 3.929545 2.496235 3.433041 6 7 8 9 10 6 N 0.000000 7 N 2.275583 0.000000 8 N 2.196769 1.361836 0.000000 9 N 7.964773 6.871224 5.988559 0.000000 10 N 15.504441 14.274118 13.459520 7.608620 0.000000 11 C 1.360754 1.324993 2.083796 7.945304 15.440985 12 C 1.322488 2.218422 1.350201 6.763715 14.263808 13 C 3.600896 2.437469 1.443102 4.614809 12.027369 14 C 4.292592 3.359629 2.473578 3.782947 11.383111 15 C 4.279381 3.161414 2.852203 4.756789 12.220107 16 C 4.101795 3.630377 3.390068 5.755168 13.184855 17 C 4.670671 4.150589 4.318631 6.864399 14.114903 18 C 5.365642 4.319055 4.795013 7.139498 14.159512 19 C 5.467015 3.902004 4.402615 6.369573 13.285122 20 C 4.958771 3.295042 3.464159 5.173948 12.318540 21 C 5.729129 4.564174 3.759401 2.382055 9.942843 22 C 6.694152 5.781903 4.807662 1.344246 8.905837 23 C 8.400505 7.888235 6.731250 2.312873 7.760264 24 C 8.812636 7.940169 6.932271 1.342692 6.856907 25 C 10.228228 9.238891 8.288234 2.435822 5.391791 26 C 11.208662 10.387041 9.351168 3.715924 4.833424 27 C 12.528448 11.609211 10.620310 4.858043 3.511814 28 C 12.954598 11.812708 10.945463 5.063483 2.593499 29 C 12.122562 10.821667 10.057964 4.218189 3.513878 30 C 10.756223 9.504173 8.711399 2.834600 4.834178 31 C 14.353325 13.158519 12.322397 6.456790 1.168867 32 H 2.150510 2.099433 3.125892 8.884433 16.347809 33 H 2.154107 3.243368 2.132962 6.569097 13.969127 34 H 3.952999 4.049082 3.541362 5.920657 13.362089 35 H 6.123235 5.171993 5.774388 8.118368 14.959365 36 H 6.243875 4.727316 4.191295 2.554412 9.745529 37 H 9.116507 8.781096 7.567937 3.348404 7.685985 38 H 11.037976 10.429577 9.303328 4.070229 5.634915 39 H 13.316000 12.503145 11.463816 5.821119 3.492567 40 H 12.634235 11.183180 10.528423 4.858649 3.495075 41 H 10.178169 8.778472 8.096030 2.472867 5.653962 42 H 4.225228 2.510967 2.056208 4.688662 11.860547 43 H 4.009744 3.253669 2.080956 4.494773 11.715920 11 12 13 14 15 11 C 0.000000 12 C 2.087480 0.000000 13 C 3.467974 2.522907 0.000000 14 C 4.264965 3.234169 1.550900 0.000000 15 C 3.971334 3.618069 2.530037 1.560554 0.000000 16 C 4.002018 3.692100 3.520403 2.558544 1.396151 17 C 4.347777 4.612081 4.641958 3.830192 2.399520 18 C 4.699119 5.373002 5.025243 4.363853 2.805921 19 C 4.637717 5.290488 4.369451 3.850446 2.417869 20 C 4.272503 4.486735 3.129942 2.580450 1.394438 21 C 5.617299 4.626037 2.490371 1.476994 2.480298 22 C 6.768242 5.485182 3.508177 2.567691 3.708398 23 C 8.743404 7.113556 5.516303 4.729484 5.961300 24 C 8.945314 7.553474 5.586291 4.790416 5.882513 25 C 10.300526 8.972121 6.902144 6.157114 7.164994 26 C 11.394257 9.920751 7.996395 7.284323 8.372460 27 C 12.660422 11.245099 9.236911 8.547534 9.577752 28 C 12.942706 11.707052 9.525334 8.844312 9.743152 29 C 11.996422 10.921159 8.632216 7.946911 8.732008 30 C 10.656287 9.554696 7.294038 6.573842 7.396158 31 C 14.310854 13.109726 10.894447 10.235508 11.097175 32 H 1.081416 3.130994 4.455253 5.214641 4.711126 33 H 3.148555 1.080197 2.848720 3.354615 4.041226 34 H 4.213417 3.476501 3.751930 2.774798 2.171177 35 H 5.412060 6.286630 6.087613 5.451291 3.892383 36 H 5.901772 5.250816 2.937111 2.194523 2.702124 37 H 9.567541 7.824797 6.416718 5.676477 6.927956 38 H 11.351311 9.735026 8.014730 7.317436 8.494353 39 H 13.518427 12.017639 10.103127 9.430348 10.507046 40 H 12.400659 11.477533 9.108032 8.449804 9.109362 41 H 9.968045 9.032479 6.689921 5.971789 6.660492 42 H 3.761455 3.344282 1.088322 2.184172 2.840444 43 H 4.132032 2.785854 1.092772 2.156956 3.467320 16 17 18 19 20 16 C 0.000000 17 C 1.388239 0.000000 18 C 2.435144 1.396212 0.000000 19 C 2.784914 2.382374 1.380259 0.000000 20 C 2.396045 2.731579 2.384862 1.369343 0.000000 21 C 3.618101 4.776316 5.095099 4.359810 3.052492 22 C 4.639462 5.856508 6.295949 5.645595 4.385879 23 C 6.642697 7.909347 8.526872 8.007749 6.782559 24 C 6.752831 7.920936 8.319726 7.636425 6.439468 25 C 8.075036 9.173156 9.463661 8.710593 7.569804 26 C 9.202032 10.344026 10.727320 10.033887 8.878255 27 C 10.442235 11.533788 11.834410 11.091147 9.978088 28 C 10.692010 11.687731 11.826205 10.991939 9.952337 29 C 9.744296 10.670171 10.696782 9.801636 8.808132 30 C 8.406757 9.377378 9.465066 8.595726 7.547662 31 C 12.056088 13.013046 13.095792 12.236767 11.239707 32 H 4.639918 4.686004 4.858049 4.890738 4.800238 33 H 4.056558 5.136300 6.054505 6.014375 5.108613 34 H 1.083201 2.136623 3.404194 3.866900 3.393398 35 H 3.403015 2.142901 1.089165 2.176178 3.390017 36 H 3.991745 4.933271 4.949615 3.989173 2.740831 37 H 7.513154 8.792575 9.487240 9.030216 7.814456 38 H 9.228332 10.433111 10.947620 10.342089 9.151977 39 H 11.324435 12.443722 12.804000 12.098117 10.971475 40 H 10.163552 10.994899 10.887852 9.932228 9.025035 41 H 7.731957 8.627462 8.604046 7.673186 6.670412 42 H 4.038867 4.978553 5.062403 4.154788 2.933643 43 H 4.374909 5.592629 6.074955 5.439586 4.164782 21 22 23 24 25 21 C 0.000000 22 C 1.380040 0.000000 23 C 3.794713 2.431492 0.000000 24 C 3.530308 2.226015 1.403090 0.000000 25 C 4.806659 3.603143 2.544121 1.465278 0.000000 26 C 6.021314 4.725903 3.002786 2.502009 1.402801 27 C 7.222888 5.984636 4.386764 3.770869 2.422778 28 C 7.426906 6.336274 5.207015 4.263429 2.798293 29 C 6.485588 5.554455 4.963066 3.754603 2.422831 30 C 5.119436 4.171624 3.792469 2.478318 1.403415 31 C 8.803367 7.745785 6.605653 5.688047 4.222924 32 H 6.533272 7.740272 9.779525 9.931872 11.266534 33 H 4.651928 5.262518 6.572712 7.190629 8.629812 34 H 3.915673 4.709714 6.421562 6.752855 8.134629 35 H 6.147690 7.326329 9.532153 9.297508 10.397573 36 H 1.085001 2.084951 4.462227 3.870574 4.928682 37 H 4.841944 3.495279 1.081604 2.236704 2.927998 38 H 6.194401 4.833344 2.688876 2.736926 2.166070 39 H 8.155605 6.872057 5.038898 4.647184 3.406714 40 H 6.973019 6.200316 5.911561 4.624666 3.407457 41 H 4.494956 3.786493 4.071894 2.670258 2.149331 42 H 2.683688 3.809224 5.953716 5.780495 6.968473 43 H 2.784355 3.413904 5.048981 5.266686 6.580290 26 27 28 29 30 26 C 0.000000 27 C 1.384630 0.000000 28 C 2.411786 1.403421 0.000000 29 C 2.792060 2.430790 1.404099 0.000000 30 C 2.418446 2.791784 2.411558 1.383832 0.000000 31 C 3.713387 2.448871 1.424632 2.450687 3.713869 32 H 12.394259 13.643173 13.874224 12.881867 11.556127 33 H 9.463096 10.815738 11.394789 10.719805 9.354647 34 H 9.148308 10.440460 10.827172 9.991586 8.636023 35 H 11.666462 12.740067 12.683289 11.530157 10.339514 36 H 6.254841 7.331105 7.328853 6.238231 4.937239 37 H 2.860638 4.191020 5.246930 5.290752 4.308408 38 H 1.085042 2.130543 3.388764 3.877026 3.408419 39 H 2.147296 1.084341 2.158897 3.412480 3.876106 40 H 3.876642 3.412292 2.159209 1.084604 2.147415 41 H 3.397254 3.876107 3.398587 2.145852 1.084404 42 H 8.145209 9.299110 9.439552 8.448985 7.165422 43 H 7.553268 8.811167 9.209240 8.435041 7.113974 31 32 33 34 35 31 C 0.000000 32 H 15.228062 0.000000 33 H 12.807949 4.164163 0.000000 34 H 12.216570 4.935533 3.589857 0.000000 35 H 13.919808 5.386891 6.996849 4.274194 0.000000 36 H 8.643686 6.717111 5.448116 4.528308 5.949256 37 H 6.572094 10.621317 7.176300 7.186501 10.484604 38 H 4.577351 12.383573 9.172110 9.049489 11.911532 39 H 2.671294 14.521644 11.521606 11.255505 13.715650 40 H 2.673233 13.233977 11.363004 10.509697 11.666507 41 H 4.593521 10.819646 8.944388 8.074492 9.456767 42 H 10.759500 4.605777 3.834648 4.499866 6.086960 43 H 10.581024 5.162499 2.767969 4.406698 7.144802 36 37 38 39 40 36 H 0.000000 37 H 5.540953 0.000000 38 H 6.601144 2.178625 0.000000 39 H 8.330583 4.630337 2.454494 0.000000 40 H 6.568157 6.318438 4.961575 4.306541 0.000000 41 H 4.132408 4.798692 4.301480 4.960443 2.479989 42 H 2.718217 6.914336 8.293570 10.216751 8.813525 43 H 3.392961 5.857214 7.479949 9.613172 8.997161 41 42 43 41 H 0.000000 42 H 6.461492 0.000000 43 H 6.643093 1.781802 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): 0.3450175 0.0570255 0.0542938 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2809.4502466095 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-17377.chk" B after Tr= 0.000004 -0.000001 -0.000001 Rot= 1.000000 -0.000000 -0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37002432. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 3051. Iteration 1 A*A^-1 deviation from orthogonality is 2.43D-15 for 3076 2925. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 2802. Iteration 1 A^-1*A deviation from orthogonality is 3.33D-15 for 2490 1730. Error on total polarization charges = 0.00971 SCF Done: E(RM06L) = -1754.61736568 A.U. after 4 cycles NFock= 4 Conv=0.96D-08 -V/T= 2.0065 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000001622 0.000000197 0.000000377 2 9 0.000002003 0.000000023 -0.000000711 3 9 0.000002207 -0.000000725 -0.000000259 4 8 -0.000000214 -0.000000565 0.000000495 5 1 -0.000000297 -0.000000049 0.000000172 6 7 0.000001248 -0.000002344 0.000001304 7 7 0.000002409 -0.000002128 0.000000830 8 7 0.000000713 -0.000002117 0.000001092 9 7 -0.000000578 0.000000526 -0.000000261 10 7 -0.000002518 0.000002863 -0.000001058 11 6 0.000001527 -0.000002692 0.000000898 12 6 0.000000815 -0.000002117 0.000001113 13 6 0.000000579 -0.000001516 0.000000789 14 6 0.000000432 -0.000000620 0.000000321 15 6 0.000001399 -0.000000552 -0.000000096 16 6 0.000001270 -0.000000284 -0.000000340 17 6 0.000002012 -0.000000098 -0.000000638 18 6 0.000002833 -0.000000244 -0.000000887 19 6 0.000002798 -0.000000309 -0.000000849 20 6 0.000001970 -0.000000463 -0.000000334 21 6 0.000000298 -0.000000241 0.000000075 22 6 -0.000000442 0.000000233 0.000000070 23 6 -0.000001913 0.000000619 0.000000261 24 6 -0.000001515 0.000000916 -0.000000075 25 6 -0.000001699 0.000001320 -0.000000270 26 6 -0.000002550 0.000001502 -0.000000091 27 6 -0.000002785 0.000001966 -0.000000282 28 6 -0.000002111 0.000002079 -0.000000686 29 6 -0.000001240 0.000001844 -0.000000792 30 6 -0.000001017 0.000001434 -0.000000626 31 6 -0.000002332 0.000002528 -0.000000852 32 1 0.000002517 -0.000002827 0.000001058 33 1 -0.000000097 -0.000001978 0.000001390 34 1 0.000000705 -0.000000245 -0.000000087 35 1 0.000003374 -0.000000032 -0.000001166 36 1 0.000000825 -0.000000162 -0.000000204 37 1 -0.000002716 0.000000808 0.000000430 38 1 -0.000003056 0.000001404 0.000000138 39 1 -0.000003441 0.000002142 -0.000000225 40 1 -0.000000738 0.000001964 -0.000001076 41 1 -0.000000360 0.000001231 -0.000000705 42 1 0.000001186 -0.000001613 0.000000719 43 1 0.000000118 -0.000001676 0.000001038 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003441 RMS 0.000001414 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000213 RMS 0.000000043 Search for a local minimum. Step number 29 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 29 DE= 1.05D-11 DEPred=-8.22D-12 R=-1.27D+00 Trust test=-1.27D+00 RLast= 5.15D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 ITU= 1 1 1 0 1 0 -1 1 0 Eigenvalues --- 0.00244 0.00583 0.00673 0.00954 0.01143 Eigenvalues --- 0.01249 0.01523 0.01584 0.01665 0.01798 Eigenvalues --- 0.01805 0.01828 0.01976 0.02041 0.02047 Eigenvalues --- 0.02061 0.02120 0.02127 0.02137 0.02170 Eigenvalues --- 0.02172 0.02191 0.02206 0.02212 0.02246 Eigenvalues --- 0.02274 0.02283 0.02383 0.02438 0.02455 Eigenvalues --- 0.02467 0.02822 0.03606 0.04615 0.05294 Eigenvalues --- 0.05523 0.05848 0.06586 0.07084 0.07531 Eigenvalues --- 0.08492 0.08558 0.09218 0.12673 0.13387 Eigenvalues --- 0.15203 0.15416 0.15862 0.15982 0.16000 Eigenvalues --- 0.16002 0.16005 0.16033 0.16050 0.16156 Eigenvalues --- 0.16433 0.17481 0.20343 0.21498 0.22121 Eigenvalues --- 0.22935 0.23154 0.23367 0.23638 0.23924 Eigenvalues --- 0.24046 0.24194 0.24625 0.24951 0.24972 Eigenvalues --- 0.25044 0.25133 0.25873 0.26090 0.26248 Eigenvalues --- 0.26680 0.30640 0.32205 0.33846 0.34085 Eigenvalues --- 0.34268 0.34651 0.34856 0.35031 0.35105 Eigenvalues --- 0.35145 0.35185 0.35282 0.35479 0.35664 Eigenvalues --- 0.35848 0.36338 0.36806 0.37769 0.39674 Eigenvalues --- 0.40455 0.41412 0.41609 0.41813 0.42317 Eigenvalues --- 0.43349 0.43812 0.44414 0.45049 0.45387 Eigenvalues --- 0.45802 0.46511 0.46668 0.46824 0.48879 Eigenvalues --- 0.49007 0.50899 0.51199 0.51482 0.52188 Eigenvalues --- 0.53096 0.54146 0.54622 0.55052 0.56102 Eigenvalues --- 0.59022 0.65754 1.22470 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 29 28 27 26 25 24 23 22 21 20 RFO step: Lambda=-3.14776827D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.43842262D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000439 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 3.37603 -0.00000 0.00000 -0.00000 -0.00000 3.37603 R2 3.19191 0.00000 0.00000 -0.00000 -0.00000 3.19191 R3 2.55270 -0.00000 0.00000 -0.00000 -0.00000 2.55270 R4 2.59553 0.00000 0.00000 0.00000 0.00000 2.59553 R5 1.82745 -0.00000 0.00000 -0.00000 -0.00000 1.82745 R6 2.67655 -0.00000 0.00000 -0.00000 -0.00000 2.67655 R7 2.57145 -0.00000 0.00000 -0.00000 -0.00000 2.57145 R8 2.49914 -0.00000 0.00000 -0.00000 -0.00000 2.49914 R9 2.57350 0.00000 0.00000 0.00000 0.00000 2.57350 R10 2.50387 0.00000 0.00000 0.00000 0.00000 2.50387 R11 2.55151 0.00000 0.00000 0.00000 0.00000 2.55151 R12 2.72707 0.00000 0.00000 0.00000 0.00000 2.72707 R13 2.54026 -0.00000 0.00000 -0.00000 -0.00000 2.54026 R14 2.53732 0.00000 0.00000 0.00000 0.00000 2.53732 R15 2.20884 -0.00000 0.00000 -0.00000 -0.00000 2.20884 R16 2.04358 -0.00000 0.00000 -0.00000 -0.00000 2.04358 R17 2.04128 0.00000 0.00000 0.00000 0.00000 2.04128 R18 2.93078 0.00000 0.00000 0.00000 0.00000 2.93078 R19 2.05663 0.00000 0.00000 0.00000 0.00000 2.05663 R20 2.06504 -0.00000 0.00000 -0.00000 -0.00000 2.06504 R21 2.94902 0.00000 0.00000 -0.00000 -0.00000 2.94902 R22 2.79111 -0.00000 0.00000 -0.00000 -0.00000 2.79111 R23 2.63834 0.00000 0.00000 0.00000 0.00000 2.63834 R24 2.63511 0.00000 0.00000 0.00000 0.00000 2.63511 R25 2.62339 -0.00000 0.00000 -0.00000 -0.00000 2.62339 R26 2.04695 -0.00000 0.00000 -0.00000 -0.00000 2.04695 R27 2.63846 -0.00000 0.00000 -0.00000 -0.00000 2.63846 R28 2.60831 -0.00000 0.00000 0.00000 0.00000 2.60831 R29 2.05822 -0.00000 0.00000 -0.00000 -0.00000 2.05822 R30 2.58768 0.00000 0.00000 0.00000 0.00000 2.58768 R31 2.60790 -0.00000 0.00000 -0.00000 -0.00000 2.60790 R32 2.05035 -0.00000 0.00000 -0.00000 -0.00000 2.05035 R33 2.65145 0.00000 0.00000 0.00000 0.00000 2.65146 R34 2.04394 0.00000 0.00000 0.00000 0.00000 2.04394 R35 2.76897 0.00000 0.00000 0.00000 0.00000 2.76897 R36 2.65091 0.00000 0.00000 0.00000 0.00000 2.65091 R37 2.65207 -0.00000 0.00000 -0.00000 -0.00000 2.65207 R38 2.61657 0.00000 0.00000 0.00000 0.00000 2.61657 R39 2.05043 0.00000 0.00000 -0.00000 -0.00000 2.05043 R40 2.65208 -0.00000 0.00000 -0.00000 -0.00000 2.65208 R41 2.04911 -0.00000 0.00000 -0.00000 -0.00000 2.04911 R42 2.65336 -0.00000 0.00000 0.00000 0.00000 2.65336 R43 2.69216 0.00000 0.00000 -0.00000 -0.00000 2.69216 R44 2.61506 0.00000 0.00000 0.00000 0.00000 2.61506 R45 2.04961 -0.00000 0.00000 -0.00000 -0.00000 2.04961 R46 2.04923 -0.00000 0.00000 -0.00000 -0.00000 2.04923 A1 1.54884 0.00000 0.00000 -0.00000 -0.00000 1.54884 A2 1.89617 -0.00000 0.00000 -0.00000 -0.00000 1.89617 A3 1.78269 0.00000 0.00000 0.00000 0.00000 1.78269 A4 1.77505 0.00000 0.00000 0.00000 0.00000 1.77505 A5 1.91581 -0.00000 0.00000 -0.00000 -0.00000 1.91581 A6 2.10585 -0.00000 0.00000 -0.00000 -0.00000 2.10585 A7 2.25380 0.00000 0.00000 0.00000 0.00000 2.25380 A8 1.95270 0.00000 0.00000 0.00000 0.00000 1.95270 A9 2.02158 0.00000 0.00000 0.00000 0.00000 2.02158 A10 2.14702 0.00000 0.00000 0.00000 0.00000 2.14702 A11 2.11453 -0.00000 0.00000 -0.00000 -0.00000 2.11453 A12 1.92952 0.00000 0.00000 0.00000 0.00000 1.92952 A13 2.21873 0.00000 0.00000 0.00000 0.00000 2.21873 A14 2.13493 -0.00000 0.00000 -0.00000 -0.00000 2.13493 A15 1.94369 0.00000 0.00000 0.00000 0.00000 1.94369 A16 1.88172 -0.00000 0.00000 -0.00000 -0.00000 1.88172 A17 1.91143 -0.00000 0.00000 -0.00000 -0.00000 1.91143 A18 1.92816 -0.00000 0.00000 -0.00000 -0.00000 1.92816 A19 1.88669 -0.00000 0.00000 0.00000 0.00000 1.88669 A20 1.91213 0.00000 0.00000 -0.00000 -0.00000 1.91213 A21 1.81920 -0.00000 0.00000 -0.00000 -0.00000 1.81920 A22 1.94306 -0.00000 0.00000 -0.00000 -0.00000 1.94306 A23 1.95898 -0.00000 0.00000 -0.00000 -0.00000 1.95898 A24 1.89903 0.00000 0.00000 0.00000 0.00000 1.89904 A25 1.93109 -0.00000 0.00000 -0.00000 -0.00000 1.93109 A26 1.91027 0.00000 0.00000 0.00000 0.00000 1.91027 A27 2.08985 -0.00000 0.00000 -0.00000 -0.00000 2.08985 A28 2.12190 0.00000 0.00000 0.00000 0.00000 2.12190 A29 2.06513 -0.00000 0.00000 -0.00000 -0.00000 2.06513 A30 2.07752 0.00000 0.00000 0.00000 0.00000 2.07752 A31 2.12488 -0.00000 0.00000 -0.00000 -0.00000 2.12488 A32 2.07944 -0.00000 0.00000 0.00000 0.00000 2.07944 A33 2.06659 -0.00000 0.00000 -0.00000 -0.00000 2.06659 A34 2.08696 0.00000 0.00000 0.00000 0.00000 2.08696 A35 2.12901 0.00000 0.00000 0.00000 0.00000 2.12901 A36 2.06293 0.00000 0.00000 0.00000 0.00000 2.06293 A37 2.07013 -0.00000 0.00000 -0.00000 -0.00000 2.07013 A38 2.14946 -0.00000 0.00000 -0.00000 -0.00000 2.14946 A39 2.09969 -0.00000 0.00000 -0.00000 -0.00000 2.09969 A40 2.05458 0.00000 0.00000 -0.00000 -0.00000 2.05458 A41 2.09677 -0.00000 0.00000 -0.00000 -0.00000 2.09677 A42 2.13017 -0.00000 0.00000 0.00000 0.00000 2.13017 A43 2.23315 -0.00000 0.00000 -0.00000 -0.00000 2.23315 A44 2.04278 0.00000 0.00000 0.00000 0.00000 2.04278 A45 2.00701 0.00000 0.00000 0.00000 0.00000 2.00701 A46 1.96749 0.00000 0.00000 0.00000 0.00000 1.96749 A47 2.18602 -0.00000 0.00000 -0.00000 -0.00000 2.18602 A48 2.12821 0.00000 0.00000 0.00000 0.00000 2.12821 A49 1.95267 -0.00000 0.00000 -0.00000 -0.00000 1.95267 A50 2.09826 0.00000 0.00000 0.00000 0.00000 2.09826 A51 2.23222 0.00000 0.00000 -0.00000 -0.00000 2.23221 A52 2.00290 -0.00000 0.00000 -0.00000 -0.00000 2.00290 A53 2.09908 0.00000 0.00000 0.00000 0.00000 2.09908 A54 2.18119 -0.00000 0.00000 -0.00000 -0.00000 2.18119 A55 2.11977 0.00000 0.00000 0.00000 0.00000 2.11977 A56 2.08573 -0.00000 0.00000 -0.00000 -0.00000 2.08573 A57 2.07768 -0.00000 0.00000 -0.00000 -0.00000 2.07768 A58 2.10706 0.00000 0.00000 0.00000 0.00000 2.10706 A59 2.10375 -0.00000 0.00000 -0.00000 -0.00000 2.10375 A60 2.07237 0.00000 0.00000 0.00000 0.00000 2.07237 A61 2.09045 -0.00000 0.00000 -0.00000 -0.00000 2.09045 A62 2.10074 0.00000 0.00000 0.00000 0.00000 2.10074 A63 2.09199 0.00000 0.00000 0.00000 0.00000 2.09199 A64 2.09355 0.00000 0.00000 0.00000 0.00000 2.09355 A65 2.09395 -0.00000 0.00000 -0.00000 -0.00000 2.09395 A66 2.09569 0.00000 0.00000 0.00000 0.00000 2.09569 A67 2.09027 0.00000 0.00000 0.00000 0.00000 2.09027 A68 2.09115 -0.00000 0.00000 -0.00000 -0.00000 2.09115 A69 2.10177 -0.00000 0.00000 -0.00000 -0.00000 2.10177 A70 2.10736 -0.00000 0.00000 -0.00000 -0.00000 2.10736 A71 2.07637 -0.00000 0.00000 -0.00000 -0.00000 2.07637 A72 2.09945 0.00000 0.00000 0.00000 0.00000 2.09945 A73 3.14162 0.00000 0.00000 -0.00000 -0.00000 3.14162 A74 3.14176 -0.00000 0.00000 -0.00000 -0.00000 3.14176 D1 -0.01463 -0.00000 0.00000 -0.00000 -0.00000 -0.01463 D2 3.06954 -0.00000 0.00000 -0.00000 -0.00000 3.06954 D3 0.00536 0.00000 0.00000 0.00000 0.00000 0.00537 D4 3.13754 0.00000 0.00000 0.00000 0.00000 3.13754 D5 -2.98226 -0.00000 0.00000 -0.00000 -0.00000 -2.98226 D6 -0.93788 -0.00000 0.00000 -0.00000 -0.00000 -0.93788 D7 1.21037 -0.00000 0.00000 -0.00000 -0.00000 1.21037 D8 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-3.12008 -0.00000 0.00000 -0.00000 -0.00000 -3.12008 D64 0.05955 -0.00000 0.00000 -0.00000 -0.00000 0.05955 D65 0.06010 -0.00000 0.00000 -0.00000 -0.00000 0.06010 D66 -3.04346 -0.00000 0.00000 -0.00000 -0.00000 -3.04346 D67 -0.02939 -0.00000 0.00000 -0.00000 -0.00000 -0.02939 D68 3.07232 -0.00000 0.00000 -0.00000 -0.00000 3.07232 D69 3.05382 -0.00000 0.00000 -0.00000 -0.00000 3.05382 D70 -0.02437 0.00000 0.00000 0.00000 0.00000 -0.02437 D71 0.03405 -0.00000 0.00000 -0.00000 -0.00000 0.03405 D72 3.11323 -0.00000 0.00000 -0.00000 -0.00000 3.11323 D73 -3.08248 -0.00000 0.00000 -0.00000 -0.00000 -3.08248 D74 -0.00330 -0.00000 0.00000 -0.00000 -0.00000 -0.00331 D75 0.00485 -0.00000 0.00000 -0.00000 -0.00000 0.00485 D76 3.14011 -0.00000 0.00000 -0.00000 -0.00000 3.14011 D77 -3.12643 -0.00000 0.00000 -0.00000 -0.00000 -3.12643 D78 0.00883 0.00000 0.00000 0.00000 0.00000 0.00883 D79 -3.08525 0.00000 0.00000 0.00000 0.00000 -3.08525 D80 0.05337 0.00000 0.00000 0.00000 0.00000 0.05337 D81 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0.00000 0.00000 0.00000 0.00020 D100 -3.14138 -0.00000 0.00000 -0.00000 -0.00000 -3.14138 D101 3.14039 -0.00000 0.00000 -0.00000 -0.00000 3.14039 D102 -0.00120 -0.00000 0.00000 -0.00000 -0.00000 -0.00120 D103 0.00082 0.00000 0.00000 0.00000 0.00000 0.00082 D104 -3.14114 -0.00000 0.00000 -0.00000 -0.00000 -3.14115 D105 -3.14078 0.00000 0.00000 0.00000 0.00000 -3.14078 D106 0.00044 0.00000 0.00000 0.00000 0.00000 0.00044 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000024 0.000006 NO RMS Displacement 0.000004 0.000004 NO Predicted change in Energy=-4.340770D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.175724 5.357356 7.775166 2 9 0 0.039446 7.367816 1.070415 3 9 0 2.829073 10.167613 4.825045 4 8 0 2.569174 5.935563 5.052242 5 1 0 1.619624 5.752494 5.047902 6 7 0 4.946169 6.168437 1.651973 7 7 0 4.798963 8.214940 2.636065 8 7 0 4.641366 7.222426 3.555128 9 7 0 1.772988 7.738331 8.786676 10 7 0 0.083087 9.097200 16.079742 11 6 0 4.981700 7.522438 1.521321 12 6 0 4.720384 6.019757 2.946535 13 6 0 4.279576 7.531773 4.917463 14 6 0 2.759973 7.335102 5.157082 15 6 0 1.972626 8.099978 4.047857 16 6 0 1.291085 7.382831 3.062747 17 6 0 0.697460 8.074085 2.015376 18 6 0 0.724759 9.467974 1.939633 19 6 0 1.427047 10.159981 2.905570 20 6 0 2.046135 9.487035 3.924870 21 6 0 2.370491 7.854599 6.483709 22 6 0 2.086489 7.135467 7.626819 23 6 0 1.806259 5.512967 9.415986 24 6 0 1.626284 6.854229 9.786508 25 6 0 1.295650 7.315248 11.137501 26 6 0 1.202323 6.420534 12.213897 27 6 0 0.890382 6.872897 13.484826 28 6 0 0.665297 8.241040 13.701873 29 6 0 0.757353 9.145092 12.631495 30 6 0 1.069897 8.681468 11.365651 31 6 0 0.345399 8.711311 15.008046 32 1 0 5.156793 8.018855 0.576665 33 1 0 4.611067 5.090775 3.486782 34 1 0 1.257292 6.300164 3.066543 35 1 0 0.163403 9.958210 1.145387 36 1 0 2.317584 8.932552 6.595267 37 1 0 1.725691 4.634344 10.041603 38 1 0 1.378777 5.360164 12.066262 39 1 0 0.821063 6.176288 14.312912 40 1 0 0.583158 10.201983 12.801796 41 1 0 1.143616 9.372193 10.532946 42 1 0 4.565172 8.563843 5.111658 43 1 0 4.819200 6.868645 5.598064 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.318423 0.000000 3 F 5.680551 5.451434 0.000000 4 O 2.811306 4.930093 4.246106 0.000000 5 H 2.811289 4.574564 4.583199 0.967047 0.000000 6 N 6.769543 5.084550 5.526653 4.155257 4.771923 7 N 6.438752 5.081523 3.533417 4.000678 4.689222 8 N 5.231309 5.231883 3.683914 2.862052 3.676955 9 N 2.618089 7.917268 4.765632 4.222545 4.236213 10 N 9.345135 15.108692 11.634192 11.738072 11.629682 11 C 7.188300 4.965188 4.748194 4.561344 5.183921 12 C 5.498158 5.219987 4.930575 3.011444 3.755248 13 C 4.161821 5.727596 3.010009 2.343401 3.202842 14 C 3.332745 4.909499 2.852743 1.416370 1.953706 15 C 4.632068 3.624694 2.369101 2.459542 2.575923 16 C 5.205000 2.352915 3.636773 2.772397 2.589746 17 C 6.537665 1.350832 4.101327 4.159224 3.928917 18 C 7.283950 2.373996 3.639126 5.056493 4.926146 19 C 6.880312 3.617929 2.376999 4.874255 4.904347 20 C 5.647639 4.082377 1.373497 3.762644 3.922998 21 C 2.818159 5.913922 2.882967 2.402347 2.654089 22 C 1.786519 6.872467 4.194673 2.881180 2.963341 23 C 1.689085 8.729871 6.617296 4.450044 4.378625 24 C 2.566712 8.874238 6.086159 4.913885 4.865003 25 C 3.989132 10.145296 7.094679 6.368342 6.295266 26 C 4.666925 11.243968 8.442870 7.307037 7.209154 27 C 6.045593 12.453378 9.466017 8.649013 8.542176 28 C 6.761870 12.677064 9.337649 9.151836 9.055099 29 C 6.320020 11.718902 8.141144 8.427861 8.352491 30 C 5.016390 10.429736 6.934180 7.046060 6.985345 31 C 8.180077 14.005575 10.582200 10.572038 10.468176 32 H 8.233393 5.182169 5.299450 5.573747 6.135138 33 H 4.938845 5.650085 5.544433 2.708072 3.438560 34 H 4.889124 2.570516 4.529900 2.407689 2.087346 35 H 8.316927 2.594442 4.548575 6.101880 5.919312 36 H 3.767534 6.177564 2.218261 3.380261 3.604755 37 H 2.421159 9.528772 7.684204 5.224783 5.118452 38 H 4.364475 11.257580 8.811932 7.137549 7.033442 39 H 6.726655 13.318949 10.487250 9.427293 9.309012 40 H 7.160565 12.081118 8.286970 9.066542 8.999727 41 H 4.978907 9.735307 6.004464 6.624255 6.588969 42 H 4.804716 6.184199 2.380811 3.300817 4.072346 43 H 3.743225 6.602637 3.929549 2.496233 3.433039 6 7 8 9 10 6 N 0.000000 7 N 2.275583 0.000000 8 N 2.196770 1.361836 0.000000 9 N 7.964774 6.871222 5.988559 0.000000 10 N 15.504443 14.274114 13.459519 7.608620 0.000000 11 C 1.360754 1.324993 2.083796 7.945302 15.440982 12 C 1.322488 2.218422 1.350201 6.763718 14.263811 13 C 3.600896 2.437469 1.443102 4.614809 12.027367 14 C 4.292592 3.359631 2.473578 3.782947 11.383111 15 C 4.279377 3.161417 2.852201 4.756790 12.220109 16 C 4.101789 3.630382 3.390067 5.755170 13.184858 17 C 4.670662 4.150593 4.318628 6.864401 14.114908 18 C 5.365631 4.319057 4.795010 7.139499 14.159516 19 C 5.467005 3.902004 4.402613 6.369574 13.285125 20 C 4.958765 3.295043 3.464157 5.173948 12.318541 21 C 5.729130 4.564174 3.759402 2.382055 9.942843 22 C 6.694154 5.781903 4.807663 1.344246 8.905837 23 C 8.400510 7.888235 6.731251 2.312873 7.760264 24 C 8.812639 7.940168 6.932272 1.342692 6.856907 25 C 10.228231 9.238889 8.288233 2.435822 5.391791 26 C 11.208665 10.387039 9.351167 3.715924 4.833424 27 C 12.528451 11.609208 10.620309 4.858043 3.511814 28 C 12.954600 11.812705 10.945462 5.063483 2.593499 29 C 12.122564 10.821664 10.057964 4.218189 3.513878 30 C 10.756224 9.504171 8.711399 2.834600 4.834178 31 C 14.353326 13.158516 12.322396 6.456791 1.168867 32 H 2.150510 2.099433 3.125892 8.884430 16.347804 33 H 2.154107 3.243368 2.132962 6.569103 13.969133 34 H 3.952996 4.049088 3.541361 5.920658 13.362093 35 H 6.123223 5.171995 5.774385 8.118370 14.959370 36 H 6.243873 4.727313 4.191293 2.554412 9.745530 37 H 9.116513 8.781097 7.567938 3.348404 7.685985 38 H 11.037980 10.429575 9.303328 4.070229 5.634915 39 H 13.316003 12.503142 11.463815 5.821119 3.492567 40 H 12.634236 11.183177 10.528423 4.858649 3.495075 41 H 10.178170 8.778470 8.096030 2.472867 5.653962 42 H 4.225228 2.510967 2.056208 4.688658 11.860541 43 H 4.009744 3.253668 2.080955 4.494775 11.715921 11 12 13 14 15 11 C 0.000000 12 C 2.087480 0.000000 13 C 3.467974 2.522907 0.000000 14 C 4.264965 3.234171 1.550900 0.000000 15 C 3.971330 3.618066 2.530038 1.560554 0.000000 16 C 4.002015 3.692095 3.520403 2.558544 1.396151 17 C 4.347771 4.612075 4.641957 3.830192 2.399521 18 C 4.699110 5.372994 5.025243 4.363853 2.805921 19 C 4.637707 5.290482 4.369452 3.850447 2.417869 20 C 4.272497 4.486732 3.129944 2.580451 1.394438 21 C 5.617298 4.626039 2.490371 1.476994 2.480298 22 C 6.768242 5.485186 3.508176 2.567691 3.708398 23 C 8.743405 7.113561 5.516302 4.729483 5.961301 24 C 8.945314 7.553478 5.586290 4.790415 5.882513 25 C 10.300525 8.972125 6.902143 6.157114 7.164995 26 C 11.394256 9.920755 7.996393 7.284322 8.372461 27 C 12.660421 11.245103 9.236908 8.547534 9.577753 28 C 12.942704 11.707055 9.525332 8.844312 9.743153 29 C 11.996419 10.921162 8.632215 7.946911 8.732009 30 C 10.656284 9.554699 7.294037 6.573842 7.396159 31 C 14.310851 13.109729 10.894445 10.235507 11.097177 32 H 1.081416 3.130994 4.455253 5.214640 4.711122 33 H 3.148555 1.080197 2.848720 3.354617 4.041222 34 H 4.213417 3.476497 3.751929 2.774797 2.171177 35 H 5.412051 6.286622 6.087613 5.451291 3.892384 36 H 5.901768 5.250816 2.937111 2.194523 2.702124 37 H 9.567544 7.824803 6.416716 5.676476 6.927956 38 H 11.351311 9.735031 8.014727 7.317435 8.494354 39 H 13.518426 12.017643 10.103125 9.430348 10.507047 40 H 12.400655 11.477536 9.108032 8.449804 9.109363 41 H 9.968043 9.032482 6.689921 5.971789 6.660493 42 H 3.761455 3.344282 1.088322 2.184173 2.840447 43 H 4.132032 2.785854 1.092772 2.156956 3.467319 16 17 18 19 20 16 C 0.000000 17 C 1.388239 0.000000 18 C 2.435144 1.396212 0.000000 19 C 2.784914 2.382374 1.380259 0.000000 20 C 2.396045 2.731579 2.384862 1.369343 0.000000 21 C 3.618102 4.776317 5.095099 4.359811 3.052492 22 C 4.639462 5.856509 6.295950 5.645595 4.385878 23 C 6.642698 7.909348 8.526873 8.007750 6.782559 24 C 6.752832 7.920938 8.319727 7.636426 6.439468 25 C 8.075038 9.173158 9.463663 8.710595 7.569804 26 C 9.202035 10.344030 10.727323 10.033889 8.878255 27 C 10.442238 11.533792 11.834413 11.091149 9.978088 28 C 10.692013 11.687735 11.826208 10.991941 9.952337 29 C 9.744299 10.670175 10.696786 9.801638 8.808132 30 C 8.406759 9.377381 9.465069 8.595728 7.547662 31 C 12.056092 13.013050 13.095796 12.236770 11.239708 32 H 4.639916 4.685999 4.858040 4.890728 4.800231 33 H 4.056551 5.136292 6.054497 6.014369 5.108610 34 H 1.083201 2.136623 3.404194 3.866900 3.393398 35 H 3.403015 2.142901 1.089164 2.176178 3.390017 36 H 3.991746 4.933272 4.949616 3.989173 2.740831 37 H 7.513155 8.792576 9.487242 9.030217 7.814456 38 H 9.228334 10.433114 10.947623 10.342091 9.151977 39 H 11.324438 12.443726 12.804004 12.098119 10.971475 40 H 10.163555 10.994902 10.887856 9.932231 9.025036 41 H 7.731959 8.627465 8.604048 7.673188 6.670412 42 H 4.038870 4.978556 5.062407 4.154793 2.933648 43 H 4.374907 5.592627 6.074955 5.439588 4.164784 21 22 23 24 25 21 C 0.000000 22 C 1.380040 0.000000 23 C 3.794713 2.431492 0.000000 24 C 3.530307 2.226015 1.403090 0.000000 25 C 4.806659 3.603143 2.544121 1.465278 0.000000 26 C 6.021314 4.725904 3.002786 2.502009 1.402801 27 C 7.222888 5.984636 4.386764 3.770869 2.422778 28 C 7.426906 6.336274 5.207015 4.263429 2.798293 29 C 6.485589 5.554455 4.963066 3.754603 2.422831 30 C 5.119436 4.171624 3.792469 2.478318 1.403415 31 C 8.803367 7.745785 6.605653 5.688047 4.222924 32 H 6.533270 7.740272 9.779526 9.931870 11.266532 33 H 4.651932 5.262524 6.572720 7.190636 8.629818 34 H 3.915674 4.709715 6.421563 6.752857 8.134632 35 H 6.147690 7.326329 9.532155 9.297510 10.397576 36 H 1.085001 2.084951 4.462226 3.870574 4.928682 37 H 4.841944 3.495279 1.081604 2.236704 2.927998 38 H 6.194401 4.833344 2.688876 2.736926 2.166070 39 H 8.155605 6.872057 5.038898 4.647184 3.406714 40 H 6.973019 6.200316 5.911561 4.624666 3.407457 41 H 4.494957 3.786493 4.071894 2.670258 2.149331 42 H 2.683687 3.809221 5.953711 5.780490 6.968468 43 H 2.784357 3.413905 5.048980 5.266686 6.580290 26 27 28 29 30 26 C 0.000000 27 C 1.384630 0.000000 28 C 2.411786 1.403420 0.000000 29 C 2.792060 2.430790 1.404099 0.000000 30 C 2.418446 2.791784 2.411558 1.383832 0.000000 31 C 3.713387 2.448871 1.424632 2.450687 3.713869 32 H 12.394258 13.643170 13.874220 12.881863 11.556123 33 H 9.463103 10.815745 11.394795 10.719811 9.354653 34 H 9.148311 10.440463 10.827175 9.991589 8.636025 35 H 11.666466 12.740071 12.683293 11.530161 10.339517 36 H 6.254841 7.331105 7.328853 6.238232 4.937239 37 H 2.860638 4.191020 5.246930 5.290752 4.308408 38 H 1.085042 2.130543 3.388764 3.877026 3.408419 39 H 2.147296 1.084341 2.158896 3.412480 3.876106 40 H 3.876642 3.412292 2.159209 1.084604 2.147415 41 H 3.397254 3.876107 3.398587 2.145852 1.084404 42 H 8.145203 9.299104 9.439546 8.448981 7.165418 43 H 7.553267 8.811166 9.209240 8.435043 7.113976 31 32 33 34 35 31 C 0.000000 32 H 15.228058 0.000000 33 H 12.807955 4.164162 0.000000 34 H 12.216574 4.935534 3.589851 0.000000 35 H 13.919813 5.386881 6.996840 4.274194 0.000000 36 H 8.643686 6.717106 5.448118 4.528309 5.949258 37 H 6.572094 10.621319 7.176308 7.186502 10.484606 38 H 4.577351 12.383572 9.172118 9.049492 11.911535 39 H 2.671294 14.521642 11.521613 11.255508 13.715655 40 H 2.673233 13.233971 11.363009 10.509700 11.666512 41 H 4.593521 10.819641 8.944394 8.074494 9.456770 42 H 10.759494 4.605777 3.834649 4.499868 6.086964 43 H 10.581024 5.162499 2.767969 4.406695 7.144802 36 37 38 39 40 36 H 0.000000 37 H 5.540953 0.000000 38 H 6.601143 2.178625 0.000000 39 H 8.330583 4.630338 2.454494 0.000000 40 H 6.568157 6.318438 4.961575 4.306541 0.000000 41 H 4.132408 4.798691 4.301480 4.960443 2.479989 42 H 2.718215 6.914331 8.293563 10.216744 8.813521 43 H 3.392964 5.857212 7.479947 9.613170 8.997163 41 42 43 41 H 0.000000 42 H 6.461489 0.000000 43 H 6.643096 1.781802 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): 0.3450179 0.0570255 0.0542938 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2809.4502569104 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-17377.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= 37002432. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 1633. Iteration 1 A*A^-1 deviation from orthogonality is 2.58D-15 for 1683 173. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 1633. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2307 384. Error on total polarization charges = 0.00971 SCF Done: E(RM06L) = -1754.61736568 A.U. after 5 cycles NFock= 5 Conv=0.16D-08 -V/T= 2.0065 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000001378 0.000000172 0.000000474 2 9 0.000001973 -0.000000005 -0.000000770 3 9 0.000002033 -0.000000850 -0.000000323 4 8 -0.000000195 -0.000000584 0.000000407 5 1 -0.000000332 -0.000000066 0.000000130 6 7 0.000000981 -0.000002599 0.000001239 7 7 0.000001297 -0.000002249 0.000000754 8 7 0.000001388 -0.000001969 0.000000886 9 7 -0.000000592 0.000000605 -0.000000105 10 7 -0.000002519 0.000002869 -0.000001042 11 6 0.000002394 -0.000002424 0.000001214 12 6 0.000000370 -0.000002118 0.000001335 13 6 0.000000723 -0.000001510 0.000000828 14 6 0.000000535 -0.000000646 0.000000181 15 6 0.000001264 -0.000000319 -0.000000238 16 6 0.000001329 -0.000000259 -0.000000168 17 6 0.000002062 -0.000000155 -0.000000595 18 6 0.000002799 -0.000000140 -0.000000885 19 6 0.000002844 -0.000000435 -0.000000693 20 6 0.000002256 -0.000000539 -0.000000361 21 6 0.000000318 -0.000000159 -0.000000025 22 6 -0.000000584 0.000000119 0.000000034 23 6 -0.000002158 0.000000671 0.000000263 24 6 -0.000001357 0.000000807 0.000000000 25 6 -0.000001669 0.000001263 -0.000000277 26 6 -0.000002550 0.000001547 -0.000000132 27 6 -0.000002757 0.000001929 -0.000000352 28 6 -0.000002114 0.000002113 -0.000000677 29 6 -0.000001247 0.000001844 -0.000000797 30 6 -0.000001038 0.000001411 -0.000000612 31 6 -0.000002336 0.000002528 -0.000000865 32 1 0.000002541 -0.000002806 0.000000956 33 1 -0.000000087 -0.000001977 0.000001349 34 1 0.000000697 -0.000000253 -0.000000094 35 1 0.000003354 -0.000000014 -0.000001190 36 1 0.000000840 -0.000000132 -0.000000189 37 1 -0.000002726 0.000000843 0.000000403 38 1 -0.000003068 0.000001406 0.000000136 39 1 -0.000003445 0.000002129 -0.000000209 40 1 -0.000000736 0.000001982 -0.000001071 41 1 -0.000000356 0.000001251 -0.000000716 42 1 0.000001172 -0.000001618 0.000000669 43 1 0.000000075 -0.000001663 0.000001128 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003445 RMS 0.000001414 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000255 RMS 0.000000046 Search for a local minimum. Step number 30 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 30 DE= -3.14D-11 DEPred=-4.34D-12 R= 7.23D+00 Trust test= 7.23D+00 RLast= 2.20D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 -1 -1 0 -1 0 0 0 0 0 0 0 0 0 0 ITU= 0 1 1 1 0 1 0 -1 1 0 Eigenvalues --- 0.00245 0.00569 0.00685 0.00955 0.01140 Eigenvalues --- 0.01245 0.01521 0.01583 0.01675 0.01799 Eigenvalues --- 0.01805 0.01828 0.01976 0.02041 0.02046 Eigenvalues --- 0.02060 0.02120 0.02127 0.02137 0.02170 Eigenvalues --- 0.02172 0.02191 0.02206 0.02212 0.02247 Eigenvalues --- 0.02274 0.02286 0.02383 0.02438 0.02455 Eigenvalues --- 0.02466 0.02825 0.03614 0.04608 0.05298 Eigenvalues --- 0.05523 0.05855 0.06585 0.07087 0.07531 Eigenvalues --- 0.08495 0.08558 0.09209 0.12674 0.13389 Eigenvalues --- 0.15206 0.15418 0.15862 0.15982 0.15999 Eigenvalues --- 0.16003 0.16005 0.16033 0.16050 0.16155 Eigenvalues --- 0.16430 0.17495 0.20343 0.21487 0.22120 Eigenvalues --- 0.22928 0.23150 0.23370 0.23635 0.23924 Eigenvalues --- 0.24043 0.24191 0.24633 0.24950 0.24972 Eigenvalues --- 0.25045 0.25133 0.25876 0.26091 0.26272 Eigenvalues --- 0.26701 0.30710 0.32196 0.33861 0.34077 Eigenvalues --- 0.34270 0.34650 0.34856 0.35030 0.35105 Eigenvalues --- 0.35145 0.35186 0.35283 0.35481 0.35665 Eigenvalues --- 0.35844 0.36345 0.36793 0.37786 0.39666 Eigenvalues --- 0.40433 0.41395 0.41613 0.41826 0.42316 Eigenvalues --- 0.43330 0.43827 0.44393 0.45089 0.45392 Eigenvalues --- 0.45827 0.46502 0.46671 0.46839 0.48872 Eigenvalues --- 0.49010 0.50912 0.51183 0.51597 0.52237 Eigenvalues --- 0.53104 0.54136 0.54611 0.55066 0.56103 Eigenvalues --- 0.59043 0.65745 1.22464 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 30 29 28 27 26 25 24 23 22 21 RFO step: Lambda=-3.80647018D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.44527371D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000378 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 3.37603 0.00000 0.00000 0.00000 0.00000 3.37603 R2 3.19191 0.00000 0.00000 0.00000 0.00000 3.19191 R3 2.55270 0.00000 0.00000 0.00000 0.00000 2.55270 R4 2.59553 -0.00000 0.00000 -0.00000 -0.00000 2.59553 R5 1.82745 0.00000 0.00000 0.00000 0.00000 1.82745 R6 2.67655 0.00000 0.00000 -0.00000 -0.00000 2.67655 R7 2.57145 0.00000 0.00000 0.00000 0.00000 2.57145 R8 2.49914 0.00000 0.00000 0.00000 0.00000 2.49914 R9 2.57350 -0.00000 0.00000 -0.00000 -0.00000 2.57350 R10 2.50387 -0.00000 0.00000 -0.00000 -0.00000 2.50387 R11 2.55151 -0.00000 0.00000 -0.00000 -0.00000 2.55151 R12 2.72707 -0.00000 0.00000 -0.00000 -0.00000 2.72707 R13 2.54026 0.00000 0.00000 0.00000 0.00000 2.54026 R14 2.53732 0.00000 0.00000 0.00000 0.00000 2.53732 R15 2.20884 0.00000 0.00000 0.00000 0.00000 2.20884 R16 2.04358 0.00000 0.00000 0.00000 0.00000 2.04358 R17 2.04128 0.00000 0.00000 -0.00000 -0.00000 2.04128 R18 2.93078 -0.00000 0.00000 -0.00000 -0.00000 2.93078 R19 2.05663 0.00000 0.00000 -0.00000 -0.00000 2.05663 R20 2.06504 0.00000 0.00000 -0.00000 -0.00000 2.06504 R21 2.94902 -0.00000 0.00000 -0.00000 -0.00000 2.94902 R22 2.79111 0.00000 0.00000 0.00000 0.00000 2.79111 R23 2.63834 -0.00000 0.00000 -0.00000 -0.00000 2.63834 R24 2.63511 -0.00000 0.00000 -0.00000 -0.00000 2.63511 R25 2.62339 0.00000 0.00000 0.00000 0.00000 2.62339 R26 2.04695 0.00000 0.00000 -0.00000 -0.00000 2.04695 R27 2.63846 0.00000 0.00000 0.00000 0.00000 2.63846 R28 2.60831 0.00000 0.00000 -0.00000 -0.00000 2.60831 R29 2.05822 0.00000 0.00000 0.00000 0.00000 2.05822 R30 2.58768 -0.00000 0.00000 -0.00000 -0.00000 2.58768 R31 2.60790 0.00000 0.00000 0.00000 0.00000 2.60790 R32 2.05035 0.00000 0.00000 0.00000 0.00000 2.05035 R33 2.65146 -0.00000 0.00000 -0.00000 -0.00000 2.65146 R34 2.04394 -0.00000 0.00000 -0.00000 -0.00000 2.04394 R35 2.76897 -0.00000 0.00000 -0.00000 -0.00000 2.76897 R36 2.65091 -0.00000 0.00000 -0.00000 -0.00000 2.65091 R37 2.65207 -0.00000 0.00000 0.00000 0.00000 2.65207 R38 2.61657 -0.00000 0.00000 -0.00000 -0.00000 2.61657 R39 2.05043 0.00000 0.00000 -0.00000 -0.00000 2.05043 R40 2.65208 0.00000 0.00000 0.00000 0.00000 2.65208 R41 2.04911 0.00000 0.00000 0.00000 0.00000 2.04911 R42 2.65336 -0.00000 0.00000 -0.00000 -0.00000 2.65336 R43 2.69216 0.00000 0.00000 0.00000 0.00000 2.69216 R44 2.61506 0.00000 0.00000 0.00000 0.00000 2.61506 R45 2.04961 0.00000 0.00000 0.00000 0.00000 2.04961 R46 2.04923 0.00000 0.00000 0.00000 0.00000 2.04923 A1 1.54884 0.00000 0.00000 0.00000 0.00000 1.54884 A2 1.89617 -0.00000 0.00000 0.00000 0.00000 1.89617 A3 1.78269 -0.00000 0.00000 -0.00000 -0.00000 1.78269 A4 1.77505 -0.00000 0.00000 -0.00000 -0.00000 1.77505 A5 1.91581 0.00000 0.00000 0.00000 0.00000 1.91581 A6 2.10585 0.00000 0.00000 -0.00000 -0.00000 2.10585 A7 2.25380 -0.00000 0.00000 -0.00000 -0.00000 2.25380 A8 1.95270 0.00000 0.00000 0.00000 0.00000 1.95270 A9 2.02158 0.00000 0.00000 -0.00000 -0.00000 2.02158 A10 2.14702 -0.00000 0.00000 -0.00000 -0.00000 2.14702 A11 2.11453 0.00000 0.00000 0.00000 0.00000 2.11453 A12 1.92952 -0.00000 0.00000 -0.00000 -0.00000 1.92952 A13 2.21873 -0.00000 0.00000 -0.00000 -0.00000 2.21873 A14 2.13493 0.00000 0.00000 0.00000 0.00000 2.13493 A15 1.94369 -0.00000 0.00000 -0.00000 -0.00000 1.94369 A16 1.88172 0.00000 0.00000 0.00000 0.00000 1.88172 A17 1.91143 0.00000 0.00000 0.00000 0.00000 1.91143 A18 1.92816 0.00000 0.00000 0.00000 0.00000 1.92816 A19 1.88669 0.00000 0.00000 0.00000 0.00000 1.88669 A20 1.91213 -0.00000 0.00000 0.00000 0.00000 1.91213 A21 1.81920 0.00000 0.00000 0.00000 0.00000 1.81920 A22 1.94306 -0.00000 0.00000 -0.00000 -0.00000 1.94306 A23 1.95898 0.00000 0.00000 0.00000 0.00000 1.95898 A24 1.89904 -0.00000 0.00000 -0.00000 -0.00000 1.89903 A25 1.93109 -0.00000 0.00000 -0.00000 -0.00000 1.93109 A26 1.91027 0.00000 0.00000 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2.00701 -0.00000 0.00000 -0.00000 -0.00000 2.00701 A46 1.96749 -0.00000 0.00000 -0.00000 -0.00000 1.96749 A47 2.18602 0.00000 0.00000 0.00000 0.00000 2.18602 A48 2.12821 -0.00000 0.00000 -0.00000 -0.00000 2.12821 A49 1.95267 -0.00000 0.00000 -0.00000 -0.00000 1.95267 A50 2.09826 0.00000 0.00000 0.00000 0.00000 2.09826 A51 2.23221 -0.00000 0.00000 -0.00000 -0.00000 2.23221 A52 2.00290 0.00000 0.00000 0.00000 0.00000 2.00290 A53 2.09908 -0.00000 0.00000 -0.00000 -0.00000 2.09908 A54 2.18119 0.00000 0.00000 0.00000 0.00000 2.18119 A55 2.11977 -0.00000 0.00000 -0.00000 -0.00000 2.11977 A56 2.08573 -0.00000 0.00000 0.00000 0.00000 2.08573 A57 2.07768 0.00000 0.00000 0.00000 0.00000 2.07768 A58 2.10706 0.00000 0.00000 0.00000 0.00000 2.10706 A59 2.10375 -0.00000 0.00000 -0.00000 -0.00000 2.10375 A60 2.07237 0.00000 0.00000 0.00000 0.00000 2.07237 A61 2.09045 0.00000 0.00000 0.00000 0.00000 2.09045 A62 2.10074 -0.00000 0.00000 0.00000 0.00000 2.10074 A63 2.09199 -0.00000 0.00000 -0.00000 -0.00000 2.09199 A64 2.09355 -0.00000 0.00000 -0.00000 -0.00000 2.09355 A65 2.09395 0.00000 0.00000 0.00000 0.00000 2.09395 A66 2.09569 -0.00000 0.00000 -0.00000 -0.00000 2.09569 A67 2.09027 -0.00000 0.00000 -0.00000 -0.00000 2.09027 A68 2.09115 0.00000 0.00000 0.00000 0.00000 2.09115 A69 2.10177 0.00000 0.00000 0.00000 0.00000 2.10177 A70 2.10736 0.00000 0.00000 0.00000 0.00000 2.10736 A71 2.07637 0.00000 0.00000 0.00000 0.00000 2.07637 A72 2.09945 -0.00000 0.00000 -0.00000 -0.00000 2.09945 A73 3.14162 0.00000 0.00000 -0.00000 -0.00000 3.14162 A74 3.14176 -0.00000 0.00000 0.00000 0.00000 3.14176 D1 -0.01463 0.00000 0.00000 0.00000 0.00000 -0.01463 D2 3.06954 0.00000 0.00000 0.00000 0.00000 3.06954 D3 0.00537 -0.00000 0.00000 -0.00000 -0.00000 0.00536 D4 3.13754 -0.00000 0.00000 -0.00000 -0.00000 3.13754 D5 -2.98226 0.00000 0.00000 0.00000 0.00000 -2.98226 D6 -0.93788 -0.00000 0.00000 0.00000 0.00000 -0.93788 D7 1.21037 0.00000 0.00000 0.00000 0.00000 1.21037 D8 0.00320 -0.00000 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0.00000 1.00433 D45 0.20840 0.00000 0.00000 0.00000 0.00000 0.20841 D46 -2.95869 0.00000 0.00000 0.00000 0.00000 -2.95869 D47 -1.81566 -0.00000 0.00000 0.00000 0.00000 -1.81566 D48 1.30043 -0.00000 0.00000 0.00000 0.00000 1.30043 D49 2.37499 0.00000 0.00000 0.00000 0.00000 2.37499 D50 -0.79210 0.00000 0.00000 0.00000 0.00000 -0.79210 D51 -3.04063 0.00000 0.00000 0.00000 0.00000 -3.04063 D52 0.04462 0.00000 0.00000 -0.00000 -0.00000 0.04462 D53 -0.01759 -0.00000 0.00000 -0.00000 -0.00000 -0.01759 D54 3.06766 -0.00000 0.00000 -0.00000 -0.00000 3.06766 D55 -0.01071 -0.00000 0.00000 -0.00000 -0.00000 -0.01071 D56 3.06894 0.00000 0.00000 0.00000 0.00000 3.06894 D57 -3.03146 -0.00000 0.00000 -0.00000 -0.00000 -3.03146 D58 0.04819 0.00000 0.00000 0.00000 0.00000 0.04819 D59 -3.13975 -0.00000 0.00000 -0.00000 -0.00000 -3.13975 D60 -0.03630 -0.00000 0.00000 -0.00000 -0.00000 -0.03631 D61 0.05671 -0.00000 0.00000 0.00000 0.00000 0.05671 D62 -3.12304 -0.00000 0.00000 0.00000 0.00000 -3.12304 D63 -3.12008 0.00000 0.00000 0.00000 0.00000 -3.12008 D64 0.05955 0.00000 0.00000 0.00000 0.00000 0.05955 D65 0.06010 0.00000 0.00000 0.00000 0.00000 0.06010 D66 -3.04346 0.00000 0.00000 0.00000 0.00000 -3.04346 D67 -0.02939 0.00000 0.00000 0.00000 0.00000 -0.02939 D68 3.07232 0.00000 0.00000 0.00000 0.00000 3.07232 D69 3.05382 0.00000 0.00000 0.00000 0.00000 3.05382 D70 -0.02437 -0.00000 0.00000 -0.00000 -0.00000 -0.02437 D71 0.03405 0.00000 0.00000 0.00000 0.00000 0.03405 D72 3.11323 0.00000 0.00000 0.00000 0.00000 3.11323 D73 -3.08248 0.00000 0.00000 0.00000 0.00000 -3.08248 D74 -0.00331 0.00000 0.00000 0.00000 0.00000 -0.00331 D75 0.00485 0.00000 0.00000 0.00000 0.00000 0.00485 D76 3.14011 0.00000 0.00000 0.00000 0.00000 3.14011 D77 -3.12643 0.00000 0.00000 0.00000 0.00000 -3.12643 D78 0.00883 -0.00000 0.00000 -0.00000 -0.00000 0.00883 D79 -3.08525 -0.00000 0.00000 -0.00000 -0.00000 -3.08525 D80 0.05337 -0.00000 0.00000 -0.00000 -0.00000 0.05337 D81 0.06300 0.00000 0.00000 0.00000 0.00000 0.06300 D82 -3.08157 0.00000 0.00000 0.00000 0.00000 -3.08156 D83 3.14027 0.00000 0.00000 0.00000 0.00000 3.14027 D84 0.00436 -0.00000 0.00000 0.00000 0.00000 0.00436 D85 0.00164 -0.00000 0.00000 -0.00000 -0.00000 0.00164 D86 -3.13427 -0.00000 0.00000 -0.00000 -0.00000 -3.13427 D87 -3.14043 -0.00000 0.00000 -0.00000 -0.00000 -3.14043 D88 0.00154 -0.00000 0.00000 -0.00000 -0.00000 0.00154 D89 -0.00174 0.00000 0.00000 0.00000 0.00000 -0.00174 D90 3.14023 -0.00000 0.00000 -0.00000 -0.00000 3.14023 D91 -0.00064 0.00000 0.00000 0.00000 0.00000 -0.00064 D92 -3.14017 -0.00000 0.00000 -0.00000 -0.00000 -3.14017 D93 3.13538 0.00000 0.00000 0.00000 0.00000 3.13538 D94 -0.00415 0.00000 0.00000 0.00000 0.00000 -0.00415 D95 -0.00030 0.00000 0.00000 0.00000 0.00000 -0.00030 D96 -3.14048 -0.00000 0.00000 -0.00000 -0.00000 -3.14048 D97 3.13924 0.00000 0.00000 0.00000 0.00000 3.13924 D98 -0.00094 0.00000 0.00000 0.00000 0.00000 -0.00094 D99 0.00020 -0.00000 0.00000 -0.00000 -0.00000 0.00020 D100 -3.14138 0.00000 0.00000 0.00000 0.00000 -3.14138 D101 3.14039 -0.00000 0.00000 0.00000 0.00000 3.14039 D102 -0.00120 0.00000 0.00000 0.00000 0.00000 -0.00120 D103 0.00082 -0.00000 0.00000 -0.00000 -0.00000 0.00082 D104 -3.14115 0.00000 0.00000 0.00000 0.00000 -3.14114 D105 -3.14078 -0.00000 0.00000 -0.00000 -0.00000 -3.14078 D106 0.00044 0.00000 0.00000 0.00000 0.00000 0.00044 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000023 0.000006 NO RMS Displacement 0.000004 0.000004 YES Predicted change in Energy=-5.158669D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.175730 5.357356 7.775166 2 9 0 0.039442 7.367819 1.070417 3 9 0 2.829073 10.167615 4.825046 4 8 0 2.569176 5.935565 5.052240 5 1 0 1.619626 5.752495 5.047900 6 7 0 4.946172 6.168429 1.651977 7 7 0 4.798958 8.214936 2.636060 8 7 0 4.641366 7.222425 3.555127 9 7 0 1.772991 7.738331 8.786676 10 7 0 0.083083 9.097198 16.079741 11 6 0 4.981703 7.522430 1.521320 12 6 0 4.720384 6.019754 2.946539 13 6 0 4.279576 7.531777 4.917461 14 6 0 2.759974 7.335104 5.157081 15 6 0 1.972625 8.099980 4.047857 16 6 0 1.291083 7.382834 3.062748 17 6 0 0.697457 8.074087 2.015377 18 6 0 0.724756 9.467976 1.939635 19 6 0 1.427046 10.159983 2.905571 20 6 0 2.046135 9.487037 3.924870 21 6 0 2.370492 7.854600 6.483708 22 6 0 2.086491 7.135467 7.626819 23 6 0 1.806262 5.512967 9.415985 24 6 0 1.626286 6.854229 9.786508 25 6 0 1.295651 7.315247 11.137501 26 6 0 1.202323 6.420533 12.213896 27 6 0 0.890381 6.872896 13.484825 28 6 0 0.665296 8.241039 13.701873 29 6 0 0.757352 9.145091 12.631494 30 6 0 1.069898 8.681468 11.365651 31 6 0 0.345396 8.711309 15.008045 32 1 0 5.156796 8.018843 0.576663 33 1 0 4.611068 5.090773 3.486790 34 1 0 1.257290 6.300166 3.066544 35 1 0 0.163400 9.958213 1.145389 36 1 0 2.317584 8.932553 6.595267 37 1 0 1.725693 4.634344 10.041602 38 1 0 1.378778 5.360164 12.066261 39 1 0 0.821062 6.176286 14.312911 40 1 0 0.583156 10.201982 12.801795 41 1 0 1.143617 9.372192 10.532946 42 1 0 4.565170 8.563848 5.111652 43 1 0 4.819201 6.868652 5.598065 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.318425 0.000000 3 F 5.680550 5.451434 0.000000 4 O 2.811308 4.930093 4.246105 0.000000 5 H 2.811293 4.574562 4.583199 0.967047 0.000000 6 N 6.769537 5.084559 5.526659 4.155252 4.771918 7 N 6.438749 5.081518 3.533420 4.000673 4.689215 8 N 5.231306 5.231885 3.683916 2.862049 3.676952 9 N 2.618089 7.917267 4.765632 4.222545 4.236214 10 N 9.345135 15.108688 11.634192 11.738073 11.629683 11 C 7.188297 4.965194 4.748202 4.561340 5.183917 12 C 5.498151 5.219993 4.930577 3.011438 3.755243 13 C 4.161820 5.727597 3.010007 2.343401 3.202842 14 C 3.332746 4.909499 2.852742 1.416370 1.953706 15 C 4.632069 3.624694 2.369101 2.459542 2.575923 16 C 5.205002 2.352915 3.636772 2.772397 2.589744 17 C 6.537666 1.350832 4.101327 4.159224 3.928916 18 C 7.283951 2.373996 3.639126 5.056493 4.926145 19 C 6.880313 3.617929 2.376999 4.874254 4.904346 20 C 5.647640 4.082377 1.373497 3.762643 3.922998 21 C 2.818159 5.913921 2.882966 2.402347 2.654090 22 C 1.786519 6.872466 4.194673 2.881181 2.963342 23 C 1.689086 8.729870 6.617297 4.450045 4.378627 24 C 2.566712 8.874237 6.086159 4.913886 4.865004 25 C 3.989132 10.145294 7.094679 6.368343 6.295267 26 C 4.666925 11.243966 8.442870 7.307038 7.209155 27 C 6.045593 12.453376 9.466017 8.649014 8.542178 28 C 6.761870 12.677061 9.337649 9.151837 9.055100 29 C 6.320020 11.718899 8.141144 8.427862 8.352492 30 C 5.016389 10.429734 6.934180 7.046061 6.985346 31 C 8.180077 14.005572 10.582200 10.572039 10.468177 32 H 8.233390 5.182174 5.299459 5.573743 6.135134 33 H 4.938836 5.650094 5.544434 2.708068 3.438556 34 H 4.889125 2.570516 4.529900 2.407689 2.087344 35 H 8.316928 2.594442 4.548575 6.101880 5.919312 36 H 3.767534 6.177563 2.218261 3.380261 3.604755 37 H 2.421160 9.528771 7.684204 5.224785 5.118454 38 H 4.364475 11.257579 8.811932 7.137551 7.033443 39 H 6.726655 13.318946 10.487250 9.427295 9.309014 40 H 7.160565 12.081115 8.286970 9.066543 8.999728 41 H 4.978907 9.735305 6.004464 6.624256 6.588970 42 H 4.804718 6.184196 2.380807 3.300817 4.072346 43 H 3.743223 6.602640 3.929544 2.496235 3.433041 6 7 8 9 10 6 N 0.000000 7 N 2.275583 0.000000 8 N 2.196769 1.361836 0.000000 9 N 7.964772 6.871223 5.988559 0.000000 10 N 15.504441 14.274117 13.459519 7.608620 0.000000 11 C 1.360754 1.324993 2.083796 7.945304 15.440984 12 C 1.322488 2.218422 1.350201 6.763715 14.263808 13 C 3.600896 2.437469 1.443102 4.614809 12.027368 14 C 4.292592 3.359629 2.473578 3.782947 11.383111 15 C 4.279382 3.161415 2.852203 4.756790 12.220108 16 C 4.101795 3.630378 3.390068 5.755169 13.184856 17 C 4.670671 4.150589 4.318631 6.864400 14.114905 18 C 5.365641 4.319055 4.795013 7.139499 14.159513 19 C 5.467014 3.902004 4.402615 6.369574 13.285123 20 C 4.958771 3.295042 3.464159 5.173948 12.318540 21 C 5.729130 4.564174 3.759401 2.382055 9.942843 22 C 6.694152 5.781903 4.807662 1.344246 8.905837 23 C 8.400505 7.888235 6.731249 2.312873 7.760264 24 C 8.812636 7.940168 6.932271 1.342692 6.856907 25 C 10.228228 9.238890 8.288233 2.435822 5.391791 26 C 11.208662 10.387040 9.351167 3.715924 4.833424 27 C 12.528448 11.609210 10.620309 4.858043 3.511814 28 C 12.954597 11.812707 10.945462 5.063483 2.593499 29 C 12.122562 10.821667 10.057964 4.218189 3.513878 30 C 10.756223 9.504173 8.711399 2.834600 4.834178 31 C 14.353324 13.158518 12.322396 6.456790 1.168867 32 H 2.150510 2.099433 3.125892 8.884433 16.347809 33 H 2.154107 3.243368 2.132962 6.569097 13.969127 34 H 3.952999 4.049083 3.541362 5.920657 13.362090 35 H 6.123235 5.171993 5.774388 8.118370 14.959367 36 H 6.243875 4.727316 4.191295 2.554412 9.745529 37 H 9.116507 8.781096 7.567937 3.348404 7.685984 38 H 11.037975 10.429576 9.303327 4.070229 5.634916 39 H 13.316000 12.503144 11.463814 5.821119 3.492567 40 H 12.634235 11.183180 10.528423 4.858649 3.495075 41 H 10.178169 8.778472 8.096030 2.472867 5.653962 42 H 4.225228 2.510967 2.056208 4.688661 11.860545 43 H 4.009744 3.253669 2.080955 4.494772 11.715919 11 12 13 14 15 11 C 0.000000 12 C 2.087480 0.000000 13 C 3.467974 2.522907 0.000000 14 C 4.264965 3.234169 1.550900 0.000000 15 C 3.971335 3.618069 2.530037 1.560554 0.000000 16 C 4.002019 3.692099 3.520403 2.558544 1.396151 17 C 4.347778 4.612081 4.641958 3.830192 2.399520 18 C 4.699120 5.373001 5.025243 4.363853 2.805921 19 C 4.637717 5.290487 4.369451 3.850446 2.417869 20 C 4.272504 4.486735 3.129942 2.580450 1.394438 21 C 5.617300 4.626037 2.490371 1.476994 2.480298 22 C 6.768242 5.485182 3.508176 2.567691 3.708398 23 C 8.743404 7.113556 5.516303 4.729484 5.961301 24 C 8.945314 7.553474 5.586290 4.790416 5.882513 25 C 10.300526 8.972121 6.902143 6.157114 7.164994 26 C 11.394256 9.920750 7.996394 7.284323 8.372461 27 C 12.660421 11.245099 9.236909 8.547534 9.577753 28 C 12.942706 11.707051 9.525333 8.844312 9.743153 29 C 11.996422 10.921159 8.632216 7.946911 8.732008 30 C 10.656287 9.554696 7.294037 6.573842 7.396158 31 C 14.310853 13.109726 10.894446 10.235508 11.097176 32 H 1.081416 3.130994 4.455253 5.214641 4.711127 33 H 3.148555 1.080197 2.848720 3.354615 4.041225 34 H 4.213419 3.476500 3.751930 2.774798 2.171177 35 H 5.412061 6.286629 6.087613 5.451290 3.892383 36 H 5.901773 5.250816 2.937111 2.194523 2.702123 37 H 9.567542 7.824797 6.416717 5.676477 6.927957 38 H 11.351311 9.735025 8.014729 7.317435 8.494354 39 H 13.518426 12.017638 10.103126 9.430348 10.507046 40 H 12.400659 11.477533 9.108032 8.449804 9.109362 41 H 9.968046 9.032479 6.689921 5.971789 6.660492 42 H 3.761455 3.344282 1.088322 2.184172 2.840444 43 H 4.132032 2.785854 1.092772 2.156956 3.467319 16 17 18 19 20 16 C 0.000000 17 C 1.388239 0.000000 18 C 2.435144 1.396212 0.000000 19 C 2.784914 2.382374 1.380259 0.000000 20 C 2.396045 2.731579 2.384862 1.369343 0.000000 21 C 3.618101 4.776317 5.095099 4.359810 3.052492 22 C 4.639462 5.856509 6.295949 5.645595 4.385879 23 C 6.642698 7.909348 8.526873 8.007750 6.782559 24 C 6.752832 7.920937 8.319727 7.636426 6.439468 25 C 8.075037 9.173157 9.463662 8.710594 7.569804 26 C 9.202033 10.344028 10.727322 10.033888 8.878255 27 C 10.442236 11.533790 11.834411 11.091148 9.978088 28 C 10.692011 11.687732 11.826206 10.991940 9.952337 29 C 9.744297 10.670172 10.696783 9.801637 8.808132 30 C 8.406758 9.377379 9.465067 8.595727 7.547662 31 C 12.056089 13.013048 13.095793 12.236768 11.239708 32 H 4.639920 4.686006 4.858051 4.890739 4.800239 33 H 4.056557 5.136299 6.054504 6.014374 5.108613 34 H 1.083201 2.136623 3.404194 3.866900 3.393397 35 H 3.403015 2.142901 1.089164 2.176178 3.390017 36 H 3.991745 4.933271 4.949615 3.989173 2.740831 37 H 7.513154 8.792576 9.487241 9.030217 7.814456 38 H 9.228333 10.433113 10.947622 10.342091 9.151978 39 H 11.324436 12.443724 12.804002 12.098118 10.971475 40 H 10.163553 10.994899 10.887853 9.932229 9.025035 41 H 7.731957 8.627463 8.604046 7.673187 6.670412 42 H 4.038868 4.978553 5.062403 4.154788 2.933644 43 H 4.374909 5.592629 6.074955 5.439586 4.164782 21 22 23 24 25 21 C 0.000000 22 C 1.380040 0.000000 23 C 3.794713 2.431492 0.000000 24 C 3.530308 2.226015 1.403090 0.000000 25 C 4.806659 3.603143 2.544121 1.465278 0.000000 26 C 6.021314 4.725904 3.002786 2.502009 1.402801 27 C 7.222888 5.984636 4.386764 3.770869 2.422778 28 C 7.426906 6.336274 5.207015 4.263429 2.798293 29 C 6.485588 5.554455 4.963066 3.754603 2.422831 30 C 5.119436 4.171624 3.792469 2.478318 1.403415 31 C 8.803367 7.745785 6.605653 5.688047 4.222924 32 H 6.533273 7.740273 9.779525 9.931872 11.266534 33 H 4.651928 5.262518 6.572712 7.190629 8.629811 34 H 3.915673 4.709714 6.421562 6.752856 8.134630 35 H 6.147690 7.326329 9.532154 9.297510 10.397574 36 H 1.085001 2.084951 4.462227 3.870574 4.928682 37 H 4.841944 3.495279 1.081604 2.236704 2.927998 38 H 6.194401 4.833344 2.688876 2.736926 2.166070 39 H 8.155605 6.872057 5.038898 4.647184 3.406714 40 H 6.973019 6.200316 5.911561 4.624666 3.407457 41 H 4.494957 3.786493 4.071894 2.670258 2.149331 42 H 2.683688 3.809223 5.953716 5.780494 6.968472 43 H 2.784355 3.413903 5.048980 5.266685 6.580288 26 27 28 29 30 26 C 0.000000 27 C 1.384630 0.000000 28 C 2.411786 1.403421 0.000000 29 C 2.792060 2.430790 1.404099 0.000000 30 C 2.418446 2.791784 2.411558 1.383832 0.000000 31 C 3.713387 2.448871 1.424632 2.450687 3.713869 32 H 12.394259 13.643172 13.874224 12.881867 11.556127 33 H 9.463096 10.815737 11.394788 10.719805 9.354647 34 H 9.148310 10.440461 10.827173 9.991587 8.636023 35 H 11.666464 12.740069 12.683291 11.530158 10.339515 36 H 6.254841 7.331105 7.328853 6.238231 4.937239 37 H 2.860638 4.191020 5.246930 5.290752 4.308408 38 H 1.085042 2.130543 3.388764 3.877026 3.408419 39 H 2.147296 1.084341 2.158897 3.412480 3.876106 40 H 3.876642 3.412292 2.159209 1.084604 2.147415 41 H 3.397254 3.876107 3.398587 2.145852 1.084404 42 H 8.145207 9.299108 9.439550 8.448984 7.165421 43 H 7.553267 8.811165 9.209238 8.435041 7.113974 31 32 33 34 35 31 C 0.000000 32 H 15.228062 0.000000 33 H 12.807949 4.164163 0.000000 34 H 12.216571 4.935535 3.589856 0.000000 35 H 13.919810 5.386893 6.996848 4.274194 0.000000 36 H 8.643686 6.717112 5.448116 4.528308 5.949257 37 H 6.572094 10.621317 7.176300 7.186501 10.484605 38 H 4.577351 12.383572 9.172109 9.049490 11.911534 39 H 2.671294 14.521643 11.521605 11.255506 13.715653 40 H 2.673233 13.233977 11.363004 10.509698 11.666509 41 H 4.593521 10.819646 8.944388 8.074492 9.456768 42 H 10.759499 4.605777 3.834649 4.499866 6.086960 43 H 10.581022 5.162498 2.767969 4.406698 7.144802 36 37 38 39 40 36 H 0.000000 37 H 5.540953 0.000000 38 H 6.601143 2.178625 0.000000 39 H 8.330583 4.630337 2.454494 0.000000 40 H 6.568157 6.318438 4.961575 4.306541 0.000000 41 H 4.132408 4.798691 4.301480 4.960443 2.479989 42 H 2.718216 6.914336 8.293568 10.216749 8.813525 43 H 3.392961 5.857213 7.479947 9.613170 8.997160 41 42 43 41 H 0.000000 42 H 6.461491 0.000000 43 H 6.643093 1.781802 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): 0.3450176 0.0570255 0.0542938 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2809.4502212979 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-17377.chk" B after Tr= 0.000001 0.000000 -0.000000 Rot= 1.000000 -0.000000 -0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37002432. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 45. Iteration 1 A*A^-1 deviation from orthogonality is 1.82D-15 for 2300 2121. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 45. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2307 384. Error on total polarization charges = 0.00971 SCF Done: E(RM06L) = -1754.61736568 A.U. after 4 cycles NFock= 4 Conv=0.48D-08 -V/T= 2.0065 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000001687 0.000000170 0.000000488 2 9 0.000002004 0.000000017 -0.000000722 3 9 0.000002156 -0.000000705 -0.000000253 4 8 -0.000000179 -0.000000582 0.000000524 5 1 -0.000000319 -0.000000053 0.000000182 6 7 0.000001333 -0.000002521 0.000001301 7 7 0.000002545 -0.000002221 0.000000903 8 7 0.000000640 -0.000001985 0.000000919 9 7 -0.000000640 0.000000543 -0.000000096 10 7 -0.000002520 0.000002867 -0.000001048 11 6 0.000001361 -0.000002499 0.000000952 12 6 0.000000818 -0.000002131 0.000001240 13 6 0.000000594 -0.000001540 0.000000775 14 6 0.000000450 -0.000000657 0.000000214 15 6 0.000001370 -0.000000561 -0.000000082 16 6 0.000001270 -0.000000269 -0.000000340 17 6 0.000002015 -0.000000141 -0.000000634 18 6 0.000002772 -0.000000321 -0.000000922 19 6 0.000002832 -0.000000105 -0.000000808 20 6 0.000002087 -0.000000534 -0.000000332 21 6 0.000000312 -0.000000214 0.000000052 22 6 -0.000000404 0.000000121 0.000000099 23 6 -0.000001865 0.000000729 0.000000194 24 6 -0.000001527 0.000000804 -0.000000073 25 6 -0.000001680 0.000001263 -0.000000304 26 6 -0.000002540 0.000001543 -0.000000154 27 6 -0.000002770 0.000001936 -0.000000334 28 6 -0.000002112 0.000002086 -0.000000682 29 6 -0.000001238 0.000001858 -0.000000812 30 6 -0.000001022 0.000001409 -0.000000609 31 6 -0.000002335 0.000002529 -0.000000852 32 1 0.000002519 -0.000002824 0.000001005 33 1 -0.000000102 -0.000001959 0.000001366 34 1 0.000000698 -0.000000257 -0.000000093 35 1 0.000003362 -0.000000018 -0.000001184 36 1 0.000000821 -0.000000112 -0.000000198 37 1 -0.000002705 0.000000884 0.000000366 38 1 -0.000003067 0.000001423 0.000000153 39 1 -0.000003444 0.000002134 -0.000000211 40 1 -0.000000739 0.000001977 -0.000001071 41 1 -0.000000362 0.000001244 -0.000000704 42 1 0.000001181 -0.000001637 0.000000697 43 1 0.000000116 -0.000001691 0.000001087 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003444 RMS 0.000001415 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000288 RMS 0.000000048 Search for a local minimum. Step number 31 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 31 DE= -1.14D-11 DEPred=-5.16D-12 R= 2.20D+00 Trust test= 2.20D+00 RLast= 2.28D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 -1 0 -1 -1 0 -1 0 0 0 0 0 0 0 0 0 ITU= 0 0 1 1 1 0 1 0 -1 1 0 Eigenvalues --- 0.00244 0.00579 0.00672 0.00954 0.01143 Eigenvalues --- 0.01248 0.01522 0.01584 0.01664 0.01798 Eigenvalues --- 0.01805 0.01829 0.01977 0.02041 0.02047 Eigenvalues --- 0.02062 0.02120 0.02127 0.02137 0.02170 Eigenvalues --- 0.02172 0.02192 0.02206 0.02212 0.02247 Eigenvalues --- 0.02275 0.02283 0.02383 0.02438 0.02455 Eigenvalues --- 0.02467 0.02876 0.03608 0.04615 0.05304 Eigenvalues --- 0.05523 0.05844 0.06584 0.07090 0.07532 Eigenvalues --- 0.08491 0.08558 0.09216 0.12677 0.13362 Eigenvalues --- 0.15201 0.15422 0.15861 0.15982 0.16000 Eigenvalues --- 0.16003 0.16005 0.16033 0.16053 0.16156 Eigenvalues --- 0.16441 0.17477 0.20344 0.21474 0.22120 Eigenvalues --- 0.22939 0.23158 0.23388 0.23638 0.23918 Eigenvalues --- 0.24044 0.24199 0.24628 0.24949 0.24972 Eigenvalues --- 0.25046 0.25134 0.25882 0.26091 0.26260 Eigenvalues --- 0.26706 0.30656 0.32206 0.33841 0.34063 Eigenvalues --- 0.34278 0.34645 0.34856 0.35029 0.35107 Eigenvalues --- 0.35145 0.35186 0.35283 0.35483 0.35667 Eigenvalues --- 0.35840 0.36358 0.36797 0.37801 0.39657 Eigenvalues --- 0.40464 0.41405 0.41625 0.41790 0.42317 Eigenvalues --- 0.43332 0.43846 0.44375 0.45077 0.45394 Eigenvalues --- 0.45824 0.46508 0.46670 0.46821 0.48905 Eigenvalues --- 0.49020 0.50913 0.51193 0.51508 0.52194 Eigenvalues --- 0.53105 0.54129 0.54623 0.55045 0.56105 Eigenvalues --- 0.59048 0.65744 1.22460 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 31 30 29 28 27 26 25 24 23 22 RFO step: Lambda=-4.71583923D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.44151201D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000320 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 3.37603 -0.00000 0.00000 -0.00000 -0.00000 3.37603 R2 3.19191 -0.00000 0.00000 -0.00000 -0.00000 3.19191 R3 2.55270 -0.00000 0.00000 0.00000 0.00000 2.55270 R4 2.59553 0.00000 0.00000 0.00000 0.00000 2.59553 R5 1.82745 0.00000 0.00000 -0.00000 -0.00000 1.82745 R6 2.67655 -0.00000 0.00000 -0.00000 -0.00000 2.67655 R7 2.57145 0.00000 0.00000 0.00000 0.00000 2.57145 R8 2.49914 0.00000 0.00000 0.00000 0.00000 2.49914 R9 2.57350 0.00000 0.00000 0.00000 0.00000 2.57350 R10 2.50387 -0.00000 0.00000 0.00000 0.00000 2.50387 R11 2.55151 0.00000 0.00000 0.00000 0.00000 2.55151 R12 2.72707 0.00000 0.00000 0.00000 0.00000 2.72707 R13 2.54026 0.00000 0.00000 0.00000 0.00000 2.54026 R14 2.53732 -0.00000 0.00000 -0.00000 -0.00000 2.53732 R15 2.20884 -0.00000 0.00000 0.00000 0.00000 2.20884 R16 2.04358 -0.00000 0.00000 -0.00000 -0.00000 2.04358 R17 2.04128 -0.00000 0.00000 -0.00000 -0.00000 2.04128 R18 2.93078 0.00000 0.00000 0.00000 0.00000 2.93078 R19 2.05663 -0.00000 0.00000 -0.00000 -0.00000 2.05663 R20 2.06504 0.00000 0.00000 0.00000 0.00000 2.06504 R21 2.94902 0.00000 0.00000 0.00000 0.00000 2.94902 R22 2.79111 0.00000 0.00000 0.00000 0.00000 2.79112 R23 2.63834 0.00000 0.00000 0.00000 0.00000 2.63834 R24 2.63511 0.00000 0.00000 0.00000 0.00000 2.63511 R25 2.62339 -0.00000 0.00000 -0.00000 -0.00000 2.62339 R26 2.04695 0.00000 0.00000 0.00000 0.00000 2.04695 R27 2.63846 -0.00000 0.00000 -0.00000 -0.00000 2.63846 R28 2.60831 0.00000 0.00000 0.00000 0.00000 2.60831 R29 2.05822 0.00000 0.00000 0.00000 0.00000 2.05822 R30 2.58768 0.00000 0.00000 0.00000 0.00000 2.58768 R31 2.60790 -0.00000 0.00000 -0.00000 -0.00000 2.60790 R32 2.05035 0.00000 0.00000 0.00000 0.00000 2.05035 R33 2.65146 -0.00000 0.00000 -0.00000 -0.00000 2.65145 R34 2.04394 -0.00000 0.00000 -0.00000 -0.00000 2.04393 R35 2.76897 -0.00000 0.00000 -0.00000 -0.00000 2.76897 R36 2.65091 -0.00000 0.00000 -0.00000 -0.00000 2.65091 R37 2.65207 -0.00000 0.00000 -0.00000 -0.00000 2.65207 R38 2.61657 -0.00000 0.00000 -0.00000 -0.00000 2.61657 R39 2.05043 -0.00000 0.00000 -0.00000 -0.00000 2.05043 R40 2.65208 -0.00000 0.00000 -0.00000 -0.00000 2.65208 R41 2.04911 0.00000 0.00000 -0.00000 -0.00000 2.04911 R42 2.65336 0.00000 0.00000 0.00000 0.00000 2.65336 R43 2.69216 0.00000 0.00000 0.00000 0.00000 2.69216 R44 2.61506 0.00000 0.00000 -0.00000 -0.00000 2.61506 R45 2.04961 0.00000 0.00000 -0.00000 -0.00000 2.04961 R46 2.04923 -0.00000 0.00000 -0.00000 -0.00000 2.04923 A1 1.54884 -0.00000 0.00000 -0.00000 -0.00000 1.54884 A2 1.89617 -0.00000 0.00000 -0.00000 -0.00000 1.89617 A3 1.78269 -0.00000 0.00000 -0.00000 -0.00000 1.78269 A4 1.77505 0.00000 0.00000 0.00000 0.00000 1.77505 A5 1.91581 -0.00000 0.00000 -0.00000 -0.00000 1.91581 A6 2.10585 -0.00000 0.00000 0.00000 0.00000 2.10585 A7 2.25380 0.00000 0.00000 0.00000 0.00000 2.25380 A8 1.95270 -0.00000 0.00000 -0.00000 -0.00000 1.95270 A9 2.02158 0.00000 0.00000 0.00000 0.00000 2.02158 A10 2.14702 -0.00000 0.00000 -0.00000 -0.00000 2.14702 A11 2.11453 0.00000 0.00000 -0.00000 -0.00000 2.11453 A12 1.92952 0.00000 0.00000 0.00000 0.00000 1.92952 A13 2.21873 -0.00000 0.00000 0.00000 0.00000 2.21873 A14 2.13493 -0.00000 0.00000 -0.00000 -0.00000 2.13493 A15 1.94369 0.00000 0.00000 0.00000 0.00000 1.94369 A16 1.88172 -0.00000 0.00000 -0.00000 -0.00000 1.88172 A17 1.91143 -0.00000 0.00000 -0.00000 -0.00000 1.91143 A18 1.92816 -0.00000 0.00000 -0.00000 -0.00000 1.92816 A19 1.88669 -0.00000 0.00000 0.00000 0.00000 1.88669 A20 1.91213 0.00000 0.00000 -0.00000 -0.00000 1.91213 A21 1.81920 -0.00000 0.00000 -0.00000 -0.00000 1.81920 A22 1.94306 0.00000 0.00000 0.00000 0.00000 1.94306 A23 1.95898 -0.00000 0.00000 -0.00000 -0.00000 1.95898 A24 1.89903 0.00000 0.00000 0.00000 0.00000 1.89904 A25 1.93109 0.00000 0.00000 -0.00000 -0.00000 1.93109 A26 1.91027 0.00000 0.00000 0.00000 0.00000 1.91027 A27 2.08985 -0.00000 0.00000 -0.00000 -0.00000 2.08985 A28 2.12190 0.00000 0.00000 0.00000 0.00000 2.12190 A29 2.06513 -0.00000 0.00000 -0.00000 -0.00000 2.06513 A30 2.07752 0.00000 0.00000 0.00000 0.00000 2.07752 A31 2.12488 -0.00000 0.00000 -0.00000 -0.00000 2.12488 A32 2.07944 -0.00000 0.00000 -0.00000 -0.00000 2.07944 A33 2.06659 -0.00000 0.00000 -0.00000 -0.00000 2.06659 A34 2.08696 -0.00000 0.00000 0.00000 0.00000 2.08696 A35 2.12901 0.00000 0.00000 0.00000 0.00000 2.12901 A36 2.06293 0.00000 0.00000 0.00000 0.00000 2.06293 A37 2.07013 -0.00000 0.00000 -0.00000 -0.00000 2.07013 A38 2.14946 -0.00000 0.00000 -0.00000 -0.00000 2.14946 A39 2.09969 -0.00000 0.00000 -0.00000 -0.00000 2.09969 A40 2.05458 0.00000 0.00000 -0.00000 -0.00000 2.05458 A41 2.09677 -0.00000 0.00000 -0.00000 -0.00000 2.09677 A42 2.13017 0.00000 0.00000 0.00000 0.00000 2.13017 A43 2.23315 -0.00000 0.00000 -0.00000 -0.00000 2.23315 A44 2.04278 0.00000 0.00000 0.00000 0.00000 2.04278 A45 2.00701 0.00000 0.00000 0.00000 0.00000 2.00701 A46 1.96749 0.00000 0.00000 0.00000 0.00000 1.96749 A47 2.18602 -0.00000 0.00000 -0.00000 -0.00000 2.18602 A48 2.12821 0.00000 0.00000 0.00000 0.00000 2.12821 A49 1.95267 0.00000 0.00000 0.00000 0.00000 1.95267 A50 2.09826 -0.00000 0.00000 -0.00000 -0.00000 2.09826 A51 2.23221 -0.00000 0.00000 -0.00000 -0.00000 2.23221 A52 2.00290 -0.00000 0.00000 -0.00000 -0.00000 2.00290 A53 2.09908 -0.00000 0.00000 0.00000 0.00000 2.09908 A54 2.18119 0.00000 0.00000 0.00000 0.00000 2.18119 A55 2.11977 -0.00000 0.00000 -0.00000 -0.00000 2.11977 A56 2.08573 0.00000 0.00000 0.00000 0.00000 2.08573 A57 2.07768 -0.00000 0.00000 0.00000 0.00000 2.07768 A58 2.10706 0.00000 0.00000 0.00000 0.00000 2.10706 A59 2.10375 0.00000 0.00000 0.00000 0.00000 2.10375 A60 2.07237 -0.00000 0.00000 -0.00000 -0.00000 2.07237 A61 2.09045 -0.00000 0.00000 -0.00000 -0.00000 2.09045 A62 2.10074 0.00000 0.00000 0.00000 0.00000 2.10074 A63 2.09199 -0.00000 0.00000 0.00000 0.00000 2.09199 A64 2.09355 -0.00000 0.00000 0.00000 0.00000 2.09355 A65 2.09395 0.00000 0.00000 -0.00000 -0.00000 2.09395 A66 2.09569 0.00000 0.00000 -0.00000 -0.00000 2.09569 A67 2.09027 -0.00000 0.00000 -0.00000 -0.00000 2.09027 A68 2.09115 0.00000 0.00000 0.00000 0.00000 2.09115 A69 2.10177 0.00000 0.00000 0.00000 0.00000 2.10177 A70 2.10736 0.00000 0.00000 0.00000 0.00000 2.10736 A71 2.07637 0.00000 0.00000 0.00000 0.00000 2.07637 A72 2.09945 -0.00000 0.00000 -0.00000 -0.00000 2.09945 A73 3.14162 0.00000 0.00000 0.00000 0.00000 3.14162 A74 3.14176 -0.00000 0.00000 -0.00000 -0.00000 3.14176 D1 -0.01463 -0.00000 0.00000 -0.00000 -0.00000 -0.01463 D2 3.06954 -0.00000 0.00000 -0.00000 -0.00000 3.06954 D3 0.00536 0.00000 0.00000 0.00000 0.00000 0.00537 D4 3.13754 0.00000 0.00000 0.00000 0.00000 3.13754 D5 -2.98226 -0.00000 0.00000 -0.00000 -0.00000 -2.98226 D6 -0.93788 -0.00000 0.00000 -0.00000 -0.00000 -0.93788 D7 1.21037 -0.00000 0.00000 -0.00000 -0.00000 1.21037 D8 0.00320 0.00000 0.00000 0.00001 0.00001 0.00320 D9 3.13438 -0.00000 0.00000 -0.00000 -0.00000 3.13437 D10 -0.01170 -0.00000 0.00000 0.00000 0.00000 -0.01170 D11 3.13377 -0.00000 0.00000 -0.00000 -0.00000 3.13377 D12 -0.01327 0.00000 0.00000 0.00001 0.00001 -0.01326 D13 -3.03326 0.00000 0.00000 0.00001 0.00001 -3.03325 D14 0.00625 -0.00000 0.00000 -0.00001 -0.00001 0.00624 D15 -3.12514 -0.00000 0.00000 -0.00000 -0.00000 -3.12514 D16 0.01662 -0.00000 0.00000 -0.00001 -0.00001 0.01661 D17 -3.12864 -0.00000 0.00000 -0.00000 -0.00000 -3.12864 D18 3.02327 -0.00000 0.00000 -0.00000 -0.00000 3.02327 D19 -0.12198 -0.00000 0.00000 0.00000 0.00000 -0.12198 D20 1.72661 0.00000 0.00000 0.00000 0.00000 1.72661 D21 -0.39134 0.00000 0.00000 0.00000 0.00000 -0.39134 D22 -2.47072 0.00000 0.00000 0.00000 0.00000 -2.47072 D23 -1.26728 -0.00000 0.00000 -0.00000 -0.00000 -1.26728 D24 2.89796 -0.00000 0.00000 -0.00000 -0.00000 2.89796 D25 0.81858 -0.00000 0.00000 -0.00000 -0.00000 0.81858 D26 0.02002 0.00000 0.00000 0.00000 0.00000 0.02002 D27 -3.06631 0.00000 0.00000 0.00000 0.00000 -3.06631 D28 -0.01623 0.00000 0.00000 0.00000 0.00000 -0.01622 D29 3.13137 -0.00000 0.00000 -0.00000 -0.00000 3.13137 D30 1.18761 0.00000 0.00000 0.00000 0.00000 1.18762 D31 -0.88702 0.00000 0.00000 0.00000 0.00000 -0.88702 D32 -2.98628 -0.00000 0.00000 0.00000 0.00000 -2.98628 D33 -3.00493 0.00000 0.00000 0.00000 0.00000 -3.00492 D34 1.20362 0.00000 0.00000 0.00000 0.00000 1.20363 D35 -0.89564 -0.00000 0.00000 0.00000 0.00000 -0.89563 D36 -0.91288 0.00000 0.00000 0.00000 0.00000 -0.91288 D37 -2.98751 0.00000 0.00000 0.00000 0.00000 -2.98751 D38 1.19641 -0.00000 0.00000 0.00000 0.00000 1.19641 D39 -0.08390 -0.00000 0.00000 -0.00000 -0.00000 -0.08391 D40 -3.10298 -0.00000 0.00000 -0.00000 -0.00000 -3.10298 D41 1.91132 -0.00000 0.00000 -0.00000 -0.00000 1.91132 D42 -1.10775 -0.00000 0.00000 -0.00000 -0.00000 -1.10775 D43 -2.25978 0.00000 0.00000 -0.00000 -0.00000 -2.25978 D44 1.00433 0.00000 0.00000 -0.00000 -0.00000 1.00433 D45 0.20841 -0.00000 0.00000 -0.00000 -0.00000 0.20840 D46 -2.95869 -0.00000 0.00000 -0.00000 -0.00000 -2.95869 D47 -1.81566 0.00000 0.00000 -0.00000 -0.00000 -1.81566 D48 1.30043 0.00000 0.00000 -0.00000 -0.00000 1.30043 D49 2.37499 -0.00000 0.00000 -0.00000 -0.00000 2.37499 D50 -0.79210 -0.00000 0.00000 -0.00000 -0.00000 -0.79210 D51 -3.04063 -0.00000 0.00000 -0.00000 -0.00000 -3.04063 D52 0.04462 -0.00000 0.00000 0.00000 0.00000 0.04462 D53 -0.01759 0.00000 0.00000 -0.00000 -0.00000 -0.01759 D54 3.06766 0.00000 0.00000 0.00000 0.00000 3.06766 D55 -0.01071 0.00000 0.00000 0.00000 0.00000 -0.01071 D56 3.06894 -0.00000 0.00000 -0.00000 -0.00000 3.06894 D57 -3.03146 0.00000 0.00000 0.00000 0.00000 -3.03146 D58 0.04819 -0.00000 0.00000 -0.00000 -0.00000 0.04819 D59 -3.13975 -0.00000 0.00000 0.00000 0.00000 -3.13975 D60 -0.03631 0.00000 0.00000 0.00000 0.00000 -0.03631 D61 0.05671 -0.00000 0.00000 -0.00000 -0.00000 0.05671 D62 -3.12304 0.00000 0.00000 -0.00000 -0.00000 -3.12304 D63 -3.12008 0.00000 0.00000 -0.00000 -0.00000 -3.12008 D64 0.05955 -0.00000 0.00000 -0.00000 -0.00000 0.05955 D65 0.06010 -0.00000 0.00000 0.00000 0.00000 0.06010 D66 -3.04346 -0.00000 0.00000 -0.00000 -0.00000 -3.04346 D67 -0.02939 -0.00000 0.00000 -0.00000 -0.00000 -0.02939 D68 3.07232 0.00000 0.00000 -0.00000 -0.00000 3.07232 D69 3.05382 -0.00000 0.00000 -0.00000 -0.00000 3.05382 D70 -0.02437 0.00000 0.00000 0.00000 0.00000 -0.02437 D71 0.03405 -0.00000 0.00000 -0.00000 -0.00000 0.03405 D72 3.11323 -0.00000 0.00000 -0.00000 -0.00000 3.11323 D73 -3.08248 -0.00000 0.00000 -0.00000 -0.00000 -3.08248 D74 -0.00331 -0.00000 0.00000 -0.00000 -0.00000 -0.00331 D75 0.00485 -0.00000 0.00000 -0.00000 -0.00000 0.00485 D76 3.14011 -0.00000 0.00000 -0.00000 -0.00000 3.14011 D77 -3.12643 -0.00000 0.00000 -0.00000 -0.00000 -3.12643 D78 0.00883 0.00000 0.00000 0.00000 0.00000 0.00883 D79 -3.08525 0.00000 0.00000 0.00000 0.00000 -3.08525 D80 0.05337 0.00000 0.00000 0.00000 0.00000 0.05337 D81 0.06300 -0.00000 0.00000 -0.00000 -0.00000 0.06300 D82 -3.08156 -0.00000 0.00000 -0.00000 -0.00000 -3.08157 D83 3.14027 -0.00000 0.00000 -0.00000 -0.00000 3.14027 D84 0.00436 -0.00000 0.00000 -0.00000 -0.00000 0.00436 D85 0.00164 0.00000 0.00000 0.00000 0.00000 0.00164 D86 -3.13427 0.00000 0.00000 0.00000 0.00000 -3.13427 D87 -3.14043 0.00000 0.00000 0.00000 0.00000 -3.14043 D88 0.00154 0.00000 0.00000 0.00000 0.00000 0.00154 D89 -0.00174 -0.00000 0.00000 -0.00000 -0.00000 -0.00174 D90 3.14023 -0.00000 0.00000 -0.00000 -0.00000 3.14023 D91 -0.00064 -0.00000 0.00000 -0.00000 -0.00000 -0.00064 D92 -3.14017 -0.00000 0.00000 -0.00000 -0.00000 -3.14017 D93 3.13538 -0.00000 0.00000 -0.00000 -0.00000 3.13538 D94 -0.00415 -0.00000 0.00000 -0.00000 -0.00000 -0.00415 D95 -0.00030 0.00000 0.00000 -0.00000 -0.00000 -0.00030 D96 -3.14048 0.00000 0.00000 0.00000 0.00000 -3.14048 D97 3.13924 -0.00000 0.00000 -0.00000 -0.00000 3.13924 D98 -0.00094 -0.00000 0.00000 -0.00000 -0.00000 -0.00094 D99 0.00020 0.00000 0.00000 0.00000 0.00000 0.00020 D100 -3.14138 -0.00000 0.00000 0.00000 0.00000 -3.14138 D101 3.14039 0.00000 0.00000 0.00000 0.00000 3.14039 D102 -0.00120 -0.00000 0.00000 -0.00000 -0.00000 -0.00120 D103 0.00082 -0.00000 0.00000 -0.00000 -0.00000 0.00082 D104 -3.14114 -0.00000 0.00000 -0.00000 -0.00000 -3.14114 D105 -3.14078 0.00000 0.00000 0.00000 0.00000 -3.14078 D106 0.00044 0.00000 0.00000 -0.00000 -0.00000 0.00044 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000017 0.000006 NO RMS Displacement 0.000003 0.000004 YES Predicted change in Energy=-6.134721D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.175724 5.357356 7.775165 2 9 0 0.039446 7.367816 1.070415 3 9 0 2.829073 10.167614 4.825045 4 8 0 2.569174 5.935564 5.052242 5 1 0 1.619624 5.752494 5.047903 6 7 0 4.946169 6.168435 1.651974 7 7 0 4.798963 8.214939 2.636064 8 7 0 4.641366 7.222426 3.555128 9 7 0 1.772988 7.738331 8.786676 10 7 0 0.083087 9.097199 16.079742 11 6 0 4.981699 7.522436 1.521321 12 6 0 4.720384 6.019756 2.946536 13 6 0 4.279576 7.531774 4.917463 14 6 0 2.759973 7.335103 5.157082 15 6 0 1.972626 8.099978 4.047857 16 6 0 1.291085 7.382832 3.062747 17 6 0 0.697460 8.074085 2.015376 18 6 0 0.724759 9.467974 1.939633 19 6 0 1.427047 10.159981 2.905569 20 6 0 2.046136 9.487036 3.924869 21 6 0 2.370491 7.854600 6.483708 22 6 0 2.086489 7.135467 7.626819 23 6 0 1.806260 5.512968 9.415985 24 6 0 1.626284 6.854229 9.786508 25 6 0 1.295650 7.315248 11.137501 26 6 0 1.202323 6.420534 12.213896 27 6 0 0.890382 6.872896 13.484826 28 6 0 0.665297 8.241040 13.701873 29 6 0 0.757353 9.145091 12.631495 30 6 0 1.069897 8.681468 11.365651 31 6 0 0.345399 8.711310 15.008046 32 1 0 5.156792 8.018852 0.576665 33 1 0 4.611068 5.090774 3.486785 34 1 0 1.257292 6.300164 3.066543 35 1 0 0.163403 9.958210 1.145386 36 1 0 2.317584 8.932553 6.595267 37 1 0 1.725691 4.634345 10.041602 38 1 0 1.378777 5.360164 12.066261 39 1 0 0.821063 6.176287 14.312912 40 1 0 0.583158 10.201983 12.801796 41 1 0 1.143616 9.372193 10.532946 42 1 0 4.565171 8.563844 5.111657 43 1 0 4.819200 6.868647 5.598065 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.318422 0.000000 3 F 5.680551 5.451434 0.000000 4 O 2.811306 4.930093 4.246106 0.000000 5 H 2.811289 4.574564 4.583199 0.967047 0.000000 6 N 6.769541 5.084551 5.526654 4.155256 4.771922 7 N 6.438752 5.081523 3.533418 4.000678 4.689221 8 N 5.231309 5.231883 3.683915 2.862052 3.676955 9 N 2.618089 7.917268 4.765632 4.222544 4.236213 10 N 9.345135 15.108692 11.634192 11.738072 11.629681 11 C 7.188299 4.965187 4.748196 4.561342 5.183920 12 C 5.498157 5.219988 4.930576 3.011443 3.755247 13 C 4.161821 5.727596 3.010009 2.343401 3.202842 14 C 3.332745 4.909499 2.852743 1.416370 1.953706 15 C 4.632068 3.624694 2.369101 2.459542 2.575924 16 C 5.205000 2.352915 3.636773 2.772397 2.589746 17 C 6.537665 1.350832 4.101327 4.159224 3.928917 18 C 7.283950 2.373996 3.639126 5.056493 4.926146 19 C 6.880312 3.617930 2.376999 4.874255 4.904347 20 C 5.647639 4.082377 1.373497 3.762644 3.922998 21 C 2.818159 5.913922 2.882967 2.402347 2.654089 22 C 1.786519 6.872467 4.194673 2.881180 2.963340 23 C 1.689085 8.729870 6.617296 4.450043 4.378625 24 C 2.566712 8.874238 6.086159 4.913885 4.865002 25 C 3.989131 10.145296 7.094679 6.368341 6.295265 26 C 4.666925 11.243967 8.442870 7.307036 7.209153 27 C 6.045592 12.453378 9.466018 8.649012 8.542176 28 C 6.761870 12.677064 9.337649 9.151836 9.055099 29 C 6.320020 11.718902 8.141144 8.427861 8.352491 30 C 5.016389 10.429737 6.934181 7.046060 6.985345 31 C 8.180077 14.005575 10.582200 10.572038 10.468175 32 H 8.233391 5.182167 5.299452 5.573746 6.135136 33 H 4.938843 5.650087 5.544434 2.708072 3.438560 34 H 4.889124 2.570516 4.529900 2.407690 2.087346 35 H 8.316926 2.594442 4.548575 6.101880 5.919313 36 H 3.767534 6.177564 2.218261 3.380261 3.604755 37 H 2.421159 9.528772 7.684204 5.224783 5.118451 38 H 4.364474 11.257580 8.811932 7.137549 7.033441 39 H 6.726655 13.318948 10.487250 9.427293 9.309011 40 H 7.160565 12.081119 8.286970 9.066542 8.999727 41 H 4.978907 9.735308 6.004465 6.624255 6.588969 42 H 4.804717 6.184198 2.380811 3.300817 4.072346 43 H 3.743225 6.602638 3.929548 2.496233 3.433040 6 7 8 9 10 6 N 0.000000 7 N 2.275583 0.000000 8 N 2.196769 1.361836 0.000000 9 N 7.964774 6.871223 5.988559 0.000000 10 N 15.504442 14.274115 13.459519 7.608620 0.000000 11 C 1.360754 1.324993 2.083796 7.945302 15.440982 12 C 1.322488 2.218422 1.350201 6.763718 14.263810 13 C 3.600896 2.437469 1.443102 4.614809 12.027367 14 C 4.292592 3.359631 2.473578 3.782947 11.383111 15 C 4.279378 3.161417 2.852201 4.756790 12.220109 16 C 4.101790 3.630381 3.390067 5.755170 13.184858 17 C 4.670663 4.150593 4.318629 6.864401 14.114908 18 C 5.365632 4.319057 4.795010 7.139500 14.159517 19 C 5.467007 3.902005 4.402613 6.369575 13.285126 20 C 4.958766 3.295043 3.464157 5.173948 12.318542 21 C 5.729130 4.564174 3.759402 2.382055 9.942843 22 C 6.694153 5.781903 4.807663 1.344246 8.905837 23 C 8.400508 7.888235 6.731250 2.312873 7.760264 24 C 8.812638 7.940168 6.932271 1.342692 6.856907 25 C 10.228230 9.238889 8.288233 2.435822 5.391791 26 C 11.208664 10.387039 9.351167 3.715924 4.833424 27 C 12.528450 11.609208 10.620308 4.858043 3.511814 28 C 12.954599 11.812705 10.945462 5.063483 2.593499 29 C 12.122563 10.821665 10.057964 4.218189 3.513878 30 C 10.756224 9.504171 8.711399 2.834600 4.834178 31 C 14.353325 13.158516 12.322396 6.456790 1.168867 32 H 2.150510 2.099433 3.125892 8.884430 16.347805 33 H 2.154107 3.243368 2.132962 6.569102 13.969131 34 H 3.952996 4.049087 3.541361 5.920658 13.362092 35 H 6.123225 5.171995 5.774385 8.118371 14.959371 36 H 6.243873 4.727314 4.191294 2.554412 9.745530 37 H 9.116511 8.781096 7.567937 3.348404 7.685984 38 H 11.037978 10.429575 9.303327 4.070228 5.634915 39 H 13.316002 12.503142 11.463814 5.821119 3.492567 40 H 12.634236 11.183178 10.528423 4.858649 3.495075 41 H 10.178170 8.778471 8.096030 2.472867 5.653962 42 H 4.225228 2.510967 2.056208 4.688659 11.860541 43 H 4.009744 3.253669 2.080955 4.494774 11.715920 11 12 13 14 15 11 C 0.000000 12 C 2.087480 0.000000 13 C 3.467974 2.522907 0.000000 14 C 4.264964 3.234170 1.550900 0.000000 15 C 3.971330 3.618067 2.530038 1.560554 0.000000 16 C 4.002014 3.692096 3.520403 2.558544 1.396151 17 C 4.347771 4.612076 4.641957 3.830192 2.399521 18 C 4.699111 5.372996 5.025243 4.363853 2.805921 19 C 4.637708 5.290483 4.369452 3.850447 2.417869 20 C 4.272497 4.486733 3.129944 2.580451 1.394438 21 C 5.617298 4.626039 2.490371 1.476994 2.480298 22 C 6.768242 5.485186 3.508176 2.567691 3.708398 23 C 8.743404 7.113559 5.516301 4.729483 5.961300 24 C 8.945314 7.553477 5.586289 4.790415 5.882513 25 C 10.300525 8.972124 6.902143 6.157114 7.164995 26 C 11.394255 9.920753 7.996392 7.284322 8.372461 27 C 12.660420 11.245102 9.236908 8.547533 9.577753 28 C 12.942704 11.707054 9.525332 8.844312 9.743154 29 C 11.996419 10.921161 8.632215 7.946911 8.732009 30 C 10.656284 9.554699 7.294037 6.573842 7.396159 31 C 14.310851 13.109728 10.894445 10.235507 11.097177 32 H 1.081416 3.130994 4.455253 5.214640 4.711122 33 H 3.148555 1.080197 2.848720 3.354617 4.041223 34 H 4.213415 3.476498 3.751929 2.774797 2.171177 35 H 5.412051 6.286624 6.087613 5.451291 3.892384 36 H 5.901768 5.250816 2.937111 2.194523 2.702124 37 H 9.567542 7.824801 6.416715 5.676476 6.927956 38 H 11.351310 9.735029 8.014727 7.317435 8.494354 39 H 13.518425 12.017641 10.103124 9.430347 10.507047 40 H 12.400656 11.477535 9.108032 8.449804 9.109363 41 H 9.968043 9.032481 6.689921 5.971789 6.660494 42 H 3.761455 3.344282 1.088322 2.184173 2.840446 43 H 4.132032 2.785854 1.092772 2.156956 3.467319 16 17 18 19 20 16 C 0.000000 17 C 1.388239 0.000000 18 C 2.435144 1.396212 0.000000 19 C 2.784915 2.382374 1.380260 0.000000 20 C 2.396045 2.731579 2.384862 1.369343 0.000000 21 C 3.618102 4.776317 5.095099 4.359811 3.052493 22 C 4.639462 5.856509 6.295950 5.645595 4.385879 23 C 6.642698 7.909348 8.526873 8.007750 6.782559 24 C 6.752832 7.920938 8.319727 7.636427 6.439468 25 C 8.075038 9.173158 9.463664 8.710595 7.569805 26 C 9.202034 10.344030 10.727323 10.033889 8.878256 27 C 10.442238 11.533792 11.834414 11.091150 9.978089 28 C 10.692013 11.687735 11.826209 10.991942 9.952338 29 C 9.744299 10.670175 10.696786 9.801639 8.808133 30 C 8.406760 9.377382 9.465070 8.595729 7.547663 31 C 12.056092 13.013051 13.095796 12.236771 11.239709 32 H 4.639915 4.685998 4.858040 4.890729 4.800231 33 H 4.056553 5.136294 6.054499 6.014371 5.108611 34 H 1.083201 2.136623 3.404194 3.866900 3.393398 35 H 3.403015 2.142901 1.089165 2.176178 3.390017 36 H 3.991746 4.933272 4.949616 3.989174 2.740832 37 H 7.513154 8.792576 9.487241 9.030217 7.814456 38 H 9.228334 10.433114 10.947623 10.342091 9.151978 39 H 11.324437 12.443726 12.804004 12.098120 10.971476 40 H 10.163556 10.994903 10.887857 9.932232 9.025037 41 H 7.731959 8.627465 8.604049 7.673189 6.670413 42 H 4.038869 4.978555 5.062406 4.154792 2.933648 43 H 4.374908 5.592627 6.074955 5.439588 4.164784 21 22 23 24 25 21 C 0.000000 22 C 1.380040 0.000000 23 C 3.794713 2.431491 0.000000 24 C 3.530307 2.226015 1.403090 0.000000 25 C 4.806659 3.603142 2.544121 1.465278 0.000000 26 C 6.021314 4.725903 3.002786 2.502009 1.402801 27 C 7.222888 5.984635 4.386764 3.770869 2.422778 28 C 7.426906 6.336274 5.207015 4.263429 2.798293 29 C 6.485589 5.554455 4.963066 3.754602 2.422831 30 C 5.119436 4.171624 3.792469 2.478318 1.403415 31 C 8.803367 7.745785 6.605653 5.688047 4.222924 32 H 6.533270 7.740271 9.779525 9.931870 11.266531 33 H 4.651932 5.262523 6.572718 7.190634 8.629817 34 H 3.915674 4.709715 6.421562 6.752857 8.134631 35 H 6.147691 7.326330 9.532155 9.297511 10.397576 36 H 1.085001 2.084951 4.462226 3.870574 4.928682 37 H 4.841944 3.495278 1.081604 2.236704 2.927998 38 H 6.194401 4.833343 2.688876 2.736926 2.166070 39 H 8.155604 6.872057 5.038898 4.647184 3.406714 40 H 6.973020 6.200316 5.911561 4.624666 3.407457 41 H 4.494957 3.786493 4.071894 2.670258 2.149331 42 H 2.683687 3.809221 5.953712 5.780491 6.968469 43 H 2.784357 3.413905 5.048979 5.266685 6.580289 26 27 28 29 30 26 C 0.000000 27 C 1.384630 0.000000 28 C 2.411786 1.403421 0.000000 29 C 2.792060 2.430790 1.404099 0.000000 30 C 2.418446 2.791784 2.411558 1.383832 0.000000 31 C 3.713387 2.448871 1.424632 2.450687 3.713869 32 H 12.394257 13.643170 13.874220 12.881863 11.556124 33 H 9.463101 10.815742 11.394793 10.719810 9.354652 34 H 9.148311 10.440463 10.827175 9.991589 8.636025 35 H 11.666466 12.740072 12.683294 11.530162 10.339518 36 H 6.254841 7.331105 7.328854 6.238232 4.937239 37 H 2.860638 4.191019 5.246930 5.290752 4.308408 38 H 1.085042 2.130543 3.388764 3.877026 3.408419 39 H 2.147296 1.084341 2.158896 3.412480 3.876106 40 H 3.876642 3.412292 2.159209 1.084604 2.147415 41 H 3.397253 3.876107 3.398587 2.145852 1.084404 42 H 8.145203 9.299104 9.439547 8.448981 7.165419 43 H 7.553266 8.811165 9.209239 8.435042 7.113975 31 32 33 34 35 31 C 0.000000 32 H 15.228058 0.000000 33 H 12.807953 4.164163 0.000000 34 H 12.216573 4.935532 3.589852 0.000000 35 H 13.919814 5.386881 6.996842 4.274194 0.000000 36 H 8.643686 6.717107 5.448118 4.528309 5.949258 37 H 6.572094 10.621317 7.176305 7.186502 10.484605 38 H 4.577351 12.383571 9.172115 9.049491 11.911535 39 H 2.671294 14.521641 11.521610 11.255508 13.715655 40 H 2.673233 13.233972 11.363008 10.509700 11.666513 41 H 4.593521 10.819642 8.944393 8.074495 9.456771 42 H 10.759495 4.605777 3.834649 4.499867 6.086964 43 H 10.581023 5.162499 2.767969 4.406695 7.144802 36 37 38 39 40 36 H 0.000000 37 H 5.540953 0.000000 38 H 6.601143 2.178625 0.000000 39 H 8.330583 4.630337 2.454494 0.000000 40 H 6.568157 6.318437 4.961575 4.306541 0.000000 41 H 4.132409 4.798691 4.301480 4.960443 2.479989 42 H 2.718215 6.914331 8.293564 10.216744 8.813522 43 H 3.392964 5.857212 7.479946 9.613169 8.997162 41 42 43 41 H 0.000000 42 H 6.461489 0.000000 43 H 6.643095 1.781802 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): 0.3450179 0.0570255 0.0542938 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2809.4502754993 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-17377.chk" B after Tr= -0.000001 0.000000 -0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37002432. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 2296. Iteration 1 A*A^-1 deviation from orthogonality is 1.78D-15 for 2477 1692. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 2296. Iteration 1 A^-1*A deviation from orthogonality is 2.16D-15 for 2669 2460. Error on total polarization charges = 0.00971 SCF Done: E(RM06L) = -1754.61736568 A.U. after 4 cycles NFock= 4 Conv=0.96D-08 -V/T= 2.0065 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000001317 0.000000174 0.000000383 2 9 0.000002012 0.000000047 -0.000000714 3 9 0.000002080 -0.000000859 -0.000000326 4 8 -0.000000192 -0.000000572 0.000000382 5 1 -0.000000336 -0.000000062 0.000000126 6 7 0.000000931 -0.000002491 0.000001210 7 7 0.000001158 -0.000002280 0.000000764 8 7 0.000001465 -0.000001968 0.000001003 9 7 -0.000000542 0.000000672 -0.000000259 10 7 -0.000002516 0.000002865 -0.000001051 11 6 0.000002531 -0.000002542 0.000001131 12 6 0.000000352 -0.000002056 0.000001278 13 6 0.000000736 -0.000001520 0.000000788 14 6 0.000000550 -0.000000620 0.000000266 15 6 0.000001247 -0.000000345 -0.000000274 16 6 0.000001311 -0.000000251 -0.000000218 17 6 0.000002048 -0.000000105 -0.000000603 18 6 0.000002882 -0.000000037 -0.000000811 19 6 0.000002772 -0.000000780 -0.000000786 20 6 0.000002166 -0.000000379 -0.000000350 21 6 0.000000304 -0.000000161 -0.000000030 22 6 -0.000000626 0.000000184 0.000000001 23 6 -0.000002196 0.000000607 0.000000327 24 6 -0.000001348 0.000000805 0.000000034 25 6 -0.000001684 0.000001309 -0.000000242 26 6 -0.000002561 0.000001527 -0.000000080 27 6 -0.000002770 0.000001959 -0.000000319 28 6 -0.000002115 0.000002108 -0.000000671 29 6 -0.000001246 0.000001826 -0.000000787 30 6 -0.000001039 0.000001447 -0.000000608 31 6 -0.000002335 0.000002527 -0.000000866 32 1 0.000002540 -0.000002814 0.000000990 33 1 -0.000000090 -0.000001998 0.000001369 34 1 0.000000703 -0.000000247 -0.000000087 35 1 0.000003368 -0.000000036 -0.000001161 36 1 0.000000843 -0.000000148 -0.000000188 37 1 -0.000002736 0.000000762 0.000000467 38 1 -0.000003059 0.000001371 0.000000125 39 1 -0.000003443 0.000002131 -0.000000213 40 1 -0.000000737 0.000001978 -0.000001073 41 1 -0.000000354 0.000001247 -0.000000726 42 1 0.000001172 -0.000001608 0.000000681 43 1 0.000000073 -0.000001666 0.000001118 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003443 RMS 0.000001416 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000317 RMS 0.000000059 Search for a local minimum. Step number 32 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 32 DE= 2.73D-12 DEPred=-6.13D-12 R=-4.45D-01 Trust test=-4.45D-01 RLast= 2.30D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 0 0 0 0 0 0 0 0 ITU= 0 0 0 1 1 1 0 1 0 -1 1 0 Eigenvalues --- 0.00244 0.00567 0.00682 0.00955 0.01141 Eigenvalues --- 0.01245 0.01521 0.01583 0.01676 0.01799 Eigenvalues --- 0.01805 0.01829 0.01977 0.02040 0.02046 Eigenvalues --- 0.02060 0.02120 0.02127 0.02137 0.02170 Eigenvalues --- 0.02172 0.02191 0.02206 0.02212 0.02247 Eigenvalues --- 0.02274 0.02287 0.02384 0.02438 0.02455 Eigenvalues --- 0.02466 0.02871 0.03618 0.04611 0.05305 Eigenvalues --- 0.05523 0.05858 0.06583 0.07094 0.07530 Eigenvalues --- 0.08497 0.08559 0.09204 0.12669 0.13416 Eigenvalues --- 0.15205 0.15401 0.15864 0.15982 0.15999 Eigenvalues --- 0.16003 0.16005 0.16033 0.16052 0.16158 Eigenvalues --- 0.16429 0.17499 0.20338 0.21467 0.22120 Eigenvalues --- 0.22926 0.23152 0.23361 0.23631 0.23928 Eigenvalues --- 0.24043 0.24199 0.24634 0.24948 0.24972 Eigenvalues --- 0.25047 0.25134 0.25885 0.26091 0.26271 Eigenvalues --- 0.26733 0.30710 0.32192 0.33835 0.34079 Eigenvalues --- 0.34270 0.34655 0.34856 0.35030 0.35107 Eigenvalues --- 0.35145 0.35185 0.35284 0.35481 0.35668 Eigenvalues --- 0.35841 0.36339 0.36831 0.37810 0.39663 Eigenvalues --- 0.40447 0.41390 0.41619 0.41830 0.42317 Eigenvalues --- 0.43322 0.43875 0.44388 0.45077 0.45398 Eigenvalues --- 0.45838 0.46513 0.46672 0.46858 0.48874 Eigenvalues --- 0.49023 0.50917 0.51189 0.51556 0.52228 Eigenvalues --- 0.53103 0.54125 0.54611 0.55079 0.56111 Eigenvalues --- 0.59036 0.65772 1.22457 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 32 31 30 29 28 27 26 25 24 23 RFO step: Lambda=-6.00772147D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.44317561D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000326 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 3.37603 0.00000 0.00000 0.00000 0.00000 3.37603 R2 3.19191 0.00000 0.00000 0.00000 0.00000 3.19191 R3 2.55270 -0.00000 0.00000 -0.00000 -0.00000 2.55270 R4 2.59553 -0.00000 0.00000 -0.00000 -0.00000 2.59553 R5 1.82745 0.00000 0.00000 0.00000 0.00000 1.82745 R6 2.67655 0.00000 0.00000 0.00000 0.00000 2.67655 R7 2.57145 -0.00000 0.00000 -0.00000 -0.00000 2.57145 R8 2.49914 0.00000 0.00000 -0.00000 -0.00000 2.49914 R9 2.57350 -0.00000 0.00000 -0.00000 -0.00000 2.57350 R10 2.50387 0.00000 0.00000 0.00000 0.00000 2.50387 R11 2.55151 -0.00000 0.00000 -0.00000 -0.00000 2.55151 R12 2.72707 -0.00000 0.00000 -0.00000 -0.00000 2.72707 R13 2.54026 0.00000 0.00000 -0.00000 -0.00000 2.54026 R14 2.53732 0.00000 0.00000 0.00000 0.00000 2.53732 R15 2.20884 -0.00000 0.00000 -0.00000 -0.00000 2.20884 R16 2.04358 0.00000 0.00000 0.00000 0.00000 2.04358 R17 2.04128 0.00000 0.00000 0.00000 0.00000 2.04128 R18 2.93078 -0.00000 0.00000 -0.00000 -0.00000 2.93078 R19 2.05663 0.00000 0.00000 0.00000 0.00000 2.05663 R20 2.06504 -0.00000 0.00000 -0.00000 -0.00000 2.06504 R21 2.94902 -0.00000 0.00000 0.00000 0.00000 2.94902 R22 2.79112 0.00000 0.00000 -0.00000 -0.00000 2.79112 R23 2.63834 -0.00000 0.00000 -0.00000 -0.00000 2.63834 R24 2.63511 -0.00000 0.00000 -0.00000 -0.00000 2.63511 R25 2.62339 -0.00000 0.00000 0.00000 0.00000 2.62339 R26 2.04695 -0.00000 0.00000 -0.00000 -0.00000 2.04695 R27 2.63846 -0.00000 0.00000 -0.00000 -0.00000 2.63846 R28 2.60831 -0.00000 0.00000 -0.00000 -0.00000 2.60831 R29 2.05822 -0.00000 0.00000 -0.00000 -0.00000 2.05822 R30 2.58768 -0.00000 0.00000 -0.00000 -0.00000 2.58768 R31 2.60790 0.00000 0.00000 0.00000 0.00000 2.60790 R32 2.05035 -0.00000 0.00000 -0.00000 -0.00000 2.05035 R33 2.65145 0.00000 0.00000 0.00000 0.00000 2.65145 R34 2.04393 0.00000 0.00000 0.00000 0.00000 2.04394 R35 2.76897 0.00000 0.00000 0.00000 0.00000 2.76897 R36 2.65091 0.00000 0.00000 0.00000 0.00000 2.65091 R37 2.65207 0.00000 0.00000 0.00000 0.00000 2.65207 R38 2.61657 0.00000 0.00000 0.00000 0.00000 2.61657 R39 2.05043 0.00000 0.00000 0.00000 0.00000 2.05043 R40 2.65208 -0.00000 0.00000 0.00000 0.00000 2.65208 R41 2.04911 0.00000 0.00000 -0.00000 -0.00000 2.04911 R42 2.65336 -0.00000 0.00000 -0.00000 -0.00000 2.65336 R43 2.69216 0.00000 0.00000 -0.00000 -0.00000 2.69216 R44 2.61506 0.00000 0.00000 0.00000 0.00000 2.61506 R45 2.04961 0.00000 0.00000 0.00000 0.00000 2.04961 R46 2.04923 0.00000 0.00000 0.00000 0.00000 2.04923 A1 1.54884 0.00000 0.00000 0.00000 0.00000 1.54884 A2 1.89617 -0.00000 0.00000 -0.00000 -0.00000 1.89617 A3 1.78269 -0.00000 0.00000 0.00000 0.00000 1.78269 A4 1.77505 0.00000 0.00000 0.00000 0.00000 1.77505 A5 1.91581 0.00000 0.00000 -0.00000 -0.00000 1.91581 A6 2.10585 0.00000 0.00000 -0.00000 -0.00000 2.10585 A7 2.25380 -0.00000 0.00000 -0.00000 -0.00000 2.25380 A8 1.95270 0.00000 0.00000 0.00000 0.00000 1.95270 A9 2.02158 -0.00000 0.00000 -0.00000 -0.00000 2.02158 A10 2.14702 0.00000 0.00000 0.00000 0.00000 2.14702 A11 2.11453 0.00000 0.00000 0.00000 0.00000 2.11453 A12 1.92952 -0.00000 0.00000 0.00000 0.00000 1.92952 A13 2.21873 -0.00000 0.00000 -0.00000 -0.00000 2.21873 A14 2.13493 0.00000 0.00000 0.00000 0.00000 2.13493 A15 1.94369 -0.00000 0.00000 -0.00000 -0.00000 1.94369 A16 1.88172 0.00000 0.00000 0.00000 0.00000 1.88172 A17 1.91143 0.00000 0.00000 0.00000 0.00000 1.91143 A18 1.92816 0.00000 0.00000 0.00000 0.00000 1.92816 A19 1.88669 0.00000 0.00000 -0.00000 -0.00000 1.88669 A20 1.91213 -0.00000 0.00000 0.00000 0.00000 1.91213 A21 1.81920 0.00000 0.00000 -0.00000 -0.00000 1.81920 A22 1.94306 -0.00000 0.00000 -0.00000 -0.00000 1.94306 A23 1.95898 0.00000 0.00000 0.00000 0.00000 1.95898 A24 1.89904 0.00000 0.00000 -0.00000 -0.00000 1.89903 A25 1.93109 -0.00000 0.00000 0.00000 0.00000 1.93109 A26 1.91027 -0.00000 0.00000 -0.00000 -0.00000 1.91027 A27 2.08985 0.00000 0.00000 0.00000 0.00000 2.08985 A28 2.12190 -0.00000 0.00000 -0.00000 -0.00000 2.12190 A29 2.06513 0.00000 0.00000 0.00000 0.00000 2.06513 A30 2.07752 -0.00000 0.00000 -0.00000 -0.00000 2.07752 A31 2.12488 0.00000 0.00000 -0.00000 -0.00000 2.12488 A32 2.07944 0.00000 0.00000 0.00000 0.00000 2.07944 A33 2.06659 0.00000 0.00000 0.00000 0.00000 2.06659 A34 2.08696 -0.00000 0.00000 -0.00000 -0.00000 2.08696 A35 2.12901 -0.00000 0.00000 -0.00000 -0.00000 2.12901 A36 2.06293 -0.00000 0.00000 -0.00000 -0.00000 2.06293 A37 2.07013 0.00000 0.00000 0.00000 0.00000 2.07013 A38 2.14946 0.00000 0.00000 0.00000 0.00000 2.14946 A39 2.09969 0.00000 0.00000 0.00000 0.00000 2.09969 A40 2.05458 -0.00000 0.00000 0.00000 0.00000 2.05458 A41 2.09677 0.00000 0.00000 0.00000 0.00000 2.09677 A42 2.13017 -0.00000 0.00000 -0.00000 -0.00000 2.13017 A43 2.23315 0.00000 0.00000 0.00000 0.00000 2.23315 A44 2.04278 -0.00000 0.00000 -0.00000 -0.00000 2.04278 A45 2.00701 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2.09199 A64 2.09355 0.00000 0.00000 -0.00000 -0.00000 2.09355 A65 2.09395 0.00000 0.00000 0.00000 0.00000 2.09395 A66 2.09569 -0.00000 0.00000 0.00000 0.00000 2.09569 A67 2.09027 0.00000 0.00000 0.00000 0.00000 2.09027 A68 2.09115 -0.00000 0.00000 -0.00000 -0.00000 2.09115 A69 2.10177 -0.00000 0.00000 -0.00000 -0.00000 2.10177 A70 2.10736 -0.00000 0.00000 -0.00000 -0.00000 2.10736 A71 2.07637 -0.00000 0.00000 -0.00000 -0.00000 2.07637 A72 2.09945 0.00000 0.00000 0.00000 0.00000 2.09945 A73 3.14162 -0.00000 0.00000 -0.00000 -0.00000 3.14162 A74 3.14176 -0.00000 0.00000 0.00000 0.00000 3.14176 D1 -0.01463 0.00000 0.00000 0.00000 0.00000 -0.01463 D2 3.06954 0.00000 0.00000 0.00000 0.00000 3.06954 D3 0.00537 -0.00000 0.00000 -0.00000 -0.00000 0.00536 D4 3.13754 -0.00000 0.00000 -0.00000 -0.00000 3.13754 D5 -2.98226 0.00000 0.00000 0.00000 0.00000 -2.98226 D6 -0.93788 0.00000 0.00000 0.00000 0.00000 -0.93788 D7 1.21037 0.00000 0.00000 0.00000 0.00000 1.21037 D8 0.00320 -0.00000 0.00000 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D27 -3.06631 -0.00000 0.00000 -0.00000 -0.00000 -3.06631 D28 -0.01622 -0.00000 0.00000 -0.00000 -0.00000 -0.01623 D29 3.13137 0.00000 0.00000 0.00000 0.00000 3.13137 D30 1.18762 -0.00000 0.00000 -0.00000 -0.00000 1.18761 D31 -0.88702 -0.00000 0.00000 -0.00000 -0.00000 -0.88702 D32 -2.98628 0.00000 0.00000 -0.00000 -0.00000 -2.98628 D33 -3.00492 -0.00000 0.00000 -0.00000 -0.00000 -3.00493 D34 1.20363 -0.00000 0.00000 -0.00000 -0.00000 1.20362 D35 -0.89563 0.00000 0.00000 -0.00000 -0.00000 -0.89564 D36 -0.91288 -0.00000 0.00000 -0.00000 -0.00000 -0.91288 D37 -2.98751 0.00000 0.00000 -0.00000 -0.00000 -2.98751 D38 1.19641 0.00000 0.00000 -0.00000 -0.00000 1.19641 D39 -0.08391 0.00000 0.00000 0.00000 0.00000 -0.08390 D40 -3.10298 0.00000 0.00000 0.00000 0.00000 -3.10298 D41 1.91132 0.00000 0.00000 0.00000 0.00000 1.91132 D42 -1.10775 0.00000 0.00000 0.00000 0.00000 -1.10775 D43 -2.25978 -0.00000 0.00000 0.00000 0.00000 -2.25978 D44 1.00433 -0.00000 0.00000 0.00000 0.00000 1.00433 D45 0.20840 0.00000 0.00000 0.00000 0.00000 0.20841 D46 -2.95869 0.00000 0.00000 0.00000 0.00000 -2.95869 D47 -1.81566 0.00000 0.00000 0.00000 0.00000 -1.81566 D48 1.30043 -0.00000 0.00000 0.00000 0.00000 1.30043 D49 2.37499 0.00000 0.00000 0.00000 0.00000 2.37499 D50 -0.79210 0.00000 0.00000 0.00000 0.00000 -0.79210 D51 -3.04063 0.00000 0.00000 0.00000 0.00000 -3.04063 D52 0.04462 0.00000 0.00000 -0.00000 -0.00000 0.04462 D53 -0.01759 -0.00000 0.00000 0.00000 0.00000 -0.01759 D54 3.06766 -0.00000 0.00000 -0.00000 -0.00000 3.06766 D55 -0.01071 0.00000 0.00000 0.00000 0.00000 -0.01071 D56 3.06894 -0.00000 0.00000 -0.00000 -0.00000 3.06894 D57 -3.03146 0.00000 0.00000 0.00000 0.00000 -3.03146 D58 0.04819 -0.00000 0.00000 -0.00000 -0.00000 0.04819 D59 -3.13975 -0.00000 0.00000 -0.00000 -0.00000 -3.13975 D60 -0.03631 0.00000 0.00000 0.00000 0.00000 -0.03630 D61 0.05671 0.00000 0.00000 0.00000 0.00000 0.05671 D62 -3.12304 0.00000 0.00000 0.00000 0.00000 -3.12304 D63 -3.12008 0.00000 0.00000 0.00000 0.00000 -3.12008 D64 0.05955 0.00000 0.00000 0.00000 0.00000 0.05955 D65 0.06010 -0.00000 0.00000 -0.00000 -0.00000 0.06010 D66 -3.04346 0.00000 0.00000 -0.00000 -0.00000 -3.04346 D67 -0.02939 -0.00000 0.00000 0.00000 0.00000 -0.02939 D68 3.07232 -0.00000 0.00000 -0.00000 -0.00000 3.07232 D69 3.05382 -0.00000 0.00000 -0.00000 -0.00000 3.05382 D70 -0.02437 0.00000 0.00000 0.00000 0.00000 -0.02437 D71 0.03405 0.00000 0.00000 0.00000 0.00000 0.03405 D72 3.11323 -0.00000 0.00000 -0.00000 -0.00000 3.11323 D73 -3.08248 0.00000 0.00000 0.00000 0.00000 -3.08248 D74 -0.00331 0.00000 0.00000 0.00000 0.00000 -0.00331 D75 0.00485 0.00000 0.00000 0.00000 0.00000 0.00485 D76 3.14011 0.00000 0.00000 0.00000 0.00000 3.14011 D77 -3.12643 0.00000 0.00000 0.00000 0.00000 -3.12643 D78 0.00883 -0.00000 0.00000 -0.00000 -0.00000 0.00883 D79 -3.08525 -0.00000 0.00000 -0.00000 -0.00000 -3.08525 D80 0.05337 -0.00000 0.00000 -0.00000 -0.00000 0.05337 D81 0.06300 0.00000 0.00000 0.00000 0.00000 0.06300 D82 -3.08157 0.00000 0.00000 0.00000 0.00000 -3.08157 D83 3.14027 -0.00000 0.00000 -0.00000 -0.00000 3.14027 D84 0.00436 0.00000 0.00000 -0.00000 -0.00000 0.00436 D85 0.00164 -0.00000 0.00000 -0.00000 -0.00000 0.00164 D86 -3.13427 -0.00000 0.00000 -0.00000 -0.00000 -3.13427 D87 -3.14043 -0.00000 0.00000 -0.00000 -0.00000 -3.14043 D88 0.00154 -0.00000 0.00000 -0.00000 -0.00000 0.00154 D89 -0.00174 0.00000 0.00000 0.00000 0.00000 -0.00174 D90 3.14023 0.00000 0.00000 0.00000 0.00000 3.14023 D91 -0.00064 0.00000 0.00000 0.00000 0.00000 -0.00064 D92 -3.14017 0.00000 0.00000 0.00000 0.00000 -3.14017 D93 3.13538 0.00000 0.00000 0.00000 0.00000 3.13538 D94 -0.00415 0.00000 0.00000 0.00000 0.00000 -0.00415 D95 -0.00030 0.00000 0.00000 0.00000 0.00000 -0.00030 D96 -3.14048 0.00000 0.00000 0.00000 0.00000 -3.14048 D97 3.13924 0.00000 0.00000 0.00000 0.00000 3.13924 D98 -0.00094 0.00000 0.00000 0.00000 0.00000 -0.00094 D99 0.00020 -0.00000 0.00000 -0.00000 -0.00000 0.00020 D100 -3.14138 -0.00000 0.00000 0.00000 0.00000 -3.14138 D101 3.14039 -0.00000 0.00000 -0.00000 -0.00000 3.14039 D102 -0.00120 -0.00000 0.00000 0.00000 0.00000 -0.00120 D103 0.00082 0.00000 0.00000 0.00000 0.00000 0.00082 D104 -3.14114 0.00000 0.00000 0.00000 0.00000 -3.14114 D105 -3.14078 -0.00000 0.00000 -0.00000 -0.00000 -3.14078 D106 0.00044 0.00000 0.00000 -0.00000 -0.00000 0.00044 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000018 0.000006 NO RMS Displacement 0.000003 0.000004 YES Predicted change in Energy=-7.464074D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.175731 5.357356 7.775166 2 9 0 0.039443 7.367819 1.070416 3 9 0 2.829073 10.167615 4.825045 4 8 0 2.569176 5.935565 5.052240 5 1 0 1.619626 5.752495 5.047900 6 7 0 4.946172 6.168429 1.651977 7 7 0 4.798958 8.214936 2.636060 8 7 0 4.641366 7.222425 3.555128 9 7 0 1.772990 7.738331 8.786676 10 7 0 0.083084 9.097199 16.079741 11 6 0 4.981704 7.522430 1.521320 12 6 0 4.720384 6.019754 2.946539 13 6 0 4.279576 7.531777 4.917461 14 6 0 2.759973 7.335104 5.157081 15 6 0 1.972625 8.099980 4.047857 16 6 0 1.291083 7.382834 3.062747 17 6 0 0.697457 8.074087 2.015377 18 6 0 0.724757 9.467976 1.939634 19 6 0 1.427046 10.159983 2.905570 20 6 0 2.046135 9.487037 3.924870 21 6 0 2.370491 7.854600 6.483708 22 6 0 2.086491 7.135467 7.626819 23 6 0 1.806262 5.512967 9.415986 24 6 0 1.626286 6.854229 9.786508 25 6 0 1.295651 7.315247 11.137501 26 6 0 1.202323 6.420533 12.213896 27 6 0 0.890381 6.872896 13.484825 28 6 0 0.665296 8.241039 13.701873 29 6 0 0.757353 9.145091 12.631494 30 6 0 1.069898 8.681467 11.365651 31 6 0 0.345397 8.711309 15.008045 32 1 0 5.156798 8.018843 0.576663 33 1 0 4.611068 5.090774 3.486791 34 1 0 1.257290 6.300166 3.066543 35 1 0 0.163400 9.958213 1.145388 36 1 0 2.317582 8.932553 6.595267 37 1 0 1.725694 4.634344 10.041602 38 1 0 1.378777 5.360164 12.066261 39 1 0 0.821061 6.176286 14.312911 40 1 0 0.583157 10.201982 12.801796 41 1 0 1.143618 9.372192 10.532946 42 1 0 4.565169 8.563849 5.111653 43 1 0 4.819200 6.868653 5.598065 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.318426 0.000000 3 F 5.680551 5.451434 0.000000 4 O 2.811308 4.930093 4.246105 0.000000 5 H 2.811293 4.574563 4.583199 0.967047 0.000000 6 N 6.769536 5.084559 5.526659 4.155252 4.771918 7 N 6.438749 5.081518 3.533420 4.000672 4.689215 8 N 5.231306 5.231885 3.683916 2.862049 3.676952 9 N 2.618089 7.917268 4.765632 4.222546 4.236214 10 N 9.345136 15.108689 11.634192 11.738073 11.629683 11 C 7.188297 4.965195 4.748202 4.561340 5.183918 12 C 5.498151 5.219993 4.930577 3.011438 3.755243 13 C 4.161820 5.727597 3.010007 2.343401 3.202842 14 C 3.332746 4.909499 2.852742 1.416370 1.953706 15 C 4.632070 3.624694 2.369101 2.459542 2.575923 16 C 5.205003 2.352915 3.636772 2.772397 2.589745 17 C 6.537667 1.350832 4.101327 4.159224 3.928917 18 C 7.283952 2.373996 3.639126 5.056493 4.926146 19 C 6.880313 3.617929 2.376998 4.874254 4.904346 20 C 5.647640 4.082377 1.373497 3.762643 3.922998 21 C 2.818159 5.913921 2.882967 2.402347 2.654089 22 C 1.786519 6.872467 4.194673 2.881181 2.963342 23 C 1.689086 8.729871 6.617297 4.450046 4.378627 24 C 2.566712 8.874238 6.086160 4.913887 4.865004 25 C 3.989132 10.145295 7.094680 6.368343 6.295267 26 C 4.666926 11.243967 8.442870 7.307038 7.209155 27 C 6.045593 12.453377 9.466018 8.649014 8.542178 28 C 6.761871 12.677062 9.337649 9.151837 9.055100 29 C 6.320020 11.718900 8.141144 8.427862 8.352492 30 C 5.016390 10.429735 6.934180 7.046061 6.985346 31 C 8.180077 14.005573 10.582200 10.572039 10.468177 32 H 8.233390 5.182175 5.299460 5.573743 6.135135 33 H 4.938836 5.650093 5.544434 2.708067 3.438556 34 H 4.889126 2.570517 4.529900 2.407689 2.087345 35 H 8.316929 2.594442 4.548575 6.101880 5.919312 36 H 3.767534 6.177563 2.218262 3.380261 3.604755 37 H 2.421160 9.528772 7.684205 5.224785 5.118454 38 H 4.364475 11.257580 8.811933 7.137551 7.033443 39 H 6.726655 13.318947 10.487250 9.427295 9.309014 40 H 7.160565 12.081116 8.286970 9.066543 8.999728 41 H 4.978907 9.735306 6.004464 6.624256 6.588970 42 H 4.804718 6.184196 2.380807 3.300817 4.072346 43 H 3.743223 6.602640 3.929544 2.496235 3.433041 6 7 8 9 10 6 N 0.000000 7 N 2.275583 0.000000 8 N 2.196769 1.361836 0.000000 9 N 7.964773 6.871223 5.988559 0.000000 10 N 15.504441 14.274117 13.459519 7.608620 0.000000 11 C 1.360754 1.324993 2.083796 7.945304 15.440984 12 C 1.322488 2.218422 1.350201 6.763715 14.263808 13 C 3.600896 2.437469 1.443102 4.614809 12.027368 14 C 4.292592 3.359629 2.473578 3.782947 11.383111 15 C 4.279382 3.161415 2.852203 4.756790 12.220108 16 C 4.101796 3.630378 3.390068 5.755169 13.184856 17 C 4.670671 4.150589 4.318631 6.864401 14.114906 18 C 5.365642 4.319055 4.795013 7.139499 14.159514 19 C 5.467014 3.902004 4.402615 6.369574 13.285124 20 C 4.958772 3.295043 3.464159 5.173948 12.318540 21 C 5.729130 4.564174 3.759402 2.382055 9.942843 22 C 6.694152 5.781903 4.807662 1.344246 8.905837 23 C 8.400505 7.888235 6.731249 2.312873 7.760264 24 C 8.812636 7.940168 6.932271 1.342692 6.856907 25 C 10.228228 9.238890 8.288233 2.435822 5.391791 26 C 11.208662 10.387041 9.351167 3.715924 4.833424 27 C 12.528448 11.609210 10.620309 4.858043 3.511814 28 C 12.954597 11.812707 10.945462 5.063483 2.593499 29 C 12.122562 10.821666 10.057963 4.218189 3.513878 30 C 10.756222 9.504173 8.711398 2.834600 4.834178 31 C 14.353324 13.158518 12.322396 6.456790 1.168867 32 H 2.150510 2.099433 3.125892 8.884433 16.347809 33 H 2.154107 3.243368 2.132962 6.569097 13.969126 34 H 3.952999 4.049082 3.541362 5.920657 13.362091 35 H 6.123235 5.171993 5.774388 8.118370 14.959368 36 H 6.243875 4.727316 4.191295 2.554412 9.745529 37 H 9.116507 8.781096 7.567937 3.348405 7.685985 38 H 11.037976 10.429576 9.303327 4.070229 5.634915 39 H 13.316000 12.503144 11.463814 5.821119 3.492567 40 H 12.634235 11.183180 10.528423 4.858649 3.495075 41 H 10.178169 8.778472 8.096029 2.472867 5.653962 42 H 4.225228 2.510967 2.056208 4.688661 11.860545 43 H 4.009744 3.253669 2.080955 4.494772 11.715918 11 12 13 14 15 11 C 0.000000 12 C 2.087480 0.000000 13 C 3.467974 2.522907 0.000000 14 C 4.264966 3.234169 1.550900 0.000000 15 C 3.971336 3.618069 2.530038 1.560554 0.000000 16 C 4.002020 3.692099 3.520403 2.558544 1.396151 17 C 4.347779 4.612081 4.641958 3.830192 2.399520 18 C 4.699121 5.373001 5.025243 4.363853 2.805921 19 C 4.637718 5.290487 4.369451 3.850446 2.417868 20 C 4.272505 4.486735 3.129942 2.580450 1.394438 21 C 5.617300 4.626037 2.490371 1.476994 2.480298 22 C 6.768243 5.485182 3.508176 2.567691 3.708398 23 C 8.743404 7.113556 5.516303 4.729484 5.961301 24 C 8.945315 7.553473 5.586290 4.790416 5.882513 25 C 10.300526 8.972120 6.902143 6.157114 7.164995 26 C 11.394257 9.920750 7.996394 7.284323 8.372461 27 C 12.660422 11.245099 9.236909 8.547534 9.577753 28 C 12.942706 11.707051 9.525332 8.844313 9.743153 29 C 11.996422 10.921158 8.632215 7.946911 8.732009 30 C 10.656287 9.554696 7.294037 6.573842 7.396158 31 C 14.310853 13.109726 10.894445 10.235508 11.097176 32 H 1.081416 3.130994 4.455253 5.214642 4.711128 33 H 3.148555 1.080197 2.848720 3.354615 4.041225 34 H 4.213419 3.476500 3.751930 2.774797 2.171177 35 H 5.412062 6.286629 6.087613 5.451290 3.892383 36 H 5.901773 5.250816 2.937111 2.194523 2.702123 37 H 9.567542 7.824797 6.416717 5.676477 6.927957 38 H 11.351311 9.735026 8.014729 7.317436 8.494354 39 H 13.518426 12.017638 10.103126 9.430348 10.507047 40 H 12.400659 11.477533 9.108031 8.449804 9.109362 41 H 9.968045 9.032479 6.689920 5.971789 6.660492 42 H 3.761455 3.344282 1.088322 2.184172 2.840444 43 H 4.132032 2.785854 1.092772 2.156956 3.467319 16 17 18 19 20 16 C 0.000000 17 C 1.388239 0.000000 18 C 2.435144 1.396212 0.000000 19 C 2.784914 2.382373 1.380259 0.000000 20 C 2.396045 2.731579 2.384862 1.369342 0.000000 21 C 3.618101 4.776317 5.095099 4.359810 3.052492 22 C 4.639462 5.856509 6.295950 5.645595 4.385879 23 C 6.642699 7.909349 8.526874 8.007750 6.782560 24 C 6.752832 7.920938 8.319727 7.636426 6.439468 25 C 8.075038 9.173158 9.463663 8.710595 7.569804 26 C 9.202034 10.344029 10.727322 10.033888 8.878256 27 C 10.442237 11.533791 11.834412 11.091149 9.978088 28 C 10.692012 11.687733 11.826207 10.991940 9.952337 29 C 9.744298 10.670173 10.696784 9.801637 8.808132 30 C 8.406758 9.377380 9.465068 8.595727 7.547662 31 C 12.056090 13.013049 13.095794 12.236769 11.239708 32 H 4.639921 4.686007 4.858052 4.890740 4.800240 33 H 4.056557 5.136299 6.054504 6.014374 5.108613 34 H 1.083201 2.136623 3.404194 3.866899 3.393397 35 H 3.403015 2.142901 1.089164 2.176178 3.390017 36 H 3.991745 4.933271 4.949615 3.989173 2.740831 37 H 7.513155 8.792577 9.487242 9.030217 7.814456 38 H 9.228334 10.433114 10.947623 10.342091 9.151978 39 H 11.324437 12.443725 12.804003 12.098119 10.971476 40 H 10.163554 10.994900 10.887854 9.932230 9.025035 41 H 7.731957 8.627464 8.604047 7.673188 6.670412 42 H 4.038867 4.978553 5.062402 4.154788 2.933644 43 H 4.374909 5.592629 6.074955 5.439586 4.164782 21 22 23 24 25 21 C 0.000000 22 C 1.380040 0.000000 23 C 3.794714 2.431492 0.000000 24 C 3.530308 2.226015 1.403090 0.000000 25 C 4.806659 3.603143 2.544121 1.465278 0.000000 26 C 6.021314 4.725904 3.002786 2.502009 1.402801 27 C 7.222888 5.984636 4.386764 3.770869 2.422778 28 C 7.426906 6.336274 5.207015 4.263429 2.798293 29 C 6.485588 5.554455 4.963066 3.754603 2.422831 30 C 5.119436 4.171624 3.792469 2.478319 1.403415 31 C 8.803368 7.745785 6.605653 5.688047 4.222924 32 H 6.533273 7.740273 9.779525 9.931872 11.266534 33 H 4.651928 5.262518 6.572711 7.190628 8.629811 34 H 3.915673 4.709715 6.421563 6.752857 8.134631 35 H 6.147690 7.326330 9.532155 9.297511 10.397575 36 H 1.085001 2.084951 4.462227 3.870574 4.928682 37 H 4.841945 3.495279 1.081604 2.236704 2.927998 38 H 6.194402 4.833344 2.688876 2.736926 2.166070 39 H 8.155605 6.872058 5.038898 4.647184 3.406714 40 H 6.973019 6.200316 5.911561 4.624666 3.407457 41 H 4.494956 3.786493 4.071894 2.670258 2.149331 42 H 2.683688 3.809223 5.953716 5.780494 6.968472 43 H 2.784355 3.413903 5.048979 5.266684 6.580288 26 27 28 29 30 26 C 0.000000 27 C 1.384630 0.000000 28 C 2.411786 1.403421 0.000000 29 C 2.792060 2.430790 1.404099 0.000000 30 C 2.418446 2.791784 2.411558 1.383832 0.000000 31 C 3.713387 2.448871 1.424632 2.450687 3.713869 32 H 12.394259 13.643173 13.874224 12.881867 11.556127 33 H 9.463096 10.815737 11.394788 10.719805 9.354647 34 H 9.148310 10.440462 10.827173 9.991588 8.636024 35 H 11.666465 12.740070 12.683292 11.530160 10.339516 36 H 6.254842 7.331105 7.328853 6.238231 4.937239 37 H 2.860638 4.191020 5.246930 5.290752 4.308408 38 H 1.085042 2.130543 3.388764 3.877026 3.408419 39 H 2.147296 1.084341 2.158896 3.412480 3.876106 40 H 3.876642 3.412292 2.159209 1.084604 2.147415 41 H 3.397254 3.876107 3.398587 2.145852 1.084404 42 H 8.145208 9.299108 9.439550 8.448984 7.165421 43 H 7.553266 8.811165 9.209238 8.435040 7.113973 31 32 33 34 35 31 C 0.000000 32 H 15.228062 0.000000 33 H 12.807948 4.164163 0.000000 34 H 12.216572 4.935535 3.589856 0.000000 35 H 13.919811 5.386894 6.996848 4.274194 0.000000 36 H 8.643686 6.717113 5.448116 4.528308 5.949257 37 H 6.572094 10.621317 7.176299 7.186503 10.484606 38 H 4.577351 12.383573 9.172110 9.049491 11.911535 39 H 2.671294 14.521644 11.521605 11.255507 13.715654 40 H 2.673233 13.233977 11.363003 10.509699 11.666510 41 H 4.593521 10.819646 8.944387 8.074493 9.456770 42 H 10.759499 4.605777 3.834649 4.499866 6.086959 43 H 10.581022 5.162498 2.767970 4.406698 7.144802 36 37 38 39 40 36 H 0.000000 37 H 5.540953 0.000000 38 H 6.601144 2.178626 0.000000 39 H 8.330583 4.630338 2.454494 0.000000 40 H 6.568156 6.318438 4.961575 4.306541 0.000000 41 H 4.132408 4.798691 4.301480 4.960443 2.479989 42 H 2.718217 6.914336 8.293568 10.216749 8.813524 43 H 3.392962 5.857213 7.479947 9.613169 8.997159 41 42 43 41 H 0.000000 42 H 6.461491 0.000000 43 H 6.643091 1.781802 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): 0.3450175 0.0570255 0.0542938 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2809.4501650618 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-17377.chk" B after Tr= 0.000002 -0.000001 0.000000 Rot= 1.000000 0.000000 -0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37002432. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 3031. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2542 806. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 3031. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 3394 688. Error on total polarization charges = 0.00971 SCF Done: E(RM06L) = -1754.61736568 A.U. after 4 cycles NFock= 4 Conv=0.47D-08 -V/T= 2.0065 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000001724 0.000000179 0.000000504 2 9 0.000001969 -0.000000037 -0.000000779 3 9 0.000002134 -0.000000694 -0.000000219 4 8 -0.000000196 -0.000000574 0.000000537 5 1 -0.000000311 -0.000000061 0.000000177 6 7 0.000001367 -0.000002509 0.000001313 7 7 0.000002656 -0.000002188 0.000000905 8 7 0.000000579 -0.000001972 0.000000850 9 7 -0.000000651 0.000000451 -0.000000081 10 7 -0.000002521 0.000002865 -0.000001054 11 6 0.000001261 -0.000002503 0.000000968 12 6 0.000000847 -0.000002180 0.000001275 13 6 0.000000562 -0.000001525 0.000000810 14 6 0.000000413 -0.000000648 0.000000257 15 6 0.000001403 -0.000000581 -0.000000034 16 6 0.000001286 -0.000000277 -0.000000295 17 6 0.000002027 -0.000000181 -0.000000625 18 6 0.000002710 -0.000000426 -0.000000976 19 6 0.000002882 0.000000246 -0.000000743 20 6 0.000002147 -0.000000695 -0.000000366 21 6 0.000000315 -0.000000246 0.000000085 22 6 -0.000000372 0.000000149 0.000000116 23 6 -0.000001830 0.000000734 0.000000143 24 6 -0.000001539 0.000000908 -0.000000116 25 6 -0.000001678 0.000001265 -0.000000312 26 6 -0.000002533 0.000001542 -0.000000175 27 6 -0.000002770 0.000001942 -0.000000339 28 6 -0.000002110 0.000002077 -0.000000700 29 6 -0.000001237 0.000001858 -0.000000813 30 6 -0.000001018 0.000001383 -0.000000622 31 6 -0.000002335 0.000002537 -0.000000834 32 1 0.000002518 -0.000002817 0.000001000 33 1 -0.000000103 -0.000001958 0.000001365 34 1 0.000000689 -0.000000265 -0.000000095 35 1 0.000003342 0.000000005 -0.000001216 36 1 0.000000826 -0.000000143 -0.000000202 37 1 -0.000002702 0.000000902 0.000000350 38 1 -0.000003069 0.000001430 0.000000153 39 1 -0.000003443 0.000002130 -0.000000211 40 1 -0.000000740 0.000001980 -0.000001070 41 1 -0.000000364 0.000001242 -0.000000695 42 1 0.000001188 -0.000001653 0.000000685 43 1 0.000000123 -0.000001693 0.000001079 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003443 RMS 0.000001418 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000344 RMS 0.000000068 Search for a local minimum. Step number 33 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 33 DE= 3.00D-11 DEPred=-7.46D-12 R=-4.02D+00 Trust test=-4.02D+00 RLast= 2.47D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 0 0 0 0 0 0 0 ITU= 0 0 0 0 1 1 1 0 1 0 -1 1 0 Eigenvalues --- 0.00244 0.00578 0.00670 0.00954 0.01142 Eigenvalues --- 0.01248 0.01522 0.01583 0.01662 0.01799 Eigenvalues --- 0.01805 0.01829 0.01978 0.02041 0.02047 Eigenvalues --- 0.02062 0.02120 0.02127 0.02137 0.02170 Eigenvalues --- 0.02172 0.02192 0.02206 0.02212 0.02247 Eigenvalues --- 0.02275 0.02283 0.02383 0.02439 0.02455 Eigenvalues --- 0.02467 0.02941 0.03612 0.04618 0.05310 Eigenvalues --- 0.05523 0.05845 0.06583 0.07095 0.07531 Eigenvalues --- 0.08490 0.08557 0.09218 0.12682 0.13335 Eigenvalues --- 0.15200 0.15416 0.15861 0.15982 0.15999 Eigenvalues --- 0.16002 0.16005 0.16032 0.16053 0.16155 Eigenvalues --- 0.16452 0.17475 0.20345 0.21457 0.22120 Eigenvalues --- 0.22942 0.23164 0.23402 0.23637 0.23915 Eigenvalues --- 0.24044 0.24201 0.24631 0.24946 0.24969 Eigenvalues --- 0.25048 0.25133 0.25889 0.26091 0.26270 Eigenvalues --- 0.26723 0.30682 0.32215 0.33818 0.34065 Eigenvalues --- 0.34275 0.34651 0.34856 0.35029 0.35108 Eigenvalues --- 0.35145 0.35186 0.35283 0.35485 0.35669 Eigenvalues --- 0.35838 0.36361 0.36790 0.37821 0.39655 Eigenvalues --- 0.40464 0.41398 0.41633 0.41793 0.42318 Eigenvalues --- 0.43341 0.43799 0.44363 0.45094 0.45399 Eigenvalues --- 0.45846 0.46519 0.46671 0.46824 0.48942 Eigenvalues --- 0.49030 0.50923 0.51198 0.51521 0.52175 Eigenvalues --- 0.53106 0.54122 0.54617 0.55036 0.56110 Eigenvalues --- 0.59059 0.65750 1.22454 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 33 32 31 30 29 28 27 26 25 24 RFO step: Lambda=-7.43029090D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.43668991D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000327 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 3.37603 -0.00000 0.00000 -0.00000 -0.00000 3.37603 R2 3.19191 -0.00000 0.00000 -0.00000 -0.00000 3.19191 R3 2.55270 0.00000 0.00000 0.00000 0.00000 2.55270 R4 2.59553 0.00000 0.00000 0.00000 0.00000 2.59553 R5 1.82745 0.00000 0.00000 -0.00000 -0.00000 1.82745 R6 2.67655 -0.00000 0.00000 -0.00000 -0.00000 2.67655 R7 2.57145 0.00000 0.00000 0.00000 0.00000 2.57145 R8 2.49914 0.00000 0.00000 0.00000 0.00000 2.49914 R9 2.57350 0.00000 0.00000 0.00000 0.00000 2.57350 R10 2.50387 -0.00000 0.00000 -0.00000 -0.00000 2.50387 R11 2.55151 0.00000 0.00000 0.00000 0.00000 2.55151 R12 2.72707 0.00000 0.00000 0.00000 0.00000 2.72707 R13 2.54026 -0.00000 0.00000 0.00000 0.00000 2.54026 R14 2.53732 -0.00000 0.00000 -0.00000 -0.00000 2.53732 R15 2.20884 -0.00000 0.00000 0.00000 0.00000 2.20884 R16 2.04358 0.00000 0.00000 -0.00000 -0.00000 2.04358 R17 2.04128 -0.00000 0.00000 -0.00000 -0.00000 2.04128 R18 2.93078 0.00000 0.00000 0.00000 0.00000 2.93078 R19 2.05663 -0.00000 0.00000 -0.00000 -0.00000 2.05663 R20 2.06504 0.00000 0.00000 -0.00000 -0.00000 2.06504 R21 2.94902 0.00000 0.00000 -0.00000 -0.00000 2.94902 R22 2.79112 -0.00000 0.00000 -0.00000 -0.00000 2.79111 R23 2.63834 0.00000 0.00000 0.00000 0.00000 2.63834 R24 2.63511 0.00000 0.00000 0.00000 0.00000 2.63511 R25 2.62339 0.00000 0.00000 0.00000 0.00000 2.62339 R26 2.04695 0.00000 0.00000 0.00000 0.00000 2.04695 R27 2.63846 0.00000 0.00000 0.00000 0.00000 2.63846 R28 2.60831 0.00000 0.00000 0.00000 0.00000 2.60831 R29 2.05822 0.00000 0.00000 0.00000 0.00000 2.05822 R30 2.58768 0.00000 0.00000 0.00000 0.00000 2.58768 R31 2.60790 -0.00000 0.00000 -0.00000 -0.00000 2.60790 R32 2.05035 -0.00000 0.00000 -0.00000 -0.00000 2.05035 R33 2.65145 -0.00000 0.00000 0.00000 0.00000 2.65146 R34 2.04394 -0.00000 0.00000 -0.00000 -0.00000 2.04393 R35 2.76897 -0.00000 0.00000 -0.00000 -0.00000 2.76897 R36 2.65091 -0.00000 0.00000 -0.00000 -0.00000 2.65091 R37 2.65207 -0.00000 0.00000 -0.00000 -0.00000 2.65207 R38 2.61657 -0.00000 0.00000 -0.00000 -0.00000 2.61657 R39 2.05043 -0.00000 0.00000 -0.00000 -0.00000 2.05043 R40 2.65208 -0.00000 0.00000 -0.00000 -0.00000 2.65208 R41 2.04911 0.00000 0.00000 -0.00000 -0.00000 2.04911 R42 2.65336 0.00000 0.00000 0.00000 0.00000 2.65336 R43 2.69216 0.00000 0.00000 0.00000 0.00000 2.69216 R44 2.61506 -0.00000 0.00000 -0.00000 -0.00000 2.61506 R45 2.04961 0.00000 0.00000 -0.00000 -0.00000 2.04961 R46 2.04923 -0.00000 0.00000 -0.00000 -0.00000 2.04923 A1 1.54884 -0.00000 0.00000 -0.00000 -0.00000 1.54884 A2 1.89617 -0.00000 0.00000 0.00000 0.00000 1.89617 A3 1.78269 0.00000 0.00000 -0.00000 -0.00000 1.78269 A4 1.77505 -0.00000 0.00000 -0.00000 -0.00000 1.77505 A5 1.91581 0.00000 0.00000 0.00000 0.00000 1.91581 A6 2.10585 -0.00000 0.00000 0.00000 0.00000 2.10585 A7 2.25380 0.00000 0.00000 0.00000 0.00000 2.25380 A8 1.95270 -0.00000 0.00000 -0.00000 -0.00000 1.95270 A9 2.02158 0.00000 0.00000 0.00000 0.00000 2.02158 A10 2.14702 -0.00000 0.00000 -0.00000 -0.00000 2.14702 A11 2.11453 -0.00000 0.00000 -0.00000 -0.00000 2.11453 A12 1.92952 -0.00000 0.00000 -0.00000 -0.00000 1.92952 A13 2.21873 0.00000 0.00000 0.00000 0.00000 2.21873 A14 2.13493 0.00000 0.00000 -0.00000 -0.00000 2.13493 A15 1.94369 0.00000 0.00000 0.00000 0.00000 1.94369 A16 1.88172 -0.00000 0.00000 -0.00000 -0.00000 1.88172 A17 1.91143 -0.00000 0.00000 -0.00000 -0.00000 1.91143 A18 1.92816 -0.00000 0.00000 -0.00000 -0.00000 1.92816 A19 1.88669 -0.00000 0.00000 0.00000 0.00000 1.88669 A20 1.91213 0.00000 0.00000 -0.00000 -0.00000 1.91213 A21 1.81920 0.00000 0.00000 0.00000 0.00000 1.81920 A22 1.94306 0.00000 0.00000 0.00000 0.00000 1.94306 A23 1.95898 -0.00000 0.00000 -0.00000 -0.00000 1.95898 A24 1.89903 -0.00000 0.00000 0.00000 0.00000 1.89904 A25 1.93109 0.00000 0.00000 -0.00000 -0.00000 1.93109 A26 1.91027 0.00000 0.00000 0.00000 0.00000 1.91027 A27 2.08985 -0.00000 0.00000 -0.00000 -0.00000 2.08985 A28 2.12190 0.00000 0.00000 0.00000 0.00000 2.12190 A29 2.06513 -0.00000 0.00000 -0.00000 -0.00000 2.06513 A30 2.07752 0.00000 0.00000 -0.00000 -0.00000 2.07752 A31 2.12488 -0.00000 0.00000 0.00000 0.00000 2.12488 A32 2.07944 -0.00000 0.00000 -0.00000 -0.00000 2.07944 A33 2.06659 -0.00000 0.00000 -0.00000 -0.00000 2.06659 A34 2.08696 0.00000 0.00000 0.00000 0.00000 2.08696 A35 2.12901 0.00000 0.00000 0.00000 0.00000 2.12901 A36 2.06293 0.00000 0.00000 0.00000 0.00000 2.06293 A37 2.07013 -0.00000 0.00000 -0.00000 -0.00000 2.07013 A38 2.14946 -0.00000 0.00000 -0.00000 -0.00000 2.14946 A39 2.09969 -0.00000 0.00000 -0.00000 -0.00000 2.09969 A40 2.05458 -0.00000 0.00000 -0.00000 -0.00000 2.05458 A41 2.09677 -0.00000 0.00000 -0.00000 -0.00000 2.09677 A42 2.13017 0.00000 0.00000 0.00000 0.00000 2.13017 A43 2.23315 -0.00000 0.00000 -0.00000 -0.00000 2.23315 A44 2.04278 0.00000 0.00000 0.00000 0.00000 2.04278 A45 2.00701 0.00000 0.00000 0.00000 0.00000 2.00701 A46 1.96749 0.00000 0.00000 0.00000 0.00000 1.96749 A47 2.18602 -0.00000 0.00000 -0.00000 -0.00000 2.18602 A48 2.12821 0.00000 0.00000 0.00000 0.00000 2.12821 A49 1.95267 0.00000 0.00000 0.00000 0.00000 1.95267 A50 2.09826 -0.00000 0.00000 -0.00000 -0.00000 2.09826 A51 2.23222 -0.00000 0.00000 -0.00000 -0.00000 2.23221 A52 2.00290 -0.00000 0.00000 -0.00000 -0.00000 2.00290 A53 2.09908 0.00000 0.00000 0.00000 0.00000 2.09908 A54 2.18119 -0.00000 0.00000 -0.00000 -0.00000 2.18119 A55 2.11977 -0.00000 0.00000 -0.00000 -0.00000 2.11977 A56 2.08573 0.00000 0.00000 0.00000 0.00000 2.08573 A57 2.07768 0.00000 0.00000 0.00000 0.00000 2.07768 A58 2.10706 0.00000 0.00000 -0.00000 -0.00000 2.10706 A59 2.10375 0.00000 0.00000 0.00000 0.00000 2.10375 A60 2.07237 -0.00000 0.00000 -0.00000 -0.00000 2.07237 A61 2.09045 -0.00000 0.00000 -0.00000 -0.00000 2.09045 A62 2.10074 0.00000 0.00000 -0.00000 -0.00000 2.10074 A63 2.09199 0.00000 0.00000 0.00000 0.00000 2.09199 A64 2.09355 -0.00000 0.00000 0.00000 0.00000 2.09355 A65 2.09395 0.00000 0.00000 -0.00000 -0.00000 2.09395 A66 2.09569 0.00000 0.00000 -0.00000 -0.00000 2.09569 A67 2.09027 -0.00000 0.00000 -0.00000 -0.00000 2.09027 A68 2.09115 0.00000 0.00000 0.00000 0.00000 2.09115 A69 2.10177 0.00000 0.00000 0.00000 0.00000 2.10177 A70 2.10736 0.00000 0.00000 0.00000 0.00000 2.10736 A71 2.07637 0.00000 0.00000 0.00000 0.00000 2.07637 A72 2.09945 -0.00000 0.00000 -0.00000 -0.00000 2.09945 A73 3.14162 0.00000 0.00000 0.00000 0.00000 3.14162 A74 3.14176 -0.00000 0.00000 -0.00000 -0.00000 3.14176 D1 -0.01463 -0.00000 0.00000 -0.00000 -0.00000 -0.01463 D2 3.06954 -0.00000 0.00000 -0.00000 -0.00000 3.06954 D3 0.00536 0.00000 0.00000 0.00000 0.00000 0.00537 D4 3.13754 0.00000 0.00000 0.00000 0.00000 3.13754 D5 -2.98226 -0.00000 0.00000 -0.00000 -0.00000 -2.98226 D6 -0.93788 -0.00000 0.00000 0.00000 0.00000 -0.93788 D7 1.21037 -0.00000 0.00000 0.00000 0.00000 1.21037 D8 0.00320 0.00000 0.00000 0.00001 0.00001 0.00320 D9 3.13438 -0.00000 0.00000 -0.00000 -0.00000 3.13437 D10 -0.01170 -0.00000 0.00000 0.00000 0.00000 -0.01170 D11 3.13377 -0.00000 0.00000 -0.00000 -0.00000 3.13377 D12 -0.01327 0.00000 0.00000 0.00001 0.00001 -0.01326 D13 -3.03326 0.00000 0.00000 0.00001 0.00001 -3.03325 D14 0.00625 -0.00000 0.00000 -0.00001 -0.00001 0.00624 D15 -3.12514 -0.00000 0.00000 -0.00000 -0.00000 -3.12514 D16 0.01662 -0.00000 0.00000 -0.00001 -0.00001 0.01661 D17 -3.12864 -0.00000 0.00000 -0.00000 -0.00000 -3.12864 D18 3.02327 -0.00000 0.00000 -0.00000 -0.00000 3.02327 D19 -0.12198 -0.00000 0.00000 0.00000 0.00000 -0.12198 D20 1.72661 0.00000 0.00000 0.00000 0.00000 1.72661 D21 -0.39134 0.00000 0.00000 0.00000 0.00000 -0.39134 D22 -2.47072 0.00000 0.00000 0.00000 0.00000 -2.47072 D23 -1.26728 -0.00000 0.00000 -0.00000 -0.00000 -1.26728 D24 2.89796 -0.00000 0.00000 -0.00000 -0.00000 2.89796 D25 0.81858 -0.00000 0.00000 -0.00000 -0.00000 0.81858 D26 0.02002 0.00000 0.00000 0.00000 0.00000 0.02002 D27 -3.06631 0.00000 0.00000 0.00000 0.00000 -3.06631 D28 -0.01623 0.00000 0.00000 0.00000 0.00000 -0.01622 D29 3.13137 -0.00000 0.00000 -0.00000 -0.00000 3.13137 D30 1.18761 0.00000 0.00000 0.00000 0.00000 1.18762 D31 -0.88702 0.00000 0.00000 0.00000 0.00000 -0.88702 D32 -2.98628 -0.00000 0.00000 0.00000 0.00000 -2.98628 D33 -3.00493 0.00000 0.00000 0.00000 0.00000 -3.00492 D34 1.20362 0.00000 0.00000 0.00000 0.00000 1.20363 D35 -0.89564 -0.00000 0.00000 0.00000 0.00000 -0.89563 D36 -0.91288 0.00000 0.00000 0.00000 0.00000 -0.91288 D37 -2.98751 0.00000 0.00000 0.00000 0.00000 -2.98751 D38 1.19641 -0.00000 0.00000 0.00000 0.00000 1.19641 D39 -0.08390 -0.00000 0.00000 -0.00000 -0.00000 -0.08391 D40 -3.10298 -0.00000 0.00000 -0.00000 -0.00000 -3.10298 D41 1.91132 -0.00000 0.00000 -0.00000 -0.00000 1.91132 D42 -1.10775 -0.00000 0.00000 -0.00000 -0.00000 -1.10775 D43 -2.25978 0.00000 0.00000 -0.00000 -0.00000 -2.25978 D44 1.00433 -0.00000 0.00000 -0.00000 -0.00000 1.00433 D45 0.20841 -0.00000 0.00000 -0.00000 -0.00000 0.20840 D46 -2.95869 -0.00000 0.00000 -0.00000 -0.00000 -2.95869 D47 -1.81566 -0.00000 0.00000 -0.00000 -0.00000 -1.81566 D48 1.30043 -0.00000 0.00000 -0.00000 -0.00000 1.30043 D49 2.37499 -0.00000 0.00000 -0.00000 -0.00000 2.37499 D50 -0.79210 -0.00000 0.00000 -0.00000 -0.00000 -0.79210 D51 -3.04063 -0.00000 0.00000 -0.00000 -0.00000 -3.04063 D52 0.04462 -0.00000 0.00000 0.00000 0.00000 0.04462 D53 -0.01759 0.00000 0.00000 -0.00000 -0.00000 -0.01759 D54 3.06766 0.00000 0.00000 0.00000 0.00000 3.06766 D55 -0.01071 -0.00000 0.00000 -0.00000 -0.00000 -0.01071 D56 3.06894 0.00000 0.00000 0.00000 0.00000 3.06894 D57 -3.03146 -0.00000 0.00000 -0.00000 -0.00000 -3.03146 D58 0.04819 0.00000 0.00000 0.00000 0.00000 0.04819 D59 -3.13975 -0.00000 0.00000 0.00000 0.00000 -3.13975 D60 -0.03630 -0.00000 0.00000 -0.00000 -0.00000 -0.03631 D61 0.05671 -0.00000 0.00000 -0.00000 -0.00000 0.05671 D62 -3.12304 -0.00000 0.00000 -0.00000 -0.00000 -3.12304 D63 -3.12008 0.00000 0.00000 -0.00000 -0.00000 -3.12008 D64 0.05955 -0.00000 0.00000 -0.00000 -0.00000 0.05955 D65 0.06010 0.00000 0.00000 0.00000 0.00000 0.06010 D66 -3.04346 -0.00000 0.00000 -0.00000 -0.00000 -3.04346 D67 -0.02939 0.00000 0.00000 0.00000 0.00000 -0.02939 D68 3.07232 0.00000 0.00000 0.00000 0.00000 3.07232 D69 3.05382 0.00000 0.00000 0.00000 0.00000 3.05382 D70 -0.02437 -0.00000 0.00000 -0.00000 -0.00000 -0.02437 D71 0.03405 -0.00000 0.00000 -0.00000 -0.00000 0.03405 D72 3.11323 0.00000 0.00000 0.00000 0.00000 3.11323 D73 -3.08248 -0.00000 0.00000 -0.00000 -0.00000 -3.08248 D74 -0.00331 -0.00000 0.00000 -0.00000 -0.00000 -0.00331 D75 0.00485 -0.00000 0.00000 -0.00000 -0.00000 0.00485 D76 3.14011 -0.00000 0.00000 -0.00000 -0.00000 3.14011 D77 -3.12643 -0.00000 0.00000 -0.00000 -0.00000 -3.12643 D78 0.00883 0.00000 0.00000 0.00000 0.00000 0.00883 D79 -3.08525 0.00000 0.00000 0.00000 0.00000 -3.08525 D80 0.05337 0.00000 0.00000 0.00000 0.00000 0.05337 D81 0.06300 -0.00000 0.00000 -0.00000 -0.00000 0.06300 D82 -3.08157 -0.00000 0.00000 -0.00000 -0.00000 -3.08157 D83 3.14027 0.00000 0.00000 0.00000 0.00000 3.14027 D84 0.00436 -0.00000 0.00000 0.00000 0.00000 0.00436 D85 0.00164 0.00000 0.00000 0.00000 0.00000 0.00164 D86 -3.13427 0.00000 0.00000 0.00000 0.00000 -3.13427 D87 -3.14043 0.00000 0.00000 0.00000 0.00000 -3.14043 D88 0.00154 0.00000 0.00000 0.00000 0.00000 0.00154 D89 -0.00174 -0.00000 0.00000 -0.00000 -0.00000 -0.00174 D90 3.14023 -0.00000 0.00000 0.00000 0.00000 3.14023 D91 -0.00064 -0.00000 0.00000 -0.00000 -0.00000 -0.00064 D92 -3.14017 -0.00000 0.00000 -0.00000 -0.00000 -3.14017 D93 3.13538 -0.00000 0.00000 -0.00000 -0.00000 3.13538 D94 -0.00415 -0.00000 0.00000 -0.00000 -0.00000 -0.00415 D95 -0.00030 0.00000 0.00000 -0.00000 -0.00000 -0.00030 D96 -3.14048 0.00000 0.00000 -0.00000 -0.00000 -3.14048 D97 3.13924 -0.00000 0.00000 -0.00000 -0.00000 3.13924 D98 -0.00094 -0.00000 0.00000 -0.00000 -0.00000 -0.00094 D99 0.00020 0.00000 0.00000 0.00000 0.00000 0.00020 D100 -3.14138 -0.00000 0.00000 -0.00000 -0.00000 -3.14138 D101 3.14039 0.00000 0.00000 0.00000 0.00000 3.14039 D102 -0.00120 -0.00000 0.00000 -0.00000 -0.00000 -0.00120 D103 0.00082 -0.00000 0.00000 -0.00000 -0.00000 0.00082 D104 -3.14114 -0.00000 0.00000 -0.00000 -0.00000 -3.14115 D105 -3.14078 0.00000 0.00000 0.00000 0.00000 -3.14078 D106 0.00044 0.00000 0.00000 -0.00000 -0.00000 0.00044 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000017 0.000006 NO RMS Displacement 0.000003 0.000004 YES Predicted change in Energy=-8.800645D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.175724 5.357357 7.775165 2 9 0 0.039446 7.367816 1.070415 3 9 0 2.829072 10.167614 4.825045 4 8 0 2.569174 5.935564 5.052242 5 1 0 1.619624 5.752494 5.047902 6 7 0 4.946169 6.168435 1.651975 7 7 0 4.798963 8.214939 2.636065 8 7 0 4.641366 7.222426 3.555128 9 7 0 1.772988 7.738332 8.786676 10 7 0 0.083087 9.097199 16.079742 11 6 0 4.981699 7.522436 1.521321 12 6 0 4.720384 6.019756 2.946537 13 6 0 4.279576 7.531774 4.917463 14 6 0 2.759973 7.335103 5.157082 15 6 0 1.972626 8.099978 4.047857 16 6 0 1.291085 7.382832 3.062747 17 6 0 0.697460 8.074085 2.015376 18 6 0 0.724759 9.467974 1.939632 19 6 0 1.427047 10.159982 2.905569 20 6 0 2.046136 9.487035 3.924869 21 6 0 2.370491 7.854600 6.483708 22 6 0 2.086489 7.135468 7.626819 23 6 0 1.806260 5.512968 9.415985 24 6 0 1.626284 6.854229 9.786508 25 6 0 1.295650 7.315248 11.137501 26 6 0 1.202323 6.420534 12.213896 27 6 0 0.890382 6.872896 13.484825 28 6 0 0.665297 8.241039 13.701873 29 6 0 0.757354 9.145091 12.631495 30 6 0 1.069898 8.681468 11.365652 31 6 0 0.345400 8.711310 15.008046 32 1 0 5.156792 8.018852 0.576665 33 1 0 4.611068 5.090774 3.486785 34 1 0 1.257292 6.300164 3.066543 35 1 0 0.163403 9.958210 1.145386 36 1 0 2.317583 8.932553 6.595267 37 1 0 1.725691 4.634345 10.041602 38 1 0 1.378776 5.360164 12.066261 39 1 0 0.821063 6.176287 14.312911 40 1 0 0.583158 10.201983 12.801797 41 1 0 1.143617 9.372193 10.532947 42 1 0 4.565171 8.563844 5.111657 43 1 0 4.819200 6.868647 5.598065 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.318422 0.000000 3 F 5.680550 5.451434 0.000000 4 O 2.811305 4.930093 4.246106 0.000000 5 H 2.811288 4.574563 4.583199 0.967047 0.000000 6 N 6.769541 5.084551 5.526655 4.155256 4.771922 7 N 6.438751 5.081523 3.533419 4.000678 4.689221 8 N 5.231308 5.231883 3.683915 2.862052 3.676955 9 N 2.618089 7.917268 4.765632 4.222544 4.236213 10 N 9.345135 15.108692 11.634192 11.738072 11.629681 11 C 7.188299 4.965187 4.748196 4.561342 5.183920 12 C 5.498156 5.219988 4.930576 3.011443 3.755247 13 C 4.161820 5.727596 3.010009 2.343401 3.202842 14 C 3.332745 4.909499 2.852743 1.416370 1.953706 15 C 4.632067 3.624694 2.369101 2.459542 2.575923 16 C 5.205000 2.352915 3.636773 2.772397 2.589745 17 C 6.537664 1.350832 4.101327 4.159224 3.928917 18 C 7.283949 2.373996 3.639126 5.056493 4.926146 19 C 6.880312 3.617930 2.376999 4.874255 4.904347 20 C 5.647639 4.082377 1.373497 3.762644 3.922998 21 C 2.818159 5.913922 2.882966 2.402347 2.654089 22 C 1.786519 6.872467 4.194672 2.881180 2.963340 23 C 1.689085 8.729870 6.617296 4.450043 4.378624 24 C 2.566712 8.874238 6.086159 4.913884 4.865002 25 C 3.989131 10.145296 7.094679 6.368341 6.295265 26 C 4.666925 11.243967 8.442869 7.307035 7.209153 27 C 6.045592 12.453378 9.466017 8.649011 8.542176 28 C 6.761870 12.677064 9.337649 9.151835 9.055099 29 C 6.320020 11.718902 8.141144 8.427861 8.352491 30 C 5.016389 10.429737 6.934180 7.046060 6.985345 31 C 8.180077 14.005575 10.582200 10.572037 10.468175 32 H 8.233391 5.182167 5.299452 5.573746 6.135136 33 H 4.938843 5.650087 5.544434 2.708072 3.438560 34 H 4.889123 2.570516 4.529900 2.407689 2.087345 35 H 8.316926 2.594442 4.548575 6.101880 5.919312 36 H 3.767534 6.177564 2.218261 3.380261 3.604755 37 H 2.421159 9.528771 7.684203 5.224782 5.118451 38 H 4.364474 11.257579 8.811931 7.137548 7.033440 39 H 6.726654 13.318948 10.487249 9.427292 9.309011 40 H 7.160565 12.081119 8.286970 9.066542 8.999727 41 H 4.978907 9.735308 6.004464 6.624255 6.588969 42 H 4.804716 6.184198 2.380811 3.300817 4.072346 43 H 3.743224 6.602638 3.929548 2.496233 3.433040 6 7 8 9 10 6 N 0.000000 7 N 2.275583 0.000000 8 N 2.196769 1.361836 0.000000 9 N 7.964774 6.871223 5.988559 0.000000 10 N 15.504441 14.274114 13.459518 7.608620 0.000000 11 C 1.360754 1.324993 2.083796 7.945302 15.440981 12 C 1.322488 2.218422 1.350201 6.763717 14.263810 13 C 3.600896 2.437469 1.443102 4.614809 12.027367 14 C 4.292592 3.359631 2.473578 3.782947 11.383111 15 C 4.279377 3.161417 2.852201 4.756790 12.220109 16 C 4.101790 3.630381 3.390067 5.755169 13.184858 17 C 4.670663 4.150593 4.318629 6.864401 14.114908 18 C 5.365632 4.319057 4.795010 7.139499 14.159517 19 C 5.467007 3.902005 4.402614 6.369575 13.285126 20 C 4.958765 3.295043 3.464157 5.173948 12.318542 21 C 5.729130 4.564174 3.759401 2.382055 9.942843 22 C 6.694153 5.781903 4.807663 1.344246 8.905837 23 C 8.400508 7.888234 6.731249 2.312872 7.760264 24 C 8.812638 7.940168 6.932271 1.342692 6.856907 25 C 10.228229 9.238889 8.288233 2.435822 5.391791 26 C 11.208663 10.387039 9.351166 3.715924 4.833424 27 C 12.528449 11.609208 10.620308 4.858043 3.511814 28 C 12.954598 11.812705 10.945462 5.063483 2.593499 29 C 12.122563 10.821664 10.057963 4.218189 3.513878 30 C 10.756223 9.504171 8.711398 2.834600 4.834178 31 C 14.353325 13.158516 12.322395 6.456790 1.168867 32 H 2.150510 2.099433 3.125892 8.884430 16.347804 33 H 2.154107 3.243368 2.132962 6.569102 13.969131 34 H 3.952996 4.049088 3.541361 5.920658 13.362092 35 H 6.123225 5.171995 5.774385 8.118370 14.959371 36 H 6.243873 4.727314 4.191294 2.554412 9.745530 37 H 9.116510 8.781095 7.567936 3.348404 7.685984 38 H 11.037978 10.429574 9.303326 4.070228 5.634915 39 H 13.316001 12.503141 11.463813 5.821119 3.492567 40 H 12.634235 11.183178 10.528423 4.858649 3.495075 41 H 10.178170 8.778470 8.096030 2.472867 5.653962 42 H 4.225228 2.510966 2.056208 4.688659 11.860541 43 H 4.009744 3.253668 2.080955 4.494774 11.715919 11 12 13 14 15 11 C 0.000000 12 C 2.087480 0.000000 13 C 3.467974 2.522907 0.000000 14 C 4.264964 3.234170 1.550900 0.000000 15 C 3.971330 3.618067 2.530038 1.560554 0.000000 16 C 4.002014 3.692096 3.520403 2.558544 1.396151 17 C 4.347771 4.612076 4.641957 3.830192 2.399520 18 C 4.699111 5.372996 5.025243 4.363853 2.805921 19 C 4.637708 5.290484 4.369452 3.850447 2.417870 20 C 4.272496 4.486732 3.129944 2.580451 1.394438 21 C 5.617298 4.626039 2.490371 1.476994 2.480298 22 C 6.768241 5.485185 3.508176 2.567691 3.708398 23 C 8.743403 7.113559 5.516301 4.729482 5.961300 24 C 8.945313 7.553477 5.586289 4.790415 5.882513 25 C 10.300524 8.972123 6.902142 6.157114 7.164995 26 C 11.394255 9.920753 7.996392 7.284322 8.372461 27 C 12.660419 11.245101 9.236907 8.547533 9.577753 28 C 12.942704 11.707053 9.525331 8.844312 9.743154 29 C 11.996419 10.921161 8.632215 7.946911 8.732010 30 C 10.656284 9.554698 7.294036 6.573842 7.396159 31 C 14.310851 13.109728 10.894444 10.235507 11.097177 32 H 1.081416 3.130994 4.455253 5.214640 4.711121 33 H 3.148555 1.080197 2.848720 3.354617 4.041223 34 H 4.213416 3.476498 3.751929 2.774797 2.171177 35 H 5.412051 6.286624 6.087613 5.451291 3.892384 36 H 5.901768 5.250816 2.937111 2.194523 2.702124 37 H 9.567541 7.824800 6.416714 5.676475 6.927956 38 H 11.351310 9.735028 8.014726 7.317434 8.494353 39 H 13.518424 12.017640 10.103124 9.430347 10.507047 40 H 12.400656 11.477535 9.108031 8.449804 9.109364 41 H 9.968043 9.032481 6.689921 5.971789 6.660494 42 H 3.761455 3.344282 1.088322 2.184173 2.840446 43 H 4.132032 2.785854 1.092772 2.156957 3.467319 16 17 18 19 20 16 C 0.000000 17 C 1.388239 0.000000 18 C 2.435145 1.396212 0.000000 19 C 2.784915 2.382374 1.380260 0.000000 20 C 2.396045 2.731578 2.384861 1.369343 0.000000 21 C 3.618102 4.776317 5.095099 4.359811 3.052493 22 C 4.639462 5.856509 6.295950 5.645595 4.385879 23 C 6.642698 7.909347 8.526873 8.007750 6.782559 24 C 6.752832 7.920938 8.319727 7.636427 6.439468 25 C 8.075038 9.173158 9.463663 8.710596 7.569805 26 C 9.202034 10.344029 10.727323 10.033889 8.878256 27 C 10.442237 11.533792 11.834413 11.091150 9.978089 28 C 10.692013 11.687735 11.826209 10.991942 9.952338 29 C 9.744299 10.670175 10.696786 9.801639 8.808134 30 C 8.406760 9.377382 9.465070 8.595729 7.547663 31 C 12.056092 13.013051 13.095797 12.236771 11.239709 32 H 4.639915 4.685998 4.858040 4.890728 4.800231 33 H 4.056553 5.136294 6.054499 6.014371 5.108611 34 H 1.083201 2.136623 3.404194 3.866901 3.393397 35 H 3.403015 2.142901 1.089165 2.176179 3.390017 36 H 3.991746 4.933272 4.949616 3.989174 2.740832 37 H 7.513154 8.792575 9.487241 9.030217 7.814455 38 H 9.228333 10.433113 10.947623 10.342091 9.151978 39 H 11.324437 12.443725 12.804004 12.098120 10.971476 40 H 10.163556 10.994903 10.887857 9.932232 9.025037 41 H 7.731959 8.627465 8.604049 7.673189 6.670414 42 H 4.038869 4.978555 5.062406 4.154793 2.933647 43 H 4.374908 5.592627 6.074955 5.439588 4.164784 21 22 23 24 25 21 C 0.000000 22 C 1.380040 0.000000 23 C 3.794712 2.431491 0.000000 24 C 3.530307 2.226015 1.403090 0.000000 25 C 4.806658 3.603142 2.544121 1.465278 0.000000 26 C 6.021313 4.725903 3.002786 2.502009 1.402801 27 C 7.222888 5.984635 4.386764 3.770869 2.422778 28 C 7.426906 6.336274 5.207015 4.263429 2.798293 29 C 6.485589 5.554455 4.963066 3.754602 2.422831 30 C 5.119436 4.171624 3.792469 2.478318 1.403415 31 C 8.803367 7.745785 6.605653 5.688047 4.222924 32 H 6.533270 7.740271 9.779524 9.931869 11.266531 33 H 4.651932 5.262523 6.572717 7.190634 8.629816 34 H 3.915674 4.709715 6.421562 6.752856 8.134631 35 H 6.147690 7.326329 9.532154 9.297511 10.397576 36 H 1.085001 2.084951 4.462226 3.870574 4.928682 37 H 4.841943 3.495278 1.081604 2.236704 2.927998 38 H 6.194401 4.833343 2.688876 2.736926 2.166070 39 H 8.155604 6.872057 5.038898 4.647184 3.406714 40 H 6.973020 6.200316 5.911561 4.624666 3.407457 41 H 4.494957 3.786493 4.071894 2.670258 2.149331 42 H 2.683687 3.809221 5.953711 5.780491 6.968468 43 H 2.784357 3.413904 5.048979 5.266685 6.580289 26 27 28 29 30 26 C 0.000000 27 C 1.384630 0.000000 28 C 2.411786 1.403421 0.000000 29 C 2.792060 2.430790 1.404099 0.000000 30 C 2.418446 2.791784 2.411558 1.383832 0.000000 31 C 3.713387 2.448871 1.424632 2.450687 3.713869 32 H 12.394256 13.643169 13.874220 12.881863 11.556123 33 H 9.463100 10.815742 11.394793 10.719809 9.354651 34 H 9.148310 10.440462 10.827174 9.991589 8.636025 35 H 11.666466 12.740072 12.683294 11.530162 10.339518 36 H 6.254841 7.331105 7.328854 6.238232 4.937239 37 H 2.860638 4.191019 5.246929 5.290752 4.308408 38 H 1.085042 2.130543 3.388764 3.877026 3.408419 39 H 2.147296 1.084341 2.158896 3.412480 3.876105 40 H 3.876642 3.412292 2.159209 1.084604 2.147415 41 H 3.397253 3.876107 3.398587 2.145852 1.084404 42 H 8.145203 9.299104 9.439546 8.448981 7.165418 43 H 7.553266 8.811164 9.209238 8.435042 7.113975 31 32 33 34 35 31 C 0.000000 32 H 15.228058 0.000000 33 H 12.807953 4.164163 0.000000 34 H 12.216573 4.935532 3.589853 0.000000 35 H 13.919814 5.386881 6.996842 4.274194 0.000000 36 H 8.643686 6.717107 5.448118 4.528309 5.949258 37 H 6.572094 10.621316 7.176305 7.186501 10.484605 38 H 4.577351 12.383571 9.172114 9.049490 11.911535 39 H 2.671294 14.521641 11.521609 11.255507 13.715655 40 H 2.673233 13.233972 11.363008 10.509700 11.666513 41 H 4.593521 10.819642 8.944392 8.074495 9.456772 42 H 10.759495 4.605777 3.834649 4.499867 6.086963 43 H 10.581022 5.162499 2.767969 4.406695 7.144802 36 37 38 39 40 36 H 0.000000 37 H 5.540952 0.000000 38 H 6.601143 2.178625 0.000000 39 H 8.330583 4.630337 2.454494 0.000000 40 H 6.568158 6.318437 4.961575 4.306541 0.000000 41 H 4.132409 4.798691 4.301480 4.960443 2.479989 42 H 2.718215 6.914331 8.293563 10.216744 8.813522 43 H 3.392964 5.857211 7.479946 9.613168 8.997162 41 42 43 41 H 0.000000 42 H 6.461489 0.000000 43 H 6.643095 1.781802 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): 0.3450179 0.0570255 0.0542938 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2809.4503217972 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-17377.chk" B after Tr= -0.000002 0.000001 -0.000000 Rot= 1.000000 -0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37002432. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 2353. Iteration 1 A*A^-1 deviation from orthogonality is 3.06D-15 for 2424 2019. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 2353. Iteration 1 A^-1*A deviation from orthogonality is 2.18D-15 for 1100 491. Error on total polarization charges = 0.00971 SCF Done: E(RM06L) = -1754.61736568 A.U. after 4 cycles NFock= 4 Conv=0.78D-08 -V/T= 2.0065 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000001282 0.000000157 0.000000315 2 9 0.000002036 0.000000091 -0.000000675 3 9 0.000002053 -0.000000911 -0.000000413 4 8 -0.000000151 -0.000000589 0.000000369 5 1 -0.000000358 -0.000000054 0.000000135 6 7 0.000000906 -0.000002479 0.000001210 7 7 0.000001079 -0.000002290 0.000000736 8 7 0.000001522 -0.000001975 0.000001044 9 7 -0.000000531 0.000000745 -0.000000279 10 7 -0.000002518 0.000002868 -0.000001045 11 6 0.000002597 -0.000002545 0.000001133 12 6 0.000000332 -0.000002051 0.000001250 13 6 0.000000722 -0.000001529 0.000000769 14 6 0.000000582 -0.000000607 0.000000235 15 6 0.000001192 -0.000000267 -0.000000368 16 6 0.000001315 -0.000000235 -0.000000227 17 6 0.000002050 -0.000000069 -0.000000601 18 6 0.000002961 0.000000122 -0.000000735 19 6 0.000002729 -0.000001237 -0.000000822 20 6 0.000002147 -0.000000173 -0.000000292 21 6 0.000000326 -0.000000140 -0.000000118 22 6 -0.000000668 0.000000165 0.000000036 23 6 -0.000002230 0.000000595 0.000000421 24 6 -0.000001346 0.000000734 0.000000091 25 6 -0.000001690 0.000001317 -0.000000233 26 6 -0.000002565 0.000001529 -0.000000060 27 6 -0.000002771 0.000001964 -0.000000321 28 6 -0.000002117 0.000002117 -0.000000668 29 6 -0.000001247 0.000001818 -0.000000777 30 6 -0.000001042 0.000001450 -0.000000605 31 6 -0.000002333 0.000002523 -0.000000873 32 1 0.000002543 -0.000002814 0.000000987 33 1 -0.000000090 -0.000002001 0.000001375 34 1 0.000000703 -0.000000243 -0.000000098 35 1 0.000003379 -0.000000058 -0.000001137 36 1 0.000000842 -0.000000110 -0.000000178 37 1 -0.000002741 0.000000732 0.000000490 38 1 -0.000003056 0.000001357 0.000000120 39 1 -0.000003443 0.000002127 -0.000000208 40 1 -0.000000737 0.000001983 -0.000001072 41 1 -0.000000352 0.000001255 -0.000000739 42 1 0.000001170 -0.000001593 0.000000693 43 1 0.000000079 -0.000001679 0.000001136 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003443 RMS 0.000001420 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000495 RMS 0.000000087 Search for a local minimum. Step number 34 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 34 DE= -3.64D-11 DEPred=-8.80D-12 R= 4.13D+00 Trust test= 4.13D+00 RLast= 2.58D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 0 0 0 0 0 0 ITU= 0 0 0 0 0 1 1 1 0 1 0 -1 1 0 Eigenvalues --- 0.00244 0.00565 0.00679 0.00955 0.01143 Eigenvalues --- 0.01246 0.01522 0.01582 0.01678 0.01800 Eigenvalues --- 0.01805 0.01829 0.01978 0.02040 0.02046 Eigenvalues --- 0.02061 0.02120 0.02127 0.02138 0.02170 Eigenvalues --- 0.02172 0.02191 0.02206 0.02212 0.02247 Eigenvalues --- 0.02274 0.02288 0.02384 0.02438 0.02455 Eigenvalues --- 0.02466 0.02938 0.03621 0.04614 0.05310 Eigenvalues --- 0.05524 0.05860 0.06583 0.07099 0.07530 Eigenvalues --- 0.08498 0.08559 0.09198 0.12661 0.13466 Eigenvalues --- 0.15206 0.15384 0.15866 0.15982 0.15998 Eigenvalues --- 0.16003 0.16005 0.16034 0.16052 0.16161 Eigenvalues --- 0.16421 0.17505 0.20337 0.21454 0.22120 Eigenvalues --- 0.22924 0.23157 0.23346 0.23628 0.23933 Eigenvalues --- 0.24041 0.24194 0.24635 0.24945 0.24971 Eigenvalues --- 0.25047 0.25134 0.25891 0.26092 0.26270 Eigenvalues --- 0.26759 0.30706 0.32187 0.33816 0.34081 Eigenvalues --- 0.34274 0.34651 0.34857 0.35030 0.35108 Eigenvalues --- 0.35146 0.35185 0.35284 0.35483 0.35670 Eigenvalues --- 0.35846 0.36333 0.36860 0.37833 0.39650 Eigenvalues --- 0.40463 0.41381 0.41624 0.41831 0.42318 Eigenvalues --- 0.43304 0.43879 0.44410 0.45066 0.45406 Eigenvalues --- 0.45843 0.46522 0.46673 0.46883 0.48899 Eigenvalues --- 0.49032 0.50912 0.51189 0.51550 0.52261 Eigenvalues --- 0.53103 0.54119 0.54611 0.55132 0.56116 Eigenvalues --- 0.59038 0.65788 1.22449 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 34 33 32 31 30 29 28 27 26 25 RFO step: Lambda=-9.64194935D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.44049429D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000325 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 3.37603 0.00000 0.00000 0.00000 0.00000 3.37603 R2 3.19191 0.00000 0.00000 0.00000 0.00000 3.19191 R3 2.55270 -0.00000 0.00000 -0.00000 -0.00000 2.55270 R4 2.59553 -0.00000 0.00000 -0.00000 -0.00000 2.59553 R5 1.82745 0.00000 0.00000 0.00000 0.00000 1.82745 R6 2.67655 0.00000 0.00000 0.00000 0.00000 2.67655 R7 2.57145 -0.00000 0.00000 -0.00000 -0.00000 2.57145 R8 2.49914 0.00000 0.00000 -0.00000 -0.00000 2.49914 R9 2.57350 -0.00000 0.00000 -0.00000 -0.00000 2.57350 R10 2.50387 0.00000 0.00000 -0.00000 -0.00000 2.50387 R11 2.55151 -0.00000 0.00000 0.00000 0.00000 2.55151 R12 2.72707 -0.00000 0.00000 -0.00000 -0.00000 2.72707 R13 2.54026 0.00000 0.00000 -0.00000 -0.00000 2.54026 R14 2.53732 0.00000 0.00000 0.00000 0.00000 2.53732 R15 2.20884 -0.00000 0.00000 0.00000 0.00000 2.20884 R16 2.04358 0.00000 0.00000 0.00000 0.00000 2.04358 R17 2.04128 0.00000 0.00000 0.00000 0.00000 2.04128 R18 2.93078 -0.00000 0.00000 -0.00000 -0.00000 2.93078 R19 2.05663 0.00000 0.00000 0.00000 0.00000 2.05663 R20 2.06504 0.00000 0.00000 0.00000 0.00000 2.06504 R21 2.94902 -0.00000 0.00000 0.00000 0.00000 2.94902 R22 2.79111 0.00000 0.00000 0.00000 0.00000 2.79112 R23 2.63834 -0.00000 0.00000 -0.00000 -0.00000 2.63834 R24 2.63511 -0.00000 0.00000 -0.00000 -0.00000 2.63511 R25 2.62339 -0.00000 0.00000 -0.00000 -0.00000 2.62339 R26 2.04695 -0.00000 0.00000 -0.00000 -0.00000 2.04695 R27 2.63846 -0.00000 0.00000 -0.00000 -0.00000 2.63846 R28 2.60831 -0.00000 0.00000 -0.00000 -0.00000 2.60831 R29 2.05822 -0.00000 0.00000 -0.00000 -0.00000 2.05822 R30 2.58768 -0.00000 0.00000 -0.00000 -0.00000 2.58768 R31 2.60790 0.00000 0.00000 0.00000 0.00000 2.60790 R32 2.05035 0.00000 0.00000 0.00000 0.00000 2.05035 R33 2.65146 0.00000 0.00000 -0.00000 -0.00000 2.65145 R34 2.04393 0.00000 0.00000 0.00000 0.00000 2.04394 R35 2.76897 0.00000 0.00000 0.00000 0.00000 2.76897 R36 2.65091 0.00000 0.00000 0.00000 0.00000 2.65091 R37 2.65207 0.00000 0.00000 0.00000 0.00000 2.65207 R38 2.61657 0.00000 0.00000 -0.00000 -0.00000 2.61657 R39 2.05043 0.00000 0.00000 0.00000 0.00000 2.05043 R40 2.65208 0.00000 0.00000 0.00000 0.00000 2.65208 R41 2.04911 0.00000 0.00000 0.00000 0.00000 2.04911 R42 2.65336 -0.00000 0.00000 -0.00000 -0.00000 2.65336 R43 2.69216 -0.00000 0.00000 -0.00000 -0.00000 2.69216 R44 2.61506 0.00000 0.00000 0.00000 0.00000 2.61506 R45 2.04961 0.00000 0.00000 0.00000 0.00000 2.04961 R46 2.04923 0.00000 0.00000 0.00000 0.00000 2.04923 A1 1.54884 0.00000 0.00000 0.00000 0.00000 1.54884 A2 1.89617 -0.00000 0.00000 -0.00000 -0.00000 1.89617 A3 1.78269 -0.00000 0.00000 0.00000 0.00000 1.78269 A4 1.77505 0.00000 0.00000 0.00000 0.00000 1.77505 A5 1.91581 -0.00000 0.00000 -0.00000 -0.00000 1.91581 A6 2.10585 0.00000 0.00000 -0.00000 -0.00000 2.10585 A7 2.25380 -0.00000 0.00000 -0.00000 -0.00000 2.25380 A8 1.95270 0.00000 0.00000 0.00000 0.00000 1.95270 A9 2.02158 -0.00000 0.00000 -0.00000 -0.00000 2.02158 A10 2.14702 0.00000 0.00000 0.00000 0.00000 2.14702 A11 2.11453 0.00000 0.00000 0.00000 0.00000 2.11453 A12 1.92952 0.00000 0.00000 0.00000 0.00000 1.92952 A13 2.21873 -0.00000 0.00000 -0.00000 -0.00000 2.21873 A14 2.13493 0.00000 0.00000 0.00000 0.00000 2.13493 A15 1.94369 -0.00000 0.00000 -0.00000 -0.00000 1.94369 A16 1.88172 0.00000 0.00000 0.00000 0.00000 1.88172 A17 1.91143 0.00000 0.00000 0.00000 0.00000 1.91143 A18 1.92816 0.00000 0.00000 -0.00000 -0.00000 1.92816 A19 1.88669 0.00000 0.00000 -0.00000 -0.00000 1.88669 A20 1.91213 -0.00000 0.00000 0.00000 0.00000 1.91213 A21 1.81920 -0.00000 0.00000 -0.00000 -0.00000 1.81920 A22 1.94306 -0.00000 0.00000 -0.00000 -0.00000 1.94306 A23 1.95898 0.00000 0.00000 0.00000 0.00000 1.95898 A24 1.89904 0.00000 0.00000 -0.00000 -0.00000 1.89903 A25 1.93109 -0.00000 0.00000 0.00000 0.00000 1.93109 A26 1.91027 -0.00000 0.00000 -0.00000 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0.00000 -0.00000 -0.00000 2.00701 A46 1.96749 -0.00000 0.00000 -0.00000 -0.00000 1.96749 A47 2.18602 0.00000 0.00000 0.00000 0.00000 2.18602 A48 2.12821 -0.00000 0.00000 0.00000 0.00000 2.12821 A49 1.95267 -0.00000 0.00000 -0.00000 -0.00000 1.95267 A50 2.09826 0.00000 0.00000 0.00000 0.00000 2.09826 A51 2.23221 0.00000 0.00000 0.00000 0.00000 2.23222 A52 2.00290 -0.00000 0.00000 0.00000 0.00000 2.00290 A53 2.09908 -0.00000 0.00000 -0.00000 -0.00000 2.09908 A54 2.18119 0.00000 0.00000 0.00000 0.00000 2.18119 A55 2.11977 0.00000 0.00000 0.00000 0.00000 2.11977 A56 2.08573 -0.00000 0.00000 -0.00000 -0.00000 2.08573 A57 2.07768 -0.00000 0.00000 -0.00000 -0.00000 2.07768 A58 2.10706 -0.00000 0.00000 0.00000 0.00000 2.10706 A59 2.10375 -0.00000 0.00000 -0.00000 -0.00000 2.10375 A60 2.07237 0.00000 0.00000 0.00000 0.00000 2.07237 A61 2.09045 0.00000 0.00000 0.00000 0.00000 2.09045 A62 2.10074 -0.00000 0.00000 0.00000 0.00000 2.10074 A63 2.09199 -0.00000 0.00000 -0.00000 -0.00000 2.09199 A64 2.09355 0.00000 0.00000 -0.00000 -0.00000 2.09355 A65 2.09395 -0.00000 0.00000 0.00000 0.00000 2.09395 A66 2.09569 -0.00000 0.00000 0.00000 0.00000 2.09569 A67 2.09027 0.00000 0.00000 0.00000 0.00000 2.09027 A68 2.09115 -0.00000 0.00000 -0.00000 -0.00000 2.09115 A69 2.10177 -0.00000 0.00000 -0.00000 -0.00000 2.10177 A70 2.10736 -0.00000 0.00000 -0.00000 -0.00000 2.10736 A71 2.07637 -0.00000 0.00000 -0.00000 -0.00000 2.07637 A72 2.09945 0.00000 0.00000 0.00000 0.00000 2.09945 A73 3.14162 0.00000 0.00000 -0.00000 -0.00000 3.14162 A74 3.14176 -0.00000 0.00000 0.00000 0.00000 3.14176 D1 -0.01463 0.00000 0.00000 0.00000 0.00000 -0.01463 D2 3.06954 0.00000 0.00000 0.00000 0.00000 3.06954 D3 0.00537 -0.00000 0.00000 -0.00000 -0.00000 0.00536 D4 3.13754 -0.00000 0.00000 -0.00000 -0.00000 3.13754 D5 -2.98226 0.00000 0.00000 -0.00000 -0.00000 -2.98226 D6 -0.93788 0.00000 0.00000 -0.00000 -0.00000 -0.93788 D7 1.21037 0.00000 0.00000 -0.00000 -0.00000 1.21037 D8 0.00320 -0.00000 0.00000 -0.00001 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-3.06631 -0.00000 0.00000 -0.00000 -0.00000 -3.06631 D28 -0.01622 -0.00000 0.00000 -0.00000 -0.00000 -0.01623 D29 3.13137 0.00000 0.00000 0.00000 0.00000 3.13137 D30 1.18762 -0.00000 0.00000 -0.00000 -0.00000 1.18761 D31 -0.88702 -0.00000 0.00000 -0.00000 -0.00000 -0.88702 D32 -2.98628 0.00000 0.00000 -0.00000 -0.00000 -2.98628 D33 -3.00492 -0.00000 0.00000 -0.00000 -0.00000 -3.00493 D34 1.20363 -0.00000 0.00000 -0.00000 -0.00000 1.20362 D35 -0.89563 0.00000 0.00000 -0.00000 -0.00000 -0.89564 D36 -0.91288 -0.00000 0.00000 -0.00000 -0.00000 -0.91288 D37 -2.98751 -0.00000 0.00000 -0.00000 -0.00000 -2.98751 D38 1.19641 0.00000 0.00000 -0.00000 -0.00000 1.19641 D39 -0.08391 0.00000 0.00000 0.00000 0.00000 -0.08390 D40 -3.10298 0.00000 0.00000 0.00000 0.00000 -3.10298 D41 1.91132 0.00000 0.00000 0.00000 0.00000 1.91132 D42 -1.10775 0.00000 0.00000 0.00000 0.00000 -1.10775 D43 -2.25978 -0.00000 0.00000 0.00000 0.00000 -2.25978 D44 1.00433 -0.00000 0.00000 0.00000 0.00000 1.00433 D45 0.20840 0.00000 0.00000 0.00000 0.00000 0.20841 D46 -2.95869 0.00000 0.00000 0.00000 0.00000 -2.95869 D47 -1.81566 0.00000 0.00000 0.00000 0.00000 -1.81566 D48 1.30043 0.00000 0.00000 0.00000 0.00000 1.30043 D49 2.37499 0.00000 0.00000 0.00000 0.00000 2.37499 D50 -0.79210 0.00000 0.00000 0.00000 0.00000 -0.79210 D51 -3.04063 0.00000 0.00000 0.00000 0.00000 -3.04063 D52 0.04462 0.00000 0.00000 -0.00000 -0.00000 0.04462 D53 -0.01759 -0.00000 0.00000 0.00000 0.00000 -0.01759 D54 3.06766 -0.00000 0.00000 -0.00000 -0.00000 3.06766 D55 -0.01071 0.00000 0.00000 0.00000 0.00000 -0.01071 D56 3.06894 -0.00000 0.00000 -0.00000 -0.00000 3.06894 D57 -3.03146 0.00000 0.00000 0.00000 0.00000 -3.03146 D58 0.04819 -0.00000 0.00000 -0.00000 -0.00000 0.04819 D59 -3.13975 0.00000 0.00000 -0.00000 -0.00000 -3.13975 D60 -0.03631 0.00000 0.00000 0.00000 0.00000 -0.03630 D61 0.05671 0.00000 0.00000 0.00000 0.00000 0.05671 D62 -3.12304 0.00000 0.00000 0.00000 0.00000 -3.12304 D63 -3.12008 -0.00000 0.00000 0.00000 0.00000 -3.12008 D64 0.05955 0.00000 0.00000 0.00000 0.00000 0.05955 D65 0.06010 -0.00000 0.00000 -0.00000 -0.00000 0.06010 D66 -3.04346 -0.00000 0.00000 0.00000 0.00000 -3.04346 D67 -0.02939 -0.00000 0.00000 -0.00000 -0.00000 -0.02939 D68 3.07232 -0.00000 0.00000 -0.00000 -0.00000 3.07232 D69 3.05382 -0.00000 0.00000 -0.00000 -0.00000 3.05382 D70 -0.02437 0.00000 0.00000 0.00000 0.00000 -0.02437 D71 0.03405 0.00000 0.00000 0.00000 0.00000 0.03405 D72 3.11323 -0.00000 0.00000 -0.00000 -0.00000 3.11323 D73 -3.08248 0.00000 0.00000 0.00000 0.00000 -3.08248 D74 -0.00331 0.00000 0.00000 -0.00000 -0.00000 -0.00331 D75 0.00485 0.00000 0.00000 0.00000 0.00000 0.00485 D76 3.14011 0.00000 0.00000 0.00000 0.00000 3.14011 D77 -3.12643 0.00000 0.00000 0.00000 0.00000 -3.12643 D78 0.00883 -0.00000 0.00000 -0.00000 -0.00000 0.00883 D79 -3.08525 -0.00000 0.00000 -0.00000 -0.00000 -3.08525 D80 0.05337 -0.00000 0.00000 -0.00000 -0.00000 0.05337 D81 0.06300 0.00000 0.00000 -0.00000 -0.00000 0.06300 D82 -3.08157 0.00000 0.00000 0.00000 0.00000 -3.08157 D83 3.14027 -0.00000 0.00000 -0.00000 -0.00000 3.14027 D84 0.00436 0.00000 0.00000 -0.00000 -0.00000 0.00436 D85 0.00164 -0.00000 0.00000 -0.00000 -0.00000 0.00164 D86 -3.13427 -0.00000 0.00000 -0.00000 -0.00000 -3.13427 D87 -3.14043 -0.00000 0.00000 -0.00000 -0.00000 -3.14043 D88 0.00154 -0.00000 0.00000 -0.00000 -0.00000 0.00154 D89 -0.00174 0.00000 0.00000 0.00000 0.00000 -0.00174 D90 3.14023 0.00000 0.00000 -0.00000 -0.00000 3.14023 D91 -0.00064 0.00000 0.00000 0.00000 0.00000 -0.00064 D92 -3.14017 0.00000 0.00000 0.00000 0.00000 -3.14017 D93 3.13538 0.00000 0.00000 0.00000 0.00000 3.13538 D94 -0.00415 0.00000 0.00000 0.00000 0.00000 -0.00415 D95 -0.00030 0.00000 0.00000 0.00000 0.00000 -0.00030 D96 -3.14048 0.00000 0.00000 0.00000 0.00000 -3.14048 D97 3.13924 0.00000 0.00000 0.00000 0.00000 3.13924 D98 -0.00094 0.00000 0.00000 0.00000 0.00000 -0.00094 D99 0.00020 -0.00000 0.00000 -0.00000 -0.00000 0.00020 D100 -3.14138 0.00000 0.00000 0.00000 0.00000 -3.14138 D101 3.14039 -0.00000 0.00000 -0.00000 -0.00000 3.14039 D102 -0.00120 0.00000 0.00000 0.00000 0.00000 -0.00120 D103 0.00082 0.00000 0.00000 -0.00000 -0.00000 0.00082 D104 -3.14115 0.00000 0.00000 0.00000 0.00000 -3.14114 D105 -3.14078 -0.00000 0.00000 -0.00000 -0.00000 -3.14078 D106 0.00044 0.00000 0.00000 0.00000 0.00000 0.00044 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000016 0.000006 NO RMS Displacement 0.000003 0.000004 YES Predicted change in Energy=-1.038537D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.175731 5.357356 7.775166 2 9 0 0.039443 7.367819 1.070416 3 9 0 2.829073 10.167615 4.825045 4 8 0 2.569175 5.935565 5.052239 5 1 0 1.619625 5.752495 5.047901 6 7 0 4.946173 6.168429 1.651977 7 7 0 4.798958 8.214936 2.636060 8 7 0 4.641366 7.222425 3.555128 9 7 0 1.772990 7.738331 8.786676 10 7 0 0.083084 9.097199 16.079741 11 6 0 4.981704 7.522430 1.521320 12 6 0 4.720384 6.019754 2.946539 13 6 0 4.279576 7.531777 4.917461 14 6 0 2.759973 7.335104 5.157081 15 6 0 1.972624 8.099980 4.047857 16 6 0 1.291083 7.382834 3.062747 17 6 0 0.697457 8.074088 2.015376 18 6 0 0.724757 9.467977 1.939633 19 6 0 1.427046 10.159982 2.905570 20 6 0 2.046135 9.487037 3.924870 21 6 0 2.370490 7.854600 6.483708 22 6 0 2.086490 7.135467 7.626819 23 6 0 1.806263 5.512967 9.415986 24 6 0 1.626286 6.854228 9.786508 25 6 0 1.295651 7.315247 11.137501 26 6 0 1.202323 6.420533 12.213897 27 6 0 0.890381 6.872896 13.484826 28 6 0 0.665296 8.241039 13.701873 29 6 0 0.757353 9.145091 12.631495 30 6 0 1.069899 8.681467 11.365651 31 6 0 0.345397 8.711310 15.008045 32 1 0 5.156798 8.018843 0.576664 33 1 0 4.611067 5.090774 3.486790 34 1 0 1.257290 6.300167 3.066543 35 1 0 0.163401 9.958213 1.145388 36 1 0 2.317581 8.932553 6.595267 37 1 0 1.725694 4.634343 10.041603 38 1 0 1.378777 5.360163 12.066262 39 1 0 0.821061 6.176287 14.312912 40 1 0 0.583158 10.201982 12.801796 41 1 0 1.143618 9.372192 10.532946 42 1 0 4.565169 8.563848 5.111653 43 1 0 4.819200 6.868653 5.598066 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.318427 0.000000 3 F 5.680551 5.451434 0.000000 4 O 2.811309 4.930093 4.246105 0.000000 5 H 2.811293 4.574564 4.583199 0.967047 0.000000 6 N 6.769537 5.084559 5.526658 4.155252 4.771919 7 N 6.438749 5.081519 3.533420 4.000673 4.689216 8 N 5.231306 5.231885 3.683916 2.862049 3.676953 9 N 2.618089 7.917268 4.765633 4.222546 4.236214 10 N 9.345136 15.108690 11.634193 11.738074 11.629682 11 C 7.188298 4.965195 4.748202 4.561340 5.183919 12 C 5.498151 5.219993 4.930577 3.011438 3.755243 13 C 4.161820 5.727597 3.010007 2.343401 3.202842 14 C 3.332746 4.909499 2.852743 1.416370 1.953706 15 C 4.632070 3.624694 2.369101 2.459542 2.575924 16 C 5.205004 2.352915 3.636772 2.772397 2.589746 17 C 6.537668 1.350832 4.101327 4.159224 3.928918 18 C 7.283953 2.373996 3.639126 5.056493 4.926147 19 C 6.880314 3.617928 2.376998 4.874253 4.904346 20 C 5.647641 4.082377 1.373497 3.762643 3.922998 21 C 2.818160 5.913922 2.882967 2.402347 2.654089 22 C 1.786519 6.872467 4.194674 2.881182 2.963342 23 C 1.689086 8.729872 6.617298 4.450046 4.378627 24 C 2.566712 8.874239 6.086160 4.913887 4.865004 25 C 3.989132 10.145296 7.094680 6.368343 6.295267 26 C 4.666926 11.243968 8.442871 7.307039 7.209155 27 C 6.045593 12.453378 9.466019 8.649014 8.542178 28 C 6.761871 12.677063 9.337650 9.151838 9.055100 29 C 6.320020 11.718900 8.141145 8.427862 8.352492 30 C 5.016390 10.429736 6.934181 7.046061 6.985346 31 C 8.180077 14.005573 10.582201 10.572039 10.468177 32 H 8.233390 5.182176 5.299459 5.573744 6.135136 33 H 4.938836 5.650093 5.544434 2.708067 3.438556 34 H 4.889127 2.570517 4.529899 2.407689 2.087345 35 H 8.316930 2.594442 4.548575 6.101880 5.919313 36 H 3.767534 6.177563 2.218263 3.380261 3.604754 37 H 2.421160 9.528774 7.684206 5.224786 5.118454 38 H 4.364475 11.257581 8.811934 7.137552 7.033443 39 H 6.726655 13.318948 10.487251 9.427296 9.309014 40 H 7.160565 12.081117 8.286970 9.066543 8.999727 41 H 4.978907 9.735307 6.004465 6.624256 6.588969 42 H 4.804717 6.184196 2.380807 3.300817 4.072346 43 H 3.743222 6.602640 3.929544 2.496235 3.433041 6 7 8 9 10 6 N 0.000000 7 N 2.275583 0.000000 8 N 2.196769 1.361836 0.000000 9 N 7.964773 6.871223 5.988559 0.000000 10 N 15.504441 14.274117 13.459519 7.608620 0.000000 11 C 1.360754 1.324993 2.083796 7.945304 15.440984 12 C 1.322488 2.218422 1.350201 6.763715 14.263808 13 C 3.600896 2.437469 1.443102 4.614809 12.027368 14 C 4.292592 3.359629 2.473578 3.782947 11.383112 15 C 4.279382 3.161415 2.852203 4.756790 12.220109 16 C 4.101796 3.630378 3.390068 5.755170 13.184857 17 C 4.670671 4.150590 4.318631 6.864401 14.114906 18 C 5.365641 4.319055 4.795013 7.139500 14.159515 19 C 5.467014 3.902004 4.402615 6.369575 13.285124 20 C 4.958772 3.295043 3.464159 5.173948 12.318540 21 C 5.729130 4.564174 3.759402 2.382056 9.942843 22 C 6.694152 5.781903 4.807662 1.344246 8.905837 23 C 8.400506 7.888235 6.731249 2.312873 7.760264 24 C 8.812636 7.940169 6.932271 1.342693 6.856907 25 C 10.228228 9.238890 8.288233 2.435822 5.391791 26 C 11.208662 10.387041 9.351167 3.715924 4.833424 27 C 12.528448 11.609210 10.620309 4.858043 3.511814 28 C 12.954598 11.812707 10.945462 5.063483 2.593499 29 C 12.122562 10.821666 10.057963 4.218189 3.513878 30 C 10.756223 9.504173 8.711398 2.834600 4.834178 31 C 14.353324 13.158518 12.322396 6.456790 1.168867 32 H 2.150510 2.099433 3.125892 8.884433 16.347809 33 H 2.154107 3.243367 2.132962 6.569097 13.969127 34 H 3.953000 4.049083 3.541362 5.920658 13.362091 35 H 6.123234 5.171993 5.774388 8.118371 14.959369 36 H 6.243875 4.727316 4.191295 2.554412 9.745529 37 H 9.116508 8.781096 7.567937 3.348405 7.685985 38 H 11.037977 10.429576 9.303328 4.070229 5.634916 39 H 13.316000 12.503144 11.463815 5.821119 3.492567 40 H 12.634235 11.183179 10.528422 4.858648 3.495075 41 H 10.178169 8.778471 8.096029 2.472867 5.653962 42 H 4.225228 2.510967 2.056208 4.688661 11.860544 43 H 4.009744 3.253669 2.080955 4.494772 11.715918 11 12 13 14 15 11 C 0.000000 12 C 2.087480 0.000000 13 C 3.467974 2.522907 0.000000 14 C 4.264966 3.234169 1.550900 0.000000 15 C 3.971336 3.618069 2.530038 1.560554 0.000000 16 C 4.002021 3.692099 3.520403 2.558544 1.396151 17 C 4.347780 4.612081 4.641958 3.830192 2.399520 18 C 4.699121 5.373000 5.025243 4.363853 2.805921 19 C 4.637717 5.290486 4.369450 3.850445 2.417868 20 C 4.272505 4.486735 3.129942 2.580450 1.394438 21 C 5.617301 4.626037 2.490371 1.476994 2.480298 22 C 6.768243 5.485182 3.508176 2.567691 3.708398 23 C 8.743404 7.113556 5.516303 4.729484 5.961302 24 C 8.945315 7.553474 5.586290 4.790416 5.882514 25 C 10.300526 8.972121 6.902143 6.157115 7.164995 26 C 11.394257 9.920751 7.996394 7.284323 8.372462 27 C 12.660422 11.245099 9.236909 8.547535 9.577754 28 C 12.942706 11.707051 9.525332 8.844313 9.743153 29 C 11.996422 10.921158 8.632215 7.946911 8.732009 30 C 10.656287 9.554696 7.294036 6.573842 7.396159 31 C 14.310854 13.109726 10.894445 10.235508 11.097177 32 H 1.081416 3.130994 4.455253 5.214642 4.711128 33 H 3.148555 1.080197 2.848720 3.354615 4.041225 34 H 4.213419 3.476500 3.751930 2.774797 2.171177 35 H 5.412062 6.286629 6.087613 5.451291 3.892383 36 H 5.901774 5.250816 2.937112 2.194523 2.702123 37 H 9.567542 7.824798 6.416717 5.676478 6.927958 38 H 11.351312 9.735026 8.014729 7.317437 8.494355 39 H 13.518427 12.017639 10.103126 9.430349 10.507048 40 H 12.400659 11.477533 9.108031 8.449804 9.109362 41 H 9.968045 9.032478 6.689920 5.971789 6.660493 42 H 3.761455 3.344282 1.088322 2.184172 2.840444 43 H 4.132032 2.785855 1.092772 2.156956 3.467320 16 17 18 19 20 16 C 0.000000 17 C 1.388239 0.000000 18 C 2.435144 1.396212 0.000000 19 C 2.784913 2.382373 1.380259 0.000000 20 C 2.396045 2.731579 2.384862 1.369342 0.000000 21 C 3.618101 4.776317 5.095099 4.359810 3.052492 22 C 4.639463 5.856510 6.295951 5.645595 4.385879 23 C 6.642700 7.909350 8.526875 8.007751 6.782560 24 C 6.752833 7.920939 8.319728 7.636427 6.439469 25 C 8.075038 9.173159 9.463664 8.710595 7.569805 26 C 9.202035 10.344030 10.727323 10.033889 8.878256 27 C 10.442238 11.533792 11.834413 11.091150 9.978089 28 C 10.692013 11.687734 11.826208 10.991941 9.952337 29 C 9.744298 10.670174 10.696785 9.801638 8.808132 30 C 8.406759 9.377381 9.465069 8.595728 7.547662 31 C 12.056091 13.013049 13.095795 12.236769 11.239708 32 H 4.639922 4.686008 4.858052 4.890740 4.800240 33 H 4.056557 5.136299 6.054503 6.014373 5.108613 34 H 1.083201 2.136623 3.404194 3.866899 3.393397 35 H 3.403015 2.142902 1.089164 2.176178 3.390017 36 H 3.991744 4.933271 4.949615 3.989173 2.740831 37 H 7.513156 8.792578 9.487244 9.030218 7.814457 38 H 9.228335 10.433115 10.947624 10.342092 9.151979 39 H 11.324438 12.443726 12.804004 12.098119 10.971476 40 H 10.163554 10.994901 10.887855 9.932230 9.025035 41 H 7.731958 8.627464 8.604048 7.673188 6.670412 42 H 4.038867 4.978553 5.062403 4.154788 2.933644 43 H 4.374909 5.592629 6.074955 5.439585 4.164782 21 22 23 24 25 21 C 0.000000 22 C 1.380040 0.000000 23 C 3.794714 2.431492 0.000000 24 C 3.530308 2.226015 1.403090 0.000000 25 C 4.806659 3.603143 2.544121 1.465278 0.000000 26 C 6.021314 4.725904 3.002786 2.502009 1.402801 27 C 7.222888 5.984636 4.386764 3.770869 2.422778 28 C 7.426906 6.336274 5.207016 4.263429 2.798293 29 C 6.485588 5.554455 4.963066 3.754603 2.422831 30 C 5.119436 4.171624 3.792469 2.478319 1.403415 31 C 8.803368 7.745785 6.605653 5.688047 4.222924 32 H 6.533273 7.740273 9.779526 9.931872 11.266534 33 H 4.651929 5.262518 6.572712 7.190629 8.629811 34 H 3.915673 4.709715 6.421564 6.752857 8.134631 35 H 6.147690 7.326330 9.532157 9.297512 10.397576 36 H 1.085001 2.084951 4.462227 3.870574 4.928682 37 H 4.841945 3.495279 1.081604 2.236704 2.927998 38 H 6.194402 4.833344 2.688876 2.736926 2.166070 39 H 8.155605 6.872058 5.038898 4.647184 3.406714 40 H 6.973019 6.200316 5.911561 4.624666 3.407457 41 H 4.494956 3.786492 4.071893 2.670258 2.149331 42 H 2.683688 3.809223 5.953715 5.780494 6.968472 43 H 2.784355 3.413902 5.048979 5.266684 6.580288 26 27 28 29 30 26 C 0.000000 27 C 1.384630 0.000000 28 C 2.411786 1.403421 0.000000 29 C 2.792060 2.430790 1.404099 0.000000 30 C 2.418446 2.791784 2.411558 1.383832 0.000000 31 C 3.713387 2.448871 1.424632 2.450687 3.713869 32 H 12.394260 13.643173 13.874224 12.881867 11.556127 33 H 9.463096 10.815738 11.394789 10.719805 9.354647 34 H 9.148311 10.440463 10.827174 9.991588 8.636024 35 H 11.666466 12.740071 12.683293 11.530160 10.339517 36 H 6.254842 7.331106 7.328853 6.238231 4.937239 37 H 2.860638 4.191020 5.246930 5.290753 4.308409 38 H 1.085042 2.130543 3.388764 3.877026 3.408419 39 H 2.147296 1.084341 2.158896 3.412480 3.876106 40 H 3.876642 3.412292 2.159209 1.084604 2.147415 41 H 3.397254 3.876107 3.398587 2.145852 1.084404 42 H 8.145208 9.299108 9.439550 8.448983 7.165420 43 H 7.553266 8.811165 9.209238 8.435039 7.113972 31 32 33 34 35 31 C 0.000000 32 H 15.228062 0.000000 33 H 12.807949 4.164163 0.000000 34 H 12.216572 4.935536 3.589856 0.000000 35 H 13.919812 5.386894 6.996847 4.274194 0.000000 36 H 8.643686 6.717113 5.448117 4.528307 5.949257 37 H 6.572094 10.621318 7.176300 7.186504 10.484608 38 H 4.577351 12.383573 9.172110 9.049492 11.911536 39 H 2.671294 14.521644 11.521606 11.255508 13.715654 40 H 2.673233 13.233977 11.363003 10.509699 11.666510 41 H 4.593521 10.819646 8.944387 8.074493 9.456770 42 H 10.759498 4.605777 3.834649 4.499866 6.086959 43 H 10.581021 5.162498 2.767970 4.406698 7.144802 36 37 38 39 40 36 H 0.000000 37 H 5.540953 0.000000 38 H 6.601144 2.178626 0.000000 39 H 8.330583 4.630338 2.454494 0.000000 40 H 6.568156 6.318438 4.961575 4.306541 0.000000 41 H 4.132407 4.798692 4.301480 4.960443 2.479989 42 H 2.718217 6.914335 8.293569 10.216749 8.813523 43 H 3.392962 5.857212 7.479947 9.613169 8.997159 41 42 43 41 H 0.000000 42 H 6.461490 0.000000 43 H 6.643091 1.781802 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): 0.3450175 0.0570255 0.0542938 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2809.4501064231 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-17377.chk" B after Tr= 0.000002 -0.000001 0.000000 Rot= 1.000000 0.000000 -0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37002432. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1786. Iteration 1 A*A^-1 deviation from orthogonality is 3.16D-15 for 2300 2121. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1786. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 3206 1120. Error on total polarization charges = 0.00971 SCF Done: E(RM06L) = -1754.61736568 A.U. after 4 cycles NFock= 4 Conv=0.57D-08 -V/T= 2.0065 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000001755 0.000000221 0.000000613 2 9 0.000001940 -0.000000096 -0.000000832 3 9 0.000002161 -0.000000648 -0.000000136 4 8 -0.000000221 -0.000000560 0.000000541 5 1 -0.000000299 -0.000000064 0.000000161 6 7 0.000001373 -0.000002512 0.000001306 7 7 0.000002688 -0.000002165 0.000000914 8 7 0.000000554 -0.000001980 0.000000810 9 7 -0.000000650 0.000000355 -0.000000056 10 7 -0.000002519 0.000002858 -0.000001072 11 6 0.000001234 -0.000002515 0.000000977 12 6 0.000000857 -0.000002176 0.000001299 13 6 0.000000551 -0.000001513 0.000000850 14 6 0.000000369 -0.000000661 0.000000309 15 6 0.000001484 -0.000000693 0.000000092 16 6 0.000001285 -0.000000304 -0.000000295 17 6 0.000002016 -0.000000198 -0.000000618 18 6 0.000002616 -0.000000662 -0.000001073 19 6 0.000002918 0.000000852 -0.000000733 20 6 0.000002191 -0.000000935 -0.000000372 21 6 0.000000300 -0.000000284 0.000000180 22 6 -0.000000346 0.000000159 0.000000077 23 6 -0.000001801 0.000000735 0.000000001 24 6 -0.000001541 0.000001009 -0.000000173 25 6 -0.000001672 0.000001261 -0.000000332 26 6 -0.000002528 0.000001541 -0.000000194 27 6 -0.000002773 0.000001953 -0.000000338 28 6 -0.000002106 0.000002056 -0.000000720 29 6 -0.000001238 0.000001860 -0.000000811 30 6 -0.000001014 0.000001367 -0.000000631 31 6 -0.000002337 0.000002550 -0.000000806 32 1 0.000002517 -0.000002817 0.000001000 33 1 -0.000000103 -0.000001957 0.000001363 34 1 0.000000684 -0.000000277 -0.000000091 35 1 0.000003329 0.000000036 -0.000001248 36 1 0.000000831 -0.000000178 -0.000000210 37 1 -0.000002696 0.000000938 0.000000322 38 1 -0.000003071 0.000001445 0.000000158 39 1 -0.000003443 0.000002132 -0.000000213 40 1 -0.000000740 0.000001977 -0.000001071 41 1 -0.000000366 0.000001238 -0.000000683 42 1 0.000001195 -0.000001660 0.000000674 43 1 0.000000122 -0.000001686 0.000001062 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003443 RMS 0.000001423 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000679 RMS 0.000000107 Search for a local minimum. Step number 35 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 35 DE= 2.77D-11 DEPred=-1.04D-11 R=-2.67D+00 Trust test=-2.67D+00 RLast= 2.67D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 0 0 0 0 0 ITU= 0 0 0 0 0 0 1 1 1 0 1 0 -1 1 0 Eigenvalues --- 0.00243 0.00578 0.00670 0.00954 0.01140 Eigenvalues --- 0.01246 0.01522 0.01582 0.01661 0.01799 Eigenvalues --- 0.01805 0.01829 0.01978 0.02041 0.02047 Eigenvalues --- 0.02062 0.02120 0.02127 0.02137 0.02170 Eigenvalues --- 0.02172 0.02192 0.02206 0.02212 0.02247 Eigenvalues --- 0.02276 0.02284 0.02384 0.02440 0.02455 Eigenvalues --- 0.02466 0.03012 0.03617 0.04621 0.05316 Eigenvalues --- 0.05524 0.05848 0.06581 0.07100 0.07531 Eigenvalues --- 0.08490 0.08557 0.09219 0.12691 0.13294 Eigenvalues --- 0.15199 0.15421 0.15860 0.15982 0.15999 Eigenvalues --- 0.16002 0.16005 0.16032 0.16053 0.16154 Eigenvalues --- 0.16472 0.17470 0.20346 0.21444 0.22120 Eigenvalues --- 0.22944 0.23166 0.23426 0.23639 0.23912 Eigenvalues --- 0.24045 0.24207 0.24633 0.24945 0.24966 Eigenvalues --- 0.25048 0.25132 0.25896 0.26091 0.26278 Eigenvalues --- 0.26737 0.30713 0.32231 0.33799 0.34062 Eigenvalues --- 0.34282 0.34655 0.34857 0.35030 0.35109 Eigenvalues --- 0.35145 0.35186 0.35283 0.35490 0.35671 Eigenvalues --- 0.35838 0.36363 0.36791 0.37831 0.39655 Eigenvalues --- 0.40460 0.41391 0.41641 0.41795 0.42319 Eigenvalues --- 0.43355 0.43725 0.44367 0.45112 0.45406 Eigenvalues --- 0.45868 0.46525 0.46672 0.46824 0.49016 Eigenvalues --- 0.49062 0.50939 0.51208 0.51532 0.52162 Eigenvalues --- 0.53108 0.54118 0.54615 0.55070 0.56113 Eigenvalues --- 0.59070 0.65752 1.22450 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 35 34 33 32 31 30 29 28 27 26 RFO step: Lambda=-1.23812317D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.43315904D-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 3.37603 -0.00000 0.00000 -0.00000 -0.00000 3.37603 R2 3.19191 -0.00000 0.00000 -0.00000 -0.00000 3.19191 R3 2.55270 0.00000 0.00000 0.00000 0.00000 2.55270 R4 2.59553 0.00000 0.00000 0.00000 0.00000 2.59553 R5 1.82745 -0.00000 0.00000 -0.00000 -0.00000 1.82745 R6 2.67655 -0.00000 0.00000 -0.00000 -0.00000 2.67655 R7 2.57145 0.00000 0.00000 0.00000 0.00000 2.57145 R8 2.49914 0.00000 0.00000 0.00000 0.00000 2.49914 R9 2.57350 0.00000 0.00000 -0.00000 -0.00000 2.57350 R10 2.50387 -0.00000 0.00000 0.00000 0.00000 2.50387 R11 2.55151 0.00000 0.00000 -0.00000 -0.00000 2.55151 R12 2.72707 0.00000 0.00000 0.00000 0.00000 2.72707 R13 2.54026 -0.00000 0.00000 0.00000 0.00000 2.54026 R14 2.53732 -0.00000 0.00000 -0.00000 -0.00000 2.53732 R15 2.20884 -0.00000 0.00000 -0.00000 -0.00000 2.20884 R16 2.04358 0.00000 0.00000 -0.00000 -0.00000 2.04358 R17 2.04128 -0.00000 0.00000 -0.00000 -0.00000 2.04128 R18 2.93078 0.00000 0.00000 0.00000 0.00000 2.93078 R19 2.05663 -0.00000 0.00000 -0.00000 -0.00000 2.05663 R20 2.06504 -0.00000 0.00000 -0.00000 -0.00000 2.06504 R21 2.94902 -0.00000 0.00000 -0.00000 -0.00000 2.94902 R22 2.79112 -0.00000 0.00000 -0.00000 -0.00000 2.79111 R23 2.63834 0.00000 0.00000 0.00000 0.00000 2.63834 R24 2.63511 0.00000 0.00000 0.00000 0.00000 2.63511 R25 2.62339 0.00000 0.00000 0.00000 0.00000 2.62339 R26 2.04695 0.00000 0.00000 0.00000 0.00000 2.04695 R27 2.63846 0.00000 0.00000 0.00000 0.00000 2.63846 R28 2.60831 0.00000 0.00000 0.00000 0.00000 2.60831 R29 2.05822 0.00000 0.00000 0.00000 0.00000 2.05822 R30 2.58768 0.00000 0.00000 0.00000 0.00000 2.58768 R31 2.60790 -0.00000 0.00000 -0.00000 -0.00000 2.60790 R32 2.05035 -0.00000 0.00000 -0.00000 -0.00000 2.05035 R33 2.65145 -0.00000 0.00000 0.00000 0.00000 2.65146 R34 2.04394 -0.00000 0.00000 -0.00000 -0.00000 2.04393 R35 2.76897 -0.00000 0.00000 -0.00000 -0.00000 2.76897 R36 2.65091 -0.00000 0.00000 -0.00000 -0.00000 2.65091 R37 2.65207 -0.00000 0.00000 -0.00000 -0.00000 2.65207 R38 2.61657 -0.00000 0.00000 0.00000 0.00000 2.61657 R39 2.05043 -0.00000 0.00000 -0.00000 -0.00000 2.05043 R40 2.65208 -0.00000 0.00000 -0.00000 -0.00000 2.65208 R41 2.04911 0.00000 0.00000 -0.00000 -0.00000 2.04911 R42 2.65336 -0.00000 0.00000 0.00000 0.00000 2.65336 R43 2.69216 0.00000 0.00000 0.00000 0.00000 2.69216 R44 2.61506 -0.00000 0.00000 -0.00000 -0.00000 2.61506 R45 2.04961 0.00000 0.00000 -0.00000 -0.00000 2.04961 R46 2.04923 -0.00000 0.00000 -0.00000 -0.00000 2.04923 A1 1.54884 -0.00000 0.00000 -0.00000 -0.00000 1.54884 A2 1.89617 0.00000 0.00000 0.00000 0.00000 1.89617 A3 1.78269 0.00000 0.00000 -0.00000 -0.00000 1.78269 A4 1.77505 -0.00000 0.00000 -0.00000 -0.00000 1.77505 A5 1.91581 0.00000 0.00000 0.00000 0.00000 1.91581 A6 2.10585 -0.00000 0.00000 0.00000 0.00000 2.10585 A7 2.25380 -0.00000 0.00000 0.00000 0.00000 2.25380 A8 1.95270 -0.00000 0.00000 -0.00000 -0.00000 1.95270 A9 2.02158 0.00000 0.00000 0.00000 0.00000 2.02158 A10 2.14702 -0.00000 0.00000 -0.00000 -0.00000 2.14702 A11 2.11453 -0.00000 0.00000 -0.00000 -0.00000 2.11453 A12 1.92952 -0.00000 0.00000 -0.00000 -0.00000 1.92952 A13 2.21873 0.00000 0.00000 0.00000 0.00000 2.21873 A14 2.13493 0.00000 0.00000 -0.00000 -0.00000 2.13493 A15 1.94369 0.00000 0.00000 0.00000 0.00000 1.94369 A16 1.88172 -0.00000 0.00000 -0.00000 -0.00000 1.88172 A17 1.91143 -0.00000 0.00000 -0.00000 -0.00000 1.91143 A18 1.92816 0.00000 0.00000 0.00000 0.00000 1.92816 A19 1.88669 0.00000 0.00000 0.00000 0.00000 1.88669 A20 1.91213 0.00000 0.00000 0.00000 0.00000 1.91213 A21 1.81920 0.00000 0.00000 0.00000 0.00000 1.81920 A22 1.94306 0.00000 0.00000 0.00000 0.00000 1.94306 A23 1.95898 -0.00000 0.00000 -0.00000 -0.00000 1.95898 A24 1.89903 -0.00000 0.00000 0.00000 0.00000 1.89903 A25 1.93109 0.00000 0.00000 -0.00000 -0.00000 1.93109 A26 1.91027 0.00000 0.00000 0.00000 0.00000 1.91027 A27 2.08985 -0.00000 0.00000 -0.00000 -0.00000 2.08985 A28 2.12190 0.00000 0.00000 0.00000 0.00000 2.12190 A29 2.06513 -0.00000 0.00000 -0.00000 -0.00000 2.06513 A30 2.07752 0.00000 0.00000 -0.00000 -0.00000 2.07752 A31 2.12488 -0.00000 0.00000 0.00000 0.00000 2.12488 A32 2.07944 -0.00000 0.00000 0.00000 0.00000 2.07944 A33 2.06659 -0.00000 0.00000 -0.00000 -0.00000 2.06659 A34 2.08696 0.00000 0.00000 0.00000 0.00000 2.08696 A35 2.12901 0.00000 0.00000 0.00000 0.00000 2.12901 A36 2.06293 0.00000 0.00000 0.00000 0.00000 2.06293 A37 2.07013 -0.00000 0.00000 -0.00000 -0.00000 2.07012 A38 2.14946 -0.00000 0.00000 -0.00000 -0.00000 2.14946 A39 2.09969 -0.00000 0.00000 -0.00000 -0.00000 2.09969 A40 2.05458 -0.00000 0.00000 -0.00000 -0.00000 2.05458 A41 2.09677 -0.00000 0.00000 -0.00000 -0.00000 2.09677 A42 2.13017 0.00000 0.00000 0.00000 0.00000 2.13017 A43 2.23315 -0.00000 0.00000 -0.00000 -0.00000 2.23315 A44 2.04278 0.00000 0.00000 0.00000 0.00000 2.04278 A45 2.00701 0.00000 0.00000 0.00000 0.00000 2.00701 A46 1.96749 0.00000 0.00000 0.00000 0.00000 1.96749 A47 2.18602 -0.00000 0.00000 -0.00000 -0.00000 2.18602 A48 2.12821 -0.00000 0.00000 -0.00000 -0.00000 2.12821 A49 1.95267 0.00000 0.00000 0.00000 0.00000 1.95267 A50 2.09826 -0.00000 0.00000 -0.00000 -0.00000 2.09826 A51 2.23222 -0.00000 0.00000 -0.00000 -0.00000 2.23221 A52 2.00290 -0.00000 0.00000 -0.00000 -0.00000 2.00290 A53 2.09908 0.00000 0.00000 0.00000 0.00000 2.09908 A54 2.18119 -0.00000 0.00000 -0.00000 -0.00000 2.18119 A55 2.11977 -0.00000 0.00000 -0.00000 -0.00000 2.11977 A56 2.08573 0.00000 0.00000 0.00000 0.00000 2.08573 A57 2.07768 0.00000 0.00000 0.00000 0.00000 2.07768 A58 2.10706 0.00000 0.00000 -0.00000 -0.00000 2.10706 A59 2.10375 0.00000 0.00000 0.00000 0.00000 2.10375 A60 2.07237 -0.00000 0.00000 -0.00000 -0.00000 2.07237 A61 2.09045 -0.00000 0.00000 -0.00000 -0.00000 2.09045 A62 2.10074 0.00000 0.00000 -0.00000 -0.00000 2.10074 A63 2.09199 0.00000 0.00000 0.00000 0.00000 2.09199 A64 2.09355 -0.00000 0.00000 0.00000 0.00000 2.09355 A65 2.09395 0.00000 0.00000 -0.00000 -0.00000 2.09395 A66 2.09569 -0.00000 0.00000 -0.00000 -0.00000 2.09569 A67 2.09027 -0.00000 0.00000 -0.00000 -0.00000 2.09027 A68 2.09115 0.00000 0.00000 0.00000 0.00000 2.09115 A69 2.10177 0.00000 0.00000 0.00000 0.00000 2.10177 A70 2.10736 0.00000 0.00000 0.00000 0.00000 2.10736 A71 2.07637 0.00000 0.00000 0.00000 0.00000 2.07637 A72 2.09945 -0.00000 0.00000 -0.00000 -0.00000 2.09945 A73 3.14162 0.00000 0.00000 -0.00000 -0.00000 3.14162 A74 3.14176 -0.00000 0.00000 -0.00000 -0.00000 3.14176 D1 -0.01463 -0.00000 0.00000 -0.00000 -0.00000 -0.01463 D2 3.06954 -0.00000 0.00000 -0.00000 -0.00000 3.06954 D3 0.00536 0.00000 0.00000 0.00000 0.00000 0.00537 D4 3.13754 0.00000 0.00000 0.00000 0.00000 3.13754 D5 -2.98226 -0.00000 0.00000 0.00000 0.00000 -2.98226 D6 -0.93788 -0.00000 0.00000 0.00000 0.00000 -0.93788 D7 1.21037 0.00000 0.00000 0.00000 0.00000 1.21037 D8 0.00320 0.00000 0.00000 0.00001 0.00001 0.00320 D9 3.13438 -0.00000 0.00000 -0.00000 -0.00000 3.13437 D10 -0.01170 -0.00000 0.00000 0.00000 0.00000 -0.01170 D11 3.13377 -0.00000 0.00000 -0.00000 -0.00000 3.13377 D12 -0.01327 0.00000 0.00000 0.00001 0.00001 -0.01326 D13 -3.03326 0.00000 0.00000 0.00001 0.00001 -3.03325 D14 0.00625 -0.00000 0.00000 -0.00001 -0.00001 0.00624 D15 -3.12514 -0.00000 0.00000 -0.00000 -0.00000 -3.12514 D16 0.01662 -0.00000 0.00000 -0.00001 -0.00001 0.01661 D17 -3.12864 -0.00000 0.00000 -0.00000 -0.00000 -3.12864 D18 3.02327 -0.00000 0.00000 -0.00000 -0.00000 3.02327 D19 -0.12198 -0.00000 0.00000 0.00000 0.00000 -0.12198 D20 1.72661 0.00000 0.00000 0.00000 0.00000 1.72661 D21 -0.39134 0.00000 0.00000 0.00000 0.00000 -0.39134 D22 -2.47072 0.00000 0.00000 0.00000 0.00000 -2.47072 D23 -1.26728 -0.00000 0.00000 -0.00000 -0.00000 -1.26728 D24 2.89796 -0.00000 0.00000 -0.00000 -0.00000 2.89796 D25 0.81858 -0.00000 0.00000 -0.00000 -0.00000 0.81858 D26 0.02002 0.00000 0.00000 0.00000 0.00000 0.02002 D27 -3.06631 0.00000 0.00000 0.00000 0.00000 -3.06631 D28 -0.01623 0.00000 0.00000 0.00000 0.00000 -0.01622 D29 3.13137 -0.00000 0.00000 -0.00000 -0.00000 3.13137 D30 1.18761 0.00000 0.00000 0.00000 0.00000 1.18761 D31 -0.88702 0.00000 0.00000 0.00000 0.00000 -0.88702 D32 -2.98628 -0.00000 0.00000 0.00000 0.00000 -2.98628 D33 -3.00493 0.00000 0.00000 0.00000 0.00000 -3.00492 D34 1.20362 0.00000 0.00000 0.00000 0.00000 1.20363 D35 -0.89564 -0.00000 0.00000 0.00000 0.00000 -0.89563 D36 -0.91288 0.00000 0.00000 0.00000 0.00000 -0.91288 D37 -2.98751 0.00000 0.00000 0.00000 0.00000 -2.98751 D38 1.19641 0.00000 0.00000 0.00000 0.00000 1.19641 D39 -0.08390 -0.00000 0.00000 -0.00000 -0.00000 -0.08391 D40 -3.10298 -0.00000 0.00000 -0.00000 -0.00000 -3.10298 D41 1.91132 -0.00000 0.00000 -0.00000 -0.00000 1.91132 D42 -1.10775 -0.00000 0.00000 -0.00000 -0.00000 -1.10775 D43 -2.25978 -0.00000 0.00000 -0.00000 -0.00000 -2.25978 D44 1.00433 -0.00000 0.00000 -0.00000 -0.00000 1.00433 D45 0.20841 -0.00000 0.00000 -0.00000 -0.00000 0.20840 D46 -2.95869 -0.00000 0.00000 -0.00000 -0.00000 -2.95869 D47 -1.81566 -0.00000 0.00000 -0.00000 -0.00000 -1.81566 D48 1.30043 -0.00000 0.00000 -0.00000 -0.00000 1.30043 D49 2.37499 -0.00000 0.00000 -0.00000 -0.00000 2.37499 D50 -0.79210 -0.00000 0.00000 -0.00000 -0.00000 -0.79210 D51 -3.04063 -0.00000 0.00000 -0.00000 -0.00000 -3.04063 D52 0.04462 -0.00000 0.00000 0.00000 0.00000 0.04462 D53 -0.01759 0.00000 0.00000 -0.00000 -0.00000 -0.01759 D54 3.06766 0.00000 0.00000 0.00000 0.00000 3.06766 D55 -0.01071 -0.00000 0.00000 -0.00000 -0.00000 -0.01071 D56 3.06894 0.00000 0.00000 0.00000 0.00000 3.06894 D57 -3.03146 -0.00000 0.00000 -0.00000 -0.00000 -3.03146 D58 0.04819 0.00000 0.00000 0.00000 0.00000 0.04819 D59 -3.13975 -0.00000 0.00000 -0.00000 -0.00000 -3.13975 D60 -0.03630 -0.00000 0.00000 -0.00000 -0.00000 -0.03631 D61 0.05671 -0.00000 0.00000 -0.00000 -0.00000 0.05671 D62 -3.12304 -0.00000 0.00000 -0.00000 -0.00000 -3.12304 D63 -3.12008 0.00000 0.00000 -0.00000 -0.00000 -3.12008 D64 0.05955 -0.00000 0.00000 -0.00000 -0.00000 0.05955 D65 0.06010 0.00000 0.00000 0.00000 0.00000 0.06010 D66 -3.04346 -0.00000 0.00000 -0.00000 -0.00000 -3.04346 D67 -0.02939 0.00000 0.00000 0.00000 0.00000 -0.02939 D68 3.07232 0.00000 0.00000 0.00000 0.00000 3.07232 D69 3.05382 0.00000 0.00000 0.00000 0.00000 3.05382 D70 -0.02437 -0.00000 0.00000 -0.00000 -0.00000 -0.02437 D71 0.03405 -0.00000 0.00000 -0.00000 -0.00000 0.03405 D72 3.11323 0.00000 0.00000 0.00000 0.00000 3.11323 D73 -3.08248 -0.00000 0.00000 -0.00000 -0.00000 -3.08248 D74 -0.00331 0.00000 0.00000 0.00000 0.00000 -0.00331 D75 0.00485 -0.00000 0.00000 -0.00000 -0.00000 0.00485 D76 3.14011 -0.00000 0.00000 -0.00000 -0.00000 3.14011 D77 -3.12643 -0.00000 0.00000 -0.00000 -0.00000 -3.12643 D78 0.00883 0.00000 0.00000 0.00000 0.00000 0.00883 D79 -3.08525 0.00000 0.00000 0.00000 0.00000 -3.08525 D80 0.05337 0.00000 0.00000 0.00000 0.00000 0.05337 D81 0.06300 -0.00000 0.00000 -0.00000 -0.00000 0.06300 D82 -3.08157 -0.00000 0.00000 -0.00000 -0.00000 -3.08157 D83 3.14027 0.00000 0.00000 0.00000 0.00000 3.14027 D84 0.00436 0.00000 0.00000 0.00000 0.00000 0.00436 D85 0.00164 0.00000 0.00000 0.00000 0.00000 0.00164 D86 -3.13427 0.00000 0.00000 0.00000 0.00000 -3.13427 D87 -3.14043 0.00000 0.00000 -0.00000 -0.00000 -3.14043 D88 0.00154 0.00000 0.00000 0.00000 0.00000 0.00154 D89 -0.00174 -0.00000 0.00000 -0.00000 -0.00000 -0.00174 D90 3.14023 -0.00000 0.00000 0.00000 0.00000 3.14023 D91 -0.00064 -0.00000 0.00000 -0.00000 -0.00000 -0.00064 D92 -3.14017 -0.00000 0.00000 -0.00000 -0.00000 -3.14017 D93 3.13538 -0.00000 0.00000 -0.00000 -0.00000 3.13538 D94 -0.00415 -0.00000 0.00000 -0.00000 -0.00000 -0.00415 D95 -0.00030 0.00000 0.00000 -0.00000 -0.00000 -0.00030 D96 -3.14048 0.00000 0.00000 -0.00000 -0.00000 -3.14048 D97 3.13924 -0.00000 0.00000 -0.00000 -0.00000 3.13924 D98 -0.00094 -0.00000 0.00000 -0.00000 -0.00000 -0.00094 D99 0.00020 0.00000 0.00000 0.00000 0.00000 0.00020 D100 -3.14138 -0.00000 0.00000 -0.00000 -0.00000 -3.14138 D101 3.14039 -0.00000 0.00000 0.00000 0.00000 3.14039 D102 -0.00120 -0.00000 0.00000 -0.00000 -0.00000 -0.00120 D103 0.00082 0.00000 0.00000 0.00000 0.00000 0.00082 D104 -3.14114 -0.00000 0.00000 -0.00000 -0.00000 -3.14115 D105 -3.14078 0.00000 0.00000 0.00000 0.00000 -3.14078 D106 0.00044 0.00000 0.00000 -0.00000 -0.00000 0.00044 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000014 0.000006 NO RMS Displacement 0.000003 0.000004 YES Predicted change in Energy=-1.211097D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.175724 5.357357 7.775165 2 9 0 0.039447 7.367815 1.070415 3 9 0 2.829072 10.167614 4.825046 4 8 0 2.569174 5.935564 5.052242 5 1 0 1.619624 5.752494 5.047902 6 7 0 4.946170 6.168434 1.651975 7 7 0 4.798963 8.214938 2.636065 8 7 0 4.641366 7.222426 3.555129 9 7 0 1.772988 7.738332 8.786676 10 7 0 0.083087 9.097198 16.079742 11 6 0 4.981699 7.522436 1.521321 12 6 0 4.720384 6.019756 2.946537 13 6 0 4.279576 7.531774 4.917463 14 6 0 2.759973 7.335103 5.157082 15 6 0 1.972626 8.099978 4.047857 16 6 0 1.291085 7.382831 3.062747 17 6 0 0.697460 8.074085 2.015376 18 6 0 0.724759 9.467974 1.939632 19 6 0 1.427047 10.159982 2.905569 20 6 0 2.046135 9.487035 3.924869 21 6 0 2.370490 7.854600 6.483708 22 6 0 2.086489 7.135468 7.626818 23 6 0 1.806260 5.512969 9.415985 24 6 0 1.626284 6.854230 9.786507 25 6 0 1.295650 7.315248 11.137500 26 6 0 1.202323 6.420534 12.213896 27 6 0 0.890382 6.872896 13.484825 28 6 0 0.665298 8.241039 13.701873 29 6 0 0.757354 9.145091 12.631495 30 6 0 1.069898 8.681468 11.365652 31 6 0 0.345400 8.711309 15.008046 32 1 0 5.156792 8.018851 0.576665 33 1 0 4.611068 5.090774 3.486786 34 1 0 1.257292 6.300164 3.066543 35 1 0 0.163403 9.958209 1.145385 36 1 0 2.317583 8.932553 6.595267 37 1 0 1.725691 4.634345 10.041601 38 1 0 1.378776 5.360164 12.066260 39 1 0 0.821063 6.176286 14.312911 40 1 0 0.583158 10.201983 12.801797 41 1 0 1.143617 9.372193 10.532947 42 1 0 4.565171 8.563845 5.111657 43 1 0 4.819199 6.868648 5.598065 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.318422 0.000000 3 F 5.680549 5.451434 0.000000 4 O 2.811305 4.930092 4.246105 0.000000 5 H 2.811289 4.574563 4.583199 0.967047 0.000000 6 N 6.769540 5.084551 5.526655 4.155256 4.771921 7 N 6.438751 5.081523 3.533420 4.000678 4.689221 8 N 5.231308 5.231883 3.683915 2.862052 3.676955 9 N 2.618089 7.917268 4.765631 4.222544 4.236213 10 N 9.345135 15.108692 11.634192 11.738071 11.629682 11 C 7.188298 4.965187 4.748197 4.561342 5.183919 12 C 5.498155 5.219988 4.930577 3.011443 3.755247 13 C 4.161820 5.727596 3.010009 2.343401 3.202842 14 C 3.332745 4.909499 2.852743 1.416370 1.953706 15 C 4.632067 3.624694 2.369101 2.459542 2.575923 16 C 5.204999 2.352915 3.636773 2.772397 2.589745 17 C 6.537664 1.350833 4.101327 4.159224 3.928916 18 C 7.283949 2.373996 3.639126 5.056493 4.926145 19 C 6.880312 3.617931 2.376999 4.874256 4.904348 20 C 5.647638 4.082377 1.373497 3.762644 3.922998 21 C 2.818159 5.913922 2.882966 2.402347 2.654090 22 C 1.786518 6.872466 4.194672 2.881180 2.963341 23 C 1.689085 8.729869 6.617295 4.450042 4.378625 24 C 2.566712 8.874237 6.086158 4.913884 4.865003 25 C 3.989131 10.145296 7.094678 6.368340 6.295266 26 C 4.666925 11.243967 8.442868 7.307035 7.209153 27 C 6.045592 12.453378 9.466016 8.649011 8.542176 28 C 6.761870 12.677064 9.337648 9.151835 9.055099 29 C 6.320020 11.718902 8.141144 8.427860 8.352491 30 C 5.016389 10.429737 6.934179 7.046060 6.985345 31 C 8.180077 14.005575 10.582199 10.572037 10.468176 32 H 8.233390 5.182168 5.299453 5.573746 6.135135 33 H 4.938842 5.650087 5.544434 2.708072 3.438560 34 H 4.889123 2.570516 4.529900 2.407689 2.087345 35 H 8.316926 2.594442 4.548576 6.101880 5.919312 36 H 3.767534 6.177564 2.218260 3.380261 3.604755 37 H 2.421159 9.528771 7.684202 5.224781 5.118451 38 H 4.364474 11.257579 8.811930 7.137547 7.033441 39 H 6.726654 13.318948 10.487248 9.427291 9.309012 40 H 7.160565 12.081120 8.286970 9.066542 8.999728 41 H 4.978907 9.735308 6.004464 6.624255 6.588970 42 H 4.804716 6.184198 2.380811 3.300817 4.072346 43 H 3.743224 6.602638 3.929548 2.496234 3.433040 6 7 8 9 10 6 N 0.000000 7 N 2.275583 0.000000 8 N 2.196769 1.361836 0.000000 9 N 7.964773 6.871223 5.988559 0.000000 10 N 15.504441 14.274114 13.459518 7.608620 0.000000 11 C 1.360754 1.324993 2.083796 7.945302 15.440981 12 C 1.322488 2.218422 1.350201 6.763717 14.263809 13 C 3.600896 2.437469 1.443102 4.614808 12.027366 14 C 4.292592 3.359631 2.473578 3.782947 11.383111 15 C 4.279378 3.161417 2.852201 4.756790 12.220109 16 C 4.101790 3.630381 3.390066 5.755169 13.184858 17 C 4.670663 4.150593 4.318629 6.864401 14.114908 18 C 5.365633 4.319057 4.795010 7.139499 14.159517 19 C 5.467008 3.902006 4.402614 6.369575 13.285126 20 C 4.958766 3.295043 3.464157 5.173948 12.318542 21 C 5.729129 4.564174 3.759401 2.382055 9.942843 22 C 6.694153 5.781903 4.807662 1.344246 8.905837 23 C 8.400507 7.888234 6.731248 2.312872 7.760264 24 C 8.812637 7.940167 6.932270 1.342692 6.856906 25 C 10.228229 9.238888 8.288232 2.435822 5.391791 26 C 11.208662 10.387038 9.351166 3.715923 4.833424 27 C 12.528448 11.609207 10.620307 4.858043 3.511814 28 C 12.954598 11.812705 10.945461 5.063483 2.593499 29 C 12.122562 10.821664 10.057963 4.218189 3.513878 30 C 10.756223 9.504171 8.711398 2.834600 4.834178 31 C 14.353324 13.158516 12.322395 6.456790 1.168867 32 H 2.150510 2.099433 3.125892 8.884430 16.347804 33 H 2.154107 3.243368 2.132962 6.569101 13.969130 34 H 3.952996 4.049088 3.541361 5.920657 13.362092 35 H 6.123225 5.171995 5.774385 8.118370 14.959372 36 H 6.243873 4.727314 4.191294 2.554412 9.745530 37 H 9.116509 8.781095 7.567936 3.348404 7.685984 38 H 11.037977 10.429573 9.303326 4.070228 5.634915 39 H 13.316000 12.503141 11.463813 5.821119 3.492567 40 H 12.634235 11.183178 10.528423 4.858649 3.495075 41 H 10.178170 8.778471 8.096030 2.472868 5.653962 42 H 4.225228 2.510966 2.056208 4.688659 11.860541 43 H 4.009744 3.253668 2.080955 4.494774 11.715918 11 12 13 14 15 11 C 0.000000 12 C 2.087480 0.000000 13 C 3.467974 2.522907 0.000000 14 C 4.264964 3.234170 1.550900 0.000000 15 C 3.971330 3.618067 2.530037 1.560554 0.000000 16 C 4.002014 3.692096 3.520403 2.558544 1.396151 17 C 4.347771 4.612076 4.641957 3.830192 2.399520 18 C 4.699111 5.372996 5.025243 4.363853 2.805921 19 C 4.637709 5.290484 4.369453 3.850447 2.417870 20 C 4.272497 4.486732 3.129944 2.580451 1.394438 21 C 5.617298 4.626039 2.490371 1.476994 2.480298 22 C 6.768241 5.485185 3.508176 2.567691 3.708397 23 C 8.743402 7.113558 5.516300 4.729482 5.961299 24 C 8.945313 7.553476 5.586288 4.790415 5.882512 25 C 10.300524 8.972122 6.902142 6.157113 7.164994 26 C 11.394254 9.920752 7.996391 7.284321 8.372460 27 C 12.660419 11.245100 9.236907 8.547533 9.577753 28 C 12.942703 11.707053 9.525331 8.844312 9.743153 29 C 11.996419 10.921160 8.632214 7.946911 8.732010 30 C 10.656284 9.554698 7.294036 6.573842 7.396159 31 C 14.310851 13.109727 10.894444 10.235507 11.097177 32 H 1.081416 3.130994 4.455253 5.214640 4.711122 33 H 3.148555 1.080197 2.848720 3.354616 4.041223 34 H 4.213416 3.476498 3.751929 2.774797 2.171177 35 H 5.412051 6.286624 6.087613 5.451290 3.892384 36 H 5.901768 5.250816 2.937111 2.194523 2.702124 37 H 9.567541 7.824799 6.416714 5.676475 6.927955 38 H 11.351309 9.735027 8.014726 7.317434 8.494353 39 H 13.518424 12.017639 10.103123 9.430347 10.507046 40 H 12.400656 11.477535 9.108031 8.449804 9.109364 41 H 9.968043 9.032481 6.689921 5.971790 6.660494 42 H 3.761454 3.344282 1.088322 2.184173 2.840446 43 H 4.132032 2.785854 1.092772 2.156957 3.467319 16 17 18 19 20 16 C 0.000000 17 C 1.388239 0.000000 18 C 2.435145 1.396212 0.000000 19 C 2.784916 2.382375 1.380260 0.000000 20 C 2.396045 2.731578 2.384861 1.369343 0.000000 21 C 3.618102 4.776317 5.095099 4.359811 3.052493 22 C 4.639462 5.856509 6.295949 5.645595 4.385878 23 C 6.642697 7.909347 8.526872 8.007750 6.782559 24 C 6.752832 7.920937 8.319727 7.636427 6.439468 25 C 8.075038 9.173158 9.463663 8.710596 7.569805 26 C 9.202034 10.344029 10.727322 10.033889 8.878255 27 C 10.442237 11.533792 11.834413 11.091150 9.978089 28 C 10.692013 11.687735 11.826209 10.991942 9.952338 29 C 9.744299 10.670175 10.696787 9.801639 8.808134 30 C 8.406760 9.377382 9.465070 8.595729 7.547664 31 C 12.056092 13.013051 13.095797 12.236771 11.239710 32 H 4.639915 4.685998 4.858040 4.890730 4.800231 33 H 4.056553 5.136294 6.054499 6.014372 5.108611 34 H 1.083201 2.136623 3.404194 3.866902 3.393397 35 H 3.403015 2.142901 1.089165 2.176179 3.390017 36 H 3.991745 4.933272 4.949616 3.989174 2.740832 37 H 7.513153 8.792575 9.487241 9.030217 7.814455 38 H 9.228333 10.433113 10.947622 10.342091 9.151977 39 H 11.324437 12.443725 12.804003 12.098120 10.971476 40 H 10.163556 10.994903 10.887857 9.932232 9.025038 41 H 7.731959 8.627466 8.604049 7.673189 6.670414 42 H 4.038869 4.978555 5.062406 4.154792 2.933647 43 H 4.374908 5.592627 6.074955 5.439588 4.164784 21 22 23 24 25 21 C 0.000000 22 C 1.380040 0.000000 23 C 3.794712 2.431491 0.000000 24 C 3.530307 2.226014 1.403090 0.000000 25 C 4.806658 3.603142 2.544121 1.465278 0.000000 26 C 6.021313 4.725903 3.002786 2.502009 1.402801 27 C 7.222887 5.984635 4.386764 3.770869 2.422778 28 C 7.426905 6.336274 5.207015 4.263429 2.798293 29 C 6.485588 5.554455 4.963066 3.754602 2.422831 30 C 5.119436 4.171624 3.792469 2.478318 1.403415 31 C 8.803367 7.745785 6.605653 5.688046 4.222924 32 H 6.533270 7.740271 9.779523 9.931869 11.266531 33 H 4.651931 5.262522 6.572716 7.190633 8.629815 34 H 3.915674 4.709714 6.421561 6.752856 8.134631 35 H 6.147690 7.326329 9.532154 9.297510 10.397576 36 H 1.085001 2.084951 4.462226 3.870573 4.928682 37 H 4.841943 3.495278 1.081604 2.236704 2.927998 38 H 6.194400 4.833343 2.688876 2.736926 2.166070 39 H 8.155604 6.872057 5.038898 4.647184 3.406714 40 H 6.973020 6.200316 5.911561 4.624665 3.407457 41 H 4.494957 3.786493 4.071894 2.670258 2.149331 42 H 2.683687 3.809221 5.953711 5.780490 6.968468 43 H 2.784357 3.413904 5.048978 5.266684 6.580288 26 27 28 29 30 26 C 0.000000 27 C 1.384630 0.000000 28 C 2.411786 1.403420 0.000000 29 C 2.792060 2.430790 1.404099 0.000000 30 C 2.418446 2.791784 2.411558 1.383832 0.000000 31 C 3.713387 2.448871 1.424632 2.450687 3.713869 32 H 12.394256 13.643169 13.874220 12.881863 11.556124 33 H 9.463099 10.815741 11.394792 10.719809 9.354651 34 H 9.148310 10.440462 10.827174 9.991589 8.636025 35 H 11.666466 12.740072 12.683295 11.530163 10.339518 36 H 6.254841 7.331105 7.328854 6.238232 4.937239 37 H 2.860637 4.191019 5.246929 5.290752 4.308408 38 H 1.085042 2.130543 3.388764 3.877026 3.408419 39 H 2.147296 1.084341 2.158896 3.412480 3.876105 40 H 3.876642 3.412292 2.159209 1.084604 2.147415 41 H 3.397253 3.876107 3.398587 2.145852 1.084404 42 H 8.145203 9.299104 9.439546 8.448981 7.165418 43 H 7.553265 8.811164 9.209238 8.435041 7.113974 31 32 33 34 35 31 C 0.000000 32 H 15.228058 0.000000 33 H 12.807952 4.164162 0.000000 34 H 12.216573 4.935533 3.589852 0.000000 35 H 13.919815 5.386881 6.996842 4.274194 0.000000 36 H 8.643686 6.717107 5.448118 4.528309 5.949258 37 H 6.572093 10.621316 7.176303 7.186500 10.484605 38 H 4.577351 12.383570 9.172113 9.049490 11.911535 39 H 2.671294 14.521640 11.521608 11.255506 13.715655 40 H 2.673233 13.233973 11.363007 10.509701 11.666514 41 H 4.593521 10.819642 8.944392 8.074495 9.456772 42 H 10.759495 4.605777 3.834649 4.499867 6.086963 43 H 10.581022 5.162499 2.767969 4.406696 7.144802 36 37 38 39 40 36 H 0.000000 37 H 5.540952 0.000000 38 H 6.601143 2.178625 0.000000 39 H 8.330583 4.630337 2.454494 0.000000 40 H 6.568158 6.318437 4.961575 4.306541 0.000000 41 H 4.132409 4.798691 4.301480 4.960443 2.479989 42 H 2.718215 6.914330 8.293563 10.216744 8.813522 43 H 3.392963 5.857210 7.479945 9.613167 8.997161 41 42 43 41 H 0.000000 42 H 6.461489 0.000000 43 H 6.643094 1.781802 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): 0.3450179 0.0570255 0.0542938 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2809.4503706086 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-17377.chk" B after Tr= -0.000002 0.000001 -0.000000 Rot= 1.000000 -0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37002432. Iteration 1 A*A^-1 deviation from unit magnitude is 2.89D-15 for 194. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3328 1160. Iteration 1 A^-1*A deviation from unit magnitude is 2.89D-15 for 194. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2490 1730. Error on total polarization charges = 0.00971 SCF Done: E(RM06L) = -1754.61736568 A.U. after 4 cycles NFock= 4 Conv=0.67D-08 -V/T= 2.0065 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000001263 0.000000127 0.000000184 2 9 0.000002075 0.000000163 -0.000000607 3 9 0.000001986 -0.000000988 -0.000000538 4 8 -0.000000092 -0.000000610 0.000000363 5 1 -0.000000394 -0.000000046 0.000000155 6 7 0.000000906 -0.000002472 0.000001231 7 7 0.000001102 -0.000002292 0.000000715 8 7 0.000001527 -0.000001990 0.000001068 9 7 -0.000000532 0.000000875 -0.000000316 10 7 -0.000002520 0.000002872 -0.000001034 11 6 0.000002575 -0.000002525 0.000001125 12 6 0.000000344 -0.000002058 0.000001234 13 6 0.000000685 -0.000001546 0.000000728 14 6 0.000000632 -0.000000583 0.000000180 15 6 0.000001102 -0.000000146 -0.000000509 16 6 0.000001311 -0.000000206 -0.000000233 17 6 0.000002065 -0.000000024 -0.000000611 18 6 0.000003079 0.000000385 -0.000000606 19 6 0.000002658 -0.000001970 -0.000000865 20 6 0.000002157 0.000000153 -0.000000243 21 6 0.000000361 -0.000000104 -0.000000251 22 6 -0.000000694 0.000000129 0.000000096 23 6 -0.000002249 0.000000591 0.000000571 24 6 -0.000001354 0.000000605 0.000000184 25 6 -0.000001698 0.000001332 -0.000000221 26 6 -0.000002571 0.000001533 -0.000000029 27 6 -0.000002770 0.000001969 -0.000000328 28 6 -0.000002120 0.000002135 -0.000000660 29 6 -0.000001247 0.000001804 -0.000000766 30 6 -0.000001046 0.000001460 -0.000000598 31 6 -0.000002330 0.000002516 -0.000000885 32 1 0.000002545 -0.000002812 0.000000981 33 1 -0.000000090 -0.000002009 0.000001381 34 1 0.000000705 -0.000000238 -0.000000110 35 1 0.000003394 -0.000000089 -0.000001099 36 1 0.000000836 -0.000000056 -0.000000163 37 1 -0.000002748 0.000000682 0.000000529 38 1 -0.000003051 0.000001330 0.000000110 39 1 -0.000003443 0.000002120 -0.000000199 40 1 -0.000000739 0.000001992 -0.000001071 41 1 -0.000000349 0.000001266 -0.000000758 42 1 0.000001167 -0.000001577 0.000000707 43 1 0.000000092 -0.000001699 0.000001158 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003443 RMS 0.000001429 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000915 RMS 0.000000136 Search for a local minimum. Step number 36 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 36 DE= 1.23D-11 DEPred=-1.21D-11 R=-1.01D+00 Trust test=-1.01D+00 RLast= 2.68D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 0 0 0 0 ITU= 0 0 0 0 0 0 0 1 1 1 0 1 0 -1 1 0 Eigenvalues --- 0.00244 0.00564 0.00675 0.00955 0.01145 Eigenvalues --- 0.01248 0.01522 0.01582 0.01679 0.01800 Eigenvalues --- 0.01805 0.01829 0.01979 0.02040 0.02046 Eigenvalues --- 0.02061 0.02120 0.02127 0.02138 0.02170 Eigenvalues --- 0.02172 0.02191 0.02206 0.02212 0.02247 Eigenvalues --- 0.02273 0.02288 0.02384 0.02439 0.02455 Eigenvalues --- 0.02466 0.03008 0.03623 0.04617 0.05315 Eigenvalues --- 0.05525 0.05862 0.06582 0.07104 0.07530 Eigenvalues --- 0.08501 0.08559 0.09192 0.12652 0.13554 Eigenvalues --- 0.15208 0.15366 0.15869 0.15983 0.15998 Eigenvalues --- 0.16002 0.16005 0.16035 0.16052 0.16167 Eigenvalues --- 0.16414 0.17514 0.20337 0.21446 0.22121 Eigenvalues --- 0.22920 0.23162 0.23322 0.23625 0.23945 Eigenvalues --- 0.24040 0.24187 0.24638 0.24943 0.24972 Eigenvalues --- 0.25048 0.25133 0.25895 0.26093 0.26268 Eigenvalues --- 0.26785 0.30693 0.32181 0.33809 0.34082 Eigenvalues --- 0.34281 0.34647 0.34858 0.35029 0.35110 Eigenvalues --- 0.35146 0.35185 0.35284 0.35487 0.35672 Eigenvalues --- 0.35849 0.36325 0.36897 0.37853 0.39634 Eigenvalues --- 0.40478 0.41376 0.41629 0.41828 0.42318 Eigenvalues --- 0.43277 0.43881 0.44474 0.45047 0.45418 Eigenvalues --- 0.45840 0.46528 0.46674 0.46914 0.48972 Eigenvalues --- 0.49064 0.50902 0.51191 0.51538 0.52308 Eigenvalues --- 0.53104 0.54116 0.54616 0.55274 0.56126 Eigenvalues --- 0.59040 0.65821 1.22442 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 36 35 34 33 32 31 30 29 28 27 RFO step: Lambda=-1.68005477D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.43812601D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000307 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 3.37603 0.00000 0.00000 0.00000 0.00000 3.37603 R2 3.19191 0.00000 0.00000 0.00000 0.00000 3.19191 R3 2.55270 -0.00000 0.00000 -0.00000 -0.00000 2.55270 R4 2.59553 -0.00000 0.00000 -0.00000 -0.00000 2.59553 R5 1.82745 0.00000 0.00000 0.00000 0.00000 1.82745 R6 2.67655 0.00000 0.00000 0.00000 0.00000 2.67655 R7 2.57145 -0.00000 0.00000 0.00000 0.00000 2.57145 R8 2.49914 0.00000 0.00000 -0.00000 -0.00000 2.49914 R9 2.57350 -0.00000 0.00000 0.00000 0.00000 2.57350 R10 2.50387 -0.00000 0.00000 -0.00000 -0.00000 2.50387 R11 2.55151 -0.00000 0.00000 0.00000 0.00000 2.55151 R12 2.72707 -0.00000 0.00000 -0.00000 -0.00000 2.72707 R13 2.54026 0.00000 0.00000 -0.00000 -0.00000 2.54026 R14 2.53732 0.00000 0.00000 0.00000 0.00000 2.53732 R15 2.20884 0.00000 0.00000 0.00000 0.00000 2.20884 R16 2.04358 0.00000 0.00000 0.00000 0.00000 2.04358 R17 2.04128 0.00000 0.00000 0.00000 0.00000 2.04128 R18 2.93078 -0.00000 0.00000 -0.00000 -0.00000 2.93078 R19 2.05663 0.00000 0.00000 0.00000 0.00000 2.05663 R20 2.06504 0.00000 0.00000 0.00000 0.00000 2.06504 R21 2.94902 0.00000 0.00000 0.00000 0.00000 2.94902 R22 2.79111 0.00000 0.00000 0.00000 0.00000 2.79112 R23 2.63834 -0.00000 0.00000 -0.00000 -0.00000 2.63834 R24 2.63511 -0.00000 0.00000 -0.00000 -0.00000 2.63511 R25 2.62339 -0.00000 0.00000 -0.00000 -0.00000 2.62339 R26 2.04695 -0.00000 0.00000 -0.00000 -0.00000 2.04695 R27 2.63846 -0.00000 0.00000 -0.00000 -0.00000 2.63846 R28 2.60831 -0.00000 0.00000 -0.00000 -0.00000 2.60831 R29 2.05822 -0.00000 0.00000 -0.00000 -0.00000 2.05822 R30 2.58768 -0.00000 0.00000 -0.00000 -0.00000 2.58768 R31 2.60790 0.00000 0.00000 0.00000 0.00000 2.60790 R32 2.05035 0.00000 0.00000 0.00000 0.00000 2.05035 R33 2.65146 0.00000 0.00000 -0.00000 -0.00000 2.65145 R34 2.04393 0.00000 0.00000 0.00000 0.00000 2.04394 R35 2.76897 0.00000 0.00000 0.00000 0.00000 2.76897 R36 2.65091 0.00000 0.00000 0.00000 0.00000 2.65091 R37 2.65207 0.00000 0.00000 0.00000 0.00000 2.65207 R38 2.61657 0.00000 0.00000 -0.00000 -0.00000 2.61657 R39 2.05043 0.00000 0.00000 0.00000 0.00000 2.05043 R40 2.65208 0.00000 0.00000 0.00000 0.00000 2.65208 R41 2.04911 0.00000 0.00000 0.00000 0.00000 2.04911 R42 2.65336 -0.00000 0.00000 -0.00000 -0.00000 2.65336 R43 2.69216 -0.00000 0.00000 -0.00000 -0.00000 2.69216 R44 2.61506 0.00000 0.00000 0.00000 0.00000 2.61506 R45 2.04961 0.00000 0.00000 0.00000 0.00000 2.04961 R46 2.04923 0.00000 0.00000 0.00000 0.00000 2.04923 A1 1.54884 0.00000 0.00000 0.00000 0.00000 1.54884 A2 1.89617 -0.00000 0.00000 -0.00000 -0.00000 1.89617 A3 1.78269 0.00000 0.00000 0.00000 0.00000 1.78269 A4 1.77505 0.00000 0.00000 0.00000 0.00000 1.77505 A5 1.91581 -0.00000 0.00000 -0.00000 -0.00000 1.91581 A6 2.10585 0.00000 0.00000 -0.00000 -0.00000 2.10585 A7 2.25380 -0.00000 0.00000 0.00000 0.00000 2.25380 A8 1.95270 0.00000 0.00000 0.00000 0.00000 1.95270 A9 2.02158 -0.00000 0.00000 -0.00000 -0.00000 2.02158 A10 2.14702 0.00000 0.00000 0.00000 0.00000 2.14702 A11 2.11453 0.00000 0.00000 0.00000 0.00000 2.11453 A12 1.92952 -0.00000 0.00000 0.00000 0.00000 1.92952 A13 2.21873 -0.00000 0.00000 -0.00000 -0.00000 2.21873 A14 2.13493 0.00000 0.00000 0.00000 0.00000 2.13493 A15 1.94369 -0.00000 0.00000 0.00000 0.00000 1.94369 A16 1.88172 0.00000 0.00000 0.00000 0.00000 1.88172 A17 1.91143 0.00000 0.00000 0.00000 0.00000 1.91143 A18 1.92816 -0.00000 0.00000 -0.00000 -0.00000 1.92816 A19 1.88669 0.00000 0.00000 -0.00000 -0.00000 1.88669 A20 1.91213 -0.00000 0.00000 -0.00000 -0.00000 1.91213 A21 1.81920 -0.00000 0.00000 -0.00000 -0.00000 1.81920 A22 1.94306 -0.00000 0.00000 -0.00000 -0.00000 1.94306 A23 1.95898 0.00000 0.00000 0.00000 0.00000 1.95898 A24 1.89903 0.00000 0.00000 -0.00000 -0.00000 1.89903 A25 1.93109 -0.00000 0.00000 0.00000 0.00000 1.93109 A26 1.91027 -0.00000 0.00000 -0.00000 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0.00000 -0.00000 -0.00000 2.00701 A46 1.96749 -0.00000 0.00000 -0.00000 -0.00000 1.96749 A47 2.18602 0.00000 0.00000 0.00000 0.00000 2.18602 A48 2.12821 0.00000 0.00000 0.00000 0.00000 2.12821 A49 1.95267 -0.00000 0.00000 -0.00000 -0.00000 1.95267 A50 2.09826 0.00000 0.00000 0.00000 0.00000 2.09826 A51 2.23221 0.00000 0.00000 0.00000 0.00000 2.23222 A52 2.00290 -0.00000 0.00000 0.00000 0.00000 2.00290 A53 2.09908 -0.00000 0.00000 -0.00000 -0.00000 2.09908 A54 2.18119 0.00000 0.00000 0.00000 0.00000 2.18119 A55 2.11977 0.00000 0.00000 0.00000 0.00000 2.11977 A56 2.08573 -0.00000 0.00000 -0.00000 -0.00000 2.08573 A57 2.07768 -0.00000 0.00000 -0.00000 -0.00000 2.07768 A58 2.10706 -0.00000 0.00000 0.00000 0.00000 2.10706 A59 2.10375 -0.00000 0.00000 -0.00000 -0.00000 2.10375 A60 2.07237 0.00000 0.00000 0.00000 0.00000 2.07237 A61 2.09045 0.00000 0.00000 0.00000 0.00000 2.09045 A62 2.10074 -0.00000 0.00000 0.00000 0.00000 2.10074 A63 2.09199 -0.00000 0.00000 -0.00000 -0.00000 2.09199 A64 2.09355 0.00000 0.00000 -0.00000 -0.00000 2.09355 A65 2.09395 -0.00000 0.00000 0.00000 0.00000 2.09395 A66 2.09569 -0.00000 0.00000 0.00000 0.00000 2.09569 A67 2.09027 0.00000 0.00000 0.00000 0.00000 2.09027 A68 2.09115 -0.00000 0.00000 -0.00000 -0.00000 2.09115 A69 2.10177 -0.00000 0.00000 -0.00000 -0.00000 2.10177 A70 2.10736 -0.00000 0.00000 0.00000 0.00000 2.10736 A71 2.07637 -0.00000 0.00000 -0.00000 -0.00000 2.07637 A72 2.09945 0.00000 0.00000 0.00000 0.00000 2.09945 A73 3.14162 0.00000 0.00000 0.00000 0.00000 3.14162 A74 3.14176 -0.00000 0.00000 0.00000 0.00000 3.14176 D1 -0.01463 0.00000 0.00000 0.00000 0.00000 -0.01463 D2 3.06954 0.00000 0.00000 0.00000 0.00000 3.06954 D3 0.00537 -0.00000 0.00000 -0.00000 -0.00000 0.00536 D4 3.13754 -0.00000 0.00000 -0.00000 -0.00000 3.13754 D5 -2.98226 0.00000 0.00000 -0.00000 -0.00000 -2.98226 D6 -0.93788 -0.00000 0.00000 -0.00000 -0.00000 -0.93788 D7 1.21037 0.00000 0.00000 -0.00000 -0.00000 1.21036 D8 0.00320 -0.00000 0.00000 -0.00001 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-3.06631 -0.00000 0.00000 -0.00000 -0.00000 -3.06631 D28 -0.01622 -0.00000 0.00000 -0.00000 -0.00000 -0.01623 D29 3.13137 0.00000 0.00000 0.00000 0.00000 3.13137 D30 1.18761 -0.00000 0.00000 -0.00000 -0.00000 1.18761 D31 -0.88702 -0.00000 0.00000 -0.00000 -0.00000 -0.88702 D32 -2.98628 0.00000 0.00000 -0.00000 -0.00000 -2.98628 D33 -3.00492 -0.00000 0.00000 -0.00000 -0.00000 -3.00493 D34 1.20363 0.00000 0.00000 -0.00000 -0.00000 1.20362 D35 -0.89563 0.00000 0.00000 -0.00000 -0.00000 -0.89564 D36 -0.91288 -0.00000 0.00000 -0.00000 -0.00000 -0.91288 D37 -2.98751 -0.00000 0.00000 -0.00000 -0.00000 -2.98751 D38 1.19641 0.00000 0.00000 -0.00000 -0.00000 1.19641 D39 -0.08391 0.00000 0.00000 0.00000 0.00000 -0.08390 D40 -3.10298 0.00000 0.00000 0.00000 0.00000 -3.10298 D41 1.91132 0.00000 0.00000 0.00000 0.00000 1.91132 D42 -1.10775 0.00000 0.00000 0.00000 0.00000 -1.10775 D43 -2.25978 -0.00000 0.00000 0.00000 0.00000 -2.25978 D44 1.00433 0.00000 0.00000 0.00000 0.00000 1.00433 D45 0.20840 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0.00000 0.00000 0.00000 -3.14138 D101 3.14039 -0.00000 0.00000 -0.00000 -0.00000 3.14039 D102 -0.00120 0.00000 0.00000 0.00000 0.00000 -0.00120 D103 0.00082 0.00000 0.00000 -0.00000 -0.00000 0.00082 D104 -3.14115 0.00000 0.00000 0.00000 0.00000 -3.14114 D105 -3.14078 -0.00000 0.00000 -0.00000 -0.00000 -3.14078 D106 0.00044 0.00000 0.00000 0.00000 0.00000 0.00044 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000015 0.000006 NO RMS Displacement 0.000003 0.000004 YES Predicted change in Energy=-1.454123D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.175732 5.357356 7.775167 2 9 0 0.039443 7.367819 1.070415 3 9 0 2.829073 10.167615 4.825044 4 8 0 2.569175 5.935565 5.052239 5 1 0 1.619625 5.752494 5.047902 6 7 0 4.946172 6.168430 1.651977 7 7 0 4.798959 8.214936 2.636061 8 7 0 4.641365 7.222425 3.555128 9 7 0 1.772989 7.738330 8.786676 10 7 0 0.083084 9.097200 16.079741 11 6 0 4.981704 7.522431 1.521320 12 6 0 4.720383 6.019754 2.946539 13 6 0 4.279575 7.531777 4.917462 14 6 0 2.759973 7.335104 5.157081 15 6 0 1.972624 8.099980 4.047856 16 6 0 1.291083 7.382834 3.062747 17 6 0 0.697458 8.074087 2.015376 18 6 0 0.724757 9.467976 1.939633 19 6 0 1.427047 10.159981 2.905569 20 6 0 2.046135 9.487037 3.924870 21 6 0 2.370490 7.854600 6.483708 22 6 0 2.086490 7.135467 7.626819 23 6 0 1.806263 5.512967 9.415987 24 6 0 1.626286 6.854228 9.786509 25 6 0 1.295651 7.315247 11.137501 26 6 0 1.202323 6.420533 12.213897 27 6 0 0.890381 6.872896 13.484826 28 6 0 0.665296 8.241039 13.701873 29 6 0 0.757353 9.145091 12.631495 30 6 0 1.069899 8.681467 11.365652 31 6 0 0.345397 8.711310 15.008045 32 1 0 5.156799 8.018845 0.576664 33 1 0 4.611067 5.090774 3.486789 34 1 0 1.257289 6.300167 3.066543 35 1 0 0.163402 9.958214 1.145387 36 1 0 2.317580 8.932553 6.595267 37 1 0 1.725695 4.634343 10.041604 38 1 0 1.378777 5.360163 12.066262 39 1 0 0.821061 6.176287 14.312912 40 1 0 0.583158 10.201983 12.801796 41 1 0 1.143618 9.372192 10.532946 42 1 0 4.565169 8.563848 5.111653 43 1 0 4.819199 6.868652 5.598066 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.318427 0.000000 3 F 5.680552 5.451434 0.000000 4 O 2.811309 4.930093 4.246106 0.000000 5 H 2.811292 4.574565 4.583200 0.967047 0.000000 6 N 6.769537 5.084559 5.526657 4.155253 4.771921 7 N 6.438749 5.081520 3.533419 4.000673 4.689217 8 N 5.231306 5.231885 3.683915 2.862049 3.676954 9 N 2.618089 7.917269 4.765634 4.222546 4.236213 10 N 9.345136 15.108690 11.634194 11.738074 11.629681 11 C 7.188298 4.965196 4.748200 4.561341 5.183920 12 C 5.498152 5.219992 4.930577 3.011438 3.755244 13 C 4.161820 5.727597 3.010007 2.343401 3.202842 14 C 3.332747 4.909499 2.852743 1.416370 1.953706 15 C 4.632071 3.624694 2.369101 2.459542 2.575925 16 C 5.205004 2.352915 3.636772 2.772398 2.589747 17 C 6.537669 1.350832 4.101327 4.159224 3.928919 18 C 7.283954 2.373995 3.639126 5.056493 4.926148 19 C 6.880314 3.617928 2.376998 4.874253 4.904347 20 C 5.647641 4.082377 1.373497 3.762644 3.922999 21 C 2.818160 5.913922 2.882968 2.402347 2.654088 22 C 1.786519 6.872468 4.194675 2.881182 2.963341 23 C 1.689086 8.729873 6.617299 4.450047 4.378627 24 C 2.566712 8.874240 6.086162 4.913887 4.865003 25 C 3.989132 10.145297 7.094682 6.368344 6.295266 26 C 4.666926 11.243968 8.442872 7.307039 7.209154 27 C 6.045593 12.453378 9.466020 8.649015 8.542177 28 C 6.761871 12.677063 9.337651 9.151838 9.055099 29 C 6.320020 11.718901 8.141146 8.427862 8.352491 30 C 5.016390 10.429736 6.934182 7.046061 6.985345 31 C 8.180078 14.005574 10.582202 10.572040 10.468176 32 H 8.233391 5.182177 5.299458 5.573744 6.135137 33 H 4.938837 5.650092 5.544434 2.708067 3.438557 34 H 4.889128 2.570517 4.529899 2.407689 2.087347 35 H 8.316931 2.594442 4.548575 6.101880 5.919315 36 H 3.767535 6.177562 2.218264 3.380261 3.604754 37 H 2.421160 9.528775 7.684207 5.224786 5.118454 38 H 4.364476 11.257582 8.811935 7.137553 7.033443 39 H 6.726656 13.318949 10.487252 9.427296 9.309013 40 H 7.160565 12.081117 8.286971 9.066543 8.999726 41 H 4.978907 9.735307 6.004466 6.624256 6.588968 42 H 4.804717 6.184196 2.380807 3.300817 4.072346 43 H 3.743222 6.602640 3.929545 2.496235 3.433040 6 7 8 9 10 6 N 0.000000 7 N 2.275583 0.000000 8 N 2.196769 1.361836 0.000000 9 N 7.964773 6.871224 5.988559 0.000000 10 N 15.504441 14.274117 13.459519 7.608620 0.000000 11 C 1.360754 1.324993 2.083796 7.945304 15.440984 12 C 1.322488 2.218422 1.350201 6.763715 14.263808 13 C 3.600896 2.437469 1.443102 4.614809 12.027368 14 C 4.292592 3.359629 2.473578 3.782948 11.383112 15 C 4.279382 3.161415 2.852203 4.756791 12.220109 16 C 4.101796 3.630379 3.390069 5.755170 13.184857 17 C 4.670671 4.150590 4.318631 6.864402 14.114907 18 C 5.365640 4.319055 4.795012 7.139501 14.159516 19 C 5.467012 3.902003 4.402613 6.369575 13.285125 20 C 4.958771 3.295043 3.464159 5.173949 12.318541 21 C 5.729130 4.564175 3.759402 2.382056 9.942844 22 C 6.694152 5.781903 4.807662 1.344246 8.905837 23 C 8.400506 7.888235 6.731249 2.312873 7.760264 24 C 8.812637 7.940169 6.932271 1.342693 6.856907 25 C 10.228229 9.238890 8.288233 2.435822 5.391791 26 C 11.208663 10.387041 9.351168 3.715924 4.833424 27 C 12.528449 11.609210 10.620309 4.858043 3.511814 28 C 12.954598 11.812707 10.945462 5.063483 2.593499 29 C 12.122562 10.821666 10.057963 4.218189 3.513878 30 C 10.756223 9.504172 8.711398 2.834600 4.834178 31 C 14.353325 13.158518 12.322396 6.456790 1.168867 32 H 2.150510 2.099433 3.125892 8.884433 16.347808 33 H 2.154107 3.243368 2.132962 6.569098 13.969128 34 H 3.953000 4.049083 3.541362 5.920658 13.362092 35 H 6.123233 5.171993 5.774387 8.118372 14.959370 36 H 6.243876 4.727317 4.191295 2.554412 9.745529 37 H 9.116509 8.781096 7.567937 3.348405 7.685985 38 H 11.037978 10.429577 9.303328 4.070229 5.634916 39 H 13.316001 12.503144 11.463815 5.821119 3.492567 40 H 12.634235 11.183179 10.528422 4.858648 3.495075 41 H 10.178169 8.778471 8.096029 2.472867 5.653962 42 H 4.225228 2.510967 2.056208 4.688661 11.860544 43 H 4.009744 3.253669 2.080955 4.494772 11.715918 11 12 13 14 15 11 C 0.000000 12 C 2.087480 0.000000 13 C 3.467974 2.522907 0.000000 14 C 4.264966 3.234169 1.550900 0.000000 15 C 3.971336 3.618069 2.530038 1.560555 0.000000 16 C 4.002021 3.692099 3.520403 2.558545 1.396151 17 C 4.347779 4.612080 4.641958 3.830193 2.399521 18 C 4.699120 5.373000 5.025243 4.363853 2.805921 19 C 4.637716 5.290484 4.369449 3.850445 2.417867 20 C 4.272504 4.486735 3.129942 2.580450 1.394438 21 C 5.617301 4.626038 2.490371 1.476994 2.480298 22 C 6.768243 5.485183 3.508176 2.567692 3.708399 23 C 8.743405 7.113557 5.516303 4.729485 5.961303 24 C 8.945315 7.553474 5.586290 4.790417 5.882515 25 C 10.300527 8.972121 6.902143 6.157115 7.164996 26 C 11.394257 9.920752 7.996394 7.284324 8.372463 27 C 12.660422 11.245100 9.236910 8.547535 9.577755 28 C 12.942706 11.707052 9.525332 8.844313 9.743154 29 C 11.996422 10.921159 8.632215 7.946911 8.732009 30 C 10.656287 9.554696 7.294036 6.573842 7.396159 31 C 14.310853 13.109726 10.894445 10.235508 11.097177 32 H 1.081416 3.130994 4.455253 5.214642 4.711128 33 H 3.148555 1.080197 2.848720 3.354615 4.041225 34 H 4.213420 3.476500 3.751930 2.774797 2.171177 35 H 5.412061 6.286628 6.087613 5.451291 3.892383 36 H 5.901773 5.250817 2.937112 2.194523 2.702123 37 H 9.567543 7.824798 6.416717 5.676478 6.927959 38 H 11.351312 9.735027 8.014730 7.317437 8.494356 39 H 13.518427 12.017640 10.103127 9.430349 10.507048 40 H 12.400658 11.477533 9.108031 8.449804 9.109362 41 H 9.968045 9.032479 6.689919 5.971789 6.660493 42 H 3.761454 3.344283 1.088322 2.184172 2.840444 43 H 4.132032 2.785855 1.092772 2.156956 3.467320 16 17 18 19 20 16 C 0.000000 17 C 1.388239 0.000000 18 C 2.435144 1.396212 0.000000 19 C 2.784912 2.382372 1.380259 0.000000 20 C 2.396045 2.731579 2.384862 1.369342 0.000000 21 C 3.618101 4.776317 5.095099 4.359810 3.052492 22 C 4.639463 5.856510 6.295951 5.645596 4.385879 23 C 6.642701 7.909351 8.526877 8.007751 6.782561 24 C 6.752834 7.920940 8.319730 7.636428 6.439470 25 C 8.075039 9.173160 9.463665 8.710596 7.569805 26 C 9.202036 10.344031 10.727325 10.033890 8.878257 27 C 10.442238 11.533793 11.834415 11.091150 9.978089 28 C 10.692013 11.687735 11.826209 10.991942 9.952338 29 C 9.744299 10.670174 10.696786 9.801638 8.808133 30 C 8.406759 9.377382 9.465070 8.595729 7.547663 31 C 12.056091 13.013050 13.095796 12.236770 11.239708 32 H 4.639922 4.686008 4.858051 4.890738 4.800240 33 H 4.056556 5.136298 6.054502 6.014372 5.108613 34 H 1.083201 2.136623 3.404194 3.866898 3.393397 35 H 3.403015 2.142902 1.089164 2.176178 3.390017 36 H 3.991744 4.933271 4.949615 3.989173 2.740831 37 H 7.513158 8.792579 9.487245 9.030219 7.814458 38 H 9.228336 10.433116 10.947625 10.342093 9.151980 39 H 11.324438 12.443727 12.804005 12.098120 10.971477 40 H 10.163554 10.994901 10.887856 9.932231 9.025035 41 H 7.731958 8.627465 8.604049 7.673189 6.670412 42 H 4.038868 4.978553 5.062403 4.154787 2.933644 43 H 4.374909 5.592629 6.074955 5.439585 4.164782 21 22 23 24 25 21 C 0.000000 22 C 1.380040 0.000000 23 C 3.794714 2.431492 0.000000 24 C 3.530308 2.226015 1.403089 0.000000 25 C 4.806659 3.603143 2.544121 1.465278 0.000000 26 C 6.021315 4.725904 3.002786 2.502009 1.402801 27 C 7.222889 5.984636 4.386765 3.770870 2.422778 28 C 7.426906 6.336274 5.207016 4.263429 2.798293 29 C 6.485588 5.554455 4.963066 3.754603 2.422831 30 C 5.119436 4.171624 3.792469 2.478319 1.403415 31 C 8.803368 7.745786 6.605653 5.688047 4.222924 32 H 6.533273 7.740273 9.779526 9.931872 11.266534 33 H 4.651929 5.262519 6.572713 7.190630 8.629812 34 H 3.915673 4.709715 6.421565 6.752858 8.134632 35 H 6.147691 7.326331 9.532158 9.297513 10.397577 36 H 1.085001 2.084951 4.462227 3.870574 4.928683 37 H 4.841946 3.495279 1.081604 2.236704 2.927998 38 H 6.194403 4.833345 2.688876 2.736926 2.166070 39 H 8.155606 6.872058 5.038899 4.647184 3.406714 40 H 6.973019 6.200315 5.911561 4.624666 3.407457 41 H 4.494956 3.786492 4.071893 2.670258 2.149331 42 H 2.683688 3.809223 5.953715 5.780494 6.968472 43 H 2.784355 3.413902 5.048979 5.266684 6.580288 26 27 28 29 30 26 C 0.000000 27 C 1.384630 0.000000 28 C 2.411786 1.403421 0.000000 29 C 2.792060 2.430790 1.404099 0.000000 30 C 2.418446 2.791784 2.411558 1.383832 0.000000 31 C 3.713387 2.448871 1.424632 2.450687 3.713869 32 H 12.394260 13.643173 13.874224 12.881867 11.556127 33 H 9.463097 10.815739 11.394789 10.719806 9.354647 34 H 9.148312 10.440463 10.827174 9.991588 8.636024 35 H 11.666467 12.740072 12.683294 11.530161 10.339518 36 H 6.254842 7.331106 7.328853 6.238231 4.937239 37 H 2.860639 4.191020 5.246930 5.290753 4.308409 38 H 1.085042 2.130543 3.388764 3.877026 3.408419 39 H 2.147296 1.084341 2.158897 3.412480 3.876106 40 H 3.876642 3.412292 2.159209 1.084604 2.147415 41 H 3.397254 3.876107 3.398587 2.145852 1.084405 42 H 8.145207 9.299108 9.439550 8.448983 7.165420 43 H 7.553267 8.811165 9.209238 8.435039 7.113972 31 32 33 34 35 31 C 0.000000 32 H 15.228062 0.000000 33 H 12.807949 4.164163 0.000000 34 H 12.216573 4.935537 3.589855 0.000000 35 H 13.919813 5.386893 6.996847 4.274194 0.000000 36 H 8.643686 6.717113 5.448117 4.528307 5.949257 37 H 6.572095 10.621318 7.176301 7.186505 10.484609 38 H 4.577351 12.383574 9.172112 9.049493 11.911537 39 H 2.671294 14.521644 11.521607 11.255508 13.715656 40 H 2.673233 13.233976 11.363004 10.509699 11.666511 41 H 4.593521 10.819645 8.944388 8.074493 9.456771 42 H 10.759498 4.605777 3.834649 4.499866 6.086960 43 H 10.581021 5.162498 2.767970 4.406698 7.144802 36 37 38 39 40 36 H 0.000000 37 H 5.540954 0.000000 38 H 6.601145 2.178626 0.000000 39 H 8.330584 4.630338 2.454494 0.000000 40 H 6.568156 6.318438 4.961575 4.306541 0.000000 41 H 4.132407 4.798692 4.301480 4.960443 2.479989 42 H 2.718218 6.914335 8.293569 10.216749 8.813523 43 H 3.392962 5.857212 7.479948 9.613170 8.997159 41 42 43 41 H 0.000000 42 H 6.461489 0.000000 43 H 6.643091 1.781802 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): 0.3450175 0.0570255 0.0542938 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2809.4500366606 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-17377.chk" B after Tr= 0.000002 -0.000001 0.000000 Rot= 1.000000 0.000000 -0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37002432. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 2125. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 3325 225. Iteration 1 A^-1*A deviation from unit magnitude is 4.11D-15 for 2673. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2490 1730. Error on total polarization charges = 0.00971 SCF Done: E(RM06L) = -1754.61736568 A.U. after 4 cycles NFock= 4 Conv=0.67D-08 -V/T= 2.0065 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000001764 0.000000278 0.000000788 2 9 0.000001892 -0.000000191 -0.000000923 3 9 0.000002216 -0.000000590 -0.000000029 4 8 -0.000000255 -0.000000535 0.000000537 5 1 -0.000000280 -0.000000067 0.000000133 6 7 0.000001349 -0.000002520 0.000001262 7 7 0.000002600 -0.000002164 0.000000921 8 7 0.000000601 -0.000001976 0.000000769 9 7 -0.000000638 0.000000204 -0.000000002 10 7 -0.000002516 0.000002849 -0.000001095 11 6 0.000001310 -0.000002533 0.000001005 12 6 0.000000823 -0.000002146 0.000001347 13 6 0.000000554 -0.000001500 0.000000913 14 6 0.000000307 -0.000000680 0.000000369 15 6 0.000001597 -0.000000839 0.000000263 16 6 0.000001301 -0.000000340 -0.000000281 17 6 0.000001993 -0.000000225 -0.000000597 18 6 0.000002483 -0.000001015 -0.000001227 19 6 0.000002986 0.000001757 -0.000000709 20 6 0.000002218 -0.000001312 -0.000000354 21 6 0.000000275 -0.000000334 0.000000324 22 6 -0.000000338 0.000000177 0.000000009 23 6 -0.000001789 0.000000737 -0.000000204 24 6 -0.000001530 0.000001168 -0.000000258 25 6 -0.000001662 0.000001256 -0.000000365 26 6 -0.000002519 0.000001543 -0.000000229 27 6 -0.000002774 0.000001960 -0.000000336 28 6 -0.000002099 0.000002026 -0.000000749 29 6 -0.000001239 0.000001868 -0.000000815 30 6 -0.000001006 0.000001332 -0.000000648 31 6 -0.000002341 0.000002569 -0.000000764 32 1 0.000002518 -0.000002818 0.000000997 33 1 -0.000000100 -0.000001960 0.000001361 34 1 0.000000676 -0.000000291 -0.000000088 35 1 0.000003307 0.000000083 -0.000001297 36 1 0.000000842 -0.000000232 -0.000000221 37 1 -0.000002686 0.000000993 0.000000278 38 1 -0.000003076 0.000001470 0.000000166 39 1 -0.000003443 0.000002136 -0.000000215 40 1 -0.000000740 0.000001972 -0.000001071 41 1 -0.000000368 0.000001231 -0.000000664 42 1 0.000001202 -0.000001672 0.000000660 43 1 0.000000116 -0.000001671 0.000001040 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003443 RMS 0.000001437 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000001187 RMS 0.000000168 Search for a local minimum. Step number 37 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 37 DE= -3.18D-12 DEPred=-1.45D-11 R= 2.19D-01 Trust test= 2.19D-01 RLast= 2.69D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 0 0 0 ITU= 0 0 0 0 0 0 0 0 1 1 1 0 1 0 -1 1 0 Eigenvalues --- 0.00246 0.00517 0.00645 0.00950 0.01135 Eigenvalues --- 0.01242 0.01521 0.01580 0.01659 0.01799 Eigenvalues --- 0.01806 0.01829 0.01987 0.02040 0.02046 Eigenvalues --- 0.02062 0.02119 0.02127 0.02131 0.02170 Eigenvalues --- 0.02172 0.02194 0.02206 0.02212 0.02246 Eigenvalues --- 0.02273 0.02285 0.02383 0.02450 0.02454 Eigenvalues --- 0.02466 0.03088 0.03624 0.04582 0.05287 Eigenvalues --- 0.05534 0.05960 0.06579 0.07090 0.07495 Eigenvalues --- 0.08543 0.08571 0.09268 0.12769 0.13404 Eigenvalues --- 0.15202 0.15665 0.15858 0.15981 0.16000 Eigenvalues --- 0.16003 0.16005 0.16033 0.16050 0.16177 Eigenvalues --- 0.16611 0.17501 0.20370 0.21359 0.22104 Eigenvalues --- 0.22964 0.23191 0.23430 0.23664 0.23911 Eigenvalues --- 0.24045 0.24261 0.24720 0.24939 0.24981 Eigenvalues --- 0.25031 0.25182 0.25847 0.26090 0.26356 Eigenvalues --- 0.26734 0.30701 0.32294 0.33817 0.34121 Eigenvalues --- 0.34308 0.34653 0.34856 0.35031 0.35111 Eigenvalues --- 0.35146 0.35189 0.35285 0.35490 0.35658 Eigenvalues --- 0.35817 0.36422 0.36717 0.37704 0.39704 Eigenvalues --- 0.40467 0.41425 0.41629 0.41787 0.42322 Eigenvalues --- 0.43438 0.43596 0.44457 0.45142 0.45393 Eigenvalues --- 0.45859 0.46502 0.46680 0.46818 0.49026 Eigenvalues --- 0.49613 0.51019 0.51205 0.51667 0.52461 Eigenvalues --- 0.53130 0.54123 0.54599 0.56042 0.56938 Eigenvalues --- 0.59067 0.65820 1.22471 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 37 36 35 34 33 32 31 30 29 28 RFO step: Lambda=-2.15822034D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.45768304D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000384 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 3.37603 -0.00000 0.00000 -0.00000 -0.00000 3.37603 R2 3.19191 -0.00000 0.00000 -0.00000 -0.00000 3.19191 R3 2.55270 0.00000 0.00000 0.00000 0.00000 2.55270 R4 2.59553 0.00000 0.00000 0.00000 0.00000 2.59553 R5 1.82745 -0.00000 0.00000 -0.00000 -0.00000 1.82745 R6 2.67655 -0.00000 0.00000 -0.00000 -0.00000 2.67655 R7 2.57145 0.00000 0.00000 -0.00000 -0.00000 2.57145 R8 2.49914 0.00000 0.00000 0.00000 0.00000 2.49914 R9 2.57350 0.00000 0.00000 -0.00000 -0.00000 2.57350 R10 2.50387 -0.00000 0.00000 0.00000 0.00000 2.50387 R11 2.55151 -0.00000 0.00000 -0.00000 -0.00000 2.55151 R12 2.72707 0.00000 0.00000 0.00000 0.00000 2.72707 R13 2.54026 -0.00000 0.00000 0.00000 0.00000 2.54026 R14 2.53732 -0.00000 0.00000 -0.00000 -0.00000 2.53732 R15 2.20884 -0.00000 0.00000 -0.00000 -0.00000 2.20884 R16 2.04358 0.00000 0.00000 -0.00000 -0.00000 2.04358 R17 2.04128 -0.00000 0.00000 -0.00000 -0.00000 2.04128 R18 2.93078 0.00000 0.00000 0.00000 0.00000 2.93078 R19 2.05663 -0.00000 0.00000 -0.00000 -0.00000 2.05663 R20 2.06504 -0.00000 0.00000 -0.00000 -0.00000 2.06504 R21 2.94902 -0.00000 0.00000 -0.00000 -0.00000 2.94902 R22 2.79112 -0.00000 0.00000 -0.00000 -0.00000 2.79111 R23 2.63834 0.00000 0.00000 0.00000 0.00000 2.63834 R24 2.63511 0.00000 0.00000 0.00000 0.00000 2.63511 R25 2.62339 0.00000 0.00000 0.00000 0.00000 2.62339 R26 2.04695 0.00000 0.00000 0.00000 0.00000 2.04695 R27 2.63846 0.00000 0.00000 0.00000 0.00000 2.63846 R28 2.60831 0.00000 0.00000 0.00000 0.00000 2.60831 R29 2.05822 0.00000 0.00000 0.00000 0.00000 2.05822 R30 2.58768 0.00000 0.00000 0.00000 0.00000 2.58768 R31 2.60790 -0.00000 0.00000 -0.00000 -0.00000 2.60790 R32 2.05035 -0.00000 0.00000 -0.00000 -0.00000 2.05035 R33 2.65145 -0.00000 0.00000 0.00000 0.00000 2.65146 R34 2.04394 -0.00000 0.00000 -0.00000 -0.00000 2.04393 R35 2.76897 -0.00000 0.00000 -0.00000 -0.00000 2.76897 R36 2.65091 -0.00000 0.00000 -0.00000 -0.00000 2.65091 R37 2.65207 -0.00000 0.00000 -0.00000 -0.00000 2.65207 R38 2.61657 -0.00000 0.00000 0.00000 0.00000 2.61657 R39 2.05043 -0.00000 0.00000 -0.00000 -0.00000 2.05043 R40 2.65208 -0.00000 0.00000 -0.00000 -0.00000 2.65208 R41 2.04911 0.00000 0.00000 -0.00000 -0.00000 2.04911 R42 2.65336 -0.00000 0.00000 0.00000 0.00000 2.65336 R43 2.69216 0.00000 0.00000 0.00000 0.00000 2.69216 R44 2.61506 -0.00000 0.00000 -0.00000 -0.00000 2.61506 R45 2.04961 -0.00000 0.00000 -0.00000 -0.00000 2.04961 R46 2.04923 -0.00000 0.00000 -0.00000 -0.00000 2.04923 A1 1.54884 -0.00000 0.00000 -0.00000 -0.00000 1.54884 A2 1.89617 0.00000 0.00000 0.00000 0.00000 1.89617 A3 1.78269 -0.00000 0.00000 -0.00000 -0.00000 1.78269 A4 1.77505 -0.00000 0.00000 -0.00000 -0.00000 1.77505 A5 1.91581 0.00000 0.00000 0.00000 0.00000 1.91581 A6 2.10585 0.00000 0.00000 0.00000 0.00000 2.10585 A7 2.25380 -0.00000 0.00000 0.00000 0.00000 2.25380 A8 1.95270 -0.00000 0.00000 -0.00000 -0.00000 1.95270 A9 2.02158 0.00000 0.00000 0.00000 0.00000 2.02158 A10 2.14702 -0.00000 0.00000 -0.00000 -0.00000 2.14702 A11 2.11453 -0.00000 0.00000 -0.00000 -0.00000 2.11453 A12 1.92952 -0.00000 0.00000 -0.00000 -0.00000 1.92952 A13 2.21873 0.00000 0.00000 0.00000 0.00000 2.21873 A14 2.13493 0.00000 0.00000 -0.00000 -0.00000 2.13493 A15 1.94369 0.00000 0.00000 -0.00000 -0.00000 1.94369 A16 1.88172 -0.00000 0.00000 -0.00000 -0.00000 1.88172 A17 1.91143 -0.00000 0.00000 0.00000 0.00000 1.91143 A18 1.92816 0.00000 0.00000 0.00000 0.00000 1.92816 A19 1.88669 0.00000 0.00000 0.00000 0.00000 1.88669 A20 1.91213 -0.00000 0.00000 0.00000 0.00000 1.91213 A21 1.81920 0.00000 0.00000 0.00000 0.00000 1.81920 A22 1.94306 -0.00000 0.00000 0.00000 0.00000 1.94306 A23 1.95898 -0.00000 0.00000 -0.00000 -0.00000 1.95898 A24 1.89903 -0.00000 0.00000 -0.00000 -0.00000 1.89903 A25 1.93109 -0.00000 0.00000 -0.00000 -0.00000 1.93109 A26 1.91027 0.00000 0.00000 0.00000 0.00000 1.91027 A27 2.08985 -0.00000 0.00000 -0.00000 -0.00000 2.08985 A28 2.12190 0.00000 0.00000 0.00000 0.00000 2.12190 A29 2.06513 0.00000 0.00000 -0.00000 -0.00000 2.06513 A30 2.07752 0.00000 0.00000 -0.00000 -0.00000 2.07752 A31 2.12488 -0.00000 0.00000 0.00000 0.00000 2.12488 A32 2.07944 -0.00000 0.00000 0.00000 0.00000 2.07944 A33 2.06659 -0.00000 0.00000 -0.00000 -0.00000 2.06659 A34 2.08696 0.00000 0.00000 0.00000 0.00000 2.08696 A35 2.12901 0.00000 0.00000 0.00000 0.00000 2.12901 A36 2.06293 0.00000 0.00000 0.00000 0.00000 2.06293 A37 2.07013 -0.00000 0.00000 -0.00000 -0.00000 2.07012 A38 2.14946 -0.00000 0.00000 -0.00000 -0.00000 2.14946 A39 2.09969 -0.00000 0.00000 -0.00001 -0.00001 2.09969 A40 2.05458 -0.00000 0.00000 -0.00000 -0.00000 2.05458 A41 2.09677 -0.00000 0.00000 -0.00000 -0.00000 2.09677 A42 2.13017 0.00000 0.00000 0.00000 0.00000 2.13017 A43 2.23315 -0.00000 0.00000 -0.00000 -0.00000 2.23315 A44 2.04278 0.00000 0.00000 -0.00000 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0.00000 0.00000 0.00000 0.00000 2.09199 A64 2.09355 -0.00000 0.00000 0.00000 0.00000 2.09355 A65 2.09395 0.00000 0.00000 -0.00000 -0.00000 2.09395 A66 2.09569 -0.00000 0.00000 -0.00000 -0.00000 2.09569 A67 2.09027 -0.00000 0.00000 -0.00000 -0.00000 2.09027 A68 2.09115 0.00000 0.00000 0.00000 0.00000 2.09115 A69 2.10177 0.00000 0.00000 0.00000 0.00000 2.10177 A70 2.10736 0.00000 0.00000 -0.00000 -0.00000 2.10736 A71 2.07637 0.00000 0.00000 0.00000 0.00000 2.07637 A72 2.09945 -0.00000 0.00000 -0.00000 -0.00000 2.09945 A73 3.14162 -0.00000 0.00000 -0.00000 -0.00000 3.14162 A74 3.14176 -0.00000 0.00000 -0.00000 -0.00000 3.14176 D1 -0.01463 -0.00000 0.00000 -0.00000 -0.00000 -0.01463 D2 3.06954 -0.00000 0.00000 -0.00000 -0.00000 3.06954 D3 0.00536 0.00000 0.00000 0.00000 0.00000 0.00537 D4 3.13754 0.00000 0.00000 0.00000 0.00000 3.13754 D5 -2.98226 0.00000 0.00000 0.00000 0.00000 -2.98226 D6 -0.93788 0.00000 0.00000 0.00000 0.00000 -0.93788 D7 1.21036 0.00000 0.00000 0.00000 0.00000 1.21037 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0.06300 -0.00000 0.00000 0.00000 0.00000 0.06300 D82 -3.08157 -0.00000 0.00000 0.00000 0.00000 -3.08156 D83 3.14027 -0.00000 0.00000 -0.00000 -0.00000 3.14027 D84 0.00436 -0.00000 0.00000 0.00000 0.00000 0.00436 D85 0.00164 0.00000 0.00000 0.00000 0.00000 0.00164 D86 -3.13427 0.00000 0.00000 0.00000 0.00000 -3.13427 D87 -3.14043 0.00000 0.00000 0.00000 0.00000 -3.14043 D88 0.00154 0.00000 0.00000 0.00000 0.00000 0.00154 D89 -0.00174 -0.00000 0.00000 -0.00000 -0.00000 -0.00174 D90 3.14023 -0.00000 0.00000 -0.00000 -0.00000 3.14023 D91 -0.00064 -0.00000 0.00000 -0.00000 -0.00000 -0.00064 D92 -3.14017 -0.00000 0.00000 -0.00000 -0.00000 -3.14017 D93 3.13538 -0.00000 0.00000 -0.00000 -0.00000 3.13537 D94 -0.00415 -0.00000 0.00000 -0.00000 -0.00000 -0.00415 D95 -0.00030 0.00000 0.00000 -0.00000 -0.00000 -0.00030 D96 -3.14048 0.00000 0.00000 0.00000 0.00000 -3.14048 D97 3.13924 -0.00000 0.00000 -0.00000 -0.00000 3.13924 D98 -0.00094 0.00000 0.00000 -0.00000 -0.00000 -0.00094 D99 0.00020 0.00000 0.00000 0.00000 0.00000 0.00020 D100 -3.14138 -0.00000 0.00000 -0.00000 -0.00000 -3.14138 D101 3.14039 -0.00000 0.00000 -0.00000 -0.00000 3.14039 D102 -0.00120 -0.00000 0.00000 -0.00000 -0.00000 -0.00120 D103 0.00082 0.00000 0.00000 0.00000 0.00000 0.00082 D104 -3.14114 -0.00000 0.00000 -0.00000 -0.00000 -3.14115 D105 -3.14078 0.00000 0.00000 0.00000 0.00000 -3.14078 D106 0.00044 0.00000 0.00000 0.00000 0.00000 0.00044 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000019 0.000006 NO RMS Displacement 0.000004 0.000004 YES Predicted change in Energy=-1.672209D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.175725 5.357357 7.775165 2 9 0 0.039449 7.367817 1.070412 3 9 0 2.829071 10.167614 4.825047 4 8 0 2.569172 5.935565 5.052241 5 1 0 1.619622 5.752495 5.047901 6 7 0 4.946169 6.168432 1.651977 7 7 0 4.798964 8.214937 2.636065 8 7 0 4.641364 7.222425 3.555129 9 7 0 1.772987 7.738332 8.786676 10 7 0 0.083089 9.097197 16.079743 11 6 0 4.981702 7.522433 1.521322 12 6 0 4.720382 6.019754 2.946538 13 6 0 4.279575 7.531774 4.917464 14 6 0 2.759971 7.335103 5.157082 15 6 0 1.972625 8.099979 4.047856 16 6 0 1.291086 7.382833 3.062745 17 6 0 0.697462 8.074086 2.015374 18 6 0 0.724761 9.467975 1.939631 19 6 0 1.427049 10.159984 2.905568 20 6 0 2.046135 9.487036 3.924868 21 6 0 2.370488 7.854600 6.483708 22 6 0 2.086488 7.135468 7.626818 23 6 0 1.806260 5.512969 9.415985 24 6 0 1.626284 6.854230 9.786508 25 6 0 1.295651 7.315248 11.137501 26 6 0 1.202327 6.420534 12.213897 27 6 0 0.890387 6.872896 13.484826 28 6 0 0.665298 8.241039 13.701874 29 6 0 0.757351 9.145090 12.631495 30 6 0 1.069894 8.681468 11.365651 31 6 0 0.345401 8.711308 15.008047 32 1 0 5.156796 8.018848 0.576667 33 1 0 4.611063 5.090773 3.486788 34 1 0 1.257292 6.300165 3.066542 35 1 0 0.163406 9.958211 1.145383 36 1 0 2.317580 8.932553 6.595266 37 1 0 1.725692 4.634346 10.041602 38 1 0 1.378784 5.360165 12.066262 39 1 0 0.821071 6.176287 14.312912 40 1 0 0.583152 10.201982 12.801796 41 1 0 1.143610 9.372193 10.532946 42 1 0 4.565169 8.563845 5.111656 43 1 0 4.819198 6.868649 5.598067 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.318425 0.000000 3 F 5.680549 5.451434 0.000000 4 O 2.811306 4.930092 4.246105 0.000000 5 H 2.811291 4.574563 4.583199 0.967046 0.000000 6 N 6.769538 5.084549 5.526657 4.155255 4.771920 7 N 6.438750 5.081522 3.533422 4.000677 4.689220 8 N 5.231306 5.231881 3.683917 2.862051 3.676953 9 N 2.618089 7.917270 4.765630 4.222544 4.236214 10 N 9.345135 15.108695 11.634191 11.738072 11.629683 11 C 7.188297 4.965187 4.748200 4.561342 5.183919 12 C 5.498153 5.219986 4.930578 3.011441 3.755245 13 C 4.161818 5.727596 3.010009 2.343401 3.202842 14 C 3.332744 4.909499 2.852743 1.416370 1.953706 15 C 4.632068 3.624694 2.369102 2.459542 2.575923 16 C 5.205001 2.352915 3.636773 2.772397 2.589745 17 C 6.537666 1.350833 4.101327 4.159223 3.928917 18 C 7.283951 2.373996 3.639126 5.056493 4.926146 19 C 6.880314 3.617931 2.376999 4.874256 4.904349 20 C 5.647639 4.082376 1.373498 3.762644 3.922998 21 C 2.818159 5.913922 2.882965 2.402347 2.654090 22 C 1.786519 6.872468 4.194671 2.881180 2.963342 23 C 1.689085 8.729872 6.617293 4.450043 4.378626 24 C 2.566712 8.874240 6.086156 4.913885 4.865004 25 C 3.989131 10.145298 7.094677 6.368341 6.295267 26 C 4.666924 11.243971 8.442867 7.307035 7.209155 27 C 6.045592 12.453382 9.466015 8.649011 8.542177 28 C 6.761870 12.677067 9.337647 9.151835 9.055100 29 C 6.320019 11.718904 8.141143 8.427861 8.352492 30 C 5.016389 10.429739 6.934179 7.046060 6.985346 31 C 8.180076 14.005579 10.582198 10.572037 10.468177 32 H 8.233390 5.182168 5.299457 5.573745 6.135136 33 H 4.938838 5.650084 5.544434 2.708068 3.438556 34 H 4.889125 2.570517 4.529900 2.407689 2.087345 35 H 8.316928 2.594441 4.548576 6.101879 5.919312 36 H 3.767534 6.177563 2.218259 3.380261 3.604755 37 H 2.421159 9.528773 7.684201 5.224782 5.118453 38 H 4.364473 11.257584 8.811928 7.137548 7.033443 39 H 6.726654 13.318952 10.487247 9.427292 9.309013 40 H 7.160565 12.081121 8.286969 9.066543 8.999728 41 H 4.978907 9.735309 6.004463 6.624256 6.588970 42 H 4.804715 6.184196 2.380810 3.300817 4.072346 43 H 3.743222 6.602638 3.929547 2.496234 3.433041 6 7 8 9 10 6 N 0.000000 7 N 2.275583 0.000000 8 N 2.196769 1.361836 0.000000 9 N 7.964772 6.871223 5.988558 0.000000 10 N 15.504440 14.274114 13.459517 7.608620 0.000000 11 C 1.360754 1.324993 2.083796 7.945302 15.440982 12 C 1.322488 2.218422 1.350201 6.763716 14.263808 13 C 3.600896 2.437469 1.443102 4.614808 12.027366 14 C 4.292591 3.359631 2.473578 3.782947 11.383111 15 C 4.279377 3.161417 2.852200 4.756790 12.220110 16 C 4.101789 3.630381 3.390065 5.755171 13.184860 17 C 4.670662 4.150592 4.318627 6.864402 14.114911 18 C 5.365633 4.319057 4.795009 7.139500 14.159520 19 C 5.467009 3.902007 4.402614 6.369576 13.285128 20 C 4.958766 3.295044 3.464157 5.173949 12.318543 21 C 5.729129 4.564175 3.759401 2.382055 9.942843 22 C 6.694152 5.781903 4.807661 1.344246 8.905837 23 C 8.400505 7.888233 6.731247 2.312872 7.760263 24 C 8.812636 7.940167 6.932269 1.342692 6.856906 25 C 10.228228 9.238888 8.288231 2.435822 5.391791 26 C 11.208660 10.387037 9.351163 3.715923 4.833424 27 C 12.528446 11.609206 10.620305 4.858043 3.511814 28 C 12.954597 11.812705 10.945460 5.063483 2.593499 29 C 12.122562 10.821665 10.057963 4.218189 3.513878 30 C 10.756223 9.504172 8.711398 2.834600 4.834178 31 C 14.353323 13.158516 12.322394 6.456790 1.168867 32 H 2.150510 2.099433 3.125892 8.884430 16.347805 33 H 2.154107 3.243367 2.132962 6.569098 13.969127 34 H 3.952994 4.049087 3.541359 5.920658 13.362094 35 H 6.123224 5.171995 5.774384 8.118372 14.959375 36 H 6.243873 4.727316 4.191294 2.554412 9.745531 37 H 9.116507 8.781094 7.567934 3.348404 7.685983 38 H 11.037974 10.429571 9.303323 4.070228 5.634915 39 H 13.315997 12.503139 11.463810 5.821119 3.492567 40 H 12.634236 11.183180 10.528423 4.858649 3.495075 41 H 10.178170 8.778473 8.096031 2.472868 5.653962 42 H 4.225227 2.510966 2.056208 4.688659 11.860541 43 H 4.009745 3.253668 2.080956 4.494772 11.715916 11 12 13 14 15 11 C 0.000000 12 C 2.087480 0.000000 13 C 3.467974 2.522907 0.000000 14 C 4.264965 3.234170 1.550900 0.000000 15 C 3.971331 3.618066 2.530037 1.560554 0.000000 16 C 4.002015 3.692094 3.520402 2.558544 1.396151 17 C 4.347771 4.612074 4.641956 3.830192 2.399520 18 C 4.699113 5.372995 5.025242 4.363853 2.805921 19 C 4.637712 5.290484 4.369452 3.850448 2.417871 20 C 4.272499 4.486732 3.129943 2.580451 1.394438 21 C 5.617299 4.626038 2.490371 1.476994 2.480298 22 C 6.768241 5.485183 3.508175 2.567690 3.708398 23 C 8.743402 7.113555 5.516299 4.729481 5.961300 24 C 8.945312 7.553474 5.586287 4.790415 5.882513 25 C 10.300524 8.972121 6.902141 6.157113 7.164995 26 C 11.394253 9.920749 7.996389 7.284321 8.372461 27 C 12.660418 11.245098 9.236905 8.547533 9.577754 28 C 12.942703 11.707051 9.525330 8.844312 9.743154 29 C 11.996420 10.921159 8.632215 7.946911 8.732010 30 C 10.656285 9.554697 7.294036 6.573842 7.396160 31 C 14.310851 13.109725 10.894443 10.235507 11.097178 32 H 1.081416 3.130994 4.455253 5.214641 4.711124 33 H 3.148555 1.080197 2.848720 3.354614 4.041221 34 H 4.213416 3.476496 3.751928 2.774797 2.171177 35 H 5.412053 6.286623 6.087612 5.451290 3.892384 36 H 5.901770 5.250816 2.937112 2.194523 2.702123 37 H 9.567539 7.824797 6.416712 5.676474 6.927956 38 H 11.351307 9.735023 8.014723 7.317433 8.494354 39 H 13.518422 12.017636 10.103121 9.430346 10.507047 40 H 12.400658 11.477535 9.108032 8.449805 9.109364 41 H 9.968045 9.032481 6.689922 5.971790 6.660494 42 H 3.761454 3.344282 1.088322 2.184172 2.840444 43 H 4.132032 2.785855 1.092772 2.156957 3.467319 16 17 18 19 20 16 C 0.000000 17 C 1.388239 0.000000 18 C 2.435145 1.396212 0.000000 19 C 2.784917 2.382376 1.380260 0.000000 20 C 2.396044 2.731578 2.384861 1.369343 0.000000 21 C 3.618102 4.776317 5.095099 4.359812 3.052493 22 C 4.639463 5.856510 6.295950 5.645597 4.385879 23 C 6.642699 7.909349 8.526874 8.007751 6.782559 24 C 6.752833 7.920939 8.319728 7.636428 6.439468 25 C 8.075040 9.173160 9.463665 8.710597 7.569805 26 C 9.202036 10.344032 10.727325 10.033891 8.878256 27 C 10.442239 11.533795 11.834416 11.091152 9.978090 28 C 10.692015 11.687737 11.826211 10.991944 9.952339 29 C 9.744301 10.670177 10.696788 9.801640 8.808135 30 C 8.406761 9.377383 9.465071 8.595730 7.547664 31 C 12.056094 13.013053 13.095799 12.236773 11.239710 32 H 4.639916 4.686000 4.858043 4.890733 4.800234 33 H 4.056549 5.136291 6.054497 6.014371 5.108610 34 H 1.083201 2.136624 3.404194 3.866902 3.393397 35 H 3.403015 2.142901 1.089165 2.176179 3.390017 36 H 3.991745 4.933271 4.949615 3.989173 2.740831 37 H 7.513155 8.792577 9.487242 9.030218 7.814455 38 H 9.228336 10.433116 10.947625 10.342093 9.151978 39 H 11.324439 12.443729 12.804007 12.098122 10.971477 40 H 10.163557 10.994904 10.887858 9.932233 9.025038 41 H 7.731960 8.627466 8.604050 7.673190 6.670414 42 H 4.038867 4.978553 5.062403 4.154790 2.933646 43 H 4.374908 5.592627 6.074954 5.439588 4.164784 21 22 23 24 25 21 C 0.000000 22 C 1.380039 0.000000 23 C 3.794712 2.431491 0.000000 24 C 3.530307 2.226014 1.403090 0.000000 25 C 4.806658 3.603142 2.544121 1.465278 0.000000 26 C 6.021313 4.725903 3.002785 2.502009 1.402801 27 C 7.222887 5.984635 4.386764 3.770869 2.422778 28 C 7.426905 6.336274 5.207015 4.263429 2.798293 29 C 6.485589 5.554455 4.963066 3.754602 2.422831 30 C 5.119436 4.171624 3.792469 2.478318 1.403415 31 C 8.803367 7.745785 6.605652 5.688046 4.222924 32 H 6.533271 7.740271 9.779523 9.931869 11.266531 33 H 4.651929 5.262519 6.572712 7.190630 8.629812 34 H 3.915674 4.709715 6.421563 6.752857 8.134632 35 H 6.147691 7.326331 9.532156 9.297512 10.397579 36 H 1.085001 2.084950 4.462226 3.870574 4.928683 37 H 4.841943 3.495278 1.081604 2.236703 2.927997 38 H 6.194400 4.833343 2.688876 2.736926 2.166070 39 H 8.155604 6.872057 5.038898 4.647184 3.406714 40 H 6.973020 6.200316 5.911561 4.624665 3.407457 41 H 4.494958 3.786494 4.071893 2.670258 2.149331 42 H 2.683687 3.809221 5.953710 5.780490 6.968468 43 H 2.784356 3.413902 5.048976 5.266682 6.580286 26 27 28 29 30 26 C 0.000000 27 C 1.384630 0.000000 28 C 2.411786 1.403420 0.000000 29 C 2.792060 2.430790 1.404099 0.000000 30 C 2.418446 2.791784 2.411558 1.383832 0.000000 31 C 3.713387 2.448871 1.424632 2.450687 3.713869 32 H 12.394255 13.643168 13.874220 12.881864 11.556125 33 H 9.463095 10.815737 11.394789 10.719807 9.354649 34 H 9.148312 10.440464 10.827176 9.991590 8.636026 35 H 11.666469 12.740075 12.683297 11.530165 10.339520 36 H 6.254841 7.331106 7.328854 6.238233 4.937240 37 H 2.860637 4.191019 5.246929 5.290752 4.308408 38 H 1.085042 2.130543 3.388764 3.877026 3.408419 39 H 2.147296 1.084341 2.158896 3.412480 3.876105 40 H 3.876642 3.412292 2.159209 1.084604 2.147415 41 H 3.397253 3.876107 3.398587 2.145852 1.084404 42 H 8.145201 9.299103 9.439546 8.448982 7.165419 43 H 7.553262 8.811160 9.209236 8.435040 7.113974 31 32 33 34 35 31 C 0.000000 32 H 15.228058 0.000000 33 H 12.807949 4.164163 0.000000 34 H 12.216575 4.935533 3.589849 0.000000 35 H 13.919818 5.386883 6.996840 4.274194 0.000000 36 H 8.643687 6.717108 5.448116 4.528308 5.949257 37 H 6.572093 10.621315 7.176300 7.186502 10.484607 38 H 4.577351 12.383568 9.172108 9.049492 11.911539 39 H 2.671293 14.521639 11.521604 11.255509 13.715659 40 H 2.673233 13.233975 11.363006 10.509701 11.666515 41 H 4.593521 10.819644 8.944391 8.074495 9.456773 42 H 10.759495 4.605776 3.834649 4.499866 6.086961 43 H 10.581019 5.162499 2.767971 4.406696 7.144801 36 37 38 39 40 36 H 0.000000 37 H 5.540952 0.000000 38 H 6.601143 2.178625 0.000000 39 H 8.330583 4.630337 2.454494 0.000000 40 H 6.568159 6.318437 4.961575 4.306541 0.000000 41 H 4.132410 4.798691 4.301480 4.960443 2.479989 42 H 2.718217 6.914330 8.293561 10.216742 8.813524 43 H 3.392964 5.857208 7.479940 9.613164 8.997161 41 42 43 41 H 0.000000 42 H 6.461492 0.000000 43 H 6.643095 1.781802 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): 0.3450180 0.0570255 0.0542938 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2809.4503752704 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-17377.chk" B after Tr= -0.000005 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= 37002432. Iteration 1 A*A^-1 deviation from unit magnitude is 2.89D-15 for 3018. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3401 263. Iteration 1 A^-1*A deviation from unit magnitude is 3.00D-15 for 3396. Iteration 1 A^-1*A deviation from orthogonality is 2.87D-15 for 2669 2460. Error on total polarization charges = 0.00971 SCF Done: E(RM06L) = -1754.61736568 A.U. after 4 cycles NFock= 4 Conv=0.73D-08 -V/T= 2.0065 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000001303 0.000000132 -0.000000004 2 9 0.000002103 0.000000216 -0.000000565 3 9 0.000001838 -0.000001119 -0.000000743 4 8 -0.000000020 -0.000000663 0.000000431 5 1 -0.000000460 -0.000000045 0.000000179 6 7 0.000001084 -0.000002509 0.000001267 7 7 0.000001311 -0.000002222 0.000000727 8 7 0.000001567 -0.000002009 0.000000977 9 7 -0.000000575 0.000001029 -0.000000327 10 7 -0.000002514 0.000002870 -0.000001044 11 6 0.000002287 -0.000002530 0.000001183 12 6 0.000000278 -0.000002051 0.000001228 13 6 0.000000580 -0.000001537 0.000000722 14 6 0.000000662 -0.000000519 0.000000061 15 6 0.000000984 -0.000000011 -0.000000669 16 6 0.000001297 -0.000000232 -0.000000188 17 6 0.000002094 0.000000071 -0.000000576 18 6 0.000003188 0.000000592 -0.000000494 19 6 0.000002534 -0.000002639 -0.000000946 20 6 0.000002307 0.000000503 -0.000000076 21 6 0.000000424 -0.000000081 -0.000000335 22 6 -0.000000687 0.000000029 0.000000176 23 6 -0.000002222 0.000000578 0.000000707 24 6 -0.000001370 0.000000491 0.000000238 25 6 -0.000001701 0.000001358 -0.000000253 26 6 -0.000002590 0.000001549 0.000000047 27 6 -0.000002765 0.000001974 -0.000000363 28 6 -0.000002117 0.000002164 -0.000000668 29 6 -0.000001249 0.000001764 -0.000000732 30 6 -0.000001049 0.000001476 -0.000000586 31 6 -0.000002341 0.000002521 -0.000000878 32 1 0.000002552 -0.000002816 0.000000978 33 1 -0.000000075 -0.000002033 0.000001365 34 1 0.000000702 -0.000000231 -0.000000152 35 1 0.000003423 -0.000000094 -0.000001059 36 1 0.000000834 -0.000000008 -0.000000135 37 1 -0.000002740 0.000000634 0.000000578 38 1 -0.000003046 0.000001294 0.000000088 39 1 -0.000003443 0.000002108 -0.000000191 40 1 -0.000000740 0.000002007 -0.000001072 41 1 -0.000000346 0.000001281 -0.000000776 42 1 0.000001182 -0.000001557 0.000000735 43 1 0.000000122 -0.000001732 0.000001147 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003443 RMS 0.000001441 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000001332 RMS 0.000000182 Search for a local minimum. Step number 38 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 37 38 DE= 2.00D-11 DEPred=-1.67D-11 R=-1.20D+00 Trust test=-1.20D+00 RLast= 2.61D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 0 0 ITU= 0 0 0 0 0 0 0 0 0 1 1 1 0 1 0 -1 1 0 Eigenvalues --- 0.00247 0.00496 0.00644 0.00958 0.01147 Eigenvalues --- 0.01247 0.01521 0.01581 0.01666 0.01799 Eigenvalues --- 0.01807 0.01829 0.01991 0.02040 0.02047 Eigenvalues --- 0.02064 0.02120 0.02127 0.02140 0.02170 Eigenvalues --- 0.02172 0.02194 0.02206 0.02212 0.02247 Eigenvalues --- 0.02272 0.02288 0.02381 0.02443 0.02456 Eigenvalues --- 0.02465 0.03328 0.03633 0.04601 0.05290 Eigenvalues --- 0.05542 0.05975 0.06585 0.07139 0.07474 Eigenvalues --- 0.08532 0.08563 0.09199 0.12735 0.15038 Eigenvalues --- 0.15360 0.15713 0.15941 0.15981 0.15999 Eigenvalues --- 0.16005 0.16008 0.16031 0.16064 0.16209 Eigenvalues --- 0.17277 0.18464 0.20374 0.21316 0.22102 Eigenvalues --- 0.22971 0.23172 0.23602 0.23872 0.24010 Eigenvalues --- 0.24128 0.24171 0.24779 0.24901 0.24995 Eigenvalues --- 0.25061 0.25177 0.25905 0.26089 0.26172 Eigenvalues --- 0.26762 0.30728 0.32323 0.33748 0.34126 Eigenvalues --- 0.34502 0.34815 0.34887 0.35042 0.35110 Eigenvalues --- 0.35147 0.35191 0.35287 0.35538 0.35696 Eigenvalues --- 0.35872 0.36330 0.36943 0.37744 0.39827 Eigenvalues --- 0.40397 0.41363 0.41655 0.41788 0.42318 Eigenvalues --- 0.43265 0.43744 0.44817 0.45065 0.45483 Eigenvalues --- 0.45809 0.46517 0.46686 0.46981 0.49046 Eigenvalues --- 0.50847 0.51113 0.51405 0.51974 0.53062 Eigenvalues --- 0.53283 0.54173 0.54623 0.56126 0.58936 Eigenvalues --- 0.65790 0.68522 1.22424 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 38 37 36 35 34 33 32 31 30 29 RFO step: Lambda=-1.46371591D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.46513807D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000319 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 3.37603 0.00000 0.00000 0.00000 0.00000 3.37603 R2 3.19191 0.00000 0.00000 0.00000 0.00000 3.19191 R3 2.55270 -0.00000 0.00000 -0.00000 -0.00000 2.55270 R4 2.59553 -0.00000 0.00000 -0.00000 -0.00000 2.59553 R5 1.82745 0.00000 0.00000 0.00000 0.00000 1.82745 R6 2.67655 0.00000 0.00000 0.00000 0.00000 2.67655 R7 2.57145 0.00000 0.00000 0.00000 0.00000 2.57145 R8 2.49914 -0.00000 0.00000 -0.00000 -0.00000 2.49914 R9 2.57350 -0.00000 0.00000 0.00000 0.00000 2.57350 R10 2.50387 -0.00000 0.00000 -0.00000 -0.00000 2.50387 R11 2.55151 -0.00000 0.00000 -0.00000 -0.00000 2.55151 R12 2.72707 -0.00000 0.00000 0.00000 0.00000 2.72707 R13 2.54026 0.00000 0.00000 0.00000 0.00000 2.54026 R14 2.53732 0.00000 0.00000 0.00000 0.00000 2.53732 R15 2.20884 -0.00000 0.00000 -0.00000 -0.00000 2.20884 R16 2.04358 0.00000 0.00000 0.00000 0.00000 2.04358 R17 2.04128 0.00000 0.00000 0.00000 0.00000 2.04128 R18 2.93078 -0.00000 0.00000 -0.00000 -0.00000 2.93078 R19 2.05663 0.00000 0.00000 0.00000 0.00000 2.05663 R20 2.06504 0.00000 0.00000 0.00000 0.00000 2.06504 R21 2.94902 0.00000 0.00000 0.00000 0.00000 2.94902 R22 2.79111 0.00000 0.00000 0.00000 0.00000 2.79111 R23 2.63834 -0.00000 0.00000 -0.00000 -0.00000 2.63834 R24 2.63511 -0.00000 0.00000 -0.00000 -0.00000 2.63511 R25 2.62339 -0.00000 0.00000 -0.00000 -0.00000 2.62339 R26 2.04695 -0.00000 0.00000 0.00000 0.00000 2.04695 R27 2.63846 -0.00000 0.00000 -0.00000 -0.00000 2.63846 R28 2.60831 -0.00000 0.00000 -0.00000 -0.00000 2.60831 R29 2.05822 -0.00000 0.00000 -0.00000 -0.00000 2.05822 R30 2.58768 -0.00000 0.00000 -0.00000 -0.00000 2.58768 R31 2.60790 0.00000 0.00000 0.00000 0.00000 2.60790 R32 2.05035 0.00000 0.00000 0.00000 0.00000 2.05035 R33 2.65146 0.00000 0.00000 -0.00000 -0.00000 2.65146 R34 2.04393 0.00000 0.00000 0.00000 0.00000 2.04394 R35 2.76897 0.00000 0.00000 0.00000 0.00000 2.76897 R36 2.65091 0.00000 0.00000 0.00000 0.00000 2.65091 R37 2.65207 0.00000 0.00000 0.00000 0.00000 2.65207 R38 2.61657 0.00000 0.00000 -0.00000 -0.00000 2.61657 R39 2.05043 0.00000 0.00000 0.00000 0.00000 2.05043 R40 2.65208 0.00000 0.00000 0.00000 0.00000 2.65208 R41 2.04911 0.00000 0.00000 0.00000 0.00000 2.04911 R42 2.65336 -0.00000 0.00000 -0.00000 -0.00000 2.65336 R43 2.69216 -0.00000 0.00000 0.00000 0.00000 2.69216 R44 2.61506 0.00000 0.00000 0.00000 0.00000 2.61506 R45 2.04961 0.00000 0.00000 0.00000 0.00000 2.04961 R46 2.04923 0.00000 0.00000 0.00000 0.00000 2.04923 A1 1.54884 0.00000 0.00000 0.00000 0.00000 1.54884 A2 1.89617 -0.00000 0.00000 -0.00000 -0.00000 1.89617 A3 1.78269 -0.00000 0.00000 -0.00000 -0.00000 1.78269 A4 1.77505 -0.00000 0.00000 -0.00000 -0.00000 1.77505 A5 1.91581 0.00000 0.00000 0.00000 0.00000 1.91581 A6 2.10585 -0.00000 0.00000 -0.00000 -0.00000 2.10585 A7 2.25380 -0.00000 0.00000 -0.00000 -0.00000 2.25380 A8 1.95270 0.00000 0.00000 0.00000 0.00000 1.95270 A9 2.02158 0.00000 0.00000 0.00000 0.00000 2.02158 A10 2.14702 -0.00000 0.00000 -0.00000 -0.00000 2.14702 A11 2.11453 0.00000 0.00000 0.00000 0.00000 2.11453 A12 1.92952 -0.00000 0.00000 -0.00000 -0.00000 1.92952 A13 2.21873 -0.00000 0.00000 -0.00000 -0.00000 2.21873 A14 2.13493 0.00000 0.00000 0.00000 0.00000 2.13493 A15 1.94369 0.00000 0.00000 0.00000 0.00000 1.94369 A16 1.88172 0.00000 0.00000 0.00000 0.00000 1.88172 A17 1.91143 -0.00000 0.00000 -0.00000 -0.00000 1.91143 A18 1.92816 -0.00000 0.00000 0.00000 0.00000 1.92816 A19 1.88669 0.00000 0.00000 -0.00000 -0.00000 1.88669 A20 1.91213 0.00000 0.00000 -0.00000 -0.00000 1.91213 A21 1.81920 0.00000 0.00000 -0.00000 -0.00000 1.81920 A22 1.94306 -0.00000 0.00000 -0.00000 -0.00000 1.94306 A23 1.95898 -0.00000 0.00000 -0.00000 -0.00000 1.95898 A24 1.89903 0.00000 0.00000 0.00000 0.00000 1.89904 A25 1.93109 -0.00000 0.00000 -0.00000 -0.00000 1.93109 A26 1.91027 0.00000 0.00000 -0.00000 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0.00000 -0.00000 -0.00000 2.00701 A46 1.96749 -0.00000 0.00000 -0.00000 -0.00000 1.96749 A47 2.18602 0.00000 0.00000 0.00000 0.00000 2.18602 A48 2.12821 0.00000 0.00000 -0.00000 -0.00000 2.12821 A49 1.95267 -0.00000 0.00000 -0.00000 -0.00000 1.95267 A50 2.09826 0.00000 0.00000 0.00000 0.00000 2.09826 A51 2.23221 0.00000 0.00000 0.00000 0.00000 2.23221 A52 2.00290 0.00000 0.00000 0.00000 0.00000 2.00290 A53 2.09908 -0.00000 0.00000 -0.00000 -0.00000 2.09908 A54 2.18119 0.00000 0.00000 0.00000 0.00000 2.18119 A55 2.11977 0.00000 0.00000 0.00000 0.00000 2.11977 A56 2.08573 -0.00000 0.00000 0.00000 0.00000 2.08573 A57 2.07768 -0.00000 0.00000 -0.00000 -0.00000 2.07768 A58 2.10706 -0.00000 0.00000 0.00000 0.00000 2.10706 A59 2.10375 -0.00000 0.00000 -0.00000 -0.00000 2.10375 A60 2.07237 0.00000 0.00000 0.00000 0.00000 2.07237 A61 2.09045 0.00000 0.00000 0.00000 0.00000 2.09045 A62 2.10074 -0.00000 0.00000 -0.00000 -0.00000 2.10074 A63 2.09199 -0.00000 0.00000 -0.00000 -0.00000 2.09199 A64 2.09355 0.00000 0.00000 -0.00000 -0.00000 2.09355 A65 2.09395 0.00000 0.00000 0.00000 0.00000 2.09395 A66 2.09569 -0.00000 0.00000 -0.00000 -0.00000 2.09569 A67 2.09027 0.00000 0.00000 0.00000 0.00000 2.09027 A68 2.09115 -0.00000 0.00000 -0.00000 -0.00000 2.09115 A69 2.10177 -0.00000 0.00000 -0.00000 -0.00000 2.10177 A70 2.10736 -0.00000 0.00000 -0.00000 -0.00000 2.10736 A71 2.07637 -0.00000 0.00000 -0.00000 -0.00000 2.07637 A72 2.09945 0.00000 0.00000 0.00000 0.00000 2.09945 A73 3.14162 0.00000 0.00000 0.00000 0.00000 3.14162 A74 3.14176 0.00000 0.00000 0.00000 0.00000 3.14176 D1 -0.01463 0.00000 0.00000 0.00000 0.00000 -0.01463 D2 3.06954 0.00000 0.00000 0.00000 0.00000 3.06954 D3 0.00537 -0.00000 0.00000 -0.00000 -0.00000 0.00536 D4 3.13754 -0.00000 0.00000 0.00000 0.00000 3.13754 D5 -2.98226 -0.00000 0.00000 -0.00000 -0.00000 -2.98226 D6 -0.93788 -0.00000 0.00000 0.00000 0.00000 -0.93788 D7 1.21037 0.00000 0.00000 -0.00000 -0.00000 1.21037 D8 0.00320 -0.00000 0.00000 -0.00000 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0.02002 D27 -3.06631 -0.00000 0.00000 -0.00000 -0.00000 -3.06631 D28 -0.01622 -0.00000 0.00000 0.00000 0.00000 -0.01622 D29 3.13137 0.00000 0.00000 0.00000 0.00000 3.13137 D30 1.18761 -0.00000 0.00000 -0.00000 -0.00000 1.18761 D31 -0.88702 -0.00000 0.00000 -0.00000 -0.00000 -0.88702 D32 -2.98628 -0.00000 0.00000 -0.00000 -0.00000 -2.98628 D33 -3.00493 0.00000 0.00000 0.00000 0.00000 -3.00492 D34 1.20363 0.00000 0.00000 0.00000 0.00000 1.20363 D35 -0.89563 -0.00000 0.00000 0.00000 0.00000 -0.89563 D36 -0.91288 0.00000 0.00000 0.00000 0.00000 -0.91288 D37 -2.98751 -0.00000 0.00000 0.00000 0.00000 -2.98751 D38 1.19641 -0.00000 0.00000 0.00000 0.00000 1.19641 D39 -0.08391 0.00000 0.00000 0.00000 0.00000 -0.08391 D40 -3.10298 0.00000 0.00000 0.00000 0.00000 -3.10298 D41 1.91132 0.00000 0.00000 0.00000 0.00000 1.91132 D42 -1.10775 0.00000 0.00000 0.00000 0.00000 -1.10775 D43 -2.25978 0.00000 0.00000 0.00000 0.00000 -2.25978 D44 1.00433 0.00000 0.00000 0.00000 0.00000 1.00433 D45 0.20841 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0.00000 0.00000 0.00000 -3.12008 D64 0.05955 0.00000 0.00000 0.00000 0.00000 0.05955 D65 0.06010 -0.00000 0.00000 -0.00000 -0.00000 0.06010 D66 -3.04346 0.00000 0.00000 0.00000 0.00000 -3.04346 D67 -0.02939 -0.00000 0.00000 0.00000 0.00000 -0.02939 D68 3.07232 -0.00000 0.00000 -0.00000 -0.00000 3.07232 D69 3.05382 -0.00000 0.00000 -0.00000 -0.00000 3.05382 D70 -0.02437 0.00000 0.00000 -0.00000 -0.00000 -0.02437 D71 0.03405 0.00000 0.00000 0.00000 0.00000 0.03405 D72 3.11323 0.00000 0.00000 0.00000 0.00000 3.11323 D73 -3.08248 0.00000 0.00000 0.00000 0.00000 -3.08248 D74 -0.00331 -0.00000 0.00000 0.00000 0.00000 -0.00331 D75 0.00485 0.00000 0.00000 0.00000 0.00000 0.00485 D76 3.14011 0.00000 0.00000 -0.00000 -0.00000 3.14011 D77 -3.12643 0.00000 0.00000 -0.00000 -0.00000 -3.12643 D78 0.00883 -0.00000 0.00000 -0.00000 -0.00000 0.00883 D79 -3.08524 -0.00000 0.00000 -0.00000 -0.00000 -3.08525 D80 0.05337 -0.00000 0.00000 -0.00000 -0.00000 0.05337 D81 0.06300 0.00000 0.00000 -0.00000 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D100 -3.14138 -0.00000 0.00000 -0.00000 -0.00000 -3.14138 D101 3.14039 -0.00000 0.00000 0.00000 0.00000 3.14039 D102 -0.00120 0.00000 0.00000 0.00000 0.00000 -0.00120 D103 0.00082 -0.00000 0.00000 -0.00000 -0.00000 0.00082 D104 -3.14115 0.00000 0.00000 0.00000 0.00000 -3.14114 D105 -3.14078 -0.00000 0.00000 -0.00000 -0.00000 -3.14078 D106 0.00044 0.00000 0.00000 0.00000 0.00000 0.00044 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000013 0.000006 NO RMS Displacement 0.000003 0.000004 YES Predicted change in Energy=-9.228064D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.175726 5.357356 7.775165 2 9 0 0.039444 7.367818 1.070416 3 9 0 2.829074 10.167614 4.825045 4 8 0 2.569175 5.935565 5.052241 5 1 0 1.619625 5.752495 5.047901 6 7 0 4.946170 6.168432 1.651975 7 7 0 4.798960 8.214937 2.636062 8 7 0 4.641366 7.222425 3.555128 9 7 0 1.772990 7.738331 8.786676 10 7 0 0.083085 9.097199 16.079741 11 6 0 4.981700 7.522433 1.521320 12 6 0 4.720385 6.019755 2.946537 13 6 0 4.279577 7.531775 4.917462 14 6 0 2.759974 7.335103 5.157081 15 6 0 1.972626 8.099979 4.047857 16 6 0 1.291084 7.382833 3.062747 17 6 0 0.697459 8.074086 2.015377 18 6 0 0.724758 9.467975 1.939634 19 6 0 1.427047 10.159982 2.905570 20 6 0 2.046136 9.487036 3.924870 21 6 0 2.370492 7.854600 6.483708 22 6 0 2.086490 7.135467 7.626819 23 6 0 1.806260 5.512968 9.415985 24 6 0 1.626285 6.854229 9.786508 25 6 0 1.295651 7.315248 11.137501 26 6 0 1.202324 6.420534 12.213897 27 6 0 0.890382 6.872896 13.484826 28 6 0 0.665296 8.241039 13.701873 29 6 0 0.757352 9.145091 12.631494 30 6 0 1.069897 8.681468 11.365651 31 6 0 0.345398 8.711310 15.008045 32 1 0 5.156792 8.018847 0.576663 33 1 0 4.611069 5.090774 3.486787 34 1 0 1.257291 6.300166 3.066543 35 1 0 0.163401 9.958212 1.145388 36 1 0 2.317585 8.932553 6.595267 37 1 0 1.725690 4.634344 10.041602 38 1 0 1.378779 5.360164 12.066262 39 1 0 0.821064 6.176287 14.312912 40 1 0 0.583155 10.201983 12.801795 41 1 0 1.143615 9.372193 10.532946 42 1 0 4.565171 8.563846 5.111655 43 1 0 4.819201 6.868649 5.598065 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.318423 0.000000 3 F 5.680551 5.451434 0.000000 4 O 2.811307 4.930093 4.246105 0.000000 5 H 2.811290 4.574563 4.583199 0.967047 0.000000 6 N 6.769539 5.084555 5.526656 4.155254 4.771920 7 N 6.438751 5.081520 3.533419 4.000675 4.689218 8 N 5.231308 5.231884 3.683915 2.862051 3.676954 9 N 2.618089 7.917267 4.765632 4.222545 4.236214 10 N 9.345135 15.108690 11.634192 11.738073 11.629682 11 C 7.188298 4.965190 4.748198 4.561341 5.183918 12 C 5.498155 5.219991 4.930577 3.011441 3.755246 13 C 4.161821 5.727597 3.010008 2.343401 3.202842 14 C 3.332746 4.909499 2.852743 1.416370 1.953706 15 C 4.632068 3.624694 2.369101 2.459542 2.575923 16 C 5.205001 2.352915 3.636772 2.772397 2.589745 17 C 6.537665 1.350832 4.101326 4.159224 3.928916 18 C 7.283950 2.373996 3.639126 5.056493 4.926145 19 C 6.880312 3.617929 2.376998 4.874254 4.904346 20 C 5.647639 4.082377 1.373497 3.762644 3.922998 21 C 2.818159 5.913922 2.882967 2.402347 2.654089 22 C 1.786519 6.872466 4.194673 2.881181 2.963341 23 C 1.689085 8.729870 6.617297 4.450044 4.378626 24 C 2.566712 8.874237 6.086159 4.913886 4.865003 25 C 3.989131 10.145295 7.094679 6.368342 6.295266 26 C 4.666925 11.243967 8.442870 7.307037 7.209154 27 C 6.045593 12.453377 9.466018 8.649013 8.542177 28 C 6.761870 12.677062 9.337649 9.151836 9.055099 29 C 6.320020 11.718900 8.141144 8.427861 8.352491 30 C 5.016389 10.429735 6.934180 7.046060 6.985345 31 C 8.180077 14.005573 10.582200 10.572038 10.468176 32 H 8.233391 5.182169 5.299455 5.573744 6.135134 33 H 4.938841 5.650091 5.544435 2.708071 3.438560 34 H 4.889124 2.570516 4.529900 2.407690 2.087345 35 H 8.316927 2.594442 4.548575 6.101880 5.919312 36 H 3.767534 6.177564 2.218262 3.380261 3.604755 37 H 2.421159 9.528771 7.684204 5.224784 5.118453 38 H 4.364475 11.257580 8.811932 7.137550 7.033442 39 H 6.726655 13.318947 10.487250 9.427294 9.309013 40 H 7.160565 12.081116 8.286970 9.066543 8.999727 41 H 4.978907 9.735305 6.004465 6.624255 6.588969 42 H 4.804718 6.184197 2.380810 3.300817 4.072346 43 H 3.743225 6.602639 3.929547 2.496234 3.433040 6 7 8 9 10 6 N 0.000000 7 N 2.275583 0.000000 8 N 2.196769 1.361836 0.000000 9 N 7.964773 6.871223 5.988559 0.000000 10 N 15.504442 14.274116 13.459519 7.608620 0.000000 11 C 1.360754 1.324993 2.083796 7.945303 15.440983 12 C 1.322488 2.218422 1.350201 6.763716 14.263809 13 C 3.600896 2.437469 1.443102 4.614809 12.027368 14 C 4.292592 3.359629 2.473578 3.782947 11.383111 15 C 4.279380 3.161415 2.852202 4.756790 12.220108 16 C 4.101793 3.630379 3.390068 5.755169 13.184857 17 C 4.670667 4.150590 4.318630 6.864401 14.114906 18 C 5.365637 4.319056 4.795012 7.139499 14.159515 19 C 5.467010 3.902004 4.402614 6.369574 13.285124 20 C 4.958768 3.295042 3.464158 5.173948 12.318540 21 C 5.729130 4.564174 3.759401 2.382055 9.942843 22 C 6.694153 5.781903 4.807663 1.344246 8.905837 23 C 8.400507 7.888235 6.731250 2.312873 7.760264 24 C 8.812637 7.940168 6.932271 1.342692 6.856907 25 C 10.228229 9.238889 8.288233 2.435822 5.391791 26 C 11.208663 10.387040 9.351167 3.715924 4.833424 27 C 12.528449 11.609209 10.620309 4.858043 3.511814 28 C 12.954598 11.812706 10.945463 5.063483 2.593499 29 C 12.122563 10.821666 10.057964 4.218189 3.513878 30 C 10.756223 9.504172 8.711399 2.834600 4.834178 31 C 14.353325 13.158517 12.322396 6.456790 1.168867 32 H 2.150510 2.099433 3.125892 8.884431 16.347807 33 H 2.154107 3.243368 2.132962 6.569100 13.969130 34 H 3.952997 4.049084 3.541362 5.920658 13.362091 35 H 6.123230 5.171994 5.774387 8.118370 14.959368 36 H 6.243874 4.727315 4.191294 2.554412 9.745529 37 H 9.116510 8.781096 7.567938 3.348404 7.685984 38 H 11.037977 10.429575 9.303327 4.070228 5.634916 39 H 13.316001 12.503143 11.463814 5.821119 3.492567 40 H 12.634236 11.183179 10.528424 4.858649 3.495075 41 H 10.178170 8.778471 8.096030 2.472867 5.653962 42 H 4.225228 2.510967 2.056208 4.688660 11.860543 43 H 4.009744 3.253669 2.080955 4.494774 11.715920 11 12 13 14 15 11 C 0.000000 12 C 2.087480 0.000000 13 C 3.467974 2.522907 0.000000 14 C 4.264964 3.234170 1.550900 0.000000 15 C 3.971332 3.618068 2.530038 1.560554 0.000000 16 C 4.002016 3.692098 3.520403 2.558544 1.396151 17 C 4.347774 4.612079 4.641958 3.830192 2.399520 18 C 4.699115 5.372999 5.025243 4.363853 2.805921 19 C 4.637712 5.290485 4.369452 3.850446 2.417869 20 C 4.272500 4.486734 3.129943 2.580450 1.394438 21 C 5.617298 4.626038 2.490371 1.476994 2.480298 22 C 6.768242 5.485184 3.508176 2.567691 3.708398 23 C 8.743404 7.113558 5.516302 4.729483 5.961301 24 C 8.945314 7.553476 5.586290 4.790416 5.882513 25 C 10.300525 8.972123 6.902143 6.157114 7.164994 26 C 11.394256 9.920752 7.996393 7.284322 8.372461 27 C 12.660421 11.245101 9.236909 8.547534 9.577753 28 C 12.942705 11.707053 9.525332 8.844312 9.743153 29 C 11.996421 10.921160 8.632216 7.946911 8.732009 30 C 10.656286 9.554698 7.294037 6.573842 7.396158 31 C 14.310852 13.109727 10.894445 10.235508 11.097176 32 H 1.081416 3.130994 4.455253 5.214640 4.711124 33 H 3.148555 1.080197 2.848720 3.354616 4.041225 34 H 4.213416 3.476500 3.751929 2.774798 2.171177 35 H 5.412055 6.286627 6.087613 5.451291 3.892384 36 H 5.901770 5.250816 2.937111 2.194523 2.702124 37 H 9.567542 7.824800 6.416717 5.676476 6.927956 38 H 11.351310 9.735027 8.014727 7.317435 8.494354 39 H 13.518425 12.017640 10.103125 9.430348 10.507047 40 H 12.400658 11.477535 9.108032 8.449804 9.109362 41 H 9.968044 9.032481 6.689922 5.971789 6.660492 42 H 3.761455 3.344282 1.088322 2.184173 2.840446 43 H 4.132032 2.785854 1.092772 2.156956 3.467319 16 17 18 19 20 16 C 0.000000 17 C 1.388239 0.000000 18 C 2.435144 1.396212 0.000000 19 C 2.784914 2.382374 1.380259 0.000000 20 C 2.396045 2.731579 2.384862 1.369343 0.000000 21 C 3.618102 4.776317 5.095099 4.359811 3.052492 22 C 4.639462 5.856509 6.295949 5.645595 4.385878 23 C 6.642698 7.909347 8.526873 8.007749 6.782559 24 C 6.752832 7.920937 8.319727 7.636426 6.439468 25 C 8.075037 9.173157 9.463662 8.710594 7.569804 26 C 9.202034 10.344029 10.727322 10.033888 8.878255 27 C 10.442237 11.533791 11.834412 11.091149 9.978088 28 C 10.692012 11.687733 11.826207 10.991940 9.952337 29 C 9.744298 10.670173 10.696784 9.801637 8.808132 30 C 8.406758 9.377380 9.465068 8.595727 7.547662 31 C 12.056090 13.013049 13.095794 12.236769 11.239708 32 H 4.639917 4.686001 4.858044 4.890733 4.800234 33 H 4.056556 5.136298 6.054502 6.014373 5.108613 34 H 1.083201 2.136623 3.404194 3.866900 3.393398 35 H 3.403015 2.142901 1.089165 2.176178 3.390017 36 H 3.991746 4.933272 4.949616 3.989174 2.740832 37 H 7.513154 8.792575 9.487241 9.030216 7.814456 38 H 9.228334 10.433113 10.947622 10.342091 9.151978 39 H 11.324437 12.443725 12.804003 12.098119 10.971475 40 H 10.163554 10.994900 10.887854 9.932230 9.025035 41 H 7.731957 8.627463 8.604047 7.673187 6.670412 42 H 4.038869 4.978555 5.062405 4.154791 2.933646 43 H 4.374908 5.592628 6.074955 5.439587 4.164783 21 22 23 24 25 21 C 0.000000 22 C 1.380040 0.000000 23 C 3.794713 2.431492 0.000000 24 C 3.530308 2.226015 1.403090 0.000000 25 C 4.806659 3.603143 2.544121 1.465278 0.000000 26 C 6.021314 4.725903 3.002786 2.502009 1.402801 27 C 7.222888 5.984636 4.386764 3.770869 2.422778 28 C 7.426906 6.336274 5.207015 4.263429 2.798293 29 C 6.485589 5.554455 4.963066 3.754603 2.422831 30 C 5.119436 4.171624 3.792469 2.478318 1.403415 31 C 8.803367 7.745785 6.605653 5.688047 4.222924 32 H 6.533271 7.740272 9.779525 9.931871 11.266532 33 H 4.651931 5.262521 6.572716 7.190632 8.629815 34 H 3.915674 4.709715 6.421562 6.752856 8.134631 35 H 6.147690 7.326329 9.532154 9.297510 10.397575 36 H 1.085001 2.084951 4.462226 3.870574 4.928682 37 H 4.841944 3.495278 1.081604 2.236704 2.927998 38 H 6.194401 4.833343 2.688876 2.736926 2.166070 39 H 8.155605 6.872057 5.038898 4.647184 3.406714 40 H 6.973019 6.200316 5.911561 4.624666 3.407457 41 H 4.494957 3.786493 4.071894 2.670258 2.149331 42 H 2.683687 3.809222 5.953714 5.780493 6.968470 43 H 2.784356 3.413904 5.048980 5.266686 6.580289 26 27 28 29 30 26 C 0.000000 27 C 1.384630 0.000000 28 C 2.411786 1.403420 0.000000 29 C 2.792060 2.430790 1.404099 0.000000 30 C 2.418446 2.791784 2.411558 1.383832 0.000000 31 C 3.713387 2.448871 1.424632 2.450687 3.713869 32 H 12.394258 13.643171 13.874222 12.881865 11.556125 33 H 9.463099 10.815741 11.394792 10.719808 9.354650 34 H 9.148310 10.440462 10.827174 9.991588 8.636024 35 H 11.666465 12.740070 12.683292 11.530159 10.339515 36 H 6.254841 7.331105 7.328853 6.238232 4.937239 37 H 2.860638 4.191020 5.246930 5.290752 4.308408 38 H 1.085042 2.130543 3.388764 3.877026 3.408419 39 H 2.147296 1.084341 2.158897 3.412480 3.876106 40 H 3.876642 3.412292 2.159209 1.084604 2.147415 41 H 3.397254 3.876107 3.398587 2.145852 1.084404 42 H 8.145205 9.299106 9.439548 8.448983 7.165420 43 H 7.553267 8.811165 9.209239 8.435042 7.113975 31 32 33 34 35 31 C 0.000000 32 H 15.228060 0.000000 33 H 12.807952 4.164163 0.000000 34 H 12.216572 4.935532 3.589856 0.000000 35 H 13.919811 5.386886 6.996846 4.274194 0.000000 36 H 8.643686 6.717109 5.448118 4.528309 5.949258 37 H 6.572094 10.621317 7.176304 7.186501 10.484605 38 H 4.577351 12.383572 9.172113 9.049491 11.911535 39 H 2.671294 14.521642 11.521608 11.255507 13.715654 40 H 2.673233 13.233975 11.363007 10.509699 11.666509 41 H 4.593521 10.819644 8.944391 8.074493 9.456769 42 H 10.759497 4.605778 3.834649 4.499867 6.086962 43 H 10.581023 5.162499 2.767969 4.406696 7.144802 36 37 38 39 40 36 H 0.000000 37 H 5.540953 0.000000 38 H 6.601143 2.178626 0.000000 39 H 8.330583 4.630338 2.454494 0.000000 40 H 6.568157 6.318438 4.961575 4.306541 0.000000 41 H 4.132408 4.798691 4.301480 4.960443 2.479989 42 H 2.718216 6.914334 8.293565 10.216746 8.813524 43 H 3.392962 5.857213 7.479947 9.613169 8.997162 41 42 43 41 H 0.000000 42 H 6.461491 0.000000 43 H 6.643095 1.781802 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): 0.3450177 0.0570255 0.0542938 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2809.4502568943 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-17377.chk" B after Tr= 0.000002 -0.000001 0.000001 Rot= 1.000000 0.000000 -0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37002432. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1935. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 1683 173. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1935. Iteration 1 A^-1*A deviation from orthogonality is 2.27D-15 for 3291 1775. Error on total polarization charges = 0.00971 SCF Done: E(RM06L) = -1754.61736568 A.U. after 4 cycles NFock= 4 Conv=0.87D-08 -V/T= 2.0065 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000001519 0.000000175 0.000000579 2 9 0.000001974 -0.000000030 -0.000000773 3 9 0.000002203 -0.000000690 -0.000000163 4 8 -0.000000242 -0.000000577 0.000000467 5 1 -0.000000286 -0.000000066 0.000000135 6 7 0.000001115 -0.000002492 0.000001287 7 7 0.000001821 -0.000002228 0.000000817 8 7 0.000001038 -0.000001980 0.000000999 9 7 -0.000000584 0.000000419 -0.000000141 10 7 -0.000002514 0.000002862 -0.000001060 11 6 0.000001988 -0.000002545 0.000001033 12 6 0.000000580 -0.000002131 0.000001212 13 6 0.000000731 -0.000001513 0.000000798 14 6 0.000000452 -0.000000645 0.000000327 15 6 0.000001397 -0.000000585 -0.000000038 16 6 0.000001286 -0.000000284 -0.000000291 17 6 0.000002001 -0.000000194 -0.000000634 18 6 0.000002697 -0.000000483 -0.000001012 19 6 0.000002882 0.000000390 -0.000000761 20 6 0.000002102 -0.000000817 -0.000000374 21 6 0.000000266 -0.000000237 0.000000137 22 6 -0.000000500 0.000000241 0.000000011 23 6 -0.000002016 0.000000682 0.000000124 24 6 -0.000001427 0.000000948 -0.000000120 25 6 -0.000001672 0.000001252 -0.000000282 26 6 -0.000002547 0.000001534 -0.000000152 27 6 -0.000002769 0.000001930 -0.000000327 28 6 -0.000002111 0.000002088 -0.000000674 29 6 -0.000001237 0.000001855 -0.000000825 30 6 -0.000001026 0.000001427 -0.000000608 31 6 -0.000002340 0.000002531 -0.000000850 32 1 0.000002529 -0.000002816 0.000001007 33 1 -0.000000100 -0.000001959 0.000001362 34 1 0.000000705 -0.000000250 -0.000000077 35 1 0.000003352 0.000000006 -0.000001209 36 1 0.000000839 -0.000000187 -0.000000218 37 1 -0.000002713 0.000000888 0.000000367 38 1 -0.000003070 0.000001431 0.000000152 39 1 -0.000003441 0.000002141 -0.000000221 40 1 -0.000000737 0.000001969 -0.000001073 41 1 -0.000000361 0.000001230 -0.000000695 42 1 0.000001173 -0.000001635 0.000000675 43 1 0.000000081 -0.000001658 0.000001089 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003441 RMS 0.000001414 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000414 RMS 0.000000055 Search for a local minimum. Step number 39 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 39 DE= -5.78D-11 DEPred=-9.23D-12 R= 6.26D+00 Trust test= 6.26D+00 RLast= 1.57D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 0 ITU= 0 0 0 0 0 0 0 0 0 0 1 1 1 0 1 0 -1 1 0 Eigenvalues --- 0.00239 0.00535 0.00653 0.00951 0.01139 Eigenvalues --- 0.01247 0.01520 0.01580 0.01655 0.01799 Eigenvalues --- 0.01808 0.01829 0.01990 0.02039 0.02046 Eigenvalues --- 0.02063 0.02120 0.02127 0.02134 0.02170 Eigenvalues --- 0.02172 0.02192 0.02206 0.02212 0.02245 Eigenvalues --- 0.02272 0.02287 0.02384 0.02444 0.02456 Eigenvalues --- 0.02466 0.03276 0.03662 0.04601 0.05281 Eigenvalues --- 0.05533 0.05948 0.06582 0.07106 0.07496 Eigenvalues --- 0.08544 0.08578 0.09201 0.12675 0.13284 Eigenvalues --- 0.15084 0.15442 0.15866 0.15983 0.16000 Eigenvalues --- 0.16003 0.16007 0.16028 0.16039 0.16181 Eigenvalues --- 0.16429 0.17511 0.20350 0.21321 0.22106 Eigenvalues --- 0.22944 0.23182 0.23447 0.23633 0.24043 Eigenvalues --- 0.24147 0.24212 0.24768 0.24876 0.25023 Eigenvalues --- 0.25047 0.25210 0.25799 0.26077 0.26174 Eigenvalues --- 0.26734 0.30666 0.32351 0.33788 0.34088 Eigenvalues --- 0.34278 0.34653 0.34877 0.35032 0.35107 Eigenvalues --- 0.35144 0.35191 0.35292 0.35547 0.35672 Eigenvalues --- 0.35841 0.36321 0.36944 0.37989 0.39720 Eigenvalues --- 0.40393 0.41361 0.41687 0.41796 0.42319 Eigenvalues --- 0.43341 0.43782 0.44653 0.45122 0.45457 Eigenvalues --- 0.45880 0.46503 0.46690 0.46915 0.49088 Eigenvalues --- 0.50502 0.51012 0.51331 0.51615 0.52529 Eigenvalues --- 0.53138 0.54277 0.54761 0.56258 0.58786 Eigenvalues --- 0.59584 0.67060 1.22460 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 39 38 37 36 35 34 33 32 31 30 RFO step: Lambda=-2.17790242D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.38748122D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000106 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 3.37603 -0.00000 0.00000 -0.00000 -0.00000 3.37603 R2 3.19191 -0.00000 0.00000 -0.00000 -0.00000 3.19191 R3 2.55270 0.00000 0.00000 0.00000 0.00000 2.55270 R4 2.59553 0.00000 0.00000 0.00000 0.00000 2.59553 R5 1.82745 -0.00000 0.00000 -0.00000 -0.00000 1.82745 R6 2.67655 0.00000 0.00000 -0.00000 -0.00000 2.67655 R7 2.57145 -0.00000 0.00000 -0.00000 -0.00000 2.57145 R8 2.49914 -0.00000 0.00000 0.00000 0.00000 2.49914 R9 2.57350 0.00000 0.00000 -0.00000 -0.00000 2.57350 R10 2.50387 0.00000 0.00000 0.00000 0.00000 2.50387 R11 2.55151 0.00000 0.00000 -0.00000 -0.00000 2.55151 R12 2.72707 -0.00000 0.00000 0.00000 0.00000 2.72707 R13 2.54026 -0.00000 0.00000 0.00000 0.00000 2.54026 R14 2.53732 -0.00000 0.00000 -0.00000 -0.00000 2.53732 R15 2.20884 -0.00000 0.00000 -0.00000 -0.00000 2.20884 R16 2.04358 -0.00000 0.00000 -0.00000 -0.00000 2.04358 R17 2.04128 -0.00000 0.00000 -0.00000 -0.00000 2.04128 R18 2.93078 0.00000 0.00000 0.00000 0.00000 2.93078 R19 2.05663 -0.00000 0.00000 -0.00000 -0.00000 2.05663 R20 2.06504 -0.00000 0.00000 -0.00000 -0.00000 2.06504 R21 2.94902 -0.00000 0.00000 -0.00000 -0.00000 2.94902 R22 2.79111 -0.00000 0.00000 0.00000 0.00000 2.79111 R23 2.63834 0.00000 0.00000 0.00000 0.00000 2.63834 R24 2.63511 0.00000 0.00000 0.00000 0.00000 2.63511 R25 2.62339 0.00000 0.00000 0.00000 0.00000 2.62339 R26 2.04695 0.00000 0.00000 -0.00000 -0.00000 2.04695 R27 2.63846 0.00000 0.00000 0.00000 0.00000 2.63846 R28 2.60831 0.00000 0.00000 0.00000 0.00000 2.60831 R29 2.05822 0.00000 0.00000 0.00000 0.00000 2.05822 R30 2.58768 0.00000 0.00000 0.00000 0.00000 2.58768 R31 2.60790 -0.00000 0.00000 -0.00000 -0.00000 2.60790 R32 2.05035 -0.00000 0.00000 -0.00000 -0.00000 2.05035 R33 2.65146 -0.00000 0.00000 0.00000 0.00000 2.65146 R34 2.04394 -0.00000 0.00000 -0.00000 -0.00000 2.04393 R35 2.76897 -0.00000 0.00000 -0.00000 -0.00000 2.76897 R36 2.65091 -0.00000 0.00000 -0.00000 -0.00000 2.65091 R37 2.65207 -0.00000 0.00000 -0.00000 -0.00000 2.65207 R38 2.61657 -0.00000 0.00000 0.00000 0.00000 2.61657 R39 2.05043 -0.00000 0.00000 -0.00000 -0.00000 2.05043 R40 2.65208 -0.00000 0.00000 -0.00000 -0.00000 2.65208 R41 2.04911 -0.00000 0.00000 -0.00000 -0.00000 2.04911 R42 2.65336 0.00000 0.00000 0.00000 0.00000 2.65336 R43 2.69216 0.00000 0.00000 0.00000 0.00000 2.69216 R44 2.61506 -0.00000 0.00000 -0.00000 -0.00000 2.61506 R45 2.04961 -0.00000 0.00000 -0.00000 -0.00000 2.04961 R46 2.04923 -0.00000 0.00000 -0.00000 -0.00000 2.04923 A1 1.54884 -0.00000 0.00000 -0.00000 -0.00000 1.54884 A2 1.89617 0.00000 0.00000 0.00000 0.00000 1.89617 A3 1.78269 0.00000 0.00000 -0.00000 -0.00000 1.78269 A4 1.77505 0.00000 0.00000 -0.00000 -0.00000 1.77505 A5 1.91581 -0.00000 0.00000 -0.00000 -0.00000 1.91581 A6 2.10585 0.00000 0.00000 0.00000 0.00000 2.10585 A7 2.25380 0.00000 0.00000 -0.00000 -0.00000 2.25380 A8 1.95270 -0.00000 0.00000 -0.00000 -0.00000 1.95270 A9 2.02158 -0.00000 0.00000 0.00000 0.00000 2.02158 A10 2.14702 0.00000 0.00000 0.00000 0.00000 2.14702 A11 2.11453 0.00000 0.00000 -0.00000 -0.00000 2.11453 A12 1.92952 0.00000 0.00000 0.00000 0.00000 1.92952 A13 2.21873 -0.00000 0.00000 0.00000 0.00000 2.21873 A14 2.13493 -0.00000 0.00000 -0.00000 -0.00000 2.13493 A15 1.94369 -0.00000 0.00000 -0.00000 -0.00000 1.94369 A16 1.88172 0.00000 0.00000 -0.00000 -0.00000 1.88172 A17 1.91143 0.00000 0.00000 0.00000 0.00000 1.91143 A18 1.92816 0.00000 0.00000 0.00000 0.00000 1.92816 A19 1.88669 0.00000 0.00000 0.00000 0.00000 1.88669 A20 1.91213 -0.00000 0.00000 0.00000 0.00000 1.91213 A21 1.81920 -0.00000 0.00000 0.00000 0.00000 1.81920 A22 1.94306 -0.00000 0.00000 0.00000 0.00000 1.94306 A23 1.95898 0.00000 0.00000 0.00000 0.00000 1.95898 A24 1.89904 -0.00000 0.00000 -0.00000 -0.00000 1.89903 A25 1.93109 0.00000 0.00000 -0.00000 -0.00000 1.93109 A26 1.91027 -0.00000 0.00000 0.00000 0.00000 1.91027 A27 2.08985 -0.00000 0.00000 0.00000 0.00000 2.08985 A28 2.12190 0.00000 0.00000 0.00000 0.00000 2.12190 A29 2.06513 0.00000 0.00000 -0.00000 -0.00000 2.06513 A30 2.07752 0.00000 0.00000 -0.00000 -0.00000 2.07752 A31 2.12488 -0.00000 0.00000 0.00000 0.00000 2.12488 A32 2.07944 -0.00000 0.00000 0.00000 0.00000 2.07944 A33 2.06659 -0.00000 0.00000 -0.00000 -0.00000 2.06659 A34 2.08696 0.00000 0.00000 -0.00000 -0.00000 2.08696 A35 2.12901 0.00000 0.00000 0.00000 0.00000 2.12901 A36 2.06293 0.00000 0.00000 0.00000 0.00000 2.06293 A37 2.07013 -0.00000 0.00000 -0.00000 -0.00000 2.07012 A38 2.14946 -0.00000 0.00000 -0.00000 -0.00000 2.14946 A39 2.09969 -0.00000 0.00000 -0.00000 -0.00000 2.09969 A40 2.05458 -0.00000 0.00000 -0.00000 -0.00000 2.05458 A41 2.09677 -0.00000 0.00000 -0.00000 -0.00000 2.09677 A42 2.13017 0.00000 0.00000 0.00000 0.00000 2.13017 A43 2.23315 -0.00000 0.00000 -0.00000 -0.00000 2.23315 A44 2.04278 -0.00000 0.00000 -0.00000 -0.00000 2.04278 A45 2.00701 0.00000 0.00000 0.00000 0.00000 2.00701 A46 1.96749 0.00000 0.00000 0.00000 0.00000 1.96749 A47 2.18602 0.00000 0.00000 0.00000 0.00000 2.18602 A48 2.12821 -0.00000 0.00000 -0.00000 -0.00000 2.12821 A49 1.95267 0.00000 0.00000 0.00000 0.00000 1.95267 A50 2.09826 -0.00000 0.00000 -0.00000 -0.00000 2.09826 A51 2.23221 -0.00000 0.00000 -0.00000 -0.00000 2.23221 A52 2.00290 -0.00000 0.00000 -0.00000 -0.00000 2.00290 A53 2.09908 0.00000 0.00000 0.00000 0.00000 2.09908 A54 2.18119 -0.00000 0.00000 -0.00000 -0.00000 2.18119 A55 2.11977 -0.00000 0.00000 -0.00000 -0.00000 2.11977 A56 2.08573 0.00000 0.00000 -0.00000 -0.00000 2.08573 A57 2.07768 0.00000 0.00000 0.00000 0.00000 2.07768 A58 2.10706 0.00000 0.00000 -0.00000 -0.00000 2.10706 A59 2.10375 0.00000 0.00000 0.00000 0.00000 2.10375 A60 2.07237 -0.00000 0.00000 -0.00000 -0.00000 2.07237 A61 2.09045 -0.00000 0.00000 -0.00000 -0.00000 2.09045 A62 2.10074 0.00000 0.00000 0.00000 0.00000 2.10074 A63 2.09199 0.00000 0.00000 0.00000 0.00000 2.09199 A64 2.09355 -0.00000 0.00000 0.00000 0.00000 2.09355 A65 2.09395 0.00000 0.00000 -0.00000 -0.00000 2.09395 A66 2.09569 0.00000 0.00000 -0.00000 -0.00000 2.09569 A67 2.09027 -0.00000 0.00000 -0.00000 -0.00000 2.09027 A68 2.09115 0.00000 0.00000 0.00000 0.00000 2.09115 A69 2.10177 0.00000 0.00000 0.00000 0.00000 2.10177 A70 2.10736 0.00000 0.00000 -0.00000 -0.00000 2.10736 A71 2.07637 0.00000 0.00000 0.00000 0.00000 2.07637 A72 2.09945 -0.00000 0.00000 -0.00000 -0.00000 2.09945 A73 3.14162 0.00000 0.00000 -0.00000 -0.00000 3.14162 A74 3.14176 -0.00000 0.00000 -0.00000 -0.00000 3.14176 D1 -0.01463 0.00000 0.00000 0.00000 0.00000 -0.01463 D2 3.06954 0.00000 0.00000 0.00000 0.00000 3.06954 D3 0.00536 -0.00000 0.00000 -0.00000 -0.00000 0.00536 D4 3.13754 -0.00000 0.00000 -0.00000 -0.00000 3.13754 D5 -2.98226 0.00000 0.00000 0.00000 0.00000 -2.98226 D6 -0.93788 0.00000 0.00000 0.00000 0.00000 -0.93787 D7 1.21037 0.00000 0.00000 0.00000 0.00000 1.21037 D8 0.00320 -0.00000 0.00000 -0.00000 -0.00000 0.00320 D9 3.13438 0.00000 0.00000 0.00000 0.00000 3.13438 D10 -0.01170 0.00000 0.00000 0.00000 0.00000 -0.01170 D11 3.13377 0.00000 0.00000 0.00000 0.00000 3.13377 D12 -0.01327 -0.00000 0.00000 -0.00000 -0.00000 -0.01327 D13 -3.03326 -0.00000 0.00000 -0.00000 -0.00000 -3.03326 D14 0.00624 0.00000 0.00000 0.00000 0.00000 0.00624 D15 -3.12514 0.00000 0.00000 0.00000 0.00000 -3.12514 D16 0.01661 0.00000 0.00000 0.00000 0.00000 0.01661 D17 -3.12864 0.00000 0.00000 0.00000 0.00000 -3.12864 D18 3.02327 0.00000 0.00000 0.00000 0.00000 3.02327 D19 -0.12199 0.00000 0.00000 0.00000 0.00000 -0.12198 D20 1.72661 0.00000 0.00000 0.00000 0.00000 1.72661 D21 -0.39134 0.00000 0.00000 0.00000 0.00000 -0.39134 D22 -2.47072 -0.00000 0.00000 0.00000 0.00000 -2.47072 D23 -1.26728 0.00000 0.00000 0.00000 0.00000 -1.26728 D24 2.89796 0.00000 0.00000 0.00000 0.00000 2.89796 D25 0.81858 0.00000 0.00000 0.00000 0.00000 0.81858 D26 0.02002 -0.00000 0.00000 -0.00000 -0.00000 0.02002 D27 -3.06631 -0.00000 0.00000 -0.00000 -0.00000 -3.06631 D28 -0.01622 -0.00000 0.00000 -0.00000 -0.00000 -0.01622 D29 3.13137 -0.00000 0.00000 -0.00000 -0.00000 3.13137 D30 1.18761 -0.00000 0.00000 -0.00000 -0.00000 1.18761 D31 -0.88702 -0.00000 0.00000 -0.00000 -0.00000 -0.88702 D32 -2.98628 0.00000 0.00000 -0.00000 -0.00000 -2.98628 D33 -3.00492 -0.00000 0.00000 -0.00000 -0.00000 -3.00493 D34 1.20363 -0.00000 0.00000 -0.00000 -0.00000 1.20362 D35 -0.89563 0.00000 0.00000 -0.00000 -0.00000 -0.89564 D36 -0.91288 -0.00000 0.00000 -0.00000 -0.00000 -0.91288 D37 -2.98751 0.00000 0.00000 -0.00000 -0.00000 -2.98751 D38 1.19641 0.00000 0.00000 -0.00000 -0.00000 1.19641 D39 -0.08391 0.00000 0.00000 -0.00000 -0.00000 -0.08391 D40 -3.10298 0.00000 0.00000 -0.00000 -0.00000 -3.10298 D41 1.91132 -0.00000 0.00000 -0.00000 -0.00000 1.91132 D42 -1.10775 -0.00000 0.00000 -0.00000 -0.00000 -1.10775 D43 -2.25978 -0.00000 0.00000 -0.00000 -0.00000 -2.25978 D44 1.00433 -0.00000 0.00000 -0.00000 -0.00000 1.00433 D45 0.20840 0.00000 0.00000 0.00000 0.00000 0.20840 D46 -2.95869 0.00000 0.00000 0.00000 0.00000 -2.95869 D47 -1.81566 0.00000 0.00000 0.00000 0.00000 -1.81566 D48 1.30043 -0.00000 0.00000 0.00000 0.00000 1.30043 D49 2.37499 0.00000 0.00000 0.00000 0.00000 2.37499 D50 -0.79210 0.00000 0.00000 0.00000 0.00000 -0.79210 D51 -3.04063 -0.00000 0.00000 -0.00000 -0.00000 -3.04063 D52 0.04462 -0.00000 0.00000 0.00000 0.00000 0.04462 D53 -0.01759 0.00000 0.00000 -0.00000 -0.00000 -0.01759 D54 3.06766 0.00000 0.00000 0.00000 0.00000 3.06766 D55 -0.01071 -0.00000 0.00000 -0.00000 -0.00000 -0.01071 D56 3.06894 0.00000 0.00000 0.00000 0.00000 3.06894 D57 -3.03146 -0.00000 0.00000 -0.00000 -0.00000 -3.03146 D58 0.04819 0.00000 0.00000 0.00000 0.00000 0.04819 D59 -3.13975 -0.00000 0.00000 -0.00000 -0.00000 -3.13975 D60 -0.03631 0.00000 0.00000 0.00000 0.00000 -0.03630 D61 0.05671 -0.00000 0.00000 -0.00000 -0.00000 0.05671 D62 -3.12304 0.00000 0.00000 -0.00000 -0.00000 -3.12304 D63 -3.12008 0.00000 0.00000 0.00000 0.00000 -3.12008 D64 0.05955 -0.00000 0.00000 -0.00000 -0.00000 0.05955 D65 0.06010 -0.00000 0.00000 -0.00000 -0.00000 0.06010 D66 -3.04346 -0.00000 0.00000 -0.00000 -0.00000 -3.04346 D67 -0.02939 0.00000 0.00000 0.00000 0.00000 -0.02939 D68 3.07232 0.00000 0.00000 0.00000 0.00000 3.07232 D69 3.05382 0.00000 0.00000 0.00000 0.00000 3.05382 D70 -0.02437 -0.00000 0.00000 -0.00000 -0.00000 -0.02437 D71 0.03405 0.00000 0.00000 -0.00000 -0.00000 0.03405 D72 3.11323 -0.00000 0.00000 -0.00000 -0.00000 3.11323 D73 -3.08248 0.00000 0.00000 0.00000 0.00000 -3.08248 D74 -0.00331 -0.00000 0.00000 -0.00000 -0.00000 -0.00331 D75 0.00485 0.00000 0.00000 0.00000 0.00000 0.00485 D76 3.14011 0.00000 0.00000 0.00000 0.00000 3.14011 D77 -3.12643 -0.00000 0.00000 -0.00000 -0.00000 -3.12643 D78 0.00883 -0.00000 0.00000 0.00000 0.00000 0.00883 D79 -3.08525 0.00000 0.00000 0.00000 0.00000 -3.08525 D80 0.05337 -0.00000 0.00000 -0.00000 -0.00000 0.05337 D81 0.06300 -0.00000 0.00000 -0.00000 -0.00000 0.06300 D82 -3.08156 -0.00000 0.00000 -0.00000 -0.00000 -3.08156 D83 3.14027 -0.00000 0.00000 -0.00000 -0.00000 3.14027 D84 0.00436 -0.00000 0.00000 0.00000 0.00000 0.00436 D85 0.00164 -0.00000 0.00000 0.00000 0.00000 0.00164 D86 -3.13427 0.00000 0.00000 0.00000 0.00000 -3.13427 D87 -3.14043 0.00000 0.00000 0.00000 0.00000 -3.14043 D88 0.00154 0.00000 0.00000 0.00000 0.00000 0.00154 D89 -0.00174 -0.00000 0.00000 -0.00000 -0.00000 -0.00174 D90 3.14023 0.00000 0.00000 0.00000 0.00000 3.14023 D91 -0.00064 0.00000 0.00000 0.00000 0.00000 -0.00064 D92 -3.14017 0.00000 0.00000 0.00000 0.00000 -3.14017 D93 3.13538 -0.00000 0.00000 -0.00000 -0.00000 3.13538 D94 -0.00415 -0.00000 0.00000 -0.00000 -0.00000 -0.00415 D95 -0.00030 0.00000 0.00000 -0.00000 -0.00000 -0.00030 D96 -3.14048 -0.00000 0.00000 -0.00000 -0.00000 -3.14048 D97 3.13924 -0.00000 0.00000 -0.00000 -0.00000 3.13924 D98 -0.00094 -0.00000 0.00000 -0.00000 -0.00000 -0.00094 D99 0.00020 -0.00000 0.00000 0.00000 0.00000 0.00020 D100 -3.14138 -0.00000 0.00000 -0.00000 -0.00000 -3.14138 D101 3.14039 -0.00000 0.00000 0.00000 0.00000 3.14039 D102 -0.00120 -0.00000 0.00000 -0.00000 -0.00000 -0.00120 D103 0.00082 0.00000 0.00000 0.00000 0.00000 0.00082 D104 -3.14114 -0.00000 0.00000 -0.00000 -0.00000 -3.14114 D105 -3.14078 0.00000 0.00000 0.00000 0.00000 -3.14078 D106 0.00044 0.00000 0.00000 -0.00000 -0.00000 0.00044 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000006 0.000006 YES RMS Displacement 0.000001 0.000004 YES Predicted change in Energy=-1.528689D-12 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,22) 1.7865 -DE/DX = 0.0 ! ! R2 R(1,23) 1.6891 -DE/DX = 0.0 ! ! R3 R(2,17) 1.3508 -DE/DX = 0.0 ! ! R4 R(3,20) 1.3735 -DE/DX = 0.0 ! ! R5 R(4,5) 0.967 -DE/DX = 0.0 ! ! R6 R(4,14) 1.4164 -DE/DX = 0.0 ! ! R7 R(6,11) 1.3608 -DE/DX = 0.0 ! ! R8 R(6,12) 1.3225 -DE/DX = 0.0 ! ! R9 R(7,8) 1.3618 -DE/DX = 0.0 ! ! R10 R(7,11) 1.325 -DE/DX = 0.0 ! ! R11 R(8,12) 1.3502 -DE/DX = 0.0 ! ! R12 R(8,13) 1.4431 -DE/DX = 0.0 ! ! R13 R(9,22) 1.3442 -DE/DX = 0.0 ! ! R14 R(9,24) 1.3427 -DE/DX = 0.0 ! ! R15 R(10,31) 1.1689 -DE/DX = 0.0 ! ! R16 R(11,32) 1.0814 -DE/DX = 0.0 ! ! R17 R(12,33) 1.0802 -DE/DX = 0.0 ! ! R18 R(13,14) 1.5509 -DE/DX = 0.0 ! ! R19 R(13,42) 1.0883 -DE/DX = 0.0 ! ! R20 R(13,43) 1.0928 -DE/DX = 0.0 ! ! R21 R(14,15) 1.5606 -DE/DX = 0.0 ! ! R22 R(14,21) 1.477 -DE/DX = 0.0 ! ! R23 R(15,16) 1.3962 -DE/DX = 0.0 ! ! R24 R(15,20) 1.3944 -DE/DX = 0.0 ! ! R25 R(16,17) 1.3882 -DE/DX = 0.0 ! ! R26 R(16,34) 1.0832 -DE/DX = 0.0 ! ! R27 R(17,18) 1.3962 -DE/DX = 0.0 ! ! R28 R(18,19) 1.3803 -DE/DX = 0.0 ! ! R29 R(18,35) 1.0892 -DE/DX = 0.0 ! ! R30 R(19,20) 1.3693 -DE/DX = 0.0 ! ! R31 R(21,22) 1.38 -DE/DX = 0.0 ! ! R32 R(21,36) 1.085 -DE/DX = 0.0 ! ! R33 R(23,24) 1.4031 -DE/DX = 0.0 ! ! R34 R(23,37) 1.0816 -DE/DX = 0.0 ! ! R35 R(24,25) 1.4653 -DE/DX = 0.0 ! ! R36 R(25,26) 1.4028 -DE/DX = 0.0 ! ! R37 R(25,30) 1.4034 -DE/DX = 0.0 ! ! R38 R(26,27) 1.3846 -DE/DX = 0.0 ! ! R39 R(26,38) 1.085 -DE/DX = 0.0 ! ! R40 R(27,28) 1.4034 -DE/DX = 0.0 ! ! R41 R(27,39) 1.0843 -DE/DX = 0.0 ! ! R42 R(28,29) 1.4041 -DE/DX = 0.0 ! ! R43 R(28,31) 1.4246 -DE/DX = 0.0 ! ! R44 R(29,30) 1.3838 -DE/DX = 0.0 ! ! R45 R(29,40) 1.0846 -DE/DX = 0.0 ! ! R46 R(30,41) 1.0844 -DE/DX = 0.0 ! ! A1 A(22,1,23) 88.7419 -DE/DX = 0.0 ! ! A2 A(5,4,14) 108.6426 -DE/DX = 0.0 ! ! A3 A(11,6,12) 102.1406 -DE/DX = 0.0 ! ! A4 A(8,7,11) 101.7028 -DE/DX = 0.0 ! ! A5 A(7,8,12) 109.7676 -DE/DX = 0.0 ! ! A6 A(7,8,13) 120.6561 -DE/DX = 0.0 ! ! A7 A(12,8,13) 129.1333 -DE/DX = 0.0 ! ! A8 A(22,9,24) 111.8813 -DE/DX = 0.0 ! ! A9 A(6,11,7) 115.828 -DE/DX = 0.0 ! ! A10 A(6,11,32) 123.0154 -DE/DX = 0.0 ! ! A11 A(7,11,32) 121.1538 -DE/DX = 0.0 ! ! A12 A(6,12,8) 110.5531 -DE/DX = 0.0 ! ! A13 A(6,12,33) 127.1239 -DE/DX = 0.0 ! ! A14 A(8,12,33) 122.3226 -DE/DX = 0.0 ! ! A15 A(8,13,14) 111.3655 -DE/DX = 0.0 ! ! A16 A(8,13,42) 107.8149 -DE/DX = 0.0 ! ! A17 A(8,13,43) 109.5167 -DE/DX = 0.0 ! ! A18 A(14,13,42) 110.4757 -DE/DX = 0.0 ! ! A19 A(14,13,43) 108.0994 -DE/DX = 0.0 ! ! A20 A(42,13,43) 109.5572 -DE/DX = 0.0 ! ! A21 A(4,14,13) 104.2326 -DE/DX = 0.0 ! ! A22 A(4,14,15) 111.3293 -DE/DX = 0.0 ! ! A23 A(4,14,21) 112.2413 -DE/DX = 0.0 ! ! A24 A(13,14,15) 108.8067 -DE/DX = 0.0 ! ! A25 A(13,14,21) 110.6433 -DE/DX = 0.0 ! ! A26 A(15,14,21) 109.4504 -DE/DX = 0.0 ! ! A27 A(14,15,16) 119.7394 -DE/DX = 0.0 ! ! A28 A(14,15,20) 121.576 -DE/DX = 0.0 ! ! A29 A(16,15,20) 118.3231 -DE/DX = 0.0 ! ! A30 A(15,16,17) 119.0329 -DE/DX = 0.0 ! ! A31 A(15,16,34) 121.7466 -DE/DX = 0.0 ! ! A32 A(17,16,34) 119.1432 -DE/DX = 0.0 ! ! A33 A(2,17,16) 118.4069 -DE/DX = 0.0 ! ! A34 A(2,17,18) 119.5738 -DE/DX = 0.0 ! ! A35 A(16,17,18) 121.9835 -DE/DX = 0.0 ! ! A36 A(17,18,19) 118.1973 -DE/DX = 0.0 ! ! A37 A(17,18,35) 118.6095 -DE/DX = 0.0 ! ! A38 A(19,18,35) 123.1549 -DE/DX = 0.0 ! ! A39 A(18,19,20) 120.3033 -DE/DX = 0.0 ! ! A40 A(3,20,15) 117.7187 -DE/DX = 0.0 ! ! A41 A(3,20,19) 120.1362 -DE/DX = 0.0 ! ! A42 A(15,20,19) 122.0497 -DE/DX = 0.0 ! ! A43 A(14,21,22) 127.95 -DE/DX = 0.0 ! ! A44 A(14,21,36) 117.0425 -DE/DX = 0.0 ! ! A45 A(22,21,36) 114.9931 -DE/DX = 0.0 ! ! A46 A(1,22,9) 112.7288 -DE/DX = 0.0 ! ! A47 A(1,22,21) 125.25 -DE/DX = 0.0 ! ! A48 A(9,22,21) 121.9374 -DE/DX = 0.0 ! ! A49 A(1,23,24) 111.8795 -DE/DX = 0.0 ! ! A50 A(1,23,37) 120.2214 -DE/DX = 0.0 ! ! A51 A(24,23,37) 127.8965 -DE/DX = 0.0 ! ! A52 A(9,24,23) 114.7576 -DE/DX = 0.0 ! ! A53 A(9,24,25) 120.2685 -DE/DX = 0.0 ! ! A54 A(23,24,25) 124.9728 -DE/DX = 0.0 ! ! A55 A(24,25,26) 121.4538 -DE/DX = 0.0 ! ! A56 A(24,25,30) 119.5035 -DE/DX = 0.0 ! ! A57 A(26,25,30) 119.0425 -DE/DX = 0.0 ! ! A58 A(25,26,27) 120.7255 -DE/DX = 0.0 ! ! A59 A(25,26,38) 120.5359 -DE/DX = 0.0 ! ! A60 A(27,26,38) 118.7378 -DE/DX = 0.0 ! ! A61 A(26,27,28) 119.774 -DE/DX = 0.0 ! ! A62 A(26,27,39) 120.3636 -DE/DX = 0.0 ! ! A63 A(28,27,39) 119.8623 -DE/DX = 0.0 ! ! A64 A(27,28,29) 119.9516 -DE/DX = 0.0 ! ! A65 A(27,28,31) 119.9743 -DE/DX = 0.0 ! ! A66 A(29,28,31) 120.074 -DE/DX = 0.0 ! ! A67 A(28,29,30) 119.7635 -DE/DX = 0.0 ! ! A68 A(28,29,40) 119.8141 -DE/DX = 0.0 ! ! A69 A(30,29,40) 120.4224 -DE/DX = 0.0 ! ! A70 A(25,30,29) 120.7429 -DE/DX = 0.0 ! ! A71 A(25,30,41) 118.9673 -DE/DX = 0.0 ! ! A72 A(29,30,41) 120.2897 -DE/DX = 0.0 ! ! A73 L(10,31,28,39,-1) 180.0013 -DE/DX = 0.0 ! ! A74 L(10,31,28,39,-2) 180.0097 -DE/DX = 0.0 ! ! D1 D(23,1,22,9) -0.8381 -DE/DX = 0.0 ! ! D2 D(23,1,22,21) 175.8717 -DE/DX = 0.0 ! ! D3 D(22,1,23,24) 0.3074 -DE/DX = 0.0 ! ! D4 D(22,1,23,37) 179.768 -DE/DX = 0.0 ! ! D5 D(5,4,14,13) -170.8709 -DE/DX = 0.0 ! ! D6 D(5,4,14,15) -53.7364 -DE/DX = 0.0 ! ! D7 D(5,4,14,21) 69.349 -DE/DX = 0.0 ! ! D8 D(12,6,11,7) 0.1834 -DE/DX = 0.0 ! ! D9 D(12,6,11,32) 179.5865 -DE/DX = 0.0 ! ! D10 D(11,6,12,8) -0.6705 -DE/DX = 0.0 ! ! D11 D(11,6,12,33) 179.5517 -DE/DX = 0.0 ! ! D12 D(11,7,8,12) -0.7603 -DE/DX = 0.0 ! ! D13 D(11,7,8,13) -173.7928 -DE/DX = 0.0 ! ! D14 D(8,7,11,6) 0.3575 -DE/DX = 0.0 ! ! D15 D(8,7,11,32) -179.0575 -DE/DX = 0.0 ! ! D16 D(7,8,12,6) 0.9519 -DE/DX = 0.0 ! ! D17 D(7,8,12,33) -179.2578 -DE/DX = 0.0 ! ! D18 D(13,8,12,6) 173.2204 -DE/DX = 0.0 ! ! D19 D(13,8,12,33) -6.9892 -DE/DX = 0.0 ! ! D20 D(7,8,13,14) 98.9273 -DE/DX = 0.0 ! ! D21 D(7,8,13,42) -22.4222 -DE/DX = 0.0 ! ! D22 D(7,8,13,43) -141.562 -DE/DX = 0.0 ! ! D23 D(12,8,13,14) -72.6097 -DE/DX = 0.0 ! ! D24 D(12,8,13,42) 166.0408 -DE/DX = 0.0 ! ! D25 D(12,8,13,43) 46.901 -DE/DX = 0.0 ! ! D26 D(24,9,22,1) 1.1472 -DE/DX = 0.0 ! ! D27 D(24,9,22,21) -175.6868 -DE/DX = 0.0 ! ! D28 D(22,9,24,23) -0.9296 -DE/DX = 0.0 ! ! D29 D(22,9,24,25) 179.4145 -DE/DX = 0.0 ! ! D30 D(8,13,14,4) 68.0452 -DE/DX = 0.0 ! ! D31 D(8,13,14,15) -50.8226 -DE/DX = 0.0 ! ! D32 D(8,13,14,21) -171.1013 -DE/DX = 0.0 ! ! D33 D(42,13,14,4) -172.1695 -DE/DX = 0.0 ! ! D34 D(42,13,14,15) 68.9627 -DE/DX = 0.0 ! ! D35 D(42,13,14,21) -51.3161 -DE/DX = 0.0 ! ! D36 D(43,13,14,4) -52.304 -DE/DX = 0.0 ! ! D37 D(43,13,14,15) -171.1718 -DE/DX = 0.0 ! ! D38 D(43,13,14,21) 68.5494 -DE/DX = 0.0 ! ! D39 D(4,14,15,16) -4.8074 -DE/DX = 0.0 ! ! D40 D(4,14,15,20) -177.7876 -DE/DX = 0.0 ! ! D41 D(13,14,15,16) 109.5107 -DE/DX = 0.0 ! ! D42 D(13,14,15,20) -63.4695 -DE/DX = 0.0 ! ! D43 D(21,14,15,16) -129.4759 -DE/DX = 0.0 ! ! D44 D(21,14,15,20) 57.5439 -DE/DX = 0.0 ! ! D45 D(4,14,21,22) 11.9407 -DE/DX = 0.0 ! ! D46 D(4,14,21,36) -169.5204 -DE/DX = 0.0 ! ! D47 D(13,14,21,22) -104.0297 -DE/DX = 0.0 ! ! D48 D(13,14,21,36) 74.5092 -DE/DX = 0.0 ! ! D49 D(15,14,21,22) 136.0769 -DE/DX = 0.0 ! ! D50 D(15,14,21,36) -45.3842 -DE/DX = 0.0 ! ! D51 D(14,15,16,17) -174.215 -DE/DX = 0.0 ! ! D52 D(14,15,16,34) 2.5566 -DE/DX = 0.0 ! ! D53 D(20,15,16,17) -1.0077 -DE/DX = 0.0 ! ! D54 D(20,15,16,34) 175.7639 -DE/DX = 0.0 ! ! D55 D(14,15,20,3) -0.6137 -DE/DX = 0.0 ! ! D56 D(14,15,20,19) 175.8375 -DE/DX = 0.0 ! ! D57 D(16,15,20,3) -173.69 -DE/DX = 0.0 ! ! D58 D(16,15,20,19) 2.7612 -DE/DX = 0.0 ! ! D59 D(15,16,17,2) -179.8942 -DE/DX = 0.0 ! ! D60 D(15,16,17,18) -2.0801 -DE/DX = 0.0 ! ! D61 D(34,16,17,2) 3.249 -DE/DX = 0.0 ! ! D62 D(34,16,17,18) -178.9369 -DE/DX = 0.0 ! ! D63 D(2,17,18,19) -178.7672 -DE/DX = 0.0 ! ! D64 D(2,17,18,35) 3.4118 -DE/DX = 0.0 ! ! D65 D(16,17,18,19) 3.4435 -DE/DX = 0.0 ! ! D66 D(16,17,18,35) -174.3774 -DE/DX = 0.0 ! ! D67 D(17,18,19,20) -1.6841 -DE/DX = 0.0 ! ! D68 D(35,18,19,20) 176.0308 -DE/DX = 0.0 ! ! D69 D(18,19,20,3) 174.9712 -DE/DX = 0.0 ! ! D70 D(18,19,20,15) -1.3962 -DE/DX = 0.0 ! ! D71 D(14,21,22,1) 1.9511 -DE/DX = 0.0 ! ! D72 D(14,21,22,9) 178.3748 -DE/DX = 0.0 ! ! D73 D(36,21,22,1) -176.6131 -DE/DX = 0.0 ! ! D74 D(36,21,22,9) -0.1894 -DE/DX = 0.0 ! ! D75 D(1,23,24,9) 0.278 -DE/DX = 0.0 ! ! D76 D(1,23,24,25) 179.9153 -DE/DX = 0.0 ! ! D77 D(37,23,24,9) -179.1314 -DE/DX = 0.0 ! ! D78 D(37,23,24,25) 0.5059 -DE/DX = 0.0 ! ! D79 D(9,24,25,26) -176.7716 -DE/DX = 0.0 ! ! D80 D(9,24,25,30) 3.058 -DE/DX = 0.0 ! ! D81 D(23,24,25,26) 3.6098 -DE/DX = 0.0 ! ! D82 D(23,24,25,30) -176.5606 -DE/DX = 0.0 ! ! D83 D(24,25,26,27) 179.9244 -DE/DX = 0.0 ! ! D84 D(24,25,26,38) 0.2498 -DE/DX = 0.0 ! ! D85 D(30,25,26,27) 0.0941 -DE/DX = 0.0 ! ! D86 D(30,25,26,38) -179.5805 -DE/DX = 0.0 ! ! D87 D(24,25,30,29) -179.9332 -DE/DX = 0.0 ! ! D88 D(24,25,30,41) 0.0881 -DE/DX = 0.0 ! ! D89 D(26,25,30,29) -0.0995 -DE/DX = 0.0 ! ! D90 D(26,25,30,41) 179.9218 -DE/DX = 0.0 ! ! D91 D(25,26,27,28) -0.0366 -DE/DX = 0.0 ! ! D92 D(25,26,27,39) -179.9184 -DE/DX = 0.0 ! ! D93 D(38,26,27,28) 179.6438 -DE/DX = 0.0 ! ! D94 D(38,26,27,39) -0.238 -DE/DX = 0.0 ! ! D95 D(26,27,28,29) -0.017 -DE/DX = 0.0 ! ! D96 D(26,27,28,31) -179.9365 -DE/DX = 0.0 ! ! D97 D(39,27,28,29) 179.8654 -DE/DX = 0.0 ! ! D98 D(39,27,28,31) -0.0541 -DE/DX = 0.0 ! ! D99 D(27,28,29,30) 0.0117 -DE/DX = 0.0 ! ! D100 D(27,28,29,40) -179.9879 -DE/DX = 0.0 ! ! D101 D(31,28,29,30) 179.9311 -DE/DX = 0.0 ! ! D102 D(31,28,29,40) -0.0685 -DE/DX = 0.0 ! ! D103 D(28,29,30,25) 0.0472 -DE/DX = 0.0 ! ! D104 D(28,29,30,41) -179.9743 -DE/DX = 0.0 ! ! D105 D(40,29,30,25) -179.9532 -DE/DX = 0.0 ! ! D106 D(40,29,30,41) 0.0253 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.175726 5.357356 7.775165 2 9 0 0.039444 7.367818 1.070416 3 9 0 2.829074 10.167614 4.825045 4 8 0 2.569175 5.935565 5.052241 5 1 0 1.619625 5.752495 5.047901 6 7 0 4.946170 6.168432 1.651975 7 7 0 4.798960 8.214937 2.636062 8 7 0 4.641366 7.222425 3.555128 9 7 0 1.772990 7.738331 8.786676 10 7 0 0.083085 9.097199 16.079741 11 6 0 4.981700 7.522433 1.521320 12 6 0 4.720385 6.019755 2.946537 13 6 0 4.279577 7.531775 4.917462 14 6 0 2.759974 7.335103 5.157081 15 6 0 1.972626 8.099979 4.047857 16 6 0 1.291084 7.382833 3.062747 17 6 0 0.697459 8.074086 2.015377 18 6 0 0.724758 9.467975 1.939634 19 6 0 1.427047 10.159982 2.905570 20 6 0 2.046136 9.487036 3.924870 21 6 0 2.370492 7.854600 6.483708 22 6 0 2.086490 7.135467 7.626819 23 6 0 1.806260 5.512968 9.415985 24 6 0 1.626285 6.854229 9.786508 25 6 0 1.295651 7.315248 11.137501 26 6 0 1.202324 6.420534 12.213897 27 6 0 0.890382 6.872896 13.484826 28 6 0 0.665296 8.241039 13.701873 29 6 0 0.757352 9.145091 12.631494 30 6 0 1.069897 8.681468 11.365651 31 6 0 0.345398 8.711310 15.008045 32 1 0 5.156792 8.018847 0.576663 33 1 0 4.611069 5.090774 3.486787 34 1 0 1.257291 6.300166 3.066543 35 1 0 0.163401 9.958212 1.145388 36 1 0 2.317585 8.932553 6.595267 37 1 0 1.725690 4.634344 10.041602 38 1 0 1.378779 5.360164 12.066262 39 1 0 0.821064 6.176287 14.312912 40 1 0 0.583155 10.201983 12.801795 41 1 0 1.143615 9.372193 10.532946 42 1 0 4.565171 8.563846 5.111655 43 1 0 4.819201 6.868649 5.598065 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.318423 0.000000 3 F 5.680551 5.451434 0.000000 4 O 2.811307 4.930093 4.246105 0.000000 5 H 2.811290 4.574563 4.583199 0.967047 0.000000 6 N 6.769539 5.084555 5.526656 4.155254 4.771920 7 N 6.438751 5.081520 3.533419 4.000675 4.689218 8 N 5.231308 5.231884 3.683915 2.862051 3.676954 9 N 2.618089 7.917267 4.765632 4.222545 4.236214 10 N 9.345135 15.108690 11.634192 11.738073 11.629682 11 C 7.188298 4.965190 4.748198 4.561341 5.183918 12 C 5.498155 5.219991 4.930577 3.011441 3.755246 13 C 4.161821 5.727597 3.010008 2.343401 3.202842 14 C 3.332746 4.909499 2.852743 1.416370 1.953706 15 C 4.632068 3.624694 2.369101 2.459542 2.575923 16 C 5.205001 2.352915 3.636772 2.772397 2.589745 17 C 6.537665 1.350832 4.101326 4.159224 3.928916 18 C 7.283950 2.373996 3.639126 5.056493 4.926145 19 C 6.880312 3.617929 2.376998 4.874254 4.904346 20 C 5.647639 4.082377 1.373497 3.762644 3.922998 21 C 2.818159 5.913922 2.882967 2.402347 2.654089 22 C 1.786519 6.872466 4.194673 2.881181 2.963341 23 C 1.689085 8.729870 6.617297 4.450044 4.378626 24 C 2.566712 8.874237 6.086159 4.913886 4.865003 25 C 3.989131 10.145295 7.094679 6.368342 6.295266 26 C 4.666925 11.243967 8.442870 7.307037 7.209154 27 C 6.045593 12.453377 9.466018 8.649013 8.542177 28 C 6.761870 12.677062 9.337649 9.151836 9.055099 29 C 6.320020 11.718900 8.141144 8.427861 8.352491 30 C 5.016389 10.429735 6.934180 7.046060 6.985345 31 C 8.180077 14.005573 10.582200 10.572038 10.468176 32 H 8.233391 5.182169 5.299455 5.573744 6.135134 33 H 4.938841 5.650091 5.544435 2.708071 3.438560 34 H 4.889124 2.570516 4.529900 2.407690 2.087345 35 H 8.316927 2.594442 4.548575 6.101880 5.919312 36 H 3.767534 6.177564 2.218262 3.380261 3.604755 37 H 2.421159 9.528771 7.684204 5.224784 5.118453 38 H 4.364475 11.257580 8.811932 7.137550 7.033442 39 H 6.726655 13.318947 10.487250 9.427294 9.309013 40 H 7.160565 12.081116 8.286970 9.066543 8.999727 41 H 4.978907 9.735305 6.004465 6.624255 6.588969 42 H 4.804718 6.184197 2.380810 3.300817 4.072346 43 H 3.743225 6.602639 3.929547 2.496234 3.433040 6 7 8 9 10 6 N 0.000000 7 N 2.275583 0.000000 8 N 2.196769 1.361836 0.000000 9 N 7.964773 6.871223 5.988559 0.000000 10 N 15.504442 14.274116 13.459519 7.608620 0.000000 11 C 1.360754 1.324993 2.083796 7.945303 15.440983 12 C 1.322488 2.218422 1.350201 6.763716 14.263809 13 C 3.600896 2.437469 1.443102 4.614809 12.027368 14 C 4.292592 3.359629 2.473578 3.782947 11.383111 15 C 4.279380 3.161415 2.852202 4.756790 12.220108 16 C 4.101793 3.630379 3.390068 5.755169 13.184857 17 C 4.670667 4.150590 4.318630 6.864401 14.114906 18 C 5.365637 4.319056 4.795012 7.139499 14.159515 19 C 5.467010 3.902004 4.402614 6.369574 13.285124 20 C 4.958768 3.295042 3.464158 5.173948 12.318540 21 C 5.729130 4.564174 3.759401 2.382055 9.942843 22 C 6.694153 5.781903 4.807663 1.344246 8.905837 23 C 8.400507 7.888235 6.731250 2.312873 7.760264 24 C 8.812637 7.940168 6.932271 1.342692 6.856907 25 C 10.228229 9.238889 8.288233 2.435822 5.391791 26 C 11.208663 10.387040 9.351167 3.715924 4.833424 27 C 12.528449 11.609209 10.620309 4.858043 3.511814 28 C 12.954598 11.812706 10.945463 5.063483 2.593499 29 C 12.122563 10.821666 10.057964 4.218189 3.513878 30 C 10.756223 9.504172 8.711399 2.834600 4.834178 31 C 14.353325 13.158517 12.322396 6.456790 1.168867 32 H 2.150510 2.099433 3.125892 8.884431 16.347807 33 H 2.154107 3.243368 2.132962 6.569100 13.969130 34 H 3.952997 4.049084 3.541362 5.920658 13.362091 35 H 6.123230 5.171994 5.774387 8.118370 14.959368 36 H 6.243874 4.727315 4.191294 2.554412 9.745529 37 H 9.116510 8.781096 7.567938 3.348404 7.685984 38 H 11.037977 10.429575 9.303327 4.070228 5.634916 39 H 13.316001 12.503143 11.463814 5.821119 3.492567 40 H 12.634236 11.183179 10.528424 4.858649 3.495075 41 H 10.178170 8.778471 8.096030 2.472867 5.653962 42 H 4.225228 2.510967 2.056208 4.688660 11.860543 43 H 4.009744 3.253669 2.080955 4.494774 11.715920 11 12 13 14 15 11 C 0.000000 12 C 2.087480 0.000000 13 C 3.467974 2.522907 0.000000 14 C 4.264964 3.234170 1.550900 0.000000 15 C 3.971332 3.618068 2.530038 1.560554 0.000000 16 C 4.002016 3.692098 3.520403 2.558544 1.396151 17 C 4.347774 4.612079 4.641958 3.830192 2.399520 18 C 4.699115 5.372999 5.025243 4.363853 2.805921 19 C 4.637712 5.290485 4.369452 3.850446 2.417869 20 C 4.272500 4.486734 3.129943 2.580450 1.394438 21 C 5.617298 4.626038 2.490371 1.476994 2.480298 22 C 6.768242 5.485184 3.508176 2.567691 3.708398 23 C 8.743404 7.113558 5.516302 4.729483 5.961301 24 C 8.945314 7.553476 5.586290 4.790416 5.882513 25 C 10.300525 8.972123 6.902143 6.157114 7.164994 26 C 11.394256 9.920752 7.996393 7.284322 8.372461 27 C 12.660421 11.245101 9.236909 8.547534 9.577753 28 C 12.942705 11.707053 9.525332 8.844312 9.743153 29 C 11.996421 10.921160 8.632216 7.946911 8.732009 30 C 10.656286 9.554698 7.294037 6.573842 7.396158 31 C 14.310852 13.109727 10.894445 10.235508 11.097176 32 H 1.081416 3.130994 4.455253 5.214640 4.711124 33 H 3.148555 1.080197 2.848720 3.354616 4.041225 34 H 4.213416 3.476500 3.751929 2.774798 2.171177 35 H 5.412055 6.286627 6.087613 5.451291 3.892384 36 H 5.901770 5.250816 2.937111 2.194523 2.702124 37 H 9.567542 7.824800 6.416717 5.676476 6.927956 38 H 11.351310 9.735027 8.014727 7.317435 8.494354 39 H 13.518425 12.017640 10.103125 9.430348 10.507047 40 H 12.400658 11.477535 9.108032 8.449804 9.109362 41 H 9.968044 9.032481 6.689922 5.971789 6.660492 42 H 3.761455 3.344282 1.088322 2.184173 2.840446 43 H 4.132032 2.785854 1.092772 2.156956 3.467319 16 17 18 19 20 16 C 0.000000 17 C 1.388239 0.000000 18 C 2.435144 1.396212 0.000000 19 C 2.784914 2.382374 1.380259 0.000000 20 C 2.396045 2.731579 2.384862 1.369343 0.000000 21 C 3.618102 4.776317 5.095099 4.359811 3.052492 22 C 4.639462 5.856509 6.295949 5.645595 4.385878 23 C 6.642698 7.909347 8.526873 8.007749 6.782559 24 C 6.752832 7.920937 8.319727 7.636426 6.439468 25 C 8.075037 9.173157 9.463662 8.710594 7.569804 26 C 9.202034 10.344029 10.727322 10.033888 8.878255 27 C 10.442237 11.533791 11.834412 11.091149 9.978088 28 C 10.692012 11.687733 11.826207 10.991940 9.952337 29 C 9.744298 10.670173 10.696784 9.801637 8.808132 30 C 8.406758 9.377380 9.465068 8.595727 7.547662 31 C 12.056090 13.013049 13.095794 12.236769 11.239708 32 H 4.639917 4.686001 4.858044 4.890733 4.800234 33 H 4.056556 5.136298 6.054502 6.014373 5.108613 34 H 1.083201 2.136623 3.404194 3.866900 3.393398 35 H 3.403015 2.142901 1.089165 2.176178 3.390017 36 H 3.991746 4.933272 4.949616 3.989174 2.740832 37 H 7.513154 8.792575 9.487241 9.030216 7.814456 38 H 9.228334 10.433113 10.947622 10.342091 9.151978 39 H 11.324437 12.443725 12.804003 12.098119 10.971475 40 H 10.163554 10.994900 10.887854 9.932230 9.025035 41 H 7.731957 8.627463 8.604047 7.673187 6.670412 42 H 4.038869 4.978555 5.062405 4.154791 2.933646 43 H 4.374908 5.592628 6.074955 5.439587 4.164783 21 22 23 24 25 21 C 0.000000 22 C 1.380040 0.000000 23 C 3.794713 2.431492 0.000000 24 C 3.530308 2.226015 1.403090 0.000000 25 C 4.806659 3.603143 2.544121 1.465278 0.000000 26 C 6.021314 4.725903 3.002786 2.502009 1.402801 27 C 7.222888 5.984636 4.386764 3.770869 2.422778 28 C 7.426906 6.336274 5.207015 4.263429 2.798293 29 C 6.485589 5.554455 4.963066 3.754603 2.422831 30 C 5.119436 4.171624 3.792469 2.478318 1.403415 31 C 8.803367 7.745785 6.605653 5.688047 4.222924 32 H 6.533271 7.740272 9.779525 9.931871 11.266532 33 H 4.651931 5.262521 6.572716 7.190632 8.629815 34 H 3.915674 4.709715 6.421562 6.752856 8.134631 35 H 6.147690 7.326329 9.532154 9.297510 10.397575 36 H 1.085001 2.084951 4.462226 3.870574 4.928682 37 H 4.841944 3.495278 1.081604 2.236704 2.927998 38 H 6.194401 4.833343 2.688876 2.736926 2.166070 39 H 8.155605 6.872057 5.038898 4.647184 3.406714 40 H 6.973019 6.200316 5.911561 4.624666 3.407457 41 H 4.494957 3.786493 4.071894 2.670258 2.149331 42 H 2.683687 3.809222 5.953714 5.780493 6.968470 43 H 2.784356 3.413904 5.048980 5.266686 6.580289 26 27 28 29 30 26 C 0.000000 27 C 1.384630 0.000000 28 C 2.411786 1.403420 0.000000 29 C 2.792060 2.430790 1.404099 0.000000 30 C 2.418446 2.791784 2.411558 1.383832 0.000000 31 C 3.713387 2.448871 1.424632 2.450687 3.713869 32 H 12.394258 13.643171 13.874222 12.881865 11.556125 33 H 9.463099 10.815741 11.394792 10.719808 9.354650 34 H 9.148310 10.440462 10.827174 9.991588 8.636024 35 H 11.666465 12.740070 12.683292 11.530159 10.339515 36 H 6.254841 7.331105 7.328853 6.238232 4.937239 37 H 2.860638 4.191020 5.246930 5.290752 4.308408 38 H 1.085042 2.130543 3.388764 3.877026 3.408419 39 H 2.147296 1.084341 2.158897 3.412480 3.876106 40 H 3.876642 3.412292 2.159209 1.084604 2.147415 41 H 3.397254 3.876107 3.398587 2.145852 1.084404 42 H 8.145205 9.299106 9.439548 8.448983 7.165420 43 H 7.553267 8.811165 9.209239 8.435042 7.113975 31 32 33 34 35 31 C 0.000000 32 H 15.228060 0.000000 33 H 12.807952 4.164163 0.000000 34 H 12.216572 4.935532 3.589856 0.000000 35 H 13.919811 5.386886 6.996846 4.274194 0.000000 36 H 8.643686 6.717109 5.448118 4.528309 5.949258 37 H 6.572094 10.621317 7.176304 7.186501 10.484605 38 H 4.577351 12.383572 9.172113 9.049491 11.911535 39 H 2.671294 14.521642 11.521608 11.255507 13.715654 40 H 2.673233 13.233975 11.363007 10.509699 11.666509 41 H 4.593521 10.819644 8.944391 8.074493 9.456769 42 H 10.759497 4.605778 3.834649 4.499867 6.086962 43 H 10.581023 5.162499 2.767969 4.406696 7.144802 36 37 38 39 40 36 H 0.000000 37 H 5.540953 0.000000 38 H 6.601143 2.178626 0.000000 39 H 8.330583 4.630338 2.454494 0.000000 40 H 6.568157 6.318438 4.961575 4.306541 0.000000 41 H 4.132408 4.798691 4.301480 4.960443 2.479989 42 H 2.718216 6.914334 8.293565 10.216746 8.813524 43 H 3.392962 5.857213 7.479947 9.613169 8.997162 41 42 43 41 H 0.000000 42 H 6.461491 0.000000 43 H 6.643095 1.781802 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): 0.3450177 0.0570255 0.0542938 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -88.60623 -24.52937 -24.52612 -19.02729 -14.28597 Alpha occ. eigenvalues -- -14.22070 -14.21949 -14.20164 -14.18982 -10.17492 Alpha occ. eigenvalues -- -10.15781 -10.15111 -10.14373 -10.13918 -10.13218 Alpha occ. eigenvalues -- -10.13154 -10.12813 -10.12091 -10.11772 -10.11726 Alpha occ. eigenvalues -- -10.11235 -10.10789 -10.09891 -10.09818 -10.09751 Alpha occ. eigenvalues -- -10.09400 -10.08929 -10.07880 -10.07425 -10.05459 Alpha occ. eigenvalues -- -7.95930 -5.87063 -5.86648 -5.86313 -1.20182 Alpha occ. eigenvalues -- -1.19352 -1.05137 -1.04097 -0.95902 -0.88073 Alpha occ. eigenvalues -- -0.87751 -0.85098 -0.83716 -0.81717 -0.79988 Alpha occ. eigenvalues -- -0.79790 -0.77362 -0.74146 -0.74023 -0.71600 Alpha occ. eigenvalues -- -0.70869 -0.68461 -0.63880 -0.62587 -0.60024 Alpha occ. eigenvalues -- -0.59715 -0.58284 -0.57681 -0.56718 -0.55819 Alpha occ. eigenvalues -- -0.54454 -0.53237 -0.51456 -0.50959 -0.49877 Alpha occ. eigenvalues -- -0.49135 -0.47849 -0.46701 -0.46144 -0.45821 Alpha occ. eigenvalues -- -0.44477 -0.43475 -0.42585 -0.42461 -0.41941 Alpha occ. eigenvalues -- -0.41702 -0.40828 -0.40645 -0.40157 -0.39630 Alpha occ. eigenvalues -- -0.39087 -0.38998 -0.38534 -0.38166 -0.37940 Alpha occ. eigenvalues -- -0.37225 -0.35539 -0.35123 -0.33983 -0.33851 Alpha occ. eigenvalues -- -0.33610 -0.33522 -0.32515 -0.31825 -0.31252 Alpha occ. eigenvalues -- -0.30588 -0.29927 -0.29413 -0.28401 -0.27537 Alpha occ. eigenvalues -- -0.27269 -0.25883 -0.25381 -0.24981 -0.24012 Alpha occ. eigenvalues -- -0.23770 -0.21394 -0.17860 Alpha virt. eigenvalues -- -0.16816 -0.09758 -0.05200 -0.04180 -0.03078 Alpha virt. eigenvalues -- -0.02463 -0.01487 -0.01329 -0.00242 0.00536 Alpha virt. eigenvalues -- 0.01763 0.04863 0.06886 0.07177 0.08326 Alpha virt. eigenvalues -- 0.08887 0.10281 0.10653 0.10873 0.11838 Alpha virt. eigenvalues -- 0.12984 0.13243 0.13401 0.13655 0.14188 Alpha virt. eigenvalues -- 0.14901 0.15526 0.15759 0.16567 0.16785 Alpha virt. eigenvalues -- 0.17849 0.18318 0.19145 0.19629 0.20405 Alpha virt. eigenvalues -- 0.21238 0.21691 0.23061 0.23756 0.23982 Alpha virt. eigenvalues -- 0.25196 0.27289 0.27640 0.28152 0.28356 Alpha virt. eigenvalues -- 0.30678 0.31235 0.32354 0.33637 0.34377 Alpha virt. eigenvalues -- 0.35269 0.36494 0.36806 0.37840 0.38636 Alpha virt. eigenvalues -- 0.39024 0.39949 0.42754 0.44156 0.44995 Alpha virt. eigenvalues -- 0.46044 0.47181 0.47683 0.48545 0.48880 Alpha virt. eigenvalues -- 0.49287 0.50364 0.51032 0.51854 0.52053 Alpha virt. eigenvalues -- 0.52712 0.53195 0.53258 0.53615 0.54243 Alpha virt. eigenvalues -- 0.54651 0.55086 0.55533 0.56519 0.56638 Alpha virt. eigenvalues -- 0.57280 0.57709 0.57859 0.58369 0.58943 Alpha virt. eigenvalues -- 0.59350 0.59588 0.60097 0.60589 0.61099 Alpha virt. eigenvalues -- 0.62163 0.62606 0.63218 0.63941 0.64290 Alpha virt. eigenvalues -- 0.64624 0.64723 0.65356 0.65546 0.65863 Alpha virt. eigenvalues -- 0.68999 0.69058 0.69322 0.69660 0.70857 Alpha virt. eigenvalues -- 0.71001 0.71311 0.72314 0.73334 0.74180 Alpha virt. eigenvalues -- 0.74533 0.75075 0.75509 0.75960 0.76462 Alpha virt. eigenvalues -- 0.76913 0.77415 0.77791 0.77969 0.79191 Alpha virt. eigenvalues -- 0.80006 0.80631 0.81109 0.81466 0.82237 Alpha virt. eigenvalues -- 0.82690 0.82809 0.83735 0.84163 0.84548 Alpha virt. eigenvalues -- 0.85031 0.85742 0.86314 0.86584 0.86893 Alpha virt. eigenvalues -- 0.87725 0.88663 0.89143 0.89729 0.90925 Alpha virt. eigenvalues -- 0.91257 0.91740 0.92668 0.93959 0.95349 Alpha virt. eigenvalues -- 0.96779 0.97085 0.98381 0.99035 1.00615 Alpha virt. eigenvalues -- 1.01070 1.01990 1.03401 1.04557 1.05821 Alpha virt. eigenvalues -- 1.06887 1.08428 1.09797 1.10234 1.12209 Alpha virt. eigenvalues -- 1.12906 1.14326 1.15214 1.16036 1.16904 Alpha virt. eigenvalues -- 1.18371 1.19435 1.19582 1.20610 1.21276 Alpha virt. eigenvalues -- 1.21698 1.22813 1.23315 1.24180 1.25826 Alpha virt. eigenvalues -- 1.26919 1.27270 1.27748 1.28302 1.29634 Alpha virt. eigenvalues -- 1.30091 1.31760 1.32574 1.32873 1.33012 Alpha virt. eigenvalues -- 1.33269 1.33650 1.35468 1.35657 1.36117 Alpha virt. eigenvalues -- 1.36637 1.37691 1.38862 1.39569 1.39996 Alpha virt. eigenvalues -- 1.40876 1.43238 1.43900 1.44659 1.45254 Alpha virt. eigenvalues -- 1.46702 1.46955 1.47545 1.48840 1.49570 Alpha virt. eigenvalues -- 1.50378 1.51439 1.53150 1.53589 1.55645 Alpha virt. eigenvalues -- 1.56567 1.58094 1.60845 1.61496 1.63532 Alpha virt. eigenvalues -- 1.65651 1.66992 1.67871 1.68135 1.71181 Alpha virt. eigenvalues -- 1.71580 1.72453 1.73999 1.74641 1.74868 Alpha virt. eigenvalues -- 1.75590 1.76819 1.77546 1.78232 1.79055 Alpha virt. eigenvalues -- 1.79493 1.80873 1.81517 1.82348 1.83037 Alpha virt. eigenvalues -- 1.83503 1.85462 1.85603 1.85820 1.86736 Alpha virt. eigenvalues -- 1.87585 1.87948 1.89259 1.90292 1.90691 Alpha virt. eigenvalues -- 1.91209 1.91341 1.91806 1.93119 1.93820 Alpha virt. eigenvalues -- 1.94919 1.95806 1.96107 1.96521 1.96997 Alpha virt. eigenvalues -- 1.99211 1.99396 2.00670 2.01186 2.01746 Alpha virt. eigenvalues -- 2.03053 2.04341 2.05184 2.05208 2.06485 Alpha virt. eigenvalues -- 2.07091 2.07389 2.09039 2.10030 2.10661 Alpha virt. eigenvalues -- 2.11598 2.13157 2.13564 2.15234 2.16265 Alpha virt. eigenvalues -- 2.17663 2.19703 2.21874 2.23117 2.23672 Alpha virt. eigenvalues -- 2.24162 2.25669 2.25843 2.27572 2.28235 Alpha virt. eigenvalues -- 2.28811 2.30036 2.30492 2.31224 2.31763 Alpha virt. eigenvalues -- 2.32398 2.33222 2.35141 2.36506 2.37611 Alpha virt. eigenvalues -- 2.38034 2.39184 2.40125 2.40413 2.40892 Alpha virt. eigenvalues -- 2.41752 2.44369 2.45143 2.45687 2.46813 Alpha virt. eigenvalues -- 2.47799 2.48215 2.48964 2.49475 2.51240 Alpha virt. eigenvalues -- 2.51845 2.52909 2.53632 2.54194 2.55201 Alpha virt. eigenvalues -- 2.56419 2.57623 2.57869 2.61174 2.61447 Alpha virt. eigenvalues -- 2.61669 2.62818 2.63224 2.64087 2.64680 Alpha virt. eigenvalues -- 2.65354 2.65925 2.66132 2.67891 2.68335 Alpha virt. eigenvalues -- 2.69338 2.69641 2.71406 2.72810 2.73456 Alpha virt. eigenvalues -- 2.74249 2.77098 2.78583 2.80287 2.81120 Alpha virt. eigenvalues -- 2.83078 2.83329 2.85045 2.85632 2.86626 Alpha virt. eigenvalues -- 2.88104 2.91015 2.92498 2.93858 2.96773 Alpha virt. eigenvalues -- 2.97933 2.99813 3.01489 3.02689 3.07371 Alpha virt. eigenvalues -- 3.10202 3.10684 3.11568 3.12406 3.16978 Alpha virt. eigenvalues -- 3.18965 3.21218 3.22108 3.24417 3.26580 Alpha virt. eigenvalues -- 3.30380 3.30746 3.35439 3.37941 3.40350 Alpha virt. eigenvalues -- 3.45039 3.45248 3.45996 3.47742 3.48714 Alpha virt. eigenvalues -- 3.49174 3.54104 3.55213 3.57070 3.70926 Alpha virt. eigenvalues -- 3.85679 3.89222 4.01448 4.11795 4.12850 Alpha virt. eigenvalues -- 4.13744 4.17055 4.18689 4.20347 4.22405 Alpha virt. eigenvalues -- 4.23139 4.25850 4.26670 4.30206 4.32655 Alpha virt. eigenvalues -- 4.36608 4.39785 4.42101 4.46240 4.49834 Alpha virt. eigenvalues -- 4.50684 4.51185 4.55567 4.61169 4.71114 Alpha virt. eigenvalues -- 4.73617 4.78728 4.87424 4.99466 5.25522 Alpha virt. eigenvalues -- 5.53384 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 15.271069 -0.000000 -0.000004 0.018399 -0.003639 0.000000 2 F -0.000000 9.160232 0.000000 0.000000 0.000001 0.000000 3 F -0.000004 0.000000 9.191389 0.000010 0.000002 -0.000000 4 O 0.018399 0.000000 0.000010 8.254588 0.287145 -0.000067 5 H -0.003639 0.000001 0.000002 0.287145 0.368919 0.000004 6 N 0.000000 0.000000 -0.000000 -0.000067 0.000004 6.796814 7 N 0.000000 0.000000 -0.000061 0.000113 -0.000001 -0.069380 8 N -0.000033 -0.000000 -0.000417 -0.000802 -0.000182 -0.082200 9 N -0.069336 -0.000000 -0.000005 0.000212 -0.000000 -0.000000 10 N -0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C -0.000000 -0.000003 0.000011 0.000001 0.000002 0.443230 12 C 0.000008 -0.000000 -0.000011 0.003178 -0.000262 0.499730 13 C -0.000359 0.000000 -0.001468 -0.068495 0.007865 0.005591 14 C -0.001073 -0.000022 -0.002656 0.184705 -0.017560 -0.000030 15 C 0.000634 0.003913 -0.055005 -0.036631 -0.005093 -0.000084 16 C 0.000007 -0.036470 0.002216 -0.001908 0.001861 -0.000372 17 C -0.000004 0.245070 0.000106 0.000906 0.000042 -0.000042 18 C 0.000000 -0.039215 0.002023 -0.000004 -0.000024 -0.000001 19 C -0.000001 0.003963 -0.036584 -0.000096 0.000018 0.000004 20 C -0.000043 0.000035 0.221869 0.002177 0.000245 0.000021 21 C -0.070369 0.000000 -0.001295 -0.050974 -0.004369 -0.000001 22 C 0.245707 0.000000 0.000807 -0.006687 0.001218 0.000000 23 C 0.302836 0.000000 0.000000 0.000571 -0.000113 0.000000 24 C -0.074217 0.000000 -0.000000 0.000022 -0.000001 -0.000000 25 C 0.001577 0.000000 0.000000 0.000000 0.000000 0.000000 26 C 0.000131 0.000000 0.000000 0.000000 0.000000 0.000000 27 C 0.000001 0.000000 -0.000000 0.000000 -0.000000 0.000000 28 C -0.000001 0.000000 0.000000 0.000000 -0.000000 0.000000 29 C 0.000013 0.000000 -0.000000 0.000000 -0.000000 -0.000000 30 C 0.000102 -0.000000 -0.000000 -0.000000 0.000000 -0.000000 31 C -0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 32 H -0.000000 -0.000000 0.000000 0.000000 0.000000 -0.039330 33 H 0.000031 0.000000 0.000000 0.003145 -0.000116 -0.027329 34 H -0.000003 -0.001151 -0.000018 0.008621 -0.001436 0.000044 35 H -0.000000 -0.000060 -0.000013 -0.000000 0.000000 0.000000 36 H 0.003971 -0.000000 0.015051 0.002598 0.000016 -0.000000 37 H -0.028171 0.000000 0.000000 -0.000000 -0.000000 0.000000 38 H 0.000020 0.000000 0.000000 -0.000000 0.000000 0.000000 39 H -0.000000 0.000000 -0.000000 -0.000000 -0.000000 0.000000 40 H -0.000000 0.000000 0.000000 -0.000000 0.000000 0.000000 41 H 0.000060 0.000000 0.000000 0.000000 -0.000000 0.000000 42 H -0.000006 -0.000000 0.009805 0.002713 -0.000181 -0.000177 43 H 0.000665 -0.000000 0.000139 -0.001499 -0.000190 0.000078 7 8 9 10 11 12 1 S 0.000000 -0.000033 -0.069336 -0.000000 -0.000000 0.000008 2 F 0.000000 -0.000000 -0.000000 0.000000 -0.000003 -0.000000 3 F -0.000061 -0.000417 -0.000005 0.000000 0.000011 -0.000011 4 O 0.000113 -0.000802 0.000212 0.000000 0.000001 0.003178 5 H -0.000001 -0.000182 -0.000000 0.000000 0.000002 -0.000262 6 N -0.069380 -0.082200 -0.000000 0.000000 0.443230 0.499730 7 N 6.831611 0.268797 -0.000000 0.000000 0.458781 -0.103142 8 N 0.268797 6.758376 0.000000 0.000000 -0.118572 0.373400 9 N -0.000000 0.000000 6.968550 -0.000000 0.000000 0.000000 10 N 0.000000 0.000000 -0.000000 6.738712 0.000000 0.000000 11 C 0.458781 -0.118572 0.000000 0.000000 4.736358 -0.128476 12 C -0.103142 0.373400 0.000000 0.000000 -0.128476 4.730811 13 C -0.046748 0.224256 -0.000016 -0.000000 0.008956 -0.038941 14 C -0.001708 -0.043308 0.002290 -0.000000 -0.000056 -0.002356 15 C 0.000010 -0.011446 -0.000066 -0.000000 0.000285 0.000238 16 C -0.001053 0.003723 0.000000 0.000000 0.000175 0.002042 17 C 0.000194 -0.000208 -0.000000 0.000000 0.000405 -0.000030 18 C -0.000141 0.000066 0.000000 0.000000 0.000043 0.000001 19 C 0.000133 -0.000297 -0.000000 0.000000 0.000007 -0.000027 20 C 0.002878 -0.001440 -0.000010 0.000000 -0.000044 0.000003 21 C -0.000111 0.004410 -0.049403 0.000000 -0.000003 0.000267 22 C -0.000001 0.000004 0.365004 0.000000 -0.000000 -0.000002 23 C -0.000000 -0.000000 -0.113184 -0.000000 0.000000 -0.000000 24 C -0.000000 -0.000000 0.456851 -0.000000 -0.000000 0.000000 25 C -0.000000 0.000000 -0.061820 0.000009 -0.000000 -0.000000 26 C -0.000000 -0.000000 0.004389 -0.000097 -0.000000 -0.000000 27 C -0.000000 0.000000 -0.000125 0.000283 0.000000 0.000000 28 C -0.000000 -0.000000 0.000002 -0.091492 -0.000000 0.000000 29 C -0.000000 0.000000 0.000529 0.000337 0.000000 -0.000000 30 C 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4.907186 0.497563 30 C 0.504343 -0.060092 -0.043176 -0.044396 0.497563 4.974564 31 C 0.000643 0.004661 -0.039547 0.270447 -0.039907 0.004228 32 H -0.000000 0.000000 0.000000 0.000000 -0.000000 -0.000000 33 H -0.000000 0.000000 0.000000 -0.000000 -0.000000 -0.000000 34 H -0.000000 -0.000000 0.000000 -0.000000 -0.000000 0.000000 35 H 0.000000 -0.000000 -0.000000 0.000000 0.000000 -0.000000 36 H -0.000009 0.000000 -0.000000 0.000000 0.000000 -0.000003 37 H -0.003282 0.001468 0.000081 -0.000000 0.000000 -0.000162 38 H -0.034711 0.372008 -0.025486 0.002355 0.000536 0.003585 39 H 0.001437 -0.023986 0.376353 -0.035532 0.003114 0.000491 40 H 0.001543 0.000415 0.003218 -0.036193 0.376722 -0.024057 41 H -0.036074 0.003505 0.000465 0.002459 -0.029863 0.376394 42 H 0.000000 0.000000 -0.000000 0.000000 -0.000000 0.000000 43 H 0.000000 0.000000 -0.000000 -0.000000 -0.000000 0.000000 31 32 33 34 35 36 1 S -0.000000 -0.000000 0.000031 -0.000003 -0.000000 0.003971 2 F 0.000000 -0.000000 0.000000 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-0.000011 19 C -0.000000 0.000002 0.000000 0.000040 -0.026776 0.000138 20 C 0.000000 0.000001 -0.000005 0.002598 0.001884 -0.000203 21 C -0.000000 -0.000000 0.000030 0.000397 0.000001 0.357418 22 C -0.000000 -0.000000 -0.000000 -0.000013 -0.000000 -0.029862 23 C -0.000000 -0.000000 0.000000 -0.000000 0.000000 0.000051 24 C -0.000008 0.000000 0.000000 -0.000000 0.000000 0.000348 25 C 0.000643 -0.000000 -0.000000 -0.000000 0.000000 -0.000009 26 C 0.004661 0.000000 0.000000 -0.000000 -0.000000 0.000000 27 C -0.039547 0.000000 0.000000 0.000000 -0.000000 -0.000000 28 C 0.270447 0.000000 -0.000000 -0.000000 0.000000 0.000000 29 C -0.039907 -0.000000 -0.000000 -0.000000 0.000000 0.000000 30 C 0.004228 -0.000000 -0.000000 0.000000 -0.000000 -0.000003 31 C 4.648841 0.000000 -0.000000 -0.000000 0.000000 0.000000 32 H 0.000000 0.496135 -0.000093 0.000000 0.000000 0.000000 33 H -0.000000 -0.000093 0.460960 0.000039 0.000000 -0.000001 34 H -0.000000 0.000000 0.000039 0.527124 -0.000145 -0.000022 35 H 0.000000 0.000000 0.000000 -0.000145 0.535702 0.000000 36 H 0.000000 0.000000 -0.000001 -0.000022 0.000000 0.473261 37 H 0.000000 0.000000 -0.000000 -0.000000 0.000000 0.000001 38 H -0.000168 -0.000000 0.000000 0.000000 -0.000000 0.000000 39 H -0.003417 0.000000 0.000000 -0.000000 0.000000 0.000000 40 H -0.003582 -0.000000 0.000000 0.000000 -0.000000 -0.000000 41 H -0.000148 -0.000000 -0.000000 0.000000 -0.000000 0.000058 42 H 0.000000 -0.000019 -0.000097 -0.000003 -0.000000 -0.000055 43 H 0.000000 0.000005 0.000524 -0.000009 -0.000000 0.000125 37 38 39 40 41 42 1 S -0.028171 0.000020 -0.000000 -0.000000 0.000060 -0.000006 2 F 0.000000 0.000000 0.000000 0.000000 0.000000 -0.000000 3 F 0.000000 0.000000 -0.000000 0.000000 0.000000 0.009805 4 O -0.000000 -0.000000 -0.000000 -0.000000 0.000000 0.002713 5 H -0.000000 0.000000 -0.000000 0.000000 -0.000000 -0.000181 6 N 0.000000 0.000000 0.000000 0.000000 0.000000 -0.000177 7 N 0.000000 -0.000000 0.000000 0.000000 -0.000000 0.003265 8 N 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-0.007997 -0.000144 -0.000129 -0.008774 0.000000 25 C -0.003282 -0.034711 0.001437 0.001543 -0.036074 0.000000 26 C 0.001468 0.372008 -0.023986 0.000415 0.003505 0.000000 27 C 0.000081 -0.025486 0.376353 0.003218 0.000465 -0.000000 28 C -0.000000 0.002355 -0.035532 -0.036193 0.002459 0.000000 29 C 0.000000 0.000536 0.003114 0.376722 -0.029863 -0.000000 30 C -0.000162 0.003585 0.000491 -0.024057 0.376394 0.000000 31 C 0.000000 -0.000168 -0.003417 -0.003582 -0.000148 0.000000 32 H 0.000000 -0.000000 0.000000 -0.000000 -0.000000 -0.000019 33 H -0.000000 0.000000 0.000000 0.000000 -0.000000 -0.000097 34 H -0.000000 0.000000 -0.000000 0.000000 0.000000 -0.000003 35 H 0.000000 -0.000000 0.000000 -0.000000 -0.000000 -0.000000 36 H 0.000001 0.000000 0.000000 -0.000000 0.000058 -0.000055 37 H 0.433206 0.000605 0.000001 0.000000 -0.000005 0.000000 38 H 0.000605 0.522179 -0.003610 0.000016 -0.000137 0.000000 39 H 0.000001 -0.003610 0.492225 -0.000131 0.000016 0.000000 40 H 0.000000 0.000016 -0.000131 0.493759 -0.003439 0.000000 41 H -0.000005 -0.000137 0.000016 -0.003439 0.502078 0.000000 42 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.490973 43 H 0.000000 -0.000000 0.000000 -0.000000 -0.000000 -0.018245 43 1 S 0.000665 2 F -0.000000 3 F 0.000139 4 O -0.001499 5 H -0.000190 6 N 0.000078 7 N 0.002462 8 N -0.035601 9 N -0.000021 10 N 0.000000 11 C -0.000242 12 C -0.001473 13 C 0.390604 14 C -0.038973 15 C 0.005312 16 C 0.000021 17 C -0.000001 18 C -0.000000 19 C -0.000001 20 C 0.000031 21 C -0.002819 22 C 0.001088 23 C -0.000004 24 C -0.000002 25 C 0.000000 26 C 0.000000 27 C -0.000000 28 C -0.000000 29 C -0.000000 30 C 0.000000 31 C 0.000000 32 H 0.000005 33 H 0.000524 34 H -0.000009 35 H -0.000000 36 H 0.000125 37 H 0.000000 38 H -0.000000 39 H 0.000000 40 H -0.000000 41 H -0.000000 42 H -0.018245 43 H 0.504859 Mulliken charges: 1 1 S 0.402026 2 F -0.336292 3 F -0.345894 4 O -0.601943 5 H 0.365830 6 N -0.526503 7 N -0.302605 8 N -0.272875 9 N -0.512452 10 N -0.527450 11 C 0.189166 12 C 0.264350 13 C -0.083701 14 C 0.234545 15 C -0.012847 16 C -0.248659 17 C 0.412605 18 C -0.249344 19 C -0.197120 20 C 0.352519 21 C -0.119087 22 C 0.076785 23 C -0.376056 24 C 0.319079 25 C 0.065873 26 C -0.158942 27 C -0.137030 28 C 0.063089 29 C -0.131252 30 C -0.145915 31 C 0.279570 32 H 0.174050 33 H 0.201992 34 H 0.161583 35 H 0.161097 36 H 0.208674 37 H 0.235508 38 H 0.167245 39 H 0.192473 40 H 0.191165 41 H 0.180098 42 H 0.193477 43 H 0.193168 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 0.402026 2 F -0.336292 3 F -0.345894 4 O -0.236113 6 N -0.526503 7 N -0.302605 8 N -0.272875 9 N -0.512452 10 N -0.527450 11 C 0.363216 12 C 0.466342 13 C 0.302945 14 C 0.234545 15 C -0.012847 16 C -0.087076 17 C 0.412605 18 C -0.088247 19 C -0.197120 20 C 0.352519 21 C 0.089587 22 C 0.076785 23 C -0.140548 24 C 0.319079 25 C 0.065873 26 C 0.008303 27 C 0.055443 28 C 0.063089 29 C 0.059913 30 C 0.034183 31 C 0.279570 Electronic spatial extent (au): = 102079.1828 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0126 Y= -9.2327 Z= 6.1314 Tot= 11.0832 Quadrupole moment (field-independent basis, Debye-Ang): XX= -182.5668 YY= -313.6175 ZZ= -189.2102 XY= -13.0239 XZ= 35.9831 YZ= -37.4144 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 45.8981 YY= -85.1527 ZZ= 39.2546 XY= -13.0239 XZ= 35.9831 YZ= -37.4144 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -1150.6003 YYY= -5622.5958 ZZZ= -5333.6584 XYY= -578.9869 XXY= -1404.5636 XXZ= -1149.0053 XZZ= 41.6110 YZZ= -2363.8561 YYZ= -2041.0447 XYZ= 164.0663 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -7395.9981 YYYY= -80539.5009 ZZZZ= -114834.0920 XXXY= -8431.6416 XXXZ= -5570.7796 YYYX= -10777.9401 YYYZ= -37820.6830 ZZZX= -1446.1313 ZZZY= -53102.7919 XXYY= -12431.0872 XXZZ= -12382.3152 YYZZ= -36174.3600 XXYZ= -8996.9211 YYXZ= -1347.5346 ZZXY= -378.9260 N-N= 2.809450256894D+03 E-N=-9.726452797415D+03 KE= 1.743364249582D+03 1\1\GINC-JACOL-X399-AORUS-GAMING-7\FOpt\RM06L\6-31G(d,p)\C21H13F2N5O1S 1\JACOL\24-Feb-2023\0\\# m06l/6-31g(d,p) nosymm opt=vtight freq int=ul trafine scrf(cpcm, solvent=n,n-diMethylformamide)\\gaussian input\\0,1 \S,2.1757261782,5.3573562159,7.7751654618\F,0.0394444085,7.3678178169, 1.070416462\F,2.8290736845,10.1676143556,4.8250452956\O,2.5691751389,5 .935564585,5.0522408264\H,1.6196248879,5.7524947187,5.047901238\N,4.94 6170368,6.1684321715,1.6519753204\N,4.7989598826,8.2149371307,2.636061 8914\N,4.6413661306,7.2224254487,3.5551275531\N,1.7729898622,7.7383311 285,8.7866761592\N,0.0830847441,9.0971991172,16.0797414179\C,4.9816998 987,7.5224332613,1.5213198105\C,4.7203847124,6.0197548101,2.9465374745 \C,4.2795767199,7.5317750771,4.9174620149\C,2.7599738761,7.3351033053, 5.1570812594\C,1.9726258467,8.0999789347,4.0478572336\C,1.2910842134,7 .3828329823,3.0627474513\C,0.6974586852,8.0740864259,2.0153767651\C,0. 7247576668,9.4679754743,1.9396341266\C,1.4270467495,10.1599821266,2.90 55704641\C,2.046135904,9.4870363044,3.9248701098\C,2.3704921277,7.8545 999431,6.4837084522\C,2.0864902124,7.1354672262,7.6268186905\C,1.80625 99129,5.5129675013,9.4159852139\C,1.6262848139,6.8542289224,9.78650795 44\C,1.295650574,7.315247656,11.1375006843\C,1.2023237313,6.4205337588 ,12.213896548\C,0.890382161,6.8728962034,13.4848256065\C,0.6652963927, 8.2410394315,13.7018730669\C,0.7573519244,9.1450909215,12.6314942695\C ,1.0698966018,8.6814677475,11.3656510029\C,0.3453977991,8.7113099217,1 5.0080453931\H,5.1567922433,8.0188473695,0.5766633844\H,4.6110694578,5 .0907737409,3.4867873326\H,1.2572909178,6.300165502,3.0665432573\H,0.1 634013811,9.9582120928,1.1453882602\H,2.3175849171,8.9325526494,6.5952 674976\H,1.7256904442,4.6343440325,10.0416019283\H,1.3787786952,5.3601 642976,12.0662615117\H,0.821064022,6.1762871092,14.3129118475\H,0.5831 551435,10.2019825406,12.8017953592\H,1.1436149476,9.3721925261,10.5329 457838\H,4.5651714207,8.5638456927,5.111655053\H,4.8192006,6.868648822 5,5.5980645665\\Version=ES64L-G16RevA.03\HF=-1754.6173657\RMSD=8.712e- 09\RMSF=1.414e-06\Dipole=-0.0049709,-3.6324321,2.4122625\Quadrupole=34 .1240943,-63.3089569,29.1848626,-9.6829516,26.7525899,-27.8167179\PG=C 01 [X(C21H13F2N5O1S1)]\\@ EVERYBODY NEEDS BEAUTY AS WELL AS BREAD, PLACES TO PLAY IN AND PRAY IN, WHERE NATURE MAY HEAL AND CHEER AND GIVE STRENGTH TO BODY AND SOUL ALIKE. -- JOHN MUIR Job cpu time: 0 days 8 hours 12 minutes 49.2 seconds. Elapsed time: 0 days 2 hours 3 minutes 23.2 seconds. File lengths (MBytes): RWF= 269 Int= 0 D2E= 0 Chk= 26 Scr= 1 Normal termination of Gaussian 16 at Fri Feb 24 14:43:12 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-17377.chk" -------------- gaussian input -------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. (old form). S,0,2.1757261782,5.3573562159,7.7751654618 F,0,0.0394444085,7.3678178169,1.070416462 F,0,2.8290736845,10.1676143556,4.8250452956 O,0,2.5691751389,5.935564585,5.0522408264 H,0,1.6196248879,5.7524947187,5.047901238 N,0,4.946170368,6.1684321715,1.6519753204 N,0,4.7989598826,8.2149371307,2.6360618914 N,0,4.6413661306,7.2224254487,3.5551275531 N,0,1.7729898622,7.7383311285,8.7866761592 N,0,0.0830847441,9.0971991172,16.0797414179 C,0,4.9816998987,7.5224332613,1.5213198105 C,0,4.7203847124,6.0197548101,2.9465374745 C,0,4.2795767199,7.5317750771,4.9174620149 C,0,2.7599738761,7.3351033053,5.1570812594 C,0,1.9726258467,8.0999789347,4.0478572336 C,0,1.2910842134,7.3828329823,3.0627474513 C,0,0.6974586852,8.0740864259,2.0153767651 C,0,0.7247576668,9.4679754743,1.9396341266 C,0,1.4270467495,10.1599821266,2.9055704641 C,0,2.046135904,9.4870363044,3.9248701098 C,0,2.3704921277,7.8545999431,6.4837084522 C,0,2.0864902124,7.1354672262,7.6268186905 C,0,1.8062599129,5.5129675013,9.4159852139 C,0,1.6262848139,6.8542289224,9.7865079544 C,0,1.295650574,7.315247656,11.1375006843 C,0,1.2023237313,6.4205337588,12.213896548 C,0,0.890382161,6.8728962034,13.4848256065 C,0,0.6652963927,8.2410394315,13.7018730669 C,0,0.7573519244,9.1450909215,12.6314942695 C,0,1.0698966018,8.6814677475,11.3656510029 C,0,0.3453977991,8.7113099217,15.0080453931 H,0,5.1567922433,8.0188473695,0.5766633844 H,0,4.6110694578,5.0907737409,3.4867873326 H,0,1.2572909178,6.300165502,3.0665432573 H,0,0.1634013811,9.9582120928,1.1453882602 H,0,2.3175849171,8.9325526494,6.5952674976 H,0,1.7256904442,4.6343440325,10.0416019283 H,0,1.3787786952,5.3601642976,12.0662615117 H,0,0.821064022,6.1762871092,14.3129118475 H,0,0.5831551435,10.2019825406,12.8017953592 H,0,1.1436149476,9.3721925261,10.5329457838 H,0,4.5651714207,8.5638456927,5.111655053 H,0,4.8192006,6.8686488225,5.5980645665 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,22) 1.7865 calculate D2E/DX2 analytically ! ! R2 R(1,23) 1.6891 calculate D2E/DX2 analytically ! ! R3 R(2,17) 1.3508 calculate D2E/DX2 analytically ! ! R4 R(3,20) 1.3735 calculate D2E/DX2 analytically ! ! R5 R(4,5) 0.967 calculate D2E/DX2 analytically ! ! R6 R(4,14) 1.4164 calculate D2E/DX2 analytically ! ! R7 R(6,11) 1.3608 calculate D2E/DX2 analytically ! ! R8 R(6,12) 1.3225 calculate D2E/DX2 analytically ! ! R9 R(7,8) 1.3618 calculate D2E/DX2 analytically ! ! R10 R(7,11) 1.325 calculate D2E/DX2 analytically ! ! R11 R(8,12) 1.3502 calculate D2E/DX2 analytically ! ! R12 R(8,13) 1.4431 calculate D2E/DX2 analytically ! ! R13 R(9,22) 1.3442 calculate D2E/DX2 analytically ! ! R14 R(9,24) 1.3427 calculate D2E/DX2 analytically ! ! R15 R(10,31) 1.1689 calculate D2E/DX2 analytically ! ! R16 R(11,32) 1.0814 calculate D2E/DX2 analytically ! ! R17 R(12,33) 1.0802 calculate D2E/DX2 analytically ! ! R18 R(13,14) 1.5509 calculate D2E/DX2 analytically ! ! R19 R(13,42) 1.0883 calculate D2E/DX2 analytically ! ! R20 R(13,43) 1.0928 calculate D2E/DX2 analytically ! ! R21 R(14,15) 1.5606 calculate D2E/DX2 analytically ! ! R22 R(14,21) 1.477 calculate D2E/DX2 analytically ! ! R23 R(15,16) 1.3962 calculate D2E/DX2 analytically ! ! R24 R(15,20) 1.3944 calculate D2E/DX2 analytically ! ! R25 R(16,17) 1.3882 calculate D2E/DX2 analytically ! ! R26 R(16,34) 1.0832 calculate D2E/DX2 analytically ! ! R27 R(17,18) 1.3962 calculate D2E/DX2 analytically ! ! R28 R(18,19) 1.3803 calculate D2E/DX2 analytically ! ! R29 R(18,35) 1.0892 calculate D2E/DX2 analytically ! ! R30 R(19,20) 1.3693 calculate D2E/DX2 analytically ! ! R31 R(21,22) 1.38 calculate D2E/DX2 analytically ! ! R32 R(21,36) 1.085 calculate D2E/DX2 analytically ! ! R33 R(23,24) 1.4031 calculate D2E/DX2 analytically ! ! R34 R(23,37) 1.0816 calculate D2E/DX2 analytically ! ! R35 R(24,25) 1.4653 calculate D2E/DX2 analytically ! ! R36 R(25,26) 1.4028 calculate D2E/DX2 analytically ! ! R37 R(25,30) 1.4034 calculate D2E/DX2 analytically ! ! R38 R(26,27) 1.3846 calculate D2E/DX2 analytically ! ! R39 R(26,38) 1.085 calculate D2E/DX2 analytically ! ! R40 R(27,28) 1.4034 calculate D2E/DX2 analytically ! ! R41 R(27,39) 1.0843 calculate D2E/DX2 analytically ! ! R42 R(28,29) 1.4041 calculate D2E/DX2 analytically ! ! R43 R(28,31) 1.4246 calculate D2E/DX2 analytically ! ! R44 R(29,30) 1.3838 calculate D2E/DX2 analytically ! ! R45 R(29,40) 1.0846 calculate D2E/DX2 analytically ! ! R46 R(30,41) 1.0844 calculate D2E/DX2 analytically ! ! A1 A(22,1,23) 88.7419 calculate D2E/DX2 analytically ! ! A2 A(5,4,14) 108.6426 calculate D2E/DX2 analytically ! ! A3 A(11,6,12) 102.1406 calculate D2E/DX2 analytically ! ! A4 A(8,7,11) 101.7028 calculate D2E/DX2 analytically ! ! A5 A(7,8,12) 109.7676 calculate D2E/DX2 analytically ! ! A6 A(7,8,13) 120.6561 calculate D2E/DX2 analytically ! ! A7 A(12,8,13) 129.1333 calculate D2E/DX2 analytically ! ! A8 A(22,9,24) 111.8813 calculate D2E/DX2 analytically ! ! A9 A(6,11,7) 115.828 calculate D2E/DX2 analytically ! ! A10 A(6,11,32) 123.0154 calculate D2E/DX2 analytically ! ! A11 A(7,11,32) 121.1538 calculate D2E/DX2 analytically ! ! A12 A(6,12,8) 110.5531 calculate D2E/DX2 analytically ! ! A13 A(6,12,33) 127.1239 calculate D2E/DX2 analytically ! ! A14 A(8,12,33) 122.3226 calculate D2E/DX2 analytically ! ! A15 A(8,13,14) 111.3655 calculate D2E/DX2 analytically ! ! A16 A(8,13,42) 107.8149 calculate D2E/DX2 analytically ! ! A17 A(8,13,43) 109.5167 calculate D2E/DX2 analytically ! ! A18 A(14,13,42) 110.4757 calculate D2E/DX2 analytically ! ! A19 A(14,13,43) 108.0994 calculate D2E/DX2 analytically ! ! A20 A(42,13,43) 109.5572 calculate D2E/DX2 analytically ! ! A21 A(4,14,13) 104.2326 calculate D2E/DX2 analytically ! ! A22 A(4,14,15) 111.3293 calculate D2E/DX2 analytically ! ! A23 A(4,14,21) 112.2413 calculate D2E/DX2 analytically ! ! A24 A(13,14,15) 108.8067 calculate D2E/DX2 analytically ! ! A25 A(13,14,21) 110.6433 calculate D2E/DX2 analytically ! ! A26 A(15,14,21) 109.4504 calculate D2E/DX2 analytically ! ! A27 A(14,15,16) 119.7394 calculate D2E/DX2 analytically ! ! A28 A(14,15,20) 121.576 calculate D2E/DX2 analytically ! ! A29 A(16,15,20) 118.3231 calculate D2E/DX2 analytically ! ! A30 A(15,16,17) 119.0329 calculate D2E/DX2 analytically ! ! A31 A(15,16,34) 121.7466 calculate D2E/DX2 analytically ! ! A32 A(17,16,34) 119.1432 calculate D2E/DX2 analytically ! ! A33 A(2,17,16) 118.4069 calculate D2E/DX2 analytically ! ! A34 A(2,17,18) 119.5738 calculate D2E/DX2 analytically ! ! A35 A(16,17,18) 121.9835 calculate D2E/DX2 analytically ! ! A36 A(17,18,19) 118.1973 calculate D2E/DX2 analytically ! ! A37 A(17,18,35) 118.6095 calculate D2E/DX2 analytically ! ! A38 A(19,18,35) 123.1549 calculate D2E/DX2 analytically ! ! A39 A(18,19,20) 120.3033 calculate D2E/DX2 analytically ! ! A40 A(3,20,15) 117.7187 calculate D2E/DX2 analytically ! ! A41 A(3,20,19) 120.1362 calculate D2E/DX2 analytically ! ! A42 A(15,20,19) 122.0497 calculate D2E/DX2 analytically ! ! A43 A(14,21,22) 127.95 calculate D2E/DX2 analytically ! ! A44 A(14,21,36) 117.0425 calculate D2E/DX2 analytically ! ! A45 A(22,21,36) 114.9931 calculate D2E/DX2 analytically ! ! A46 A(1,22,9) 112.7288 calculate D2E/DX2 analytically ! ! A47 A(1,22,21) 125.25 calculate D2E/DX2 analytically ! ! A48 A(9,22,21) 121.9374 calculate D2E/DX2 analytically ! ! A49 A(1,23,24) 111.8795 calculate D2E/DX2 analytically ! ! A50 A(1,23,37) 120.2214 calculate D2E/DX2 analytically ! ! A51 A(24,23,37) 127.8965 calculate D2E/DX2 analytically ! ! A52 A(9,24,23) 114.7576 calculate D2E/DX2 analytically ! ! A53 A(9,24,25) 120.2685 calculate D2E/DX2 analytically ! ! A54 A(23,24,25) 124.9728 calculate D2E/DX2 analytically ! ! A55 A(24,25,26) 121.4538 calculate D2E/DX2 analytically ! ! A56 A(24,25,30) 119.5035 calculate D2E/DX2 analytically ! ! A57 A(26,25,30) 119.0425 calculate D2E/DX2 analytically ! ! A58 A(25,26,27) 120.7255 calculate D2E/DX2 analytically ! ! A59 A(25,26,38) 120.5359 calculate D2E/DX2 analytically ! ! A60 A(27,26,38) 118.7378 calculate D2E/DX2 analytically ! ! A61 A(26,27,28) 119.774 calculate D2E/DX2 analytically ! ! A62 A(26,27,39) 120.3636 calculate D2E/DX2 analytically ! ! A63 A(28,27,39) 119.8623 calculate D2E/DX2 analytically ! ! A64 A(27,28,29) 119.9516 calculate D2E/DX2 analytically ! ! A65 A(27,28,31) 119.9743 calculate D2E/DX2 analytically ! ! A66 A(29,28,31) 120.074 calculate D2E/DX2 analytically ! ! A67 A(28,29,30) 119.7635 calculate D2E/DX2 analytically ! ! A68 A(28,29,40) 119.8141 calculate D2E/DX2 analytically ! ! A69 A(30,29,40) 120.4224 calculate D2E/DX2 analytically ! ! A70 A(25,30,29) 120.7429 calculate D2E/DX2 analytically ! ! A71 A(25,30,41) 118.9673 calculate D2E/DX2 analytically ! ! A72 A(29,30,41) 120.2897 calculate D2E/DX2 analytically ! ! A73 L(10,31,28,39,-1) 180.0013 calculate D2E/DX2 analytically ! ! A74 L(10,31,28,39,-2) 180.0097 calculate D2E/DX2 analytically ! ! D1 D(23,1,22,9) -0.8381 calculate D2E/DX2 analytically ! ! D2 D(23,1,22,21) 175.8717 calculate D2E/DX2 analytically ! ! D3 D(22,1,23,24) 0.3074 calculate D2E/DX2 analytically ! ! D4 D(22,1,23,37) 179.768 calculate D2E/DX2 analytically ! ! D5 D(5,4,14,13) -170.8709 calculate D2E/DX2 analytically ! ! D6 D(5,4,14,15) -53.7364 calculate D2E/DX2 analytically ! ! D7 D(5,4,14,21) 69.349 calculate D2E/DX2 analytically ! ! D8 D(12,6,11,7) 0.1834 calculate D2E/DX2 analytically ! ! D9 D(12,6,11,32) 179.5865 calculate D2E/DX2 analytically ! ! D10 D(11,6,12,8) -0.6705 calculate D2E/DX2 analytically ! ! D11 D(11,6,12,33) 179.5517 calculate D2E/DX2 analytically ! ! D12 D(11,7,8,12) -0.7603 calculate D2E/DX2 analytically ! ! D13 D(11,7,8,13) -173.7928 calculate D2E/DX2 analytically ! ! D14 D(8,7,11,6) 0.3575 calculate D2E/DX2 analytically ! ! D15 D(8,7,11,32) -179.0575 calculate D2E/DX2 analytically ! ! D16 D(7,8,12,6) 0.9519 calculate D2E/DX2 analytically ! ! D17 D(7,8,12,33) -179.2578 calculate D2E/DX2 analytically ! ! D18 D(13,8,12,6) 173.2204 calculate D2E/DX2 analytically ! ! D19 D(13,8,12,33) -6.9892 calculate D2E/DX2 analytically ! ! D20 D(7,8,13,14) 98.9273 calculate D2E/DX2 analytically ! ! D21 D(7,8,13,42) -22.4222 calculate D2E/DX2 analytically ! ! D22 D(7,8,13,43) -141.562 calculate D2E/DX2 analytically ! ! D23 D(12,8,13,14) -72.6097 calculate D2E/DX2 analytically ! ! D24 D(12,8,13,42) 166.0408 calculate D2E/DX2 analytically ! ! D25 D(12,8,13,43) 46.901 calculate D2E/DX2 analytically ! ! D26 D(24,9,22,1) 1.1472 calculate D2E/DX2 analytically ! ! D27 D(24,9,22,21) -175.6868 calculate D2E/DX2 analytically ! ! D28 D(22,9,24,23) -0.9296 calculate D2E/DX2 analytically ! ! D29 D(22,9,24,25) 179.4145 calculate D2E/DX2 analytically ! ! D30 D(8,13,14,4) 68.0452 calculate D2E/DX2 analytically ! ! D31 D(8,13,14,15) -50.8226 calculate D2E/DX2 analytically ! ! D32 D(8,13,14,21) -171.1013 calculate D2E/DX2 analytically ! ! D33 D(42,13,14,4) -172.1695 calculate D2E/DX2 analytically ! ! D34 D(42,13,14,15) 68.9627 calculate D2E/DX2 analytically ! ! D35 D(42,13,14,21) -51.3161 calculate D2E/DX2 analytically ! ! D36 D(43,13,14,4) -52.304 calculate D2E/DX2 analytically ! ! D37 D(43,13,14,15) -171.1718 calculate D2E/DX2 analytically ! ! D38 D(43,13,14,21) 68.5494 calculate D2E/DX2 analytically ! ! D39 D(4,14,15,16) -4.8074 calculate D2E/DX2 analytically ! ! D40 D(4,14,15,20) -177.7876 calculate D2E/DX2 analytically ! ! D41 D(13,14,15,16) 109.5107 calculate D2E/DX2 analytically ! ! D42 D(13,14,15,20) -63.4695 calculate D2E/DX2 analytically ! ! D43 D(21,14,15,16) -129.4759 calculate D2E/DX2 analytically ! ! D44 D(21,14,15,20) 57.5439 calculate D2E/DX2 analytically ! ! D45 D(4,14,21,22) 11.9407 calculate D2E/DX2 analytically ! ! D46 D(4,14,21,36) -169.5204 calculate D2E/DX2 analytically ! ! D47 D(13,14,21,22) -104.0297 calculate D2E/DX2 analytically ! ! D48 D(13,14,21,36) 74.5092 calculate D2E/DX2 analytically ! ! D49 D(15,14,21,22) 136.0769 calculate D2E/DX2 analytically ! ! D50 D(15,14,21,36) -45.3842 calculate D2E/DX2 analytically ! ! D51 D(14,15,16,17) -174.215 calculate D2E/DX2 analytically ! ! D52 D(14,15,16,34) 2.5566 calculate D2E/DX2 analytically ! ! D53 D(20,15,16,17) -1.0077 calculate D2E/DX2 analytically ! ! D54 D(20,15,16,34) 175.7639 calculate D2E/DX2 analytically ! ! D55 D(14,15,20,3) -0.6137 calculate D2E/DX2 analytically ! ! D56 D(14,15,20,19) 175.8375 calculate D2E/DX2 analytically ! ! D57 D(16,15,20,3) -173.69 calculate D2E/DX2 analytically ! ! D58 D(16,15,20,19) 2.7612 calculate D2E/DX2 analytically ! ! D59 D(15,16,17,2) -179.8942 calculate D2E/DX2 analytically ! ! D60 D(15,16,17,18) -2.0801 calculate D2E/DX2 analytically ! ! D61 D(34,16,17,2) 3.249 calculate D2E/DX2 analytically ! ! D62 D(34,16,17,18) -178.9369 calculate D2E/DX2 analytically ! ! D63 D(2,17,18,19) -178.7672 calculate D2E/DX2 analytically ! ! D64 D(2,17,18,35) 3.4118 calculate D2E/DX2 analytically ! ! D65 D(16,17,18,19) 3.4435 calculate D2E/DX2 analytically ! ! D66 D(16,17,18,35) -174.3774 calculate D2E/DX2 analytically ! ! D67 D(17,18,19,20) -1.6841 calculate D2E/DX2 analytically ! ! D68 D(35,18,19,20) 176.0308 calculate D2E/DX2 analytically ! ! D69 D(18,19,20,3) 174.9712 calculate D2E/DX2 analytically ! ! D70 D(18,19,20,15) -1.3962 calculate D2E/DX2 analytically ! ! D71 D(14,21,22,1) 1.9511 calculate D2E/DX2 analytically ! ! D72 D(14,21,22,9) 178.3748 calculate D2E/DX2 analytically ! ! D73 D(36,21,22,1) -176.6131 calculate D2E/DX2 analytically ! ! D74 D(36,21,22,9) -0.1894 calculate D2E/DX2 analytically ! ! D75 D(1,23,24,9) 0.278 calculate D2E/DX2 analytically ! ! D76 D(1,23,24,25) 179.9153 calculate D2E/DX2 analytically ! ! D77 D(37,23,24,9) -179.1314 calculate D2E/DX2 analytically ! ! D78 D(37,23,24,25) 0.5059 calculate D2E/DX2 analytically ! ! D79 D(9,24,25,26) -176.7716 calculate D2E/DX2 analytically ! ! D80 D(9,24,25,30) 3.058 calculate D2E/DX2 analytically ! ! D81 D(23,24,25,26) 3.6098 calculate D2E/DX2 analytically ! ! D82 D(23,24,25,30) -176.5606 calculate D2E/DX2 analytically ! ! D83 D(24,25,26,27) 179.9244 calculate D2E/DX2 analytically ! ! D84 D(24,25,26,38) 0.2498 calculate D2E/DX2 analytically ! ! D85 D(30,25,26,27) 0.0941 calculate D2E/DX2 analytically ! ! D86 D(30,25,26,38) -179.5805 calculate D2E/DX2 analytically ! ! D87 D(24,25,30,29) -179.9332 calculate D2E/DX2 analytically ! ! D88 D(24,25,30,41) 0.0881 calculate D2E/DX2 analytically ! ! D89 D(26,25,30,29) -0.0995 calculate D2E/DX2 analytically ! ! D90 D(26,25,30,41) 179.9218 calculate D2E/DX2 analytically ! ! D91 D(25,26,27,28) -0.0366 calculate D2E/DX2 analytically ! ! D92 D(25,26,27,39) -179.9184 calculate D2E/DX2 analytically ! ! D93 D(38,26,27,28) 179.6438 calculate D2E/DX2 analytically ! ! D94 D(38,26,27,39) -0.238 calculate D2E/DX2 analytically ! ! D95 D(26,27,28,29) -0.017 calculate D2E/DX2 analytically ! ! D96 D(26,27,28,31) -179.9365 calculate D2E/DX2 analytically ! ! D97 D(39,27,28,29) 179.8654 calculate D2E/DX2 analytically ! ! D98 D(39,27,28,31) -0.0541 calculate D2E/DX2 analytically ! ! D99 D(27,28,29,30) 0.0117 calculate D2E/DX2 analytically ! ! D100 D(27,28,29,40) -179.9879 calculate D2E/DX2 analytically ! ! D101 D(31,28,29,30) 179.9311 calculate D2E/DX2 analytically ! ! D102 D(31,28,29,40) -0.0685 calculate D2E/DX2 analytically ! ! D103 D(28,29,30,25) 0.0472 calculate D2E/DX2 analytically ! ! D104 D(28,29,30,41) -179.9743 calculate D2E/DX2 analytically ! ! D105 D(40,29,30,25) -179.9532 calculate D2E/DX2 analytically ! ! D106 D(40,29,30,41) 0.0253 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 EigMax=2.50D+02 EigMin=1.00D-04 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.175726 5.357356 7.775165 2 9 0 0.039444 7.367818 1.070416 3 9 0 2.829074 10.167614 4.825045 4 8 0 2.569175 5.935565 5.052241 5 1 0 1.619625 5.752495 5.047901 6 7 0 4.946170 6.168432 1.651975 7 7 0 4.798960 8.214937 2.636062 8 7 0 4.641366 7.222425 3.555128 9 7 0 1.772990 7.738331 8.786676 10 7 0 0.083085 9.097199 16.079741 11 6 0 4.981700 7.522433 1.521320 12 6 0 4.720385 6.019755 2.946537 13 6 0 4.279577 7.531775 4.917462 14 6 0 2.759974 7.335103 5.157081 15 6 0 1.972626 8.099979 4.047857 16 6 0 1.291084 7.382833 3.062747 17 6 0 0.697459 8.074086 2.015377 18 6 0 0.724758 9.467975 1.939634 19 6 0 1.427047 10.159982 2.905570 20 6 0 2.046136 9.487036 3.924870 21 6 0 2.370492 7.854600 6.483708 22 6 0 2.086490 7.135467 7.626819 23 6 0 1.806260 5.512968 9.415985 24 6 0 1.626285 6.854229 9.786508 25 6 0 1.295651 7.315248 11.137501 26 6 0 1.202324 6.420534 12.213897 27 6 0 0.890382 6.872896 13.484826 28 6 0 0.665296 8.241039 13.701873 29 6 0 0.757352 9.145091 12.631494 30 6 0 1.069897 8.681468 11.365651 31 6 0 0.345398 8.711310 15.008045 32 1 0 5.156792 8.018847 0.576663 33 1 0 4.611069 5.090774 3.486787 34 1 0 1.257291 6.300166 3.066543 35 1 0 0.163401 9.958212 1.145388 36 1 0 2.317585 8.932553 6.595267 37 1 0 1.725690 4.634344 10.041602 38 1 0 1.378779 5.360164 12.066262 39 1 0 0.821064 6.176287 14.312912 40 1 0 0.583155 10.201983 12.801795 41 1 0 1.143615 9.372193 10.532946 42 1 0 4.565171 8.563846 5.111655 43 1 0 4.819201 6.868649 5.598065 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.318423 0.000000 3 F 5.680551 5.451434 0.000000 4 O 2.811307 4.930093 4.246105 0.000000 5 H 2.811290 4.574563 4.583199 0.967047 0.000000 6 N 6.769539 5.084555 5.526656 4.155254 4.771920 7 N 6.438751 5.081520 3.533419 4.000675 4.689218 8 N 5.231308 5.231884 3.683915 2.862051 3.676954 9 N 2.618089 7.917267 4.765632 4.222545 4.236214 10 N 9.345135 15.108690 11.634192 11.738073 11.629682 11 C 7.188298 4.965190 4.748198 4.561341 5.183918 12 C 5.498155 5.219991 4.930577 3.011441 3.755246 13 C 4.161821 5.727597 3.010008 2.343401 3.202842 14 C 3.332746 4.909499 2.852743 1.416370 1.953706 15 C 4.632068 3.624694 2.369101 2.459542 2.575923 16 C 5.205001 2.352915 3.636772 2.772397 2.589745 17 C 6.537665 1.350832 4.101326 4.159224 3.928916 18 C 7.283950 2.373996 3.639126 5.056493 4.926145 19 C 6.880312 3.617929 2.376998 4.874254 4.904346 20 C 5.647639 4.082377 1.373497 3.762644 3.922998 21 C 2.818159 5.913922 2.882967 2.402347 2.654089 22 C 1.786519 6.872466 4.194673 2.881181 2.963341 23 C 1.689085 8.729870 6.617297 4.450044 4.378626 24 C 2.566712 8.874237 6.086159 4.913886 4.865003 25 C 3.989131 10.145295 7.094679 6.368342 6.295266 26 C 4.666925 11.243967 8.442870 7.307037 7.209154 27 C 6.045593 12.453377 9.466018 8.649013 8.542177 28 C 6.761870 12.677062 9.337649 9.151836 9.055099 29 C 6.320020 11.718900 8.141144 8.427861 8.352491 30 C 5.016389 10.429735 6.934180 7.046060 6.985345 31 C 8.180077 14.005573 10.582200 10.572038 10.468176 32 H 8.233391 5.182169 5.299455 5.573744 6.135134 33 H 4.938841 5.650091 5.544435 2.708071 3.438560 34 H 4.889124 2.570516 4.529900 2.407690 2.087345 35 H 8.316927 2.594442 4.548575 6.101880 5.919312 36 H 3.767534 6.177564 2.218262 3.380261 3.604755 37 H 2.421159 9.528771 7.684204 5.224784 5.118453 38 H 4.364475 11.257580 8.811932 7.137550 7.033442 39 H 6.726655 13.318947 10.487250 9.427294 9.309013 40 H 7.160565 12.081116 8.286970 9.066543 8.999727 41 H 4.978907 9.735305 6.004465 6.624255 6.588969 42 H 4.804718 6.184197 2.380810 3.300817 4.072346 43 H 3.743225 6.602639 3.929547 2.496234 3.433040 6 7 8 9 10 6 N 0.000000 7 N 2.275583 0.000000 8 N 2.196769 1.361836 0.000000 9 N 7.964773 6.871223 5.988559 0.000000 10 N 15.504442 14.274116 13.459519 7.608620 0.000000 11 C 1.360754 1.324993 2.083796 7.945303 15.440983 12 C 1.322488 2.218422 1.350201 6.763716 14.263809 13 C 3.600896 2.437469 1.443102 4.614809 12.027368 14 C 4.292592 3.359629 2.473578 3.782947 11.383111 15 C 4.279380 3.161415 2.852202 4.756790 12.220108 16 C 4.101793 3.630379 3.390068 5.755169 13.184857 17 C 4.670667 4.150590 4.318630 6.864401 14.114906 18 C 5.365637 4.319056 4.795012 7.139499 14.159515 19 C 5.467010 3.902004 4.402614 6.369574 13.285124 20 C 4.958768 3.295042 3.464158 5.173948 12.318540 21 C 5.729130 4.564174 3.759401 2.382055 9.942843 22 C 6.694153 5.781903 4.807663 1.344246 8.905837 23 C 8.400507 7.888235 6.731250 2.312873 7.760264 24 C 8.812637 7.940168 6.932271 1.342692 6.856907 25 C 10.228229 9.238889 8.288233 2.435822 5.391791 26 C 11.208663 10.387040 9.351167 3.715924 4.833424 27 C 12.528449 11.609209 10.620309 4.858043 3.511814 28 C 12.954598 11.812706 10.945463 5.063483 2.593499 29 C 12.122563 10.821666 10.057964 4.218189 3.513878 30 C 10.756223 9.504172 8.711399 2.834600 4.834178 31 C 14.353325 13.158517 12.322396 6.456790 1.168867 32 H 2.150510 2.099433 3.125892 8.884431 16.347807 33 H 2.154107 3.243368 2.132962 6.569100 13.969130 34 H 3.952997 4.049084 3.541362 5.920658 13.362091 35 H 6.123230 5.171994 5.774387 8.118370 14.959368 36 H 6.243874 4.727315 4.191294 2.554412 9.745529 37 H 9.116510 8.781096 7.567938 3.348404 7.685984 38 H 11.037977 10.429575 9.303327 4.070228 5.634916 39 H 13.316001 12.503143 11.463814 5.821119 3.492567 40 H 12.634236 11.183179 10.528424 4.858649 3.495075 41 H 10.178170 8.778471 8.096030 2.472867 5.653962 42 H 4.225228 2.510967 2.056208 4.688660 11.860543 43 H 4.009744 3.253669 2.080955 4.494774 11.715920 11 12 13 14 15 11 C 0.000000 12 C 2.087480 0.000000 13 C 3.467974 2.522907 0.000000 14 C 4.264964 3.234170 1.550900 0.000000 15 C 3.971332 3.618068 2.530038 1.560554 0.000000 16 C 4.002016 3.692098 3.520403 2.558544 1.396151 17 C 4.347774 4.612079 4.641958 3.830192 2.399520 18 C 4.699115 5.372999 5.025243 4.363853 2.805921 19 C 4.637712 5.290485 4.369452 3.850446 2.417869 20 C 4.272500 4.486734 3.129943 2.580450 1.394438 21 C 5.617298 4.626038 2.490371 1.476994 2.480298 22 C 6.768242 5.485184 3.508176 2.567691 3.708398 23 C 8.743404 7.113558 5.516302 4.729483 5.961301 24 C 8.945314 7.553476 5.586290 4.790416 5.882513 25 C 10.300525 8.972123 6.902143 6.157114 7.164994 26 C 11.394256 9.920752 7.996393 7.284322 8.372461 27 C 12.660421 11.245101 9.236909 8.547534 9.577753 28 C 12.942705 11.707053 9.525332 8.844312 9.743153 29 C 11.996421 10.921160 8.632216 7.946911 8.732009 30 C 10.656286 9.554698 7.294037 6.573842 7.396158 31 C 14.310852 13.109727 10.894445 10.235508 11.097176 32 H 1.081416 3.130994 4.455253 5.214640 4.711124 33 H 3.148555 1.080197 2.848720 3.354616 4.041225 34 H 4.213416 3.476500 3.751929 2.774798 2.171177 35 H 5.412055 6.286627 6.087613 5.451291 3.892384 36 H 5.901770 5.250816 2.937111 2.194523 2.702124 37 H 9.567542 7.824800 6.416717 5.676476 6.927956 38 H 11.351310 9.735027 8.014727 7.317435 8.494354 39 H 13.518425 12.017640 10.103125 9.430348 10.507047 40 H 12.400658 11.477535 9.108032 8.449804 9.109362 41 H 9.968044 9.032481 6.689922 5.971789 6.660492 42 H 3.761455 3.344282 1.088322 2.184173 2.840446 43 H 4.132032 2.785854 1.092772 2.156956 3.467319 16 17 18 19 20 16 C 0.000000 17 C 1.388239 0.000000 18 C 2.435144 1.396212 0.000000 19 C 2.784914 2.382374 1.380259 0.000000 20 C 2.396045 2.731579 2.384862 1.369343 0.000000 21 C 3.618102 4.776317 5.095099 4.359811 3.052492 22 C 4.639462 5.856509 6.295949 5.645595 4.385878 23 C 6.642698 7.909347 8.526873 8.007749 6.782559 24 C 6.752832 7.920937 8.319727 7.636426 6.439468 25 C 8.075037 9.173157 9.463662 8.710594 7.569804 26 C 9.202034 10.344029 10.727322 10.033888 8.878255 27 C 10.442237 11.533791 11.834412 11.091149 9.978088 28 C 10.692012 11.687733 11.826207 10.991940 9.952337 29 C 9.744298 10.670173 10.696784 9.801637 8.808132 30 C 8.406758 9.377380 9.465068 8.595727 7.547662 31 C 12.056090 13.013049 13.095794 12.236769 11.239708 32 H 4.639917 4.686001 4.858044 4.890733 4.800234 33 H 4.056556 5.136298 6.054502 6.014373 5.108613 34 H 1.083201 2.136623 3.404194 3.866900 3.393398 35 H 3.403015 2.142901 1.089165 2.176178 3.390017 36 H 3.991746 4.933272 4.949616 3.989174 2.740832 37 H 7.513154 8.792575 9.487241 9.030216 7.814456 38 H 9.228334 10.433113 10.947622 10.342091 9.151978 39 H 11.324437 12.443725 12.804003 12.098119 10.971475 40 H 10.163554 10.994900 10.887854 9.932230 9.025035 41 H 7.731957 8.627463 8.604047 7.673187 6.670412 42 H 4.038869 4.978555 5.062405 4.154791 2.933646 43 H 4.374908 5.592628 6.074955 5.439587 4.164783 21 22 23 24 25 21 C 0.000000 22 C 1.380040 0.000000 23 C 3.794713 2.431492 0.000000 24 C 3.530308 2.226015 1.403090 0.000000 25 C 4.806659 3.603143 2.544121 1.465278 0.000000 26 C 6.021314 4.725903 3.002786 2.502009 1.402801 27 C 7.222888 5.984636 4.386764 3.770869 2.422778 28 C 7.426906 6.336274 5.207015 4.263429 2.798293 29 C 6.485589 5.554455 4.963066 3.754603 2.422831 30 C 5.119436 4.171624 3.792469 2.478318 1.403415 31 C 8.803367 7.745785 6.605653 5.688047 4.222924 32 H 6.533271 7.740272 9.779525 9.931871 11.266532 33 H 4.651931 5.262521 6.572716 7.190632 8.629815 34 H 3.915674 4.709715 6.421562 6.752856 8.134631 35 H 6.147690 7.326329 9.532154 9.297510 10.397575 36 H 1.085001 2.084951 4.462226 3.870574 4.928682 37 H 4.841944 3.495278 1.081604 2.236704 2.927998 38 H 6.194401 4.833343 2.688876 2.736926 2.166070 39 H 8.155605 6.872057 5.038898 4.647184 3.406714 40 H 6.973019 6.200316 5.911561 4.624666 3.407457 41 H 4.494957 3.786493 4.071894 2.670258 2.149331 42 H 2.683687 3.809222 5.953714 5.780493 6.968470 43 H 2.784356 3.413904 5.048980 5.266686 6.580289 26 27 28 29 30 26 C 0.000000 27 C 1.384630 0.000000 28 C 2.411786 1.403420 0.000000 29 C 2.792060 2.430790 1.404099 0.000000 30 C 2.418446 2.791784 2.411558 1.383832 0.000000 31 C 3.713387 2.448871 1.424632 2.450687 3.713869 32 H 12.394258 13.643171 13.874222 12.881865 11.556125 33 H 9.463099 10.815741 11.394792 10.719808 9.354650 34 H 9.148310 10.440462 10.827174 9.991588 8.636024 35 H 11.666465 12.740070 12.683292 11.530159 10.339515 36 H 6.254841 7.331105 7.328853 6.238232 4.937239 37 H 2.860638 4.191020 5.246930 5.290752 4.308408 38 H 1.085042 2.130543 3.388764 3.877026 3.408419 39 H 2.147296 1.084341 2.158897 3.412480 3.876106 40 H 3.876642 3.412292 2.159209 1.084604 2.147415 41 H 3.397254 3.876107 3.398587 2.145852 1.084404 42 H 8.145205 9.299106 9.439548 8.448983 7.165420 43 H 7.553267 8.811165 9.209239 8.435042 7.113975 31 32 33 34 35 31 C 0.000000 32 H 15.228060 0.000000 33 H 12.807952 4.164163 0.000000 34 H 12.216572 4.935532 3.589856 0.000000 35 H 13.919811 5.386886 6.996846 4.274194 0.000000 36 H 8.643686 6.717109 5.448118 4.528309 5.949258 37 H 6.572094 10.621317 7.176304 7.186501 10.484605 38 H 4.577351 12.383572 9.172113 9.049491 11.911535 39 H 2.671294 14.521642 11.521608 11.255507 13.715654 40 H 2.673233 13.233975 11.363007 10.509699 11.666509 41 H 4.593521 10.819644 8.944391 8.074493 9.456769 42 H 10.759497 4.605778 3.834649 4.499867 6.086962 43 H 10.581023 5.162499 2.767969 4.406696 7.144802 36 37 38 39 40 36 H 0.000000 37 H 5.540953 0.000000 38 H 6.601143 2.178626 0.000000 39 H 8.330583 4.630338 2.454494 0.000000 40 H 6.568157 6.318438 4.961575 4.306541 0.000000 41 H 4.132408 4.798691 4.301480 4.960443 2.479989 42 H 2.718216 6.914334 8.293565 10.216746 8.813524 43 H 3.392962 5.857213 7.479947 9.613169 8.997162 41 42 43 41 H 0.000000 42 H 6.461491 0.000000 43 H 6.643095 1.781802 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): 0.3450177 0.0570255 0.0542938 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2809.4502568943 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-17377.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37002432. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1935. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 1683 173. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1935. Iteration 1 A^-1*A deviation from orthogonality is 2.27D-15 for 3291 1775. Error on total polarization charges = 0.00971 SCF Done: E(RM06L) = -1754.61736568 A.U. after 3 cycles NFock= 3 Conv=0.22D-08 -V/T= 2.0065 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 519 NBasis= 519 NAE= 108 NBE= 108 NFC= 0 NFV= 0 NROrb= 519 NOA= 108 NOB= 108 NVA= 411 NVB= 411 **** Warning!!: The smallest alpha delta epsilon is 0.10434064D-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= 37.2190, EpsInf= 2.0463) 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= 37.2190, EpsInf= 2.0463) 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= 5.29D+03 5.50D+01. AX will form 129 AO Fock derivatives at one time. 129 vectors produced by pass 1 Test12= 4.44D-14 1.00D-09 XBig12= 2.42D+03 9.12D+00. 129 vectors produced by pass 2 Test12= 4.44D-14 1.00D-09 XBig12= 1.63D+01 3.89D-01. 129 vectors produced by pass 3 Test12= 4.44D-14 1.00D-09 XBig12= 1.10D-01 3.21D-02. 129 vectors produced by pass 4 Test12= 4.44D-14 1.00D-09 XBig12= 2.47D-04 1.43D-03. 115 vectors produced by pass 5 Test12= 4.44D-14 1.00D-09 XBig12= 3.21D-07 4.42D-05. 24 vectors produced by pass 6 Test12= 4.44D-14 1.00D-09 XBig12= 2.30D-10 8.48D-07. 3 vectors produced by pass 7 Test12= 4.44D-14 1.00D-09 XBig12= 2.13D-13 3.80D-08. 1 vectors produced by pass 8 Test12= 4.44D-14 1.00D-09 XBig12= 2.54D-16 1.18D-09. InvSVY: IOpt=1 It= 1 EMax= 1.14D-13 Solved reduced A of dimension 788 with 132 vectors. Isotropic polarizability for W= 0.000000 638.15 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 -- -88.60623 -24.52937 -24.52612 -19.02729 -14.28597 Alpha occ. eigenvalues -- -14.22070 -14.21949 -14.20164 -14.18982 -10.17492 Alpha occ. eigenvalues -- -10.15781 -10.15111 -10.14373 -10.13918 -10.13218 Alpha occ. eigenvalues -- -10.13154 -10.12813 -10.12091 -10.11772 -10.11726 Alpha occ. eigenvalues -- -10.11235 -10.10789 -10.09891 -10.09818 -10.09751 Alpha occ. eigenvalues -- -10.09400 -10.08929 -10.07880 -10.07425 -10.05459 Alpha occ. eigenvalues -- -7.95930 -5.87063 -5.86648 -5.86313 -1.20182 Alpha occ. eigenvalues -- -1.19352 -1.05137 -1.04097 -0.95902 -0.88073 Alpha occ. eigenvalues -- -0.87751 -0.85098 -0.83716 -0.81717 -0.79988 Alpha occ. eigenvalues -- -0.79790 -0.77362 -0.74146 -0.74023 -0.71600 Alpha occ. eigenvalues -- -0.70869 -0.68461 -0.63880 -0.62587 -0.60024 Alpha occ. eigenvalues -- -0.59715 -0.58284 -0.57681 -0.56718 -0.55819 Alpha occ. eigenvalues -- -0.54454 -0.53237 -0.51456 -0.50959 -0.49877 Alpha occ. eigenvalues -- -0.49135 -0.47849 -0.46701 -0.46144 -0.45821 Alpha occ. eigenvalues -- -0.44477 -0.43475 -0.42585 -0.42461 -0.41941 Alpha occ. eigenvalues -- -0.41702 -0.40828 -0.40645 -0.40157 -0.39630 Alpha occ. eigenvalues -- -0.39087 -0.38998 -0.38534 -0.38166 -0.37940 Alpha occ. eigenvalues -- -0.37225 -0.35539 -0.35123 -0.33983 -0.33851 Alpha occ. eigenvalues -- -0.33610 -0.33522 -0.32515 -0.31825 -0.31252 Alpha occ. eigenvalues -- -0.30588 -0.29927 -0.29413 -0.28401 -0.27537 Alpha occ. eigenvalues -- -0.27269 -0.25883 -0.25381 -0.24981 -0.24012 Alpha occ. eigenvalues -- -0.23770 -0.21394 -0.17860 Alpha virt. eigenvalues -- -0.16816 -0.09758 -0.05200 -0.04180 -0.03078 Alpha virt. eigenvalues -- -0.02463 -0.01487 -0.01329 -0.00242 0.00536 Alpha virt. eigenvalues -- 0.01763 0.04863 0.06886 0.07177 0.08326 Alpha virt. eigenvalues -- 0.08887 0.10281 0.10653 0.10873 0.11838 Alpha virt. eigenvalues -- 0.12984 0.13243 0.13401 0.13655 0.14188 Alpha virt. eigenvalues -- 0.14901 0.15526 0.15759 0.16567 0.16785 Alpha virt. eigenvalues -- 0.17849 0.18318 0.19145 0.19629 0.20405 Alpha virt. eigenvalues -- 0.21238 0.21691 0.23061 0.23756 0.23982 Alpha virt. eigenvalues -- 0.25196 0.27289 0.27640 0.28152 0.28356 Alpha virt. eigenvalues -- 0.30678 0.31235 0.32354 0.33637 0.34377 Alpha virt. eigenvalues -- 0.35269 0.36494 0.36806 0.37840 0.38636 Alpha virt. eigenvalues -- 0.39024 0.39949 0.42754 0.44156 0.44995 Alpha virt. eigenvalues -- 0.46044 0.47181 0.47683 0.48545 0.48880 Alpha virt. eigenvalues -- 0.49287 0.50364 0.51032 0.51854 0.52053 Alpha virt. eigenvalues -- 0.52712 0.53195 0.53258 0.53615 0.54243 Alpha virt. eigenvalues -- 0.54651 0.55086 0.55533 0.56519 0.56638 Alpha virt. eigenvalues -- 0.57280 0.57709 0.57859 0.58369 0.58943 Alpha virt. eigenvalues -- 0.59350 0.59588 0.60097 0.60589 0.61099 Alpha virt. eigenvalues -- 0.62163 0.62606 0.63218 0.63941 0.64290 Alpha virt. eigenvalues -- 0.64624 0.64723 0.65356 0.65546 0.65863 Alpha virt. eigenvalues -- 0.68999 0.69058 0.69322 0.69660 0.70857 Alpha virt. eigenvalues -- 0.71001 0.71311 0.72314 0.73334 0.74180 Alpha virt. eigenvalues -- 0.74533 0.75075 0.75509 0.75960 0.76462 Alpha virt. eigenvalues -- 0.76913 0.77415 0.77791 0.77969 0.79191 Alpha virt. eigenvalues -- 0.80006 0.80631 0.81109 0.81466 0.82237 Alpha virt. eigenvalues -- 0.82690 0.82809 0.83735 0.84163 0.84548 Alpha virt. eigenvalues -- 0.85031 0.85742 0.86314 0.86584 0.86893 Alpha virt. eigenvalues -- 0.87725 0.88663 0.89143 0.89729 0.90925 Alpha virt. eigenvalues -- 0.91257 0.91740 0.92668 0.93959 0.95349 Alpha virt. eigenvalues -- 0.96779 0.97085 0.98381 0.99035 1.00615 Alpha virt. eigenvalues -- 1.01070 1.01990 1.03401 1.04557 1.05821 Alpha virt. eigenvalues -- 1.06887 1.08428 1.09797 1.10234 1.12209 Alpha virt. eigenvalues -- 1.12906 1.14326 1.15214 1.16036 1.16904 Alpha virt. eigenvalues -- 1.18371 1.19435 1.19582 1.20610 1.21276 Alpha virt. eigenvalues -- 1.21698 1.22813 1.23315 1.24180 1.25826 Alpha virt. eigenvalues -- 1.26919 1.27270 1.27748 1.28302 1.29634 Alpha virt. eigenvalues -- 1.30091 1.31760 1.32574 1.32873 1.33012 Alpha virt. eigenvalues -- 1.33269 1.33650 1.35468 1.35657 1.36117 Alpha virt. eigenvalues -- 1.36637 1.37691 1.38862 1.39569 1.39996 Alpha virt. eigenvalues -- 1.40876 1.43238 1.43900 1.44659 1.45254 Alpha virt. eigenvalues -- 1.46702 1.46955 1.47545 1.48840 1.49570 Alpha virt. eigenvalues -- 1.50378 1.51439 1.53150 1.53589 1.55645 Alpha virt. eigenvalues -- 1.56567 1.58094 1.60845 1.61496 1.63532 Alpha virt. eigenvalues -- 1.65651 1.66992 1.67871 1.68135 1.71181 Alpha virt. eigenvalues -- 1.71580 1.72453 1.73999 1.74641 1.74868 Alpha virt. eigenvalues -- 1.75590 1.76819 1.77546 1.78232 1.79055 Alpha virt. eigenvalues -- 1.79493 1.80873 1.81517 1.82348 1.83037 Alpha virt. eigenvalues -- 1.83503 1.85462 1.85603 1.85820 1.86736 Alpha virt. eigenvalues -- 1.87585 1.87948 1.89259 1.90292 1.90691 Alpha virt. eigenvalues -- 1.91209 1.91341 1.91806 1.93119 1.93820 Alpha virt. eigenvalues -- 1.94919 1.95806 1.96107 1.96521 1.96997 Alpha virt. eigenvalues -- 1.99211 1.99396 2.00670 2.01186 2.01746 Alpha virt. eigenvalues -- 2.03053 2.04341 2.05184 2.05208 2.06485 Alpha virt. eigenvalues -- 2.07091 2.07389 2.09039 2.10030 2.10661 Alpha virt. eigenvalues -- 2.11598 2.13157 2.13564 2.15234 2.16265 Alpha virt. eigenvalues -- 2.17663 2.19703 2.21874 2.23117 2.23672 Alpha virt. eigenvalues -- 2.24162 2.25669 2.25843 2.27572 2.28235 Alpha virt. eigenvalues -- 2.28811 2.30036 2.30492 2.31224 2.31763 Alpha virt. eigenvalues -- 2.32398 2.33222 2.35141 2.36506 2.37611 Alpha virt. eigenvalues -- 2.38034 2.39184 2.40125 2.40413 2.40892 Alpha virt. eigenvalues -- 2.41752 2.44369 2.45143 2.45687 2.46813 Alpha virt. eigenvalues -- 2.47799 2.48215 2.48964 2.49475 2.51240 Alpha virt. eigenvalues -- 2.51845 2.52909 2.53632 2.54194 2.55201 Alpha virt. eigenvalues -- 2.56419 2.57623 2.57869 2.61174 2.61447 Alpha virt. eigenvalues -- 2.61669 2.62818 2.63224 2.64087 2.64680 Alpha virt. eigenvalues -- 2.65354 2.65925 2.66132 2.67891 2.68335 Alpha virt. eigenvalues -- 2.69338 2.69641 2.71406 2.72810 2.73456 Alpha virt. eigenvalues -- 2.74249 2.77098 2.78583 2.80287 2.81120 Alpha virt. eigenvalues -- 2.83078 2.83329 2.85045 2.85632 2.86626 Alpha virt. eigenvalues -- 2.88104 2.91015 2.92498 2.93858 2.96773 Alpha virt. eigenvalues -- 2.97933 2.99813 3.01489 3.02689 3.07371 Alpha virt. eigenvalues -- 3.10202 3.10684 3.11568 3.12406 3.16978 Alpha virt. eigenvalues -- 3.18965 3.21218 3.22108 3.24417 3.26580 Alpha virt. eigenvalues -- 3.30380 3.30746 3.35439 3.37941 3.40350 Alpha virt. eigenvalues -- 3.45039 3.45248 3.45996 3.47742 3.48714 Alpha virt. eigenvalues -- 3.49174 3.54104 3.55213 3.57070 3.70926 Alpha virt. eigenvalues -- 3.85679 3.89222 4.01448 4.11795 4.12850 Alpha virt. eigenvalues -- 4.13744 4.17055 4.18689 4.20347 4.22405 Alpha virt. eigenvalues -- 4.23139 4.25850 4.26670 4.30206 4.32655 Alpha virt. eigenvalues -- 4.36608 4.39785 4.42101 4.46240 4.49834 Alpha virt. eigenvalues -- 4.50684 4.51185 4.55567 4.61169 4.71114 Alpha virt. eigenvalues -- 4.73617 4.78728 4.87424 4.99466 5.25522 Alpha virt. eigenvalues -- 5.53384 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 15.271071 -0.000000 -0.000004 0.018399 -0.003639 0.000000 2 F -0.000000 9.160231 0.000000 0.000000 0.000001 0.000000 3 F -0.000004 0.000000 9.191389 0.000010 0.000002 -0.000000 4 O 0.018399 0.000000 0.000010 8.254588 0.287145 -0.000067 5 H -0.003639 0.000001 0.000002 0.287145 0.368919 0.000004 6 N 0.000000 0.000000 -0.000000 -0.000067 0.000004 6.796814 7 N 0.000000 0.000000 -0.000061 0.000113 -0.000001 -0.069380 8 N -0.000033 -0.000000 -0.000417 -0.000802 -0.000182 -0.082200 9 N -0.069336 -0.000000 -0.000005 0.000212 -0.000000 -0.000000 10 N -0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C -0.000000 -0.000003 0.000011 0.000001 0.000002 0.443230 12 C 0.000008 -0.000000 -0.000011 0.003178 -0.000262 0.499730 13 C -0.000359 0.000000 -0.001468 -0.068496 0.007865 0.005591 14 C -0.001073 -0.000022 -0.002656 0.184705 -0.017560 -0.000030 15 C 0.000634 0.003913 -0.055005 -0.036631 -0.005093 -0.000084 16 C 0.000007 -0.036470 0.002216 -0.001908 0.001861 -0.000372 17 C -0.000004 0.245070 0.000106 0.000906 0.000042 -0.000042 18 C 0.000000 -0.039215 0.002023 -0.000004 -0.000024 -0.000001 19 C -0.000001 0.003963 -0.036584 -0.000096 0.000018 0.000004 20 C -0.000043 0.000035 0.221869 0.002177 0.000245 0.000021 21 C -0.070369 0.000000 -0.001295 -0.050974 -0.004369 -0.000001 22 C 0.245707 0.000000 0.000807 -0.006687 0.001218 0.000000 23 C 0.302836 0.000000 0.000000 0.000571 -0.000113 0.000000 24 C -0.074217 0.000000 -0.000000 0.000022 -0.000001 -0.000000 25 C 0.001577 0.000000 0.000000 0.000000 0.000000 0.000000 26 C 0.000131 0.000000 0.000000 0.000000 0.000000 0.000000 27 C 0.000001 0.000000 -0.000000 0.000000 -0.000000 0.000000 28 C -0.000001 0.000000 0.000000 0.000000 -0.000000 0.000000 29 C 0.000013 0.000000 -0.000000 0.000000 -0.000000 -0.000000 30 C 0.000102 -0.000000 -0.000000 -0.000000 0.000000 -0.000000 31 C -0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 32 H -0.000000 -0.000000 0.000000 0.000000 0.000000 -0.039330 33 H 0.000031 0.000000 0.000000 0.003145 -0.000116 -0.027329 34 H -0.000003 -0.001151 -0.000018 0.008621 -0.001436 0.000044 35 H -0.000000 -0.000060 -0.000013 -0.000000 0.000000 0.000000 36 H 0.003971 -0.000000 0.015051 0.002598 0.000016 -0.000000 37 H -0.028171 0.000000 0.000000 -0.000000 -0.000000 0.000000 38 H 0.000020 0.000000 0.000000 -0.000000 0.000000 0.000000 39 H -0.000000 0.000000 -0.000000 -0.000000 -0.000000 0.000000 40 H -0.000000 0.000000 0.000000 -0.000000 0.000000 0.000000 41 H 0.000060 0.000000 0.000000 0.000000 -0.000000 0.000000 42 H -0.000006 -0.000000 0.009805 0.002713 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0.000285 0.000238 16 C -0.001053 0.003723 0.000000 0.000000 0.000175 0.002042 17 C 0.000194 -0.000208 -0.000000 0.000000 0.000405 -0.000030 18 C -0.000141 0.000066 0.000000 0.000000 0.000043 0.000001 19 C 0.000133 -0.000297 -0.000000 0.000000 0.000007 -0.000027 20 C 0.002878 -0.001440 -0.000010 0.000000 -0.000044 0.000003 21 C -0.000111 0.004410 -0.049403 0.000000 -0.000003 0.000267 22 C -0.000001 0.000004 0.365004 0.000000 -0.000000 -0.000002 23 C -0.000000 -0.000000 -0.113184 -0.000000 0.000000 -0.000000 24 C -0.000000 -0.000000 0.456851 -0.000000 -0.000000 0.000000 25 C -0.000000 0.000000 -0.061820 0.000009 -0.000000 -0.000000 26 C -0.000000 -0.000000 0.004389 -0.000097 -0.000000 -0.000000 27 C -0.000000 0.000000 -0.000125 0.000283 0.000000 0.000000 28 C -0.000000 -0.000000 0.000002 -0.091492 -0.000000 0.000000 29 C -0.000000 0.000000 0.000529 0.000337 0.000000 -0.000000 30 C -0.000000 0.000000 -0.008498 -0.000094 0.000000 -0.000000 31 C 0.000000 0.000000 -0.000000 0.878388 0.000000 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0.002598 0.001884 -0.000203 21 C -0.000000 -0.000000 0.000030 0.000397 0.000001 0.357418 22 C -0.000000 -0.000000 -0.000000 -0.000013 -0.000000 -0.029862 23 C -0.000000 -0.000000 0.000000 -0.000000 0.000000 0.000051 24 C -0.000008 0.000000 0.000000 -0.000000 0.000000 0.000348 25 C 0.000643 -0.000000 -0.000000 -0.000000 0.000000 -0.000009 26 C 0.004661 0.000000 0.000000 -0.000000 -0.000000 0.000000 27 C -0.039547 0.000000 0.000000 0.000000 -0.000000 -0.000000 28 C 0.270447 0.000000 -0.000000 -0.000000 0.000000 0.000000 29 C -0.039907 -0.000000 -0.000000 -0.000000 0.000000 0.000000 30 C 0.004228 -0.000000 -0.000000 0.000000 -0.000000 -0.000003 31 C 4.648841 0.000000 -0.000000 -0.000000 0.000000 0.000000 32 H 0.000000 0.496135 -0.000093 0.000000 0.000000 0.000000 33 H -0.000000 -0.000093 0.460960 0.000039 0.000000 -0.000001 34 H -0.000000 0.000000 0.000039 0.527124 -0.000145 -0.000022 35 H 0.000000 0.000000 0.000000 -0.000145 0.535702 0.000000 36 H 0.000000 0.000000 -0.000001 -0.000022 0.000000 0.473261 37 H 0.000000 0.000000 -0.000000 -0.000000 0.000000 0.000001 38 H -0.000168 -0.000000 0.000000 0.000000 -0.000000 0.000000 39 H -0.003417 0.000000 0.000000 -0.000000 0.000000 0.000000 40 H -0.003582 -0.000000 0.000000 0.000000 -0.000000 -0.000000 41 H -0.000148 -0.000000 -0.000000 0.000000 -0.000000 0.000058 42 H 0.000000 -0.000019 -0.000097 -0.000003 -0.000000 -0.000055 43 H 0.000000 0.000005 0.000524 -0.000009 -0.000000 0.000125 37 38 39 40 41 42 1 S -0.028171 0.000020 -0.000000 -0.000000 0.000060 -0.000006 2 F 0.000000 0.000000 0.000000 0.000000 0.000000 -0.000000 3 F 0.000000 0.000000 -0.000000 0.000000 0.000000 0.009805 4 O -0.000000 -0.000000 -0.000000 -0.000000 0.000000 0.002713 5 H -0.000000 0.000000 -0.000000 0.000000 -0.000000 -0.000181 6 N 0.000000 0.000000 0.000000 0.000000 0.000000 -0.000177 7 N 0.000000 -0.000000 0.000000 0.000000 -0.000000 0.003265 8 N -0.000000 0.000000 -0.000000 -0.000000 0.000000 -0.030616 9 N 0.003387 -0.000006 0.000001 -0.000004 0.013106 0.000002 10 N 0.000000 -0.000000 0.000707 0.000696 -0.000000 0.000000 11 C 0.000000 0.000000 0.000000 -0.000000 0.000000 -0.000117 12 C -0.000000 0.000000 -0.000000 0.000000 0.000000 0.003517 13 C -0.000000 0.000000 -0.000000 0.000000 -0.000000 0.382997 14 C -0.000001 -0.000000 -0.000000 -0.000000 0.000000 -0.031084 15 C -0.000000 0.000000 0.000000 0.000000 0.000000 -0.005579 16 C -0.000000 0.000000 0.000000 0.000000 0.000000 0.000067 17 C 0.000000 -0.000000 0.000000 0.000000 0.000000 0.000011 18 C -0.000000 0.000000 -0.000000 0.000000 0.000000 -0.000008 19 C 0.000000 -0.000000 0.000000 -0.000000 -0.000000 0.000079 20 C 0.000000 0.000000 -0.000000 -0.000000 -0.000000 0.000471 21 C -0.000075 0.000000 0.000000 -0.000000 -0.000019 -0.001467 22 C 0.002859 -0.000001 -0.000000 0.000000 -0.000254 0.000278 23 C 0.363387 0.003567 0.000003 0.000002 0.000475 0.000000 24 C -0.008805 -0.007997 -0.000144 -0.000129 -0.008774 0.000000 25 C -0.003282 -0.034711 0.001437 0.001543 -0.036074 0.000000 26 C 0.001468 0.372008 -0.023986 0.000415 0.003505 0.000000 27 C 0.000081 -0.025486 0.376353 0.003218 0.000465 -0.000000 28 C -0.000000 0.002355 -0.035532 -0.036193 0.002459 0.000000 29 C 0.000000 0.000536 0.003114 0.376722 -0.029863 -0.000000 30 C -0.000162 0.003585 0.000491 -0.024057 0.376394 0.000000 31 C 0.000000 -0.000168 -0.003417 -0.003582 -0.000148 0.000000 32 H 0.000000 -0.000000 0.000000 -0.000000 -0.000000 -0.000019 33 H -0.000000 0.000000 0.000000 0.000000 -0.000000 -0.000097 34 H -0.000000 0.000000 -0.000000 0.000000 0.000000 -0.000003 35 H 0.000000 -0.000000 0.000000 -0.000000 -0.000000 -0.000000 36 H 0.000001 0.000000 0.000000 -0.000000 0.000058 -0.000055 37 H 0.433206 0.000605 0.000001 0.000000 -0.000005 0.000000 38 H 0.000605 0.522179 -0.003610 0.000016 -0.000137 0.000000 39 H 0.000001 -0.003610 0.492225 -0.000131 0.000016 0.000000 40 H 0.000000 0.000016 -0.000131 0.493759 -0.003439 0.000000 41 H -0.000005 -0.000137 0.000016 -0.003439 0.502078 0.000000 42 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.490973 43 H 0.000000 -0.000000 0.000000 -0.000000 -0.000000 -0.018245 43 1 S 0.000665 2 F -0.000000 3 F 0.000139 4 O -0.001499 5 H -0.000190 6 N 0.000078 7 N 0.002462 8 N -0.035601 9 N -0.000021 10 N 0.000000 11 C -0.000242 12 C -0.001473 13 C 0.390604 14 C -0.038973 15 C 0.005312 16 C 0.000021 17 C -0.000001 18 C -0.000000 19 C -0.000001 20 C 0.000031 21 C -0.002819 22 C 0.001088 23 C -0.000004 24 C -0.000002 25 C 0.000000 26 C 0.000000 27 C -0.000000 28 C -0.000000 29 C -0.000000 30 C 0.000000 31 C 0.000000 32 H 0.000005 33 H 0.000524 34 H -0.000009 35 H -0.000000 36 H 0.000125 37 H 0.000000 38 H -0.000000 39 H 0.000000 40 H -0.000000 41 H -0.000000 42 H -0.018245 43 H 0.504859 Mulliken charges: 1 1 S 0.402025 2 F -0.336292 3 F -0.345894 4 O -0.601943 5 H 0.365830 6 N -0.526503 7 N -0.302605 8 N -0.272875 9 N -0.512453 10 N -0.527450 11 C 0.189165 12 C 0.264350 13 C -0.083701 14 C 0.234545 15 C -0.012847 16 C -0.248659 17 C 0.412605 18 C -0.249344 19 C -0.197116 20 C 0.352520 21 C -0.119089 22 C 0.076785 23 C -0.376057 24 C 0.319079 25 C 0.065873 26 C -0.158942 27 C -0.137030 28 C 0.063089 29 C -0.131252 30 C -0.145916 31 C 0.279570 32 H 0.174050 33 H 0.201992 34 H 0.161583 35 H 0.161097 36 H 0.208674 37 H 0.235508 38 H 0.167245 39 H 0.192473 40 H 0.191165 41 H 0.180098 42 H 0.193477 43 H 0.193168 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 0.402025 2 F -0.336292 3 F -0.345894 4 O -0.236113 6 N -0.526503 7 N -0.302605 8 N -0.272875 9 N -0.512453 10 N -0.527450 11 C 0.363216 12 C 0.466342 13 C 0.302945 14 C 0.234545 15 C -0.012847 16 C -0.087077 17 C 0.412605 18 C -0.088247 19 C -0.197116 20 C 0.352520 21 C 0.089586 22 C 0.076785 23 C -0.140549 24 C 0.319079 25 C 0.065873 26 C 0.008303 27 C 0.055443 28 C 0.063089 29 C 0.059913 30 C 0.034183 31 C 0.279570 APT charges: 1 1 S 0.386260 2 F -0.854040 3 F -0.401374 4 O -0.587468 5 H 0.263257 6 N -0.643085 7 N -0.311219 8 N -0.404009 9 N -0.159518 10 N -0.660068 11 C 0.315086 12 C 0.451928 13 C 0.585836 14 C 0.102861 15 C 0.453372 16 C -0.292725 17 C 0.815361 18 C 0.606767 19 C -0.818348 20 C 0.088836 21 C 0.446776 22 C 0.143030 23 C -0.637658 24 C 0.012449 25 C 0.221465 26 C -0.171718 27 C 0.106165 28 C -0.158656 29 C 0.019358 30 C -0.211889 31 C 0.585831 32 H 0.052735 33 H 0.107922 34 H 0.117605 35 H -0.068380 36 H 0.071624 37 H 0.150651 38 H 0.071564 39 H 0.035579 40 H 0.041818 41 H 0.100973 42 H 0.049120 43 H -0.024074 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 S 0.386260 2 F -0.854040 3 F -0.401374 4 O -0.324211 6 N -0.643085 7 N -0.311219 8 N -0.404009 9 N -0.159518 10 N -0.660068 11 C 0.367821 12 C 0.559850 13 C 0.610882 14 C 0.102861 15 C 0.453372 16 C -0.175120 17 C 0.815361 18 C 0.538387 19 C -0.818348 20 C 0.088836 21 C 0.518400 22 C 0.143030 23 C -0.487007 24 C 0.012449 25 C 0.221465 26 C -0.100154 27 C 0.141745 28 C -0.158656 29 C 0.061176 30 C -0.110915 31 C 0.585831 Electronic spatial extent (au): = 102079.1828 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0127 Y= -9.2326 Z= 6.1312 Tot= 11.0830 Quadrupole moment (field-independent basis, Debye-Ang): XX= -182.5668 YY= -313.6161 ZZ= -189.2116 XY= -13.0239 XZ= 35.9829 YZ= -37.4150 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 45.8980 YY= -85.1513 ZZ= 39.2532 XY= -13.0239 XZ= 35.9829 YZ= -37.4150 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -1150.6005 YYY= -5622.5775 ZZZ= -5333.6724 XYY= -578.9857 XXY= -1404.5639 XXZ= -1149.0060 XZZ= 41.6083 YZZ= -2363.8651 YYZ= -2041.0465 XYZ= 164.0648 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -7395.9990 YYYY= -80539.2834 ZZZZ= -114834.2277 XXXY= -8431.6429 XXXZ= -5570.7818 YYYX= -10777.9194 YYYZ= -37820.6728 ZZZX= -1446.1559 ZZZY= -53102.8843 XXYY= -12431.0872 XXZZ= -12382.3219 YYZZ= -36174.4153 XXYZ= -8996.9257 YYXZ= -1347.5421 ZZXY= -378.9435 N-N= 2.809450256894D+03 E-N=-9.726452817571D+03 KE= 1.743364250342D+03 Exact polarizability: 208.753 -51.170 505.123 -11.603-255.4391200.560 Approx polarizability: 401.282-628.2043548.221 860.818********7863.343 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 --- -2.7096 0.0006 0.0011 0.0014 3.8869 7.9730 Low frequencies --- 16.9635 25.2428 33.2516 Diagonal vibrational polarizability: 225.2439703 175.4683481 270.7573075 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 -- 16.9071 25.1743 33.2475 Red. masses -- 9.9322 4.5525 6.6507 Frc consts -- 0.0017 0.0017 0.0043 IR Inten -- 1.3371 0.4079 2.3540 Atom AN X Y Z X Y Z X Y Z 1 16 -0.11 0.01 -0.02 0.07 0.02 0.01 -0.05 -0.09 0.03 2 9 0.21 -0.05 -0.22 -0.01 0.07 -0.03 0.03 0.02 0.00 3 9 -0.16 0.02 0.00 0.03 0.01 -0.01 0.06 -0.09 0.05 4 8 -0.09 0.02 -0.01 -0.06 0.02 -0.01 0.00 -0.08 -0.01 5 1 -0.09 0.01 -0.05 -0.06 0.03 0.01 -0.00 -0.07 -0.01 6 7 0.11 0.01 0.14 -0.04 -0.10 0.03 -0.09 0.22 -0.14 7 7 0.02 0.02 0.10 -0.01 -0.08 -0.02 0.05 0.12 0.09 8 7 -0.02 0.03 0.11 -0.03 -0.05 0.01 0.00 0.03 -0.01 9 7 -0.14 0.00 -0.01 -0.01 0.02 0.00 -0.03 -0.07 -0.01 10 7 0.30 -0.03 0.10 -0.08 -0.05 0.00 0.08 0.17 -0.04 11 6 0.10 0.01 0.12 -0.01 -0.11 0.00 -0.01 0.23 0.01 12 6 0.03 0.03 0.12 -0.04 -0.07 0.04 -0.08 0.09 -0.15 13 6 -0.10 0.04 0.08 -0.03 -0.01 -0.00 0.02 -0.09 0.02 14 6 -0.12 0.02 -0.00 -0.03 0.02 -0.01 0.01 -0.09 0.01 15 6 -0.05 0.00 -0.06 -0.01 0.03 -0.01 0.02 -0.06 0.02 16 6 0.04 -0.02 -0.11 -0.02 0.04 -0.02 0.02 -0.03 0.01 17 6 0.11 -0.03 -0.16 0.00 0.06 -0.02 0.03 -0.01 0.02 18 6 0.10 -0.03 -0.17 0.04 0.05 -0.03 0.05 -0.00 0.04 19 6 0.00 -0.02 -0.11 0.05 0.04 -0.02 0.06 -0.03 0.05 20 6 -0.07 0.00 -0.06 0.02 0.03 -0.01 0.05 -0.06 0.04 21 6 -0.18 0.02 -0.02 -0.03 0.02 -0.01 0.01 -0.10 0.01 22 6 -0.15 0.01 -0.02 -0.00 0.02 -0.00 -0.02 -0.09 0.01 23 6 -0.07 0.00 -0.01 0.09 0.02 0.02 -0.06 -0.06 0.02 24 6 -0.09 0.00 -0.00 0.04 0.02 0.01 -0.05 -0.05 0.00 25 6 -0.03 -0.01 0.01 0.03 0.01 0.01 -0.04 -0.02 -0.01 26 6 0.05 -0.01 0.02 0.23 0.03 0.04 0.09 0.03 0.05 27 6 0.12 -0.01 0.04 0.21 0.01 0.04 0.12 0.07 0.04 28 6 0.13 -0.02 0.05 -0.02 -0.02 0.01 0.01 0.07 -0.03 29 6 0.04 -0.02 0.05 -0.23 -0.04 -0.03 -0.13 0.01 -0.08 30 6 -0.03 -0.01 0.03 -0.20 -0.02 -0.03 -0.15 -0.03 -0.07 31 6 0.22 -0.02 0.08 -0.05 -0.04 0.00 0.05 0.12 -0.03 32 1 0.15 0.01 0.13 0.00 -0.13 -0.01 0.01 0.33 0.07 33 1 0.01 0.03 0.13 -0.06 -0.05 0.06 -0.13 0.04 -0.25 34 1 0.06 -0.02 -0.11 -0.04 0.04 -0.01 0.00 -0.03 -0.01 35 1 0.16 -0.05 -0.23 0.06 0.07 -0.03 0.06 0.02 0.05 36 1 -0.21 0.01 -0.02 -0.05 0.02 -0.01 0.02 -0.10 0.01 37 1 -0.04 0.00 -0.01 0.13 0.03 0.02 -0.09 -0.05 0.04 38 1 0.05 -0.01 0.00 0.42 0.05 0.07 0.18 0.04 0.09 39 1 0.19 -0.02 0.04 0.37 0.03 0.07 0.22 0.11 0.08 40 1 0.04 -0.02 0.06 -0.41 -0.06 -0.05 -0.22 0.01 -0.13 41 1 -0.09 -0.01 0.02 -0.35 -0.04 -0.05 -0.25 -0.07 -0.11 42 1 -0.13 0.05 0.09 -0.01 -0.01 -0.02 0.04 -0.12 0.11 43 1 -0.13 0.06 0.12 -0.04 -0.01 0.02 0.01 -0.17 -0.04 4 5 6 A A A Frequencies -- 36.3038 44.1445 50.8123 Red. masses -- 8.4944 9.1035 7.2357 Frc consts -- 0.0066 0.0105 0.0110 IR Inten -- 0.8277 2.2241 0.7164 Atom AN X Y Z X Y Z X Y Z 1 16 -0.10 -0.01 -0.06 0.14 -0.10 0.02 -0.08 -0.02 -0.02 2 9 -0.24 0.02 0.16 0.01 0.18 -0.10 0.22 -0.01 -0.05 3 9 0.06 0.00 -0.05 -0.13 -0.02 0.15 -0.12 0.06 0.14 4 8 0.07 0.01 -0.03 -0.07 -0.04 -0.08 0.12 0.03 0.01 5 1 0.08 -0.01 -0.05 -0.07 -0.05 -0.04 0.12 0.01 -0.02 6 7 0.29 -0.05 0.10 0.16 -0.05 0.08 -0.05 -0.11 -0.02 7 7 0.07 -0.02 -0.00 -0.03 -0.03 0.03 -0.17 -0.04 -0.16 8 7 0.10 0.01 0.03 -0.02 -0.02 0.04 0.01 0.01 -0.07 9 7 -0.05 -0.00 -0.05 -0.05 -0.12 -0.02 0.06 -0.01 0.01 10 7 0.18 0.02 -0.00 -0.05 0.23 -0.14 0.09 0.05 -0.01 11 6 0.18 -0.05 0.04 0.08 -0.05 0.05 -0.20 -0.11 -0.12 12 6 0.23 -0.01 0.09 0.09 -0.03 0.07 0.08 -0.03 0.02 13 6 0.05 0.04 0.01 -0.08 -0.02 0.02 0.08 0.07 -0.06 14 6 0.05 0.01 -0.02 -0.08 -0.04 -0.03 0.10 0.03 0.02 15 6 0.02 0.00 -0.01 -0.06 0.01 -0.01 0.04 0.03 0.06 16 6 -0.05 0.01 0.04 -0.03 0.06 -0.07 0.12 0.01 0.01 17 6 -0.15 0.01 0.10 -0.03 0.13 -0.03 0.10 0.01 0.02 18 6 -0.17 0.01 0.11 -0.08 0.13 0.08 -0.03 0.01 0.10 19 6 -0.08 0.01 0.06 -0.11 0.08 0.14 -0.12 0.03 0.15 20 6 0.01 0.01 -0.00 -0.10 0.02 0.09 -0.07 0.04 0.12 21 6 0.02 0.00 -0.03 -0.11 -0.09 -0.02 0.13 0.00 0.04 22 6 -0.04 -0.00 -0.04 -0.02 -0.11 -0.02 0.06 -0.01 0.01 23 6 -0.13 -0.01 -0.07 0.18 -0.09 0.04 -0.14 -0.03 -0.03 24 6 -0.10 -0.01 -0.06 0.06 -0.10 0.00 -0.04 -0.02 -0.01 25 6 -0.08 -0.01 -0.06 0.05 -0.06 -0.01 -0.05 -0.01 -0.02 26 6 0.03 0.00 -0.04 -0.03 -0.02 0.02 0.01 0.00 0.00 27 6 0.08 0.01 -0.03 -0.05 0.05 -0.01 0.03 0.01 0.00 28 6 0.02 0.00 -0.03 0.01 0.06 -0.07 -0.01 0.01 -0.02 29 6 -0.10 -0.01 -0.06 0.09 0.02 -0.10 -0.08 -0.01 -0.04 30 6 -0.15 -0.02 -0.07 0.11 -0.04 -0.07 -0.10 -0.02 -0.04 31 6 0.11 0.01 -0.02 -0.02 0.14 -0.10 0.04 0.03 -0.01 32 1 0.19 -0.08 0.02 0.10 -0.06 0.05 -0.33 -0.17 -0.17 33 1 0.29 0.01 0.13 0.13 -0.03 0.09 0.22 0.00 0.10 34 1 -0.05 0.01 0.04 0.00 0.06 -0.14 0.23 0.01 -0.05 35 1 -0.25 0.02 0.18 -0.08 0.18 0.11 -0.06 0.00 0.11 36 1 0.04 0.00 -0.02 -0.20 -0.10 -0.00 0.19 -0.00 0.07 37 1 -0.18 -0.01 -0.08 0.29 -0.08 0.06 -0.24 -0.03 -0.05 38 1 0.08 0.01 -0.03 -0.08 -0.03 0.06 0.05 0.01 0.01 39 1 0.18 0.02 -0.01 -0.11 0.08 0.01 0.08 0.03 0.02 40 1 -0.15 -0.02 -0.07 0.14 0.04 -0.14 -0.11 -0.01 -0.05 41 1 -0.24 -0.03 -0.08 0.17 -0.08 -0.09 -0.14 -0.03 -0.05 42 1 0.02 0.05 -0.00 -0.10 -0.02 0.03 0.05 0.09 -0.13 43 1 0.04 0.06 0.04 -0.09 -0.01 0.04 0.14 0.12 -0.06 7 8 9 A A A Frequencies -- 61.0294 75.9105 87.7801 Red. masses -- 10.2078 5.7008 8.3312 Frc consts -- 0.0224 0.0194 0.0378 IR Inten -- 0.7447 0.8871 0.5863 Atom AN X Y Z X Y Z X Y Z 1 16 0.28 0.02 0.05 0.03 0.03 -0.01 -0.04 -0.03 -0.10 2 9 -0.02 0.01 0.04 0.05 -0.02 -0.02 -0.04 -0.09 0.11 3 9 0.07 0.01 -0.02 -0.10 0.03 0.05 -0.02 0.11 -0.05 4 8 0.05 0.02 0.02 0.01 0.01 0.01 0.07 0.10 0.04 5 1 0.06 0.00 0.07 0.00 0.02 -0.02 0.08 0.07 -0.01 6 7 -0.13 -0.04 0.01 -0.12 -0.04 -0.05 -0.22 -0.05 0.13 7 7 -0.04 -0.01 -0.02 0.33 -0.05 0.04 0.10 0.02 0.06 8 7 -0.00 0.01 0.01 0.01 -0.05 -0.02 0.03 0.07 0.11 9 7 -0.19 -0.02 -0.04 0.02 0.03 -0.01 0.02 -0.08 0.03 10 7 0.38 0.05 0.07 0.05 -0.04 0.02 -0.05 0.24 -0.18 11 6 -0.12 -0.04 -0.02 0.24 -0.04 0.02 -0.05 -0.06 0.08 12 6 -0.06 -0.01 0.03 -0.25 -0.04 -0.07 -0.17 0.04 0.15 13 6 0.02 0.04 0.01 0.02 -0.02 -0.02 0.02 0.16 0.08 14 6 0.03 0.03 0.02 0.03 0.01 -0.01 0.02 0.11 0.05 15 6 0.02 0.02 0.01 0.02 0.00 -0.01 0.02 0.08 0.02 16 6 -0.00 0.01 0.03 0.07 -0.01 -0.03 0.00 0.03 0.07 17 6 0.02 0.01 0.02 -0.01 -0.01 0.01 0.00 -0.03 0.03 18 6 0.07 0.01 -0.02 -0.15 -0.00 0.09 0.05 -0.04 -0.07 19 6 0.09 0.01 -0.04 -0.18 0.01 0.10 0.06 0.01 -0.11 20 6 0.06 0.01 -0.02 -0.08 0.01 0.04 0.03 0.07 -0.05 21 6 -0.03 0.02 0.00 0.04 0.02 -0.01 -0.01 0.06 0.05 22 6 -0.01 0.00 -0.00 0.03 0.03 -0.01 -0.01 -0.02 -0.00 23 6 0.14 -0.00 0.02 -0.00 0.03 -0.01 -0.02 -0.11 -0.08 24 6 -0.12 -0.02 -0.03 -0.00 0.03 -0.02 0.02 -0.13 -0.01 25 6 -0.22 -0.04 -0.05 -0.02 0.02 -0.02 0.04 -0.14 -0.01 26 6 -0.26 -0.04 -0.05 -0.03 0.01 -0.03 0.05 -0.10 0.02 27 6 -0.20 -0.03 -0.04 -0.02 0.00 -0.02 0.05 -0.05 0.01 28 6 -0.09 -0.02 -0.02 -0.02 -0.00 -0.01 0.04 -0.04 -0.05 29 6 -0.12 -0.02 -0.03 -0.03 0.01 -0.00 0.05 -0.08 -0.08 30 6 -0.20 -0.03 -0.04 -0.03 0.02 -0.01 0.05 -0.13 -0.06 31 6 0.14 0.01 0.02 0.02 -0.02 0.01 0.00 0.07 -0.10 32 1 -0.16 -0.06 -0.04 0.44 -0.04 0.06 -0.03 -0.12 0.05 33 1 -0.05 0.01 0.05 -0.54 -0.04 -0.12 -0.28 0.08 0.20 34 1 -0.04 0.02 0.06 0.15 -0.01 -0.08 -0.02 0.03 0.13 35 1 0.08 0.00 -0.03 -0.22 -0.01 0.14 0.07 -0.08 -0.11 36 1 -0.15 0.02 -0.02 0.04 0.02 -0.01 -0.01 0.06 0.10 37 1 0.27 -0.00 0.03 -0.01 0.03 -0.02 -0.04 -0.14 -0.12 38 1 -0.33 -0.05 -0.06 -0.02 0.01 -0.04 0.05 -0.11 0.05 39 1 -0.19 -0.03 -0.04 -0.02 -0.01 -0.03 0.05 -0.02 0.03 40 1 -0.06 -0.02 -0.02 -0.03 0.01 0.01 0.05 -0.08 -0.12 41 1 -0.19 -0.03 -0.04 -0.04 0.03 -0.00 0.06 -0.17 -0.09 42 1 0.02 0.04 -0.02 0.04 -0.01 -0.06 -0.02 0.18 0.02 43 1 0.03 0.05 0.01 0.02 0.00 0.00 0.03 0.22 0.14 10 11 12 A A A Frequencies -- 104.9579 129.2617 139.2252 Red. masses -- 6.8721 7.8195 9.7316 Frc consts -- 0.0446 0.0770 0.1111 IR Inten -- 3.1448 1.9009 2.2642 Atom AN X Y Z X Y Z X Y Z 1 16 -0.01 -0.02 0.03 -0.01 0.07 -0.05 -0.04 -0.05 -0.01 2 9 -0.04 -0.02 0.02 0.10 -0.03 -0.08 -0.15 0.04 0.03 3 9 -0.11 0.06 0.04 0.14 0.01 -0.17 -0.19 -0.01 0.13 4 8 -0.06 0.03 0.01 -0.19 0.02 0.04 -0.01 -0.03 -0.03 5 1 -0.06 0.04 0.10 -0.21 0.13 -0.01 -0.01 -0.03 -0.07 6 7 0.19 -0.02 -0.08 0.03 0.05 0.00 -0.10 0.02 0.09 7 7 0.04 -0.00 -0.13 -0.08 -0.02 0.12 0.01 0.01 0.12 8 7 -0.12 0.02 -0.14 0.01 -0.08 0.07 0.09 0.01 0.13 9 7 0.16 -0.02 0.10 0.21 0.05 0.08 0.32 0.00 0.02 10 7 0.09 0.14 0.02 0.14 0.21 -0.04 0.20 -0.25 0.07 11 6 0.22 -0.02 -0.09 -0.06 0.06 0.08 -0.10 0.02 0.10 12 6 -0.01 0.01 -0.11 0.07 -0.04 -0.00 0.01 0.01 0.11 13 6 -0.07 0.04 -0.13 -0.02 -0.14 0.07 -0.00 -0.01 0.09 14 6 -0.05 0.03 0.02 -0.05 0.01 0.00 -0.02 -0.03 -0.02 15 6 -0.10 0.05 0.05 0.02 0.01 -0.03 0.01 -0.03 -0.04 16 6 -0.11 0.03 0.07 0.04 0.00 -0.05 -0.00 -0.01 -0.05 17 6 -0.01 -0.00 -0.01 -0.02 -0.01 -0.02 -0.01 0.01 -0.03 18 6 0.14 -0.01 -0.13 -0.18 0.00 0.06 0.10 -0.00 -0.09 19 6 0.11 0.00 -0.13 -0.16 0.01 0.04 0.08 -0.01 -0.06 20 6 -0.03 0.04 -0.01 -0.00 0.01 -0.05 -0.03 -0.02 -0.01 21 6 0.09 0.01 0.07 0.04 0.08 0.01 0.05 -0.04 -0.01 22 6 0.12 -0.01 0.08 0.11 0.09 0.04 0.17 -0.04 0.00 23 6 -0.04 -0.05 0.03 0.05 0.01 -0.04 0.01 -0.00 -0.00 24 6 0.05 -0.04 0.07 0.14 0.00 0.03 0.19 0.02 0.00 25 6 -0.02 -0.06 0.06 0.05 -0.05 0.03 0.09 0.07 -0.05 26 6 -0.05 -0.05 0.07 -0.02 -0.08 0.01 -0.01 0.08 -0.06 27 6 -0.07 -0.03 0.06 -0.11 -0.10 -0.00 -0.13 0.09 -0.10 28 6 -0.08 -0.03 0.04 -0.12 -0.10 0.00 -0.15 0.09 -0.14 29 6 -0.09 -0.05 0.03 -0.12 -0.09 0.01 -0.12 0.08 -0.14 30 6 -0.06 -0.06 0.04 -0.03 -0.07 0.03 0.00 0.06 -0.11 31 6 -0.01 0.03 0.04 -0.02 -0.01 -0.01 -0.03 -0.00 -0.07 32 1 0.36 -0.03 -0.07 -0.12 0.12 0.10 -0.17 0.02 0.09 33 1 -0.09 0.01 -0.11 0.15 -0.08 -0.05 0.04 0.01 0.11 34 1 -0.18 0.03 0.13 0.10 0.00 -0.08 -0.04 -0.01 -0.04 35 1 0.27 -0.02 -0.24 -0.27 -0.01 0.12 0.18 0.01 -0.14 36 1 0.15 0.01 0.10 0.13 0.08 -0.00 0.09 -0.05 0.01 37 1 -0.13 -0.06 0.00 -0.01 -0.01 -0.08 -0.12 0.00 -0.01 38 1 -0.03 -0.05 0.08 0.01 -0.07 0.00 0.03 0.08 -0.03 39 1 -0.07 -0.02 0.07 -0.13 -0.11 -0.01 -0.17 0.11 -0.09 40 1 -0.10 -0.05 0.01 -0.15 -0.10 0.01 -0.16 0.08 -0.18 41 1 -0.05 -0.07 0.03 -0.01 -0.06 0.04 0.04 0.04 -0.12 42 1 -0.07 0.05 -0.18 0.08 -0.18 0.15 -0.04 0.00 0.12 43 1 -0.00 0.07 -0.15 -0.12 -0.25 0.04 -0.05 0.00 0.13 13 14 15 A A A Frequencies -- 157.6776 162.6452 179.1964 Red. masses -- 7.8917 9.3136 8.8727 Frc consts -- 0.1156 0.1452 0.1679 IR Inten -- 5.9353 10.3764 2.5556 Atom AN X Y Z X Y Z X Y Z 1 16 -0.05 -0.09 0.08 -0.00 0.10 -0.01 0.06 -0.10 0.09 2 9 -0.01 0.11 -0.17 -0.20 0.11 0.00 -0.10 -0.04 0.05 3 9 0.14 -0.09 -0.17 -0.19 -0.11 0.18 -0.12 0.26 -0.10 4 8 0.20 -0.03 -0.11 0.11 -0.07 -0.03 -0.08 0.02 -0.15 5 1 0.23 -0.17 -0.11 0.12 -0.11 -0.10 -0.09 0.11 -0.04 6 7 -0.09 -0.05 0.08 -0.07 0.00 -0.02 -0.04 0.02 -0.07 7 7 0.08 0.06 -0.10 0.05 -0.01 0.02 0.03 -0.05 0.07 8 7 0.05 0.14 -0.01 0.12 -0.02 0.02 0.14 -0.10 0.03 9 7 0.10 -0.05 0.04 -0.00 0.12 -0.03 0.01 -0.08 0.01 10 7 0.04 0.04 0.11 -0.02 0.33 -0.08 -0.11 0.00 0.08 11 6 0.00 -0.06 -0.04 -0.06 0.00 -0.01 -0.08 0.03 0.01 12 6 -0.05 0.09 0.09 0.05 -0.01 -0.00 0.10 -0.07 -0.05 13 6 0.00 0.20 -0.03 0.06 -0.02 0.01 0.08 -0.13 0.02 14 6 0.02 -0.01 -0.05 0.05 -0.06 -0.05 0.04 0.00 -0.06 15 6 -0.02 -0.04 -0.09 0.07 -0.10 -0.10 0.14 0.11 -0.11 16 6 -0.04 -0.00 -0.11 0.07 -0.06 -0.14 0.17 0.09 -0.12 17 6 -0.06 0.04 -0.09 0.01 0.01 -0.07 0.01 0.03 -0.07 18 6 -0.11 0.05 -0.00 0.09 0.00 -0.05 -0.08 0.03 -0.10 19 6 -0.06 0.00 -0.01 0.08 -0.03 -0.01 -0.07 0.05 -0.13 20 6 0.01 -0.04 -0.09 -0.01 -0.09 0.00 0.02 0.13 -0.12 21 6 -0.04 -0.10 -0.02 -0.01 0.00 -0.08 0.08 -0.07 0.00 22 6 0.04 -0.09 0.02 0.00 0.09 -0.03 0.07 -0.08 0.02 23 6 -0.02 -0.04 0.09 -0.01 0.11 -0.03 -0.10 -0.06 0.05 24 6 0.06 -0.02 0.07 -0.00 0.11 -0.02 -0.10 -0.05 0.02 25 6 0.03 0.00 0.07 -0.00 0.03 0.01 -0.10 -0.02 0.04 26 6 -0.01 0.02 0.09 0.02 -0.05 -0.04 -0.05 0.01 0.07 27 6 -0.07 0.01 0.08 0.01 -0.17 0.01 0.05 0.04 0.09 28 6 -0.08 0.01 0.08 -0.01 -0.19 0.11 0.08 0.05 0.10 29 6 -0.06 -0.00 0.07 -0.02 -0.12 0.17 0.04 0.02 0.07 30 6 -0.01 -0.00 0.08 -0.02 0.01 0.13 -0.06 -0.01 0.05 31 6 -0.04 0.03 0.09 -0.01 -0.08 0.07 0.02 0.04 0.10 32 1 0.01 -0.16 -0.09 -0.14 0.01 -0.02 -0.19 0.09 0.02 33 1 -0.12 0.15 0.18 0.08 -0.02 -0.01 0.18 -0.11 -0.11 34 1 -0.04 -0.01 -0.15 0.05 -0.07 -0.17 0.23 0.09 -0.12 35 1 -0.16 0.08 0.05 0.11 0.04 -0.04 -0.15 0.00 -0.07 36 1 -0.08 -0.10 -0.01 -0.03 0.01 -0.15 0.08 -0.07 0.03 37 1 -0.07 -0.02 0.10 -0.02 0.11 -0.03 -0.16 -0.05 0.06 38 1 0.01 0.01 0.11 0.04 -0.03 -0.12 -0.09 0.00 0.09 39 1 -0.08 0.01 0.07 0.03 -0.25 -0.06 0.08 0.05 0.10 40 1 -0.08 -0.00 0.05 -0.04 -0.14 0.27 0.07 0.03 0.05 41 1 0.01 0.01 0.09 -0.04 0.09 0.19 -0.09 -0.01 0.05 42 1 -0.13 0.24 -0.09 0.03 -0.01 0.01 0.15 -0.15 0.07 43 1 0.08 0.30 0.02 0.05 -0.00 0.04 -0.01 -0.19 0.03 16 17 18 A A A Frequencies -- 192.3251 226.2941 252.8032 Red. masses -- 7.6126 7.4640 6.9306 Frc consts -- 0.1659 0.2252 0.2610 IR Inten -- 2.1267 13.9302 1.3878 Atom AN X Y Z X Y Z X Y Z 1 16 -0.15 -0.04 -0.01 0.00 -0.10 0.14 0.00 -0.05 0.10 2 9 0.00 -0.08 0.12 0.12 -0.07 0.02 -0.09 -0.02 0.10 3 9 -0.02 0.13 0.02 0.03 0.11 -0.04 0.05 -0.01 0.03 4 8 0.02 0.01 -0.06 -0.01 -0.05 -0.14 -0.11 0.01 0.10 5 1 0.02 0.03 -0.09 -0.00 -0.08 0.06 -0.12 0.08 -0.01 6 7 0.01 -0.01 -0.06 -0.02 0.00 0.04 0.07 -0.01 0.08 7 7 0.01 -0.02 -0.05 0.01 0.00 0.04 -0.12 0.06 -0.08 8 7 0.01 -0.02 -0.05 0.01 0.01 0.04 -0.22 0.10 -0.05 9 7 -0.18 -0.03 -0.05 0.05 0.03 -0.10 0.06 0.00 0.01 10 7 0.16 0.04 0.06 0.03 0.11 -0.14 0.00 0.00 -0.09 11 6 0.01 -0.01 -0.05 -0.01 0.00 0.04 0.06 -0.02 -0.01 12 6 0.02 -0.02 -0.06 -0.01 0.00 0.04 -0.12 0.07 0.05 13 6 0.04 -0.02 -0.03 -0.03 -0.00 0.01 -0.08 0.05 -0.00 14 6 0.04 0.00 -0.01 -0.02 -0.05 -0.03 -0.05 0.01 0.03 15 6 0.09 0.06 -0.00 -0.08 0.07 0.09 0.15 -0.01 -0.09 16 6 0.12 0.04 0.01 -0.16 0.07 0.15 0.33 -0.03 -0.18 17 6 0.05 -0.01 0.03 -0.04 0.02 0.07 0.12 -0.02 -0.05 18 6 0.01 -0.01 0.01 0.01 0.01 -0.01 -0.03 -0.01 0.06 19 6 0.01 0.02 -0.01 -0.00 0.03 -0.01 0.02 -0.01 0.02 20 6 0.05 0.07 0.01 -0.03 0.07 0.04 0.11 -0.01 -0.04 21 6 -0.11 -0.04 -0.04 0.02 -0.12 -0.03 -0.07 -0.00 0.02 22 6 -0.25 -0.05 -0.07 0.04 -0.10 -0.03 0.04 -0.04 0.02 23 6 0.27 0.02 0.08 -0.07 0.08 0.10 -0.06 0.01 0.07 24 6 0.15 0.01 0.04 -0.01 0.13 -0.05 -0.00 0.03 0.01 25 6 0.18 0.03 0.05 0.01 0.16 -0.09 -0.02 0.05 -0.03 26 6 0.09 0.02 0.04 0.05 0.04 -0.19 -0.00 0.00 -0.08 27 6 -0.12 -0.01 0.00 0.03 -0.13 -0.15 0.02 -0.05 -0.07 28 6 -0.20 -0.02 -0.01 0.01 -0.16 -0.04 0.04 -0.05 -0.05 29 6 -0.10 -0.01 0.01 -0.01 -0.03 0.07 0.01 -0.00 -0.01 30 6 0.10 0.01 0.05 -0.00 0.14 0.01 -0.02 0.04 -0.03 31 6 -0.11 -0.01 0.01 0.01 -0.15 -0.05 0.03 -0.06 -0.06 32 1 -0.00 0.00 -0.05 -0.01 -0.00 0.04 0.19 -0.08 -0.02 33 1 0.03 -0.03 -0.07 -0.02 0.01 0.05 -0.19 0.11 0.11 34 1 0.15 0.04 0.02 -0.19 0.07 0.19 0.42 -0.03 -0.22 35 1 -0.06 -0.02 0.05 0.09 -0.00 -0.07 -0.19 -0.00 0.17 36 1 -0.11 -0.04 -0.02 0.03 -0.12 -0.01 -0.14 -0.01 0.05 37 1 0.52 0.04 0.15 -0.14 0.14 0.16 -0.13 0.03 0.09 38 1 0.13 0.02 0.06 0.09 0.07 -0.31 0.01 0.01 -0.13 39 1 -0.20 -0.03 -0.02 0.06 -0.22 -0.22 0.03 -0.06 -0.08 40 1 -0.15 -0.02 -0.00 -0.03 -0.06 0.21 0.00 -0.01 0.05 41 1 0.16 0.03 0.07 -0.02 0.23 0.08 -0.03 0.06 -0.02 42 1 0.06 -0.02 -0.04 -0.08 0.01 0.03 -0.12 0.06 0.01 43 1 0.06 -0.03 -0.04 -0.04 0.02 0.04 0.01 0.05 -0.08 19 20 21 A A A Frequencies -- 276.8667 284.0589 292.6034 Red. masses -- 9.9261 5.8811 6.7096 Frc consts -- 0.4483 0.2796 0.3385 IR Inten -- 0.7965 3.9262 2.6008 Atom AN X Y Z X Y Z X Y Z 1 16 -0.02 -0.01 0.17 -0.13 -0.04 0.04 -0.06 0.05 -0.02 2 9 -0.09 0.18 -0.15 -0.01 0.02 -0.04 -0.00 0.04 0.00 3 9 -0.08 0.07 -0.12 -0.01 -0.04 -0.00 -0.01 0.13 -0.06 4 8 0.15 0.04 0.37 -0.12 0.04 0.10 0.32 -0.10 -0.05 5 1 0.16 -0.02 0.29 -0.15 0.17 -0.00 0.37 -0.36 -0.10 6 7 0.02 0.02 -0.08 -0.04 -0.01 -0.01 0.08 0.03 -0.01 7 7 0.00 -0.06 0.05 0.09 0.03 -0.06 -0.15 -0.07 0.12 8 7 0.03 -0.11 0.00 0.13 0.05 -0.01 -0.21 -0.13 0.02 9 7 -0.15 -0.00 0.05 0.02 -0.00 0.01 0.10 0.04 0.04 10 7 0.11 -0.05 -0.14 -0.11 -0.02 -0.07 -0.08 -0.02 -0.03 11 6 -0.01 0.03 0.00 -0.02 -0.02 -0.05 0.03 0.04 0.09 12 6 0.05 -0.07 -0.09 0.06 0.04 0.02 -0.10 -0.09 -0.05 13 6 0.09 -0.01 0.01 0.04 0.01 -0.01 -0.03 -0.01 0.03 14 6 0.08 0.07 0.12 0.02 0.03 0.02 0.01 -0.05 0.02 15 6 -0.01 -0.03 -0.00 -0.01 -0.01 -0.00 0.02 -0.00 0.02 16 6 -0.03 -0.02 -0.04 -0.03 -0.01 -0.00 0.01 0.02 0.01 17 6 -0.03 0.01 -0.06 -0.02 -0.01 -0.01 0.01 0.02 0.00 18 6 -0.02 0.01 -0.07 -0.00 -0.01 -0.01 0.00 0.02 -0.01 19 6 -0.05 -0.01 -0.06 -0.01 -0.00 -0.01 0.00 -0.00 -0.00 20 6 -0.04 -0.02 -0.06 -0.02 -0.01 -0.01 0.01 0.02 0.01 21 6 0.07 0.08 0.12 0.10 0.02 0.05 -0.10 -0.04 -0.03 22 6 -0.06 0.01 0.08 -0.04 -0.02 0.00 0.00 0.03 0.02 23 6 -0.09 -0.00 0.12 0.30 0.03 0.12 0.13 0.03 0.02 24 6 -0.08 0.00 0.05 0.12 0.02 0.04 0.10 0.02 0.03 25 6 0.06 -0.00 0.02 -0.09 0.01 -0.02 -0.05 -0.02 -0.00 26 6 0.12 -0.04 -0.02 -0.16 -0.02 -0.06 -0.12 -0.03 -0.02 27 6 0.01 -0.05 -0.06 0.01 -0.02 -0.03 -0.01 -0.00 -0.00 28 6 -0.08 -0.06 -0.15 0.19 -0.00 0.01 0.13 0.02 0.01 29 6 0.02 -0.01 -0.09 0.00 -0.00 -0.01 -0.00 -0.00 -0.02 30 6 0.12 0.00 -0.05 -0.17 -0.00 -0.05 -0.12 -0.03 -0.03 31 6 -0.06 -0.06 -0.17 0.17 -0.01 -0.00 0.12 0.02 0.00 32 1 -0.04 0.10 0.03 -0.08 -0.06 -0.08 0.12 0.13 0.16 33 1 0.09 -0.12 -0.16 0.09 0.06 0.06 -0.14 -0.14 -0.15 34 1 -0.06 -0.02 -0.01 -0.03 -0.01 -0.00 0.01 0.02 0.00 35 1 -0.02 -0.01 -0.08 0.01 -0.01 -0.03 -0.00 0.01 -0.00 36 1 0.05 0.08 0.17 0.25 0.02 0.13 -0.15 -0.03 -0.12 37 1 -0.09 0.02 0.15 0.50 0.05 0.18 0.17 0.02 0.02 38 1 0.18 -0.02 -0.04 -0.28 -0.03 -0.10 -0.20 -0.04 -0.03 39 1 -0.01 -0.02 -0.03 0.00 -0.03 -0.03 -0.02 0.01 0.01 40 1 0.01 -0.02 -0.05 0.00 -0.01 0.02 -0.01 -0.00 -0.02 41 1 0.18 -0.04 -0.08 -0.25 -0.01 -0.06 -0.18 -0.05 -0.06 42 1 0.15 -0.01 -0.10 0.03 0.00 0.04 -0.03 0.02 -0.14 43 1 0.08 0.01 0.04 0.03 -0.01 -0.02 0.01 0.07 0.06 22 23 24 A A A Frequencies -- 316.2993 342.0160 356.0926 Red. masses -- 10.0138 7.8094 4.6482 Frc consts -- 0.5903 0.5382 0.3473 IR Inten -- 2.7697 12.5611 14.1192 Atom AN X Y Z X Y Z X Y Z 1 16 0.03 -0.20 -0.18 0.01 0.05 -0.07 -0.02 0.02 0.01 2 9 -0.02 0.07 -0.05 -0.04 0.15 -0.07 -0.03 -0.01 -0.02 3 9 -0.02 -0.00 -0.03 -0.05 0.30 -0.12 0.00 -0.11 0.01 4 8 0.04 0.07 0.30 -0.10 -0.25 0.06 0.02 0.07 -0.21 5 1 0.04 0.11 0.01 -0.11 -0.17 0.07 0.02 0.10 -0.14 6 7 0.05 0.02 0.02 -0.02 -0.02 0.10 0.04 0.01 0.07 7 7 -0.09 -0.02 0.07 0.00 0.09 -0.08 -0.10 0.00 0.06 8 7 -0.12 -0.05 0.02 -0.02 0.15 -0.02 -0.13 -0.00 0.02 9 7 0.02 -0.13 -0.18 -0.06 0.03 -0.02 -0.12 0.00 -0.01 10 7 -0.04 0.12 0.16 0.01 0.00 0.03 0.03 -0.00 -0.01 11 6 0.02 0.03 0.07 0.02 -0.04 -0.02 0.03 0.01 0.08 12 6 -0.06 -0.04 -0.01 -0.05 0.11 0.11 -0.10 -0.00 0.05 13 6 0.02 0.02 0.02 -0.03 -0.10 0.01 0.04 -0.02 0.02 14 6 0.05 0.09 0.05 0.02 -0.25 0.03 0.08 0.03 0.01 15 6 -0.00 -0.00 0.00 0.04 -0.08 0.07 -0.01 0.02 -0.00 16 6 -0.01 -0.03 0.01 0.01 -0.06 0.04 0.02 -0.00 -0.03 17 6 -0.00 -0.01 0.00 0.02 -0.04 0.02 -0.00 -0.01 -0.03 18 6 0.01 -0.01 -0.01 0.05 -0.06 0.03 -0.00 -0.00 -0.05 19 6 -0.01 0.01 -0.02 0.01 -0.12 0.05 -0.04 0.01 -0.02 20 6 -0.02 -0.00 -0.02 0.04 -0.05 0.06 -0.05 -0.00 -0.02 21 6 0.10 0.06 0.01 0.18 -0.10 -0.01 0.33 -0.01 0.10 22 6 0.05 -0.14 -0.15 -0.01 0.02 0.00 -0.01 0.01 0.02 23 6 0.07 -0.06 -0.13 0.04 0.02 -0.05 0.08 0.01 0.03 24 6 0.03 -0.03 -0.12 -0.03 0.00 -0.03 -0.06 0.00 0.00 25 6 0.00 0.14 -0.11 -0.00 -0.02 -0.00 -0.02 -0.00 0.01 26 6 0.00 0.16 -0.10 0.02 -0.00 0.02 0.03 -0.00 0.01 27 6 0.01 0.04 -0.03 0.01 0.01 0.01 0.02 -0.00 0.00 28 6 -0.04 -0.00 0.15 -0.03 0.01 0.01 -0.03 -0.01 -0.02 29 6 -0.04 0.02 0.16 0.01 -0.00 -0.00 0.02 0.00 -0.00 30 6 -0.03 0.14 0.08 0.02 -0.02 0.01 0.03 0.00 0.00 31 6 -0.04 -0.03 0.20 -0.03 0.02 0.01 -0.04 -0.01 -0.03 32 1 0.07 0.07 0.10 0.06 -0.14 -0.06 0.10 0.02 0.09 33 1 -0.08 -0.06 -0.05 -0.09 0.18 0.21 -0.15 0.01 0.04 34 1 -0.01 -0.03 0.02 0.00 -0.06 0.05 0.04 0.00 -0.06 35 1 0.01 -0.04 -0.03 0.06 -0.05 0.03 0.02 -0.01 -0.07 36 1 0.14 0.04 0.18 0.44 -0.08 -0.12 0.70 0.00 0.18 37 1 0.12 -0.05 -0.09 0.10 0.01 -0.05 0.22 0.02 0.06 38 1 0.01 0.17 -0.14 0.02 -0.01 0.03 0.05 -0.00 0.01 39 1 0.05 -0.09 -0.14 0.01 0.02 0.02 0.04 0.01 0.01 40 1 -0.04 0.02 0.19 0.02 0.00 -0.02 0.03 0.01 0.00 41 1 -0.06 0.28 0.19 0.04 -0.02 0.01 0.06 -0.00 0.00 42 1 0.09 0.01 -0.06 -0.18 -0.09 0.20 0.13 -0.05 0.05 43 1 0.01 0.02 0.02 0.10 -0.13 -0.11 0.01 -0.10 -0.04 25 26 27 A A A Frequencies -- 376.5635 398.3654 404.3657 Red. masses -- 8.1380 4.0531 2.9566 Frc consts -- 0.6799 0.3790 0.2848 IR Inten -- 1.7499 17.3010 0.0153 Atom AN X Y Z X Y Z X Y Z 1 16 -0.00 0.01 0.00 -0.00 0.01 -0.00 -0.00 0.00 0.00 2 9 0.10 -0.03 -0.16 0.07 -0.12 0.09 0.00 -0.01 0.00 3 9 -0.10 0.05 0.18 -0.05 -0.08 -0.00 0.00 0.00 0.00 4 8 -0.00 0.01 0.00 0.09 -0.09 0.15 -0.00 -0.01 0.01 5 1 -0.01 0.03 0.04 0.10 -0.15 -0.14 -0.00 -0.01 0.00 6 7 0.02 0.00 0.01 0.00 -0.02 0.05 -0.00 0.00 -0.00 7 7 -0.04 0.00 0.00 -0.01 0.05 -0.06 0.00 -0.00 0.00 8 7 -0.04 0.00 -0.00 -0.03 0.08 -0.02 0.00 -0.00 0.00 9 7 -0.01 0.00 -0.00 -0.00 0.01 -0.01 -0.00 -0.00 0.00 10 7 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 11 6 0.00 0.00 0.01 0.02 -0.03 -0.02 -0.00 0.00 0.00 12 6 -0.02 0.00 0.01 -0.03 0.06 0.05 0.00 -0.00 -0.00 13 6 0.01 0.00 0.01 0.05 -0.16 0.04 -0.01 0.01 -0.00 14 6 0.02 0.00 0.00 0.02 -0.05 0.00 -0.00 -0.01 -0.00 15 6 0.11 0.02 -0.09 0.02 0.00 -0.04 -0.00 -0.00 -0.00 16 6 -0.10 0.02 0.04 -0.06 0.13 -0.03 0.00 0.00 -0.00 17 6 -0.25 -0.02 0.09 -0.05 0.15 -0.03 0.00 0.00 -0.00 18 6 -0.30 -0.02 0.19 -0.04 0.16 -0.10 -0.00 0.01 -0.00 19 6 0.32 -0.07 -0.20 -0.04 0.10 -0.04 0.00 0.00 0.00 20 6 0.31 -0.01 -0.16 -0.02 0.01 -0.08 0.00 -0.00 -0.00 21 6 0.04 0.00 0.00 0.01 -0.02 -0.02 0.00 -0.00 0.00 22 6 0.00 0.00 -0.00 0.00 0.00 -0.01 0.01 0.00 0.00 23 6 0.01 0.01 0.01 0.00 0.01 -0.01 -0.00 -0.00 -0.00 24 6 -0.01 0.00 -0.00 -0.00 0.01 -0.01 -0.01 -0.00 -0.00 25 6 -0.00 -0.01 0.00 -0.00 -0.01 0.00 0.01 0.00 0.00 26 6 0.00 -0.01 0.01 -0.00 -0.01 0.01 -0.20 -0.03 -0.04 27 6 0.00 0.00 0.00 0.00 0.00 0.01 0.20 0.03 0.04 28 6 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 29 6 0.00 -0.00 -0.00 0.00 -0.01 -0.01 -0.20 -0.03 -0.04 30 6 0.01 -0.01 0.00 0.01 -0.02 0.00 0.21 0.03 0.04 31 6 -0.01 0.00 -0.00 -0.00 0.01 -0.00 -0.00 -0.00 -0.00 32 1 0.02 0.00 0.02 0.05 -0.09 -0.04 -0.01 0.00 0.00 33 1 -0.03 0.00 0.01 -0.06 0.11 0.12 0.01 -0.01 -0.01 34 1 -0.10 0.01 0.09 -0.16 0.13 -0.11 0.00 0.00 -0.01 35 1 -0.49 0.06 0.37 0.00 0.19 -0.12 -0.00 0.01 0.00 36 1 0.08 -0.00 0.02 0.01 -0.02 -0.04 0.01 -0.00 -0.00 37 1 0.03 0.01 0.01 0.00 0.01 -0.00 0.03 -0.00 0.00 38 1 0.00 -0.01 0.01 -0.00 -0.01 0.02 -0.46 -0.06 -0.09 39 1 0.01 0.01 0.01 0.00 0.01 0.01 0.42 0.05 0.08 40 1 0.01 -0.00 -0.01 0.00 -0.00 -0.02 -0.45 -0.06 -0.09 41 1 0.01 -0.01 -0.00 0.01 -0.02 -0.00 0.43 0.06 0.08 42 1 0.01 0.01 -0.00 0.26 -0.28 0.37 -0.03 0.02 -0.03 43 1 0.03 0.01 -0.01 -0.08 -0.49 -0.17 0.01 0.04 0.01 28 29 30 A A A Frequencies -- 409.2490 448.7735 450.0446 Red. masses -- 2.6009 6.6608 7.8079 Frc consts -- 0.2567 0.7904 0.9317 IR Inten -- 1.5239 78.7894 127.7273 Atom AN X Y Z X Y Z X Y Z 1 16 -0.00 0.01 -0.01 -0.02 0.06 -0.08 0.01 -0.04 0.04 2 9 0.02 -0.08 0.06 -0.09 -0.11 -0.09 -0.15 -0.19 -0.17 3 9 0.01 -0.01 0.00 0.10 0.07 0.08 0.18 0.10 0.19 4 8 -0.03 -0.10 0.08 0.07 -0.01 -0.02 0.03 0.02 0.07 5 1 -0.03 -0.10 -0.01 0.09 -0.14 -0.13 0.03 -0.03 0.48 6 7 -0.01 0.02 -0.02 -0.02 -0.01 -0.02 0.00 0.00 0.02 7 7 0.02 -0.03 0.05 0.05 0.00 -0.03 -0.02 0.00 0.02 8 7 0.03 -0.05 0.02 0.03 0.01 -0.01 -0.01 0.00 0.00 9 7 -0.03 0.01 -0.01 0.02 -0.11 0.17 -0.02 0.06 -0.12 10 7 0.01 0.00 0.01 0.06 0.03 -0.05 -0.05 -0.01 0.04 11 6 -0.02 0.02 0.02 -0.01 -0.01 -0.04 0.00 0.00 0.02 12 6 0.03 -0.04 -0.02 0.04 0.01 -0.01 -0.02 0.00 0.02 13 6 -0.10 0.14 -0.05 -0.02 -0.05 0.02 0.00 -0.01 -0.01 14 6 -0.04 -0.08 -0.01 -0.06 0.00 0.06 0.02 0.02 -0.03 15 6 -0.02 -0.02 -0.00 -0.06 0.04 0.04 -0.01 0.09 -0.04 16 6 0.02 0.06 -0.07 0.02 0.08 -0.08 -0.07 0.12 -0.08 17 6 -0.01 0.08 -0.04 -0.06 -0.01 -0.13 -0.09 -0.06 -0.22 18 6 -0.03 0.09 -0.02 -0.03 0.00 -0.03 0.04 -0.02 -0.08 19 6 0.02 0.02 -0.00 0.03 -0.10 0.03 -0.08 -0.13 0.13 20 6 0.01 -0.01 -0.01 0.02 0.05 0.12 0.06 0.10 0.19 21 6 0.10 -0.04 0.01 -0.06 -0.00 0.10 0.06 0.02 -0.06 22 6 0.01 0.00 0.00 0.03 0.01 0.13 -0.02 0.00 -0.09 23 6 0.03 0.01 -0.01 0.10 -0.15 0.02 -0.07 0.09 -0.00 24 6 -0.03 0.00 -0.01 -0.05 -0.15 0.09 0.04 0.08 -0.06 25 6 -0.03 -0.01 -0.00 -0.16 0.11 -0.03 0.13 -0.06 0.01 26 6 0.02 -0.00 0.01 0.00 0.11 -0.07 -0.00 -0.06 0.03 27 6 0.00 0.00 0.00 0.09 0.01 -0.04 -0.07 -0.01 0.01 28 6 -0.02 0.00 -0.00 -0.05 -0.03 -0.03 0.04 0.02 0.03 29 6 0.03 0.00 0.00 0.06 0.08 0.07 -0.05 -0.06 -0.04 30 6 -0.00 -0.01 -0.00 -0.02 0.17 0.01 0.01 -0.10 -0.01 31 6 -0.03 0.00 -0.00 -0.12 -0.14 -0.03 0.09 0.08 0.03 32 1 -0.05 0.06 0.03 -0.03 -0.02 -0.05 0.02 0.00 0.02 33 1 0.06 -0.07 -0.07 0.06 0.01 0.00 -0.03 0.01 0.02 34 1 -0.00 0.06 -0.13 0.08 0.08 -0.07 -0.04 0.12 0.09 35 1 -0.03 0.14 0.01 0.02 0.15 0.02 0.17 0.19 -0.04 36 1 0.26 -0.03 0.00 -0.09 0.00 0.08 0.12 0.02 -0.01 37 1 0.08 0.01 0.00 0.19 -0.25 -0.10 -0.13 0.14 0.07 38 1 0.05 0.00 0.02 0.11 0.14 -0.16 -0.08 -0.08 0.09 39 1 0.01 0.01 0.01 0.23 -0.01 -0.04 -0.17 -0.00 0.01 40 1 0.07 0.01 0.00 0.17 0.08 0.20 -0.14 -0.06 -0.13 41 1 0.00 -0.01 -0.00 0.06 0.22 0.06 -0.05 -0.13 -0.04 42 1 -0.42 0.28 -0.37 0.09 -0.10 0.15 0.05 -0.03 0.02 43 1 0.10 0.53 0.17 -0.11 -0.19 -0.04 -0.04 -0.05 -0.02 31 32 33 A A A Frequencies -- 458.7968 483.6549 496.0835 Red. masses -- 5.5182 5.0555 1.1589 Frc consts -- 0.6844 0.6968 0.1680 IR Inten -- 0.8242 15.3376 31.8340 Atom AN X Y Z X Y Z X Y Z 1 16 0.06 0.04 -0.04 0.00 -0.03 0.01 -0.01 0.00 -0.00 2 9 0.00 -0.00 0.01 -0.02 0.01 -0.00 0.00 0.01 0.02 3 9 -0.01 -0.02 -0.02 0.04 -0.00 -0.03 -0.01 -0.03 -0.00 4 8 0.00 -0.03 -0.03 0.06 -0.00 0.03 0.02 -0.01 -0.02 5 1 0.00 -0.05 0.05 0.09 -0.11 -0.33 0.03 -0.13 0.97 6 7 -0.01 -0.00 -0.01 -0.02 -0.01 -0.00 -0.01 -0.00 0.00 7 7 0.02 -0.00 -0.01 0.04 0.01 -0.00 0.01 0.01 -0.00 8 7 0.01 0.00 -0.00 0.03 0.01 0.00 0.00 0.01 -0.00 9 7 -0.09 -0.07 0.08 0.01 0.05 -0.06 0.00 -0.01 -0.00 10 7 -0.10 -0.00 -0.06 -0.00 -0.00 0.03 0.00 0.01 0.01 11 6 -0.00 -0.00 -0.01 -0.01 -0.01 -0.01 -0.00 -0.00 -0.00 12 6 0.02 0.00 -0.00 0.03 0.01 0.01 0.01 0.01 0.01 13 6 -0.01 -0.00 0.00 -0.05 -0.06 -0.01 -0.02 -0.02 -0.00 14 6 -0.00 -0.03 0.05 -0.06 0.02 -0.01 -0.01 -0.01 0.00 15 6 -0.05 -0.01 0.05 -0.25 0.05 0.16 -0.02 0.02 -0.00 16 6 0.04 0.02 -0.04 0.16 -0.01 -0.08 0.02 -0.00 -0.00 17 6 0.01 0.03 -0.02 0.01 -0.02 0.00 0.04 0.00 -0.01 18 6 -0.05 0.03 -0.00 -0.10 -0.02 0.09 -0.03 0.00 0.00 19 6 0.05 -0.01 -0.05 0.25 0.01 -0.18 0.00 0.02 -0.03 20 6 -0.03 -0.01 -0.00 -0.21 0.06 0.13 -0.01 0.02 -0.02 21 6 0.05 -0.02 0.09 0.02 -0.00 0.00 0.01 0.00 -0.01 22 6 -0.12 -0.01 0.05 0.00 -0.01 -0.03 0.00 0.01 -0.00 23 6 -0.13 -0.10 -0.04 0.00 0.07 -0.01 0.01 -0.01 0.00 24 6 0.06 -0.08 0.08 0.00 0.07 -0.05 0.01 -0.01 -0.01 25 6 0.27 0.11 0.06 -0.00 -0.04 -0.01 -0.01 -0.00 -0.02 26 6 0.02 0.06 -0.03 -0.00 -0.03 0.01 -0.00 0.01 -0.01 27 6 -0.16 -0.02 -0.06 0.01 0.00 0.01 0.01 0.00 -0.01 28 6 0.10 -0.00 0.01 -0.01 0.01 0.01 -0.00 0.00 0.01 29 6 -0.17 0.03 -0.00 0.01 -0.03 -0.02 0.01 -0.00 -0.00 30 6 -0.00 0.10 0.01 0.01 -0.06 -0.00 -0.00 -0.00 -0.01 31 6 0.26 -0.04 0.04 -0.02 0.05 0.01 -0.02 -0.00 0.01 32 1 -0.01 -0.00 -0.01 -0.03 -0.02 -0.02 -0.00 -0.01 -0.00 33 1 0.03 0.00 -0.00 0.06 0.01 0.02 0.01 0.01 0.01 34 1 0.06 0.02 -0.08 0.44 -0.02 -0.22 0.00 0.00 0.10 35 1 -0.10 0.05 0.04 -0.22 -0.02 0.17 -0.10 -0.02 0.04 36 1 0.18 -0.01 0.09 0.07 -0.00 0.04 0.00 0.01 -0.03 37 1 -0.19 -0.17 -0.14 -0.01 0.12 0.05 0.03 -0.02 -0.00 38 1 -0.14 0.05 -0.13 0.00 -0.04 0.05 0.00 0.01 -0.01 39 1 -0.40 -0.07 -0.12 0.02 0.01 0.02 0.02 -0.00 -0.01 40 1 -0.43 -0.02 0.02 0.03 -0.02 -0.06 0.02 -0.00 -0.00 41 1 -0.20 0.10 -0.01 0.02 -0.07 -0.01 0.00 0.01 -0.00 42 1 -0.04 0.01 -0.01 0.10 -0.13 0.15 -0.02 -0.02 0.02 43 1 0.03 0.02 0.00 -0.20 -0.23 -0.06 -0.03 -0.03 -0.01 34 35 36 A A A Frequencies -- 537.7939 542.8424 556.7148 Red. masses -- 5.8652 7.1267 6.7856 Frc consts -- 0.9995 1.2373 1.2391 IR Inten -- 469.6938 36.8116 6.1284 Atom AN X Y Z X Y Z X Y Z 1 16 0.03 -0.02 -0.05 -0.03 0.15 0.12 -0.08 -0.03 -0.01 2 9 -0.04 0.03 -0.05 -0.02 0.02 -0.02 0.02 -0.00 0.03 3 9 0.06 -0.04 0.10 0.03 -0.02 0.05 -0.01 0.03 -0.00 4 8 0.06 -0.09 0.08 0.02 -0.04 0.04 0.05 0.02 -0.01 5 1 0.10 -0.26 -0.22 0.03 -0.09 -0.43 0.09 -0.15 -0.06 6 7 -0.02 -0.00 -0.00 -0.01 -0.00 -0.00 -0.02 -0.00 -0.00 7 7 0.04 0.00 -0.00 0.02 0.00 -0.00 0.03 0.00 -0.00 8 7 0.01 0.00 0.00 0.01 0.00 0.00 0.01 0.00 0.00 9 7 0.02 0.00 0.01 0.01 -0.06 0.03 -0.17 -0.01 -0.03 10 7 0.03 -0.04 -0.11 -0.06 0.10 0.23 -0.10 -0.01 -0.01 11 6 -0.01 -0.00 -0.01 -0.01 -0.00 -0.00 -0.01 -0.00 -0.01 12 6 0.03 0.00 0.01 0.02 0.00 -0.00 0.03 0.00 0.00 13 6 -0.13 -0.03 -0.03 -0.05 -0.01 -0.01 -0.13 -0.03 -0.02 14 6 -0.11 -0.03 -0.06 -0.05 -0.02 -0.02 -0.11 0.04 -0.05 15 6 -0.01 0.16 -0.08 -0.00 0.08 -0.03 -0.03 -0.02 -0.03 16 6 0.02 -0.06 0.09 0.00 -0.03 0.05 -0.00 -0.04 -0.02 17 6 0.08 -0.14 0.02 0.03 -0.07 0.01 0.00 -0.00 0.02 18 6 0.04 -0.14 0.04 0.02 -0.07 0.01 0.03 -0.00 0.04 19 6 -0.13 0.27 -0.06 -0.07 0.12 -0.03 -0.01 0.00 0.06 20 6 0.05 0.20 -0.14 0.03 0.09 -0.07 0.07 -0.03 -0.03 21 6 0.05 -0.06 -0.01 0.02 -0.04 0.01 0.01 0.08 -0.00 22 6 -0.05 -0.03 -0.01 -0.04 -0.02 0.02 0.43 0.06 0.09 23 6 -0.01 0.03 -0.04 -0.01 -0.13 0.06 0.11 0.00 0.03 24 6 -0.02 0.04 0.04 0.01 -0.11 -0.06 -0.17 -0.01 -0.04 25 6 -0.02 0.03 0.10 0.05 -0.06 -0.20 -0.02 -0.01 -0.01 26 6 -0.01 -0.01 0.09 0.04 0.03 -0.20 0.11 0.01 0.02 27 6 -0.02 -0.02 0.08 0.02 0.05 -0.19 -0.10 -0.01 -0.02 28 6 0.01 -0.01 -0.03 -0.02 0.03 0.07 -0.13 -0.02 -0.02 29 6 -0.02 0.06 0.05 0.03 -0.11 -0.11 -0.09 -0.02 -0.02 30 6 -0.02 0.05 0.07 0.05 -0.10 -0.15 0.11 0.01 0.02 31 6 0.02 -0.02 -0.10 -0.03 0.01 0.23 0.28 0.05 0.06 32 1 -0.03 -0.01 -0.01 -0.01 -0.00 -0.01 -0.03 -0.01 -0.01 33 1 0.07 0.01 0.01 0.03 -0.00 0.00 0.06 0.00 0.01 34 1 0.06 -0.06 0.30 0.03 -0.03 0.12 -0.03 -0.04 -0.01 35 1 -0.07 -0.37 -0.03 -0.03 -0.18 -0.02 0.07 -0.00 0.01 36 1 0.32 -0.06 0.05 0.16 -0.04 0.05 -0.32 0.07 -0.08 37 1 0.06 0.03 -0.03 0.02 -0.16 0.01 0.24 0.02 0.07 38 1 -0.02 -0.01 0.05 0.03 0.02 -0.13 0.28 0.03 0.06 39 1 -0.04 0.04 0.13 0.06 -0.09 -0.30 -0.01 -0.00 -0.01 40 1 -0.04 0.04 0.12 0.05 -0.08 -0.27 0.01 -0.00 -0.00 41 1 -0.02 0.03 0.04 0.03 -0.04 -0.10 0.27 0.03 0.05 42 1 -0.14 -0.04 0.04 -0.06 -0.01 0.01 -0.02 -0.08 0.10 43 1 -0.19 -0.06 -0.01 -0.07 -0.01 -0.00 -0.28 -0.16 -0.03 37 38 39 A A A Frequencies -- 563.9605 573.3982 578.4678 Red. masses -- 3.9840 7.1646 3.6795 Frc consts -- 0.7466 1.3879 0.7254 IR Inten -- 52.7660 5.8840 37.9387 Atom AN X Y Z X Y Z X Y Z 1 16 0.02 -0.06 0.01 -0.00 0.04 -0.00 0.02 0.01 -0.00 2 9 -0.01 -0.01 0.06 -0.01 0.00 -0.00 -0.02 0.00 -0.00 3 9 -0.06 0.04 -0.01 -0.00 -0.01 0.00 -0.01 -0.02 0.01 4 8 0.07 0.06 -0.04 -0.01 -0.00 0.00 -0.03 -0.00 0.00 5 1 0.11 -0.12 -0.22 -0.01 0.02 -0.02 -0.04 0.08 -0.02 6 7 -0.02 -0.01 -0.02 0.00 -0.00 -0.00 0.01 0.00 0.00 7 7 0.05 -0.00 -0.01 -0.00 -0.00 -0.00 -0.02 -0.00 -0.00 8 7 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 9 7 0.02 0.04 0.01 0.02 -0.04 0.00 0.11 0.02 0.01 10 7 0.02 0.01 0.02 -0.01 -0.14 0.06 -0.09 -0.00 -0.03 11 6 -0.01 -0.01 -0.02 0.00 -0.00 -0.00 0.01 0.00 0.00 12 6 0.05 0.00 -0.00 -0.00 -0.00 -0.00 -0.02 -0.00 -0.00 13 6 -0.13 -0.03 -0.00 0.02 0.01 0.01 0.07 0.02 0.02 14 6 -0.11 0.06 0.01 0.01 -0.00 0.02 0.06 -0.02 0.03 15 6 -0.09 -0.06 0.04 -0.00 0.01 0.02 -0.01 0.01 0.04 16 6 -0.08 -0.01 -0.00 -0.01 0.01 0.01 -0.03 0.03 0.03 17 6 0.22 0.02 -0.14 0.03 -0.00 -0.02 0.10 -0.00 -0.08 18 6 -0.01 0.04 0.06 -0.02 -0.00 -0.01 -0.04 0.01 -0.01 19 6 -0.02 -0.07 0.09 -0.01 -0.01 -0.01 0.01 -0.01 -0.03 20 6 0.18 -0.09 -0.08 0.01 0.00 -0.01 -0.01 0.01 -0.00 21 6 0.04 0.09 0.06 -0.01 -0.03 0.01 -0.02 -0.04 -0.00 22 6 -0.09 0.04 -0.01 -0.01 -0.04 0.00 -0.16 -0.03 -0.03 23 6 -0.02 0.03 -0.01 0.00 -0.03 0.02 0.00 0.02 -0.00 24 6 0.02 0.02 -0.01 -0.00 -0.02 0.00 0.02 0.01 0.00 25 6 0.02 -0.01 -0.01 -0.03 0.12 -0.06 -0.16 -0.03 -0.02 26 6 -0.02 -0.01 -0.02 -0.00 0.13 -0.02 0.04 -0.01 0.01 27 6 0.02 0.00 -0.01 -0.00 -0.21 0.12 -0.02 0.02 -0.01 28 6 0.03 0.01 0.01 -0.02 -0.17 0.06 -0.22 -0.01 -0.05 29 6 0.02 -0.01 -0.01 0.02 -0.26 0.03 -0.03 0.02 -0.00 30 6 -0.02 -0.02 -0.01 0.01 0.10 -0.08 0.05 -0.00 0.02 31 6 -0.06 0.01 0.00 0.01 0.52 -0.18 0.25 -0.01 0.06 32 1 -0.04 -0.01 -0.02 0.00 0.00 -0.00 0.01 0.00 0.00 33 1 0.10 0.00 0.00 -0.00 -0.00 -0.00 -0.04 -0.00 -0.01 34 1 -0.38 -0.00 0.08 -0.04 0.02 0.03 -0.12 0.03 0.08 35 1 -0.34 0.10 0.33 -0.07 -0.00 0.03 -0.22 0.01 0.12 36 1 0.28 0.09 0.14 -0.02 -0.03 0.03 0.09 -0.04 0.03 37 1 -0.03 0.06 0.03 0.01 -0.07 -0.03 -0.06 0.02 -0.01 38 1 -0.07 -0.02 -0.02 0.08 0.17 -0.21 0.42 0.04 0.11 39 1 -0.01 -0.01 -0.03 0.09 -0.36 0.01 0.35 0.08 0.08 40 1 -0.02 -0.01 -0.03 0.03 -0.29 0.23 0.33 0.07 0.05 41 1 -0.07 -0.02 -0.02 0.01 0.27 0.06 0.42 0.03 0.08 42 1 0.03 -0.10 0.13 0.01 0.01 -0.01 0.03 0.04 -0.04 43 1 -0.28 -0.18 -0.03 0.04 0.02 0.01 0.14 0.07 0.02 40 41 42 A A A Frequencies -- 586.6678 599.0054 632.6563 Red. masses -- 3.7264 7.7836 8.8488 Frc consts -- 0.7557 1.6455 2.0867 IR Inten -- 50.9409 53.4275 562.4536 Atom AN X Y Z X Y Z X Y Z 1 16 -0.03 0.06 -0.01 -0.01 0.11 0.09 0.01 -0.20 -0.02 2 9 -0.05 0.00 -0.01 0.00 -0.10 0.02 -0.07 -0.13 -0.09 3 9 -0.00 -0.02 0.02 -0.03 0.09 -0.07 -0.02 0.02 -0.04 4 8 -0.06 -0.03 0.03 0.01 0.06 0.06 -0.04 -0.10 -0.05 5 1 -0.09 0.17 -0.18 0.02 0.05 0.14 -0.07 0.03 0.00 6 7 0.02 0.01 0.02 0.01 0.01 0.05 0.05 -0.00 -0.00 7 7 -0.05 0.00 0.01 -0.05 0.01 0.04 -0.08 0.00 -0.03 8 7 0.01 -0.00 -0.00 0.04 -0.00 -0.00 0.07 0.00 0.02 9 7 -0.06 -0.04 -0.05 0.06 -0.19 -0.06 -0.07 0.16 0.20 10 7 0.03 0.00 -0.02 0.01 -0.02 -0.07 -0.01 0.01 0.07 11 6 0.01 0.01 0.02 0.00 0.01 0.05 0.02 -0.00 -0.01 12 6 -0.05 -0.00 0.01 -0.05 -0.01 0.03 -0.08 0.01 -0.02 13 6 0.12 0.02 -0.00 -0.00 -0.02 -0.10 0.14 0.01 0.06 14 6 0.10 -0.03 -0.00 0.01 0.05 -0.21 0.07 -0.08 0.04 15 6 -0.04 0.03 0.08 -0.06 -0.08 -0.16 0.03 -0.04 -0.07 16 6 -0.08 0.05 0.07 -0.11 -0.15 -0.10 -0.08 -0.09 -0.03 17 6 0.23 -0.03 -0.17 0.01 -0.01 -0.03 0.02 -0.05 -0.07 18 6 -0.08 -0.01 0.02 0.12 0.05 0.21 0.08 0.04 0.19 19 6 0.02 0.01 -0.06 0.17 0.16 0.11 0.12 0.34 0.03 20 6 -0.02 0.04 -0.01 -0.08 -0.04 0.09 -0.11 0.05 0.02 21 6 -0.03 -0.07 -0.05 0.08 0.08 -0.19 -0.04 0.11 0.04 22 6 0.19 -0.05 0.02 -0.05 -0.01 -0.19 -0.02 0.28 0.16 23 6 0.02 -0.00 0.02 -0.02 -0.14 0.07 0.02 -0.00 -0.07 24 6 -0.03 -0.01 -0.00 0.01 -0.11 0.03 0.00 0.01 0.05 25 6 0.05 0.00 0.03 -0.02 0.03 0.03 0.01 0.01 -0.03 26 6 -0.00 -0.01 0.02 -0.02 0.04 0.07 0.01 0.01 -0.08 27 6 -0.01 0.01 0.01 -0.01 -0.01 0.09 0.02 -0.02 -0.07 28 6 0.07 0.02 0.01 -0.01 -0.02 -0.01 0.00 -0.01 0.01 29 6 -0.01 0.02 0.01 -0.01 0.03 0.03 0.01 -0.04 -0.04 30 6 -0.01 -0.00 0.01 -0.01 0.05 0.02 0.01 0.01 -0.06 31 6 -0.06 -0.04 -0.02 0.03 -0.05 -0.04 -0.02 0.06 0.04 32 1 0.03 0.01 0.02 0.03 0.01 0.05 0.03 -0.00 -0.01 33 1 -0.10 0.00 0.00 -0.12 0.01 0.04 -0.22 0.01 -0.05 34 1 -0.27 0.05 0.18 -0.16 -0.15 -0.11 -0.15 -0.09 0.03 35 1 -0.46 -0.02 0.28 0.07 0.13 0.29 0.02 0.03 0.22 36 1 -0.35 -0.08 -0.11 0.28 0.08 -0.11 -0.03 0.14 -0.23 37 1 0.01 -0.02 -0.01 0.04 -0.23 -0.04 -0.04 0.06 0.01 38 1 -0.13 -0.02 0.01 0.01 0.05 0.05 0.02 0.02 -0.11 39 1 -0.14 0.01 0.01 0.01 0.03 0.11 0.03 -0.07 -0.12 40 1 -0.12 0.01 -0.01 0.01 0.02 0.10 0.01 -0.04 -0.05 41 1 -0.12 -0.03 -0.02 0.01 0.06 0.03 0.00 0.03 -0.04 42 1 0.04 0.06 -0.09 0.09 -0.06 -0.01 -0.03 0.08 -0.06 43 1 0.22 0.11 0.01 -0.15 -0.12 -0.08 0.31 0.17 0.09 43 44 45 A A A Frequencies -- 649.0971 660.3493 663.0650 Red. masses -- 6.6131 4.2823 6.2860 Frc consts -- 1.6416 1.1002 1.6283 IR Inten -- 554.6044 61.4214 39.8979 Atom AN X Y Z X Y Z X Y Z 1 16 -0.00 -0.09 0.05 0.00 0.01 0.00 -0.00 -0.02 0.03 2 9 0.05 0.11 0.07 0.02 0.03 0.03 0.01 0.02 0.02 3 9 0.06 -0.03 0.08 0.01 0.00 0.01 0.02 -0.01 0.02 4 8 0.01 -0.08 0.01 0.01 0.01 0.01 -0.00 -0.03 -0.00 5 1 0.01 -0.09 -0.29 0.03 -0.08 0.03 -0.01 0.01 -0.12 6 7 0.02 0.01 0.03 0.13 -0.01 -0.01 -0.08 0.01 0.02 7 7 -0.05 0.01 0.01 -0.15 -0.01 -0.06 0.08 0.01 0.05 8 7 0.07 -0.00 0.00 0.26 0.00 0.07 -0.15 -0.00 -0.05 9 7 -0.02 -0.01 0.04 0.10 -0.01 0.02 -0.04 -0.05 0.03 10 7 0.00 0.01 -0.02 0.00 -0.02 0.01 0.00 -0.05 0.01 11 6 0.00 0.01 0.02 0.02 -0.01 -0.03 -0.01 0.01 0.03 12 6 -0.05 0.00 0.01 -0.17 0.01 -0.06 0.10 -0.00 0.05 13 6 -0.05 -0.03 -0.07 -0.02 0.01 0.06 -0.01 -0.02 -0.07 14 6 0.00 -0.04 -0.10 -0.06 0.02 -0.02 0.04 -0.02 -0.04 15 6 0.08 0.04 -0.03 -0.01 0.01 -0.01 0.07 0.00 -0.05 16 6 -0.01 0.07 0.07 0.01 0.01 -0.00 -0.03 0.01 0.03 17 6 0.07 0.00 0.01 0.00 0.01 0.01 0.04 -0.00 -0.01 18 6 -0.12 -0.06 -0.13 -0.02 -0.01 -0.03 -0.04 -0.01 -0.02 19 6 -0.04 -0.20 -0.12 -0.01 -0.06 -0.01 0.01 -0.04 -0.04 20 6 -0.09 0.05 0.07 0.01 -0.00 0.01 -0.07 0.02 0.05 21 6 0.04 0.24 -0.16 -0.01 0.00 -0.00 0.02 0.10 -0.07 22 6 -0.02 0.27 -0.08 -0.04 -0.01 -0.01 0.01 0.10 -0.03 23 6 -0.01 -0.09 0.03 0.02 -0.01 0.01 -0.00 -0.09 0.02 24 6 0.03 -0.08 0.02 -0.16 -0.02 -0.03 0.08 -0.05 0.03 25 6 -0.01 0.04 -0.01 0.01 -0.02 0.01 0.00 -0.05 0.01 26 6 -0.04 0.12 0.07 0.07 -0.08 -0.06 0.04 -0.20 -0.16 27 6 -0.02 -0.01 0.11 -0.01 0.01 -0.11 0.06 0.02 -0.23 28 6 -0.00 -0.03 0.01 0.04 0.03 0.00 -0.02 0.04 -0.02 29 6 0.02 -0.07 -0.05 -0.05 0.07 0.07 -0.05 0.17 0.18 30 6 0.01 0.05 -0.11 0.02 -0.02 0.12 -0.06 -0.05 0.26 31 6 0.01 -0.10 0.02 -0.01 0.09 -0.04 -0.01 0.22 -0.09 32 1 0.01 -0.00 0.02 -0.02 -0.00 -0.03 0.02 -0.00 0.03 33 1 -0.16 0.02 0.02 -0.61 0.00 -0.16 0.36 0.01 0.12 34 1 -0.03 0.07 0.09 0.00 0.01 0.01 -0.07 0.02 0.05 35 1 -0.19 -0.13 -0.11 -0.01 -0.02 -0.04 -0.07 -0.03 -0.01 36 1 0.19 0.27 -0.37 0.17 0.01 0.07 0.01 0.11 -0.17 37 1 -0.09 -0.09 0.03 0.37 -0.01 0.06 -0.18 -0.14 -0.08 38 1 -0.01 0.13 0.03 -0.04 -0.10 -0.05 0.08 -0.20 -0.10 39 1 0.01 -0.04 0.10 -0.14 0.01 -0.12 0.10 0.06 -0.20 40 1 0.03 -0.07 -0.00 -0.17 0.06 0.03 0.01 0.18 0.16 41 1 0.02 0.09 -0.08 -0.07 -0.05 0.09 -0.02 -0.06 0.25 42 1 -0.13 -0.01 -0.07 -0.02 0.00 0.12 -0.03 -0.01 -0.11 43 1 -0.05 0.04 -0.01 -0.13 0.00 0.13 0.06 0.01 -0.10 46 47 48 A A A Frequencies -- 664.8486 691.5960 694.4563 Red. masses -- 3.4689 3.7307 5.6382 Frc consts -- 0.9034 1.0513 1.6021 IR Inten -- 1.2910 37.1772 20.8088 Atom AN X Y Z X Y Z X Y Z 1 16 -0.00 0.01 -0.00 0.00 0.00 -0.00 0.01 0.02 -0.03 2 9 0.00 0.00 0.00 0.00 -0.00 -0.00 0.03 0.02 0.04 3 9 -0.00 0.00 0.01 0.00 -0.00 -0.00 0.03 0.01 -0.02 4 8 0.01 -0.00 0.00 -0.00 -0.00 -0.00 0.03 0.05 0.01 5 1 0.01 -0.03 -0.03 -0.00 0.00 0.01 0.05 -0.08 -0.03 6 7 0.06 -0.00 0.01 0.26 -0.00 0.05 -0.01 -0.02 -0.06 7 7 -0.07 0.00 -0.02 0.23 0.00 0.04 -0.02 -0.02 -0.05 8 7 0.13 -0.00 0.03 -0.08 -0.00 -0.02 0.02 0.01 0.04 9 7 -0.17 -0.03 -0.04 -0.00 0.00 -0.00 -0.07 0.01 -0.02 10 7 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.01 0.01 11 6 0.00 -0.00 -0.01 -0.27 0.00 -0.05 0.03 -0.02 -0.04 12 6 -0.09 0.00 -0.02 -0.11 0.00 -0.01 0.02 0.01 -0.04 13 6 -0.03 -0.01 -0.00 -0.01 -0.01 -0.01 -0.13 0.01 0.12 14 6 -0.02 0.01 -0.02 0.00 0.00 0.01 -0.09 0.04 0.02 15 6 -0.07 0.01 0.04 0.03 -0.00 -0.02 0.29 -0.02 -0.26 16 6 0.03 -0.01 -0.02 -0.01 -0.00 0.00 -0.10 -0.02 0.03 17 6 -0.03 -0.00 0.02 0.01 -0.00 -0.01 0.09 0.00 -0.05 18 6 0.02 -0.00 -0.01 -0.01 0.00 0.01 -0.08 -0.01 0.05 19 6 -0.03 0.01 0.02 0.01 -0.00 -0.01 0.10 -0.06 -0.06 20 6 0.07 -0.01 -0.05 -0.03 0.00 0.02 -0.24 0.03 0.18 21 6 0.05 0.00 0.02 -0.00 -0.00 0.00 0.01 -0.08 0.10 22 6 0.07 -0.01 0.01 0.00 -0.01 0.00 0.04 -0.11 0.06 23 6 -0.03 -0.01 -0.01 -0.00 0.00 -0.00 -0.02 0.06 -0.01 24 6 0.29 0.02 0.06 0.00 0.00 0.00 0.07 0.05 0.02 25 6 -0.01 -0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.01 26 6 -0.08 -0.03 -0.03 -0.00 -0.00 0.00 -0.03 -0.01 -0.00 27 6 0.06 0.01 -0.01 0.00 -0.00 0.00 0.02 -0.00 0.01 28 6 -0.07 -0.01 -0.02 -0.00 -0.00 -0.00 -0.02 -0.00 -0.01 29 6 0.04 0.02 0.02 0.00 -0.00 -0.00 0.02 -0.01 -0.02 30 6 -0.07 -0.01 0.01 -0.00 -0.00 -0.00 -0.02 -0.01 -0.03 31 6 0.00 0.02 -0.01 -0.00 -0.00 0.00 0.00 -0.01 0.02 32 1 -0.02 -0.00 -0.01 -0.79 0.00 -0.14 0.08 -0.00 -0.03 33 1 -0.32 0.01 -0.06 -0.35 0.02 -0.03 0.04 -0.01 -0.08 34 1 0.09 -0.01 -0.05 -0.05 0.00 0.02 -0.50 -0.01 0.22 35 1 0.03 -0.01 -0.02 0.00 0.00 0.00 0.03 -0.01 -0.03 36 1 -0.15 -0.01 -0.01 0.00 -0.00 0.01 0.18 -0.09 0.29 37 1 -0.65 -0.05 -0.15 -0.00 0.00 -0.00 -0.13 0.06 -0.02 38 1 0.11 -0.00 0.01 0.00 0.00 -0.00 0.02 0.00 -0.00 39 1 0.28 0.04 0.04 0.00 -0.00 0.00 0.08 0.00 0.02 40 1 0.27 0.05 0.07 0.00 -0.00 -0.00 0.09 -0.00 -0.02 41 1 0.09 0.01 0.04 0.00 -0.00 -0.00 0.02 -0.01 -0.03 42 1 -0.02 -0.02 0.04 0.00 -0.01 -0.03 -0.12 0.00 0.17 43 1 -0.09 -0.02 0.04 0.01 -0.01 -0.01 -0.19 -0.02 0.13 49 50 51 A A A Frequencies -- 739.9007 741.0925 770.7907 Red. masses -- 4.6612 3.1110 6.3160 Frc consts -- 1.5035 1.0067 2.2109 IR Inten -- 127.6954 38.6870 27.8843 Atom AN X Y Z X Y Z X Y Z 1 16 -0.01 0.02 0.05 0.01 -0.01 -0.02 0.00 -0.00 -0.01 2 9 -0.04 -0.03 -0.06 0.02 0.02 0.03 -0.07 -0.05 -0.12 3 9 -0.04 -0.04 -0.04 0.02 0.02 0.02 -0.15 -0.15 -0.18 4 8 -0.01 -0.06 -0.05 -0.00 0.03 0.03 0.03 0.02 0.01 5 1 -0.00 -0.10 -0.05 -0.00 0.05 0.02 0.04 -0.07 -0.05 6 7 0.01 -0.03 -0.09 -0.01 0.01 0.04 -0.01 0.02 0.06 7 7 0.03 -0.03 -0.06 -0.01 0.01 0.03 -0.03 0.03 0.03 8 7 -0.06 0.02 0.06 0.02 -0.01 -0.03 0.09 -0.01 -0.04 9 7 0.02 -0.08 -0.10 -0.00 0.04 0.06 0.02 0.00 0.01 10 7 -0.00 -0.02 -0.05 -0.02 0.00 0.02 -0.00 0.00 0.01 11 6 0.01 -0.03 -0.08 -0.01 0.01 0.04 -0.01 0.02 0.05 12 6 0.02 0.03 -0.06 -0.01 -0.02 0.03 -0.00 -0.02 0.04 13 6 -0.02 0.03 0.26 0.03 -0.01 -0.13 -0.14 -0.07 -0.22 14 6 -0.01 -0.04 0.11 0.01 0.02 -0.06 -0.01 0.01 -0.03 15 6 0.05 0.01 0.08 -0.03 -0.01 -0.03 0.20 0.12 0.08 16 6 0.04 0.07 0.05 -0.02 -0.03 -0.03 0.11 0.28 0.15 17 6 -0.01 -0.01 -0.00 0.01 0.01 0.00 -0.01 -0.03 -0.01 18 6 0.03 0.01 0.02 -0.01 -0.01 -0.01 0.07 -0.02 0.13 19 6 0.01 0.05 0.02 -0.01 -0.03 -0.01 0.07 -0.05 0.09 20 6 0.00 -0.01 -0.01 0.00 0.00 0.00 0.01 -0.01 0.06 21 6 -0.02 0.17 -0.02 -0.01 -0.08 -0.01 0.02 0.01 0.02 22 6 0.07 0.03 -0.10 0.01 -0.00 0.06 -0.03 -0.01 -0.00 23 6 -0.07 -0.04 -0.01 -0.10 0.01 -0.02 0.02 0.01 0.01 24 6 0.00 -0.02 -0.06 -0.04 0.01 0.02 -0.03 0.00 0.00 25 6 0.14 0.00 -0.00 0.18 0.03 0.05 0.01 0.01 0.01 26 6 -0.08 0.03 0.01 -0.08 -0.03 -0.03 -0.00 -0.01 -0.00 27 6 0.07 0.04 0.05 0.11 0.00 0.00 0.01 -0.01 -0.00 28 6 -0.14 -0.01 -0.01 -0.19 -0.03 -0.04 -0.02 -0.00 -0.01 29 6 0.07 0.01 0.06 0.11 0.01 0.00 0.01 0.01 -0.01 30 6 -0.08 -0.04 0.03 -0.10 -0.00 -0.04 -0.00 0.01 -0.01 31 6 0.05 -0.01 -0.03 0.05 0.02 0.03 0.00 0.00 0.01 32 1 -0.02 -0.00 -0.07 0.01 0.00 0.04 0.02 -0.02 0.04 33 1 0.11 -0.02 -0.13 -0.04 0.01 0.06 -0.19 0.03 0.08 34 1 0.11 0.07 0.06 -0.03 -0.03 -0.04 0.14 0.28 0.42 35 1 -0.00 0.04 0.06 -0.01 -0.02 -0.02 0.17 0.14 0.16 36 1 0.21 0.18 -0.02 -0.04 -0.08 0.01 -0.24 -0.01 0.02 37 1 0.46 -0.03 0.09 0.68 0.06 0.15 -0.04 0.00 -0.01 38 1 -0.24 -0.00 0.04 -0.29 -0.05 -0.09 -0.04 -0.02 -0.02 39 1 0.14 0.05 0.06 0.20 0.01 0.02 -0.00 -0.01 0.00 40 1 0.16 0.02 0.07 0.22 0.03 0.03 -0.01 0.00 -0.00 41 1 -0.21 -0.01 0.04 -0.26 -0.04 -0.09 -0.04 -0.01 -0.03 42 1 -0.15 0.08 0.21 0.09 -0.03 -0.11 -0.15 -0.08 -0.20 43 1 0.08 0.12 0.27 -0.02 -0.05 -0.13 -0.14 -0.03 -0.18 52 53 54 A A A Frequencies -- 780.6914 789.4107 810.6282 Red. masses -- 1.8889 6.7371 3.2269 Frc consts -- 0.6783 2.4736 1.2493 IR Inten -- 65.6058 20.6897 163.6538 Atom AN X Y Z X Y Z X Y Z 1 16 0.01 -0.00 0.00 -0.01 -0.00 0.03 -0.00 0.02 0.01 2 9 -0.00 -0.00 -0.00 0.00 0.00 0.01 -0.01 -0.01 -0.01 3 9 -0.01 -0.01 -0.01 0.00 0.00 -0.00 0.04 0.04 0.04 4 8 -0.00 0.00 0.00 0.00 0.04 0.01 -0.00 -0.07 -0.07 5 1 0.00 0.00 -0.01 0.01 0.03 -0.01 0.01 -0.12 -0.06 6 7 -0.00 0.00 0.00 -0.00 0.01 0.02 -0.02 0.01 0.04 7 7 -0.00 0.00 0.00 -0.01 0.01 0.01 -0.02 0.03 0.01 8 7 0.00 -0.00 -0.00 0.02 -0.00 -0.02 0.05 -0.01 -0.04 9 7 -0.04 0.00 -0.00 -0.02 0.14 0.03 0.04 -0.08 -0.06 10 7 0.01 0.00 0.00 0.04 -0.07 -0.19 0.00 -0.00 -0.01 11 6 -0.00 0.00 0.00 -0.00 0.01 0.02 -0.00 0.02 0.03 12 6 -0.00 -0.00 0.00 -0.00 -0.01 0.01 0.03 -0.01 0.04 13 6 0.00 0.00 -0.01 -0.00 -0.00 -0.06 -0.01 -0.08 -0.13 14 6 -0.00 0.00 -0.01 -0.01 0.01 0.00 -0.00 -0.01 0.13 15 6 0.00 0.01 0.01 0.01 0.00 -0.03 0.04 -0.07 0.02 16 6 0.00 0.02 0.01 0.00 -0.01 -0.01 0.03 -0.08 -0.03 17 6 -0.00 -0.00 0.00 0.01 0.00 -0.00 0.01 0.01 0.00 18 6 0.01 -0.00 0.00 -0.01 -0.00 0.01 -0.07 0.03 -0.02 19 6 0.00 -0.01 0.01 0.00 -0.00 0.00 -0.01 0.08 -0.04 20 6 0.00 -0.00 0.00 -0.00 0.00 0.01 -0.04 -0.01 -0.02 21 6 -0.02 -0.01 -0.01 -0.00 -0.10 0.04 0.02 0.20 0.16 22 6 0.04 0.01 0.01 -0.02 0.03 0.08 -0.02 -0.08 -0.04 23 6 -0.17 -0.01 -0.03 0.02 -0.10 -0.04 -0.03 0.05 0.00 24 6 0.14 0.01 0.03 0.04 -0.05 -0.14 0.00 0.03 -0.02 25 6 -0.09 -0.01 -0.02 0.04 -0.07 -0.19 -0.01 -0.00 -0.01 26 6 0.02 0.00 0.00 -0.04 0.31 0.01 0.00 0.01 0.01 27 6 -0.05 -0.01 -0.01 -0.03 0.24 -0.01 -0.01 0.01 0.00 28 6 0.10 0.01 0.02 -0.03 0.04 0.11 0.00 0.00 0.01 29 6 -0.05 -0.01 -0.01 -0.00 -0.19 0.15 -0.00 -0.01 0.00 30 6 0.01 0.00 0.00 -0.01 -0.21 0.20 0.00 -0.02 0.01 31 6 -0.03 -0.00 -0.01 0.03 -0.05 -0.13 -0.00 -0.01 -0.00 32 1 0.00 0.00 0.00 0.01 -0.00 0.01 0.01 -0.02 0.02 33 1 -0.00 -0.00 0.00 -0.05 0.00 0.02 -0.30 0.04 0.05 34 1 0.03 0.02 0.01 -0.10 -0.01 0.03 -0.38 -0.06 0.07 35 1 -0.00 0.01 0.02 0.07 -0.00 -0.05 0.15 -0.05 -0.22 36 1 0.09 -0.01 0.01 -0.09 -0.11 0.04 -0.53 0.17 0.17 37 1 0.85 0.05 0.19 -0.05 -0.01 0.07 0.17 0.06 0.05 38 1 0.25 0.04 0.05 -0.12 0.26 0.29 0.00 0.00 0.03 39 1 0.04 0.00 0.00 -0.00 0.11 -0.13 -0.00 0.01 0.01 40 1 0.06 0.01 0.01 0.02 -0.17 -0.03 0.02 -0.01 -0.01 41 1 0.27 0.04 0.06 -0.11 0.07 0.43 0.03 -0.01 0.02 42 1 0.01 -0.00 -0.01 0.04 -0.02 -0.05 -0.10 -0.03 -0.22 43 1 0.00 -0.00 -0.01 -0.03 -0.04 -0.08 0.14 0.05 -0.13 55 56 57 A A A Frequencies -- 834.2381 841.2821 842.2357 Red. masses -- 1.4375 1.5216 1.3505 Frc consts -- 0.5894 0.6345 0.5644 IR Inten -- 28.5956 53.5911 11.4487 Atom AN X Y Z X Y Z X Y Z 1 16 -0.00 0.00 0.00 -0.00 -0.00 0.01 -0.00 0.00 -0.00 2 9 -0.00 -0.00 -0.00 -0.01 0.00 0.00 0.00 0.00 0.00 3 9 0.00 0.00 0.00 -0.01 -0.00 -0.00 -0.00 -0.00 -0.00 4 8 -0.00 -0.00 -0.00 -0.01 0.01 0.01 -0.00 -0.00 -0.00 5 1 0.00 -0.01 -0.01 -0.00 0.01 -0.01 0.00 -0.01 -0.00 6 7 0.04 0.00 0.02 -0.01 -0.00 -0.01 0.00 0.00 0.00 7 7 0.01 0.00 -0.00 -0.00 -0.01 0.00 -0.00 0.00 0.00 8 7 0.04 0.00 0.01 -0.02 0.00 0.00 0.00 -0.00 -0.00 9 7 0.00 -0.00 -0.00 -0.01 0.01 0.00 0.00 -0.00 -0.00 10 7 -0.00 0.00 0.00 -0.00 0.00 0.01 0.00 0.00 -0.00 11 6 -0.01 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 12 6 -0.17 -0.00 -0.03 0.05 -0.00 0.00 -0.00 -0.00 0.00 13 6 0.00 0.00 -0.01 0.03 0.03 0.03 0.01 0.00 -0.00 14 6 -0.01 -0.00 -0.00 -0.01 -0.00 -0.01 -0.01 0.00 0.00 15 6 -0.00 -0.00 0.01 -0.03 0.01 0.03 -0.00 0.00 0.00 16 6 0.03 0.00 -0.01 0.05 0.02 -0.02 0.01 0.00 -0.00 17 6 0.01 0.00 -0.00 0.05 -0.00 -0.03 -0.00 -0.00 0.00 18 6 -0.03 -0.00 0.02 -0.12 -0.01 0.09 -0.00 -0.00 0.00 19 6 0.00 0.01 -0.00 0.01 -0.00 0.00 0.00 -0.00 0.00 20 6 0.00 -0.00 -0.00 0.03 -0.01 -0.01 0.00 0.00 0.00 21 6 0.02 0.01 0.01 -0.00 -0.04 -0.04 -0.01 0.00 -0.00 22 6 -0.01 0.00 -0.01 0.00 0.03 -0.01 0.01 -0.00 0.00 23 6 -0.00 -0.00 -0.00 0.01 -0.02 -0.02 0.01 0.00 0.01 24 6 0.00 0.00 -0.00 0.01 -0.01 -0.01 -0.04 -0.00 -0.01 25 6 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.06 0.01 0.01 26 6 0.00 -0.00 0.00 0.00 -0.01 0.00 -0.11 -0.01 -0.02 27 6 0.00 -0.00 0.00 0.00 -0.01 0.01 -0.09 -0.01 -0.02 28 6 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.04 0.01 0.01 29 6 -0.00 0.00 -0.00 -0.00 0.02 -0.00 0.04 0.00 0.01 30 6 -0.00 0.00 -0.00 -0.00 0.02 -0.01 0.03 0.00 0.01 31 6 0.00 0.00 0.00 -0.00 0.00 0.00 -0.02 -0.00 -0.00 32 1 0.07 -0.01 0.01 -0.03 0.01 -0.00 0.00 -0.00 0.00 33 1 0.91 -0.04 0.11 -0.24 0.00 -0.05 0.01 -0.00 0.00 34 1 -0.17 0.01 0.10 -0.32 0.03 0.19 -0.04 0.00 0.02 35 1 0.18 -0.02 -0.14 0.68 -0.04 -0.50 0.02 -0.00 -0.01 36 1 -0.12 0.00 -0.02 0.09 -0.03 -0.08 0.06 0.00 0.02 37 1 0.03 -0.00 -0.00 -0.01 -0.04 -0.04 -0.02 0.01 0.01 38 1 -0.01 -0.00 -0.00 -0.02 -0.01 -0.01 0.64 0.09 0.13 39 1 -0.01 -0.00 0.00 -0.02 -0.01 0.01 0.61 0.08 0.12 40 1 0.00 0.00 0.00 0.00 0.02 0.02 -0.26 -0.04 -0.05 41 1 0.01 0.00 -0.00 0.01 0.01 -0.01 -0.26 -0.03 -0.05 42 1 0.01 -0.00 -0.00 0.08 0.01 0.05 0.02 0.00 -0.01 43 1 -0.02 -0.01 -0.00 -0.02 -0.03 0.01 0.01 -0.00 -0.01 58 59 60 A A A Frequencies -- 847.3951 853.8974 860.5278 Red. masses -- 1.4935 1.8213 1.6251 Frc consts -- 0.6319 0.7824 0.7090 IR Inten -- 20.8172 96.2196 27.1956 Atom AN X Y Z X Y Z X Y Z 1 16 -0.00 0.00 0.00 0.00 0.00 -0.01 -0.00 -0.00 -0.00 2 9 -0.02 -0.00 0.00 -0.00 0.00 0.01 0.00 0.00 0.00 3 9 0.00 0.01 0.01 -0.01 -0.01 -0.01 -0.00 -0.00 -0.00 4 8 0.01 0.01 0.00 -0.01 -0.05 -0.01 0.00 0.00 0.00 5 1 -0.00 0.05 0.04 0.01 -0.16 0.03 -0.00 0.01 0.00 6 7 0.00 -0.00 -0.01 0.00 0.01 0.03 -0.00 -0.00 -0.00 7 7 0.00 -0.00 -0.00 -0.00 0.01 0.01 0.00 -0.00 -0.00 8 7 0.00 0.00 0.01 0.02 -0.01 -0.03 -0.00 0.00 0.00 9 7 0.01 0.01 0.01 -0.02 -0.04 -0.02 0.02 0.00 0.01 10 7 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.01 0.00 0.00 11 6 -0.00 -0.00 -0.01 -0.00 0.01 0.02 0.00 -0.00 -0.00 12 6 -0.00 0.01 -0.00 -0.03 -0.02 0.01 0.00 0.00 -0.00 13 6 -0.05 -0.01 0.02 0.10 0.01 -0.07 -0.00 0.00 0.00 14 6 0.03 -0.01 -0.01 -0.07 0.02 0.05 0.00 -0.00 -0.00 15 6 0.02 -0.01 -0.01 0.00 0.02 -0.03 -0.00 0.00 0.00 16 6 -0.11 -0.01 0.07 -0.06 0.01 0.03 0.00 -0.00 -0.00 17 6 0.08 0.00 -0.05 0.03 -0.00 -0.02 -0.00 -0.00 0.00 18 6 -0.06 0.02 0.03 -0.03 -0.00 0.03 0.00 -0.00 -0.00 19 6 0.01 0.01 -0.01 0.01 -0.01 0.01 -0.00 -0.00 0.00 20 6 0.01 -0.01 -0.01 0.02 0.00 0.00 0.00 0.00 0.00 21 6 0.06 -0.00 0.02 -0.15 0.05 0.01 0.01 -0.00 -0.00 22 6 -0.03 -0.00 -0.01 0.06 -0.03 0.02 -0.01 0.00 -0.00 23 6 -0.00 -0.00 -0.01 0.01 0.04 0.03 0.03 -0.00 0.01 24 6 -0.00 0.00 -0.00 -0.00 0.01 0.01 -0.08 -0.01 -0.02 25 6 0.00 0.00 0.00 0.00 0.00 0.00 0.12 0.02 0.02 26 6 -0.01 -0.00 -0.00 0.00 0.01 -0.00 -0.04 -0.00 -0.01 27 6 -0.01 -0.00 -0.00 0.01 0.01 -0.01 -0.02 -0.00 -0.00 28 6 0.00 0.00 0.00 -0.00 0.00 0.00 0.08 0.01 0.02 29 6 0.00 0.00 0.00 -0.00 -0.02 -0.00 -0.11 -0.02 -0.02 30 6 0.00 0.00 0.00 -0.01 -0.02 0.00 -0.10 -0.01 -0.02 31 6 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.04 -0.01 -0.01 32 1 0.00 -0.00 -0.00 0.02 -0.01 0.01 -0.00 0.00 -0.00 33 1 0.02 0.00 -0.01 0.08 -0.01 0.05 -0.00 0.00 -0.00 34 1 0.72 -0.04 -0.39 0.38 -0.00 -0.17 -0.01 0.00 0.00 35 1 0.28 0.00 -0.22 0.18 0.00 -0.11 -0.00 0.00 0.00 36 1 -0.36 -0.01 -0.07 0.71 0.07 0.26 -0.04 -0.00 -0.01 37 1 0.07 -0.00 0.00 -0.15 0.04 0.01 -0.08 -0.01 -0.01 38 1 0.04 0.01 0.01 -0.05 0.00 0.00 0.13 0.02 0.03 39 1 0.04 0.01 0.01 -0.04 -0.00 -0.03 0.16 0.02 0.03 40 1 -0.02 -0.00 -0.00 0.05 -0.01 -0.01 0.72 0.09 0.14 41 1 -0.02 -0.00 -0.00 0.04 -0.01 0.02 0.57 0.07 0.11 42 1 -0.09 -0.01 0.03 0.15 0.00 -0.13 -0.00 0.00 0.01 43 1 -0.05 0.01 0.03 0.12 -0.00 -0.09 -0.01 -0.00 0.00 61 62 63 A A A Frequencies -- 881.5058 883.2989 907.8554 Red. masses -- 1.6636 2.8986 4.7156 Frc consts -- 0.7617 1.3325 2.2899 IR Inten -- 142.8166 353.1283 67.5873 Atom AN X Y Z X Y Z X Y Z 1 16 -0.00 0.00 0.02 0.01 -0.00 -0.04 0.03 -0.01 -0.11 2 9 -0.01 -0.01 -0.02 0.03 0.03 0.05 -0.01 -0.01 -0.02 3 9 0.01 0.01 0.02 -0.03 -0.03 -0.04 0.01 0.00 0.01 4 8 0.01 0.06 0.00 -0.03 -0.14 -0.00 0.03 0.11 0.02 5 1 0.02 0.05 0.00 -0.04 -0.10 -0.01 0.02 0.17 -0.01 6 7 0.03 -0.01 0.01 0.02 -0.00 -0.02 0.00 -0.01 -0.01 7 7 0.03 0.01 0.00 0.02 -0.03 0.01 0.00 0.02 -0.01 8 7 0.02 -0.00 -0.00 -0.03 0.01 0.01 -0.01 -0.00 0.01 9 7 -0.00 0.01 -0.01 0.01 -0.03 0.01 0.00 -0.14 0.05 10 7 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.01 11 6 -0.17 0.00 -0.02 -0.12 -0.00 -0.03 -0.00 -0.01 -0.01 12 6 0.01 -0.00 0.00 0.02 -0.00 -0.01 0.00 0.03 -0.00 13 6 -0.04 -0.03 -0.01 0.09 0.09 0.05 -0.09 -0.10 0.04 14 6 0.02 -0.02 0.03 -0.03 0.05 -0.06 0.10 -0.07 -0.03 15 6 0.03 -0.04 0.04 -0.07 0.09 -0.09 -0.01 -0.02 0.06 16 6 0.01 -0.02 0.02 -0.02 0.05 -0.06 0.04 -0.02 0.01 17 6 0.01 0.01 0.01 -0.02 -0.02 -0.02 0.01 0.00 0.01 18 6 -0.02 0.03 -0.03 0.04 -0.07 0.07 -0.03 0.03 -0.01 19 6 -0.00 0.03 -0.01 0.01 -0.07 0.03 -0.00 0.04 -0.01 20 6 -0.01 -0.03 -0.01 0.03 0.06 0.02 0.01 -0.01 -0.01 21 6 -0.04 -0.03 -0.02 0.09 0.06 0.04 -0.02 0.01 -0.11 22 6 0.01 0.01 0.00 -0.03 -0.02 -0.01 0.01 0.01 -0.02 23 6 0.01 -0.02 -0.04 -0.03 0.04 0.08 -0.06 0.13 0.25 24 6 0.00 -0.01 -0.02 -0.01 0.01 0.05 -0.05 0.05 0.19 25 6 0.00 -0.00 -0.01 -0.01 0.01 0.01 -0.02 0.03 0.07 26 6 -0.00 -0.01 0.01 0.00 0.02 -0.01 -0.00 0.07 -0.04 27 6 -0.00 -0.01 0.02 0.00 0.03 -0.03 0.02 0.09 -0.12 28 6 0.00 -0.00 -0.00 -0.00 0.00 0.01 -0.01 0.01 0.02 29 6 -0.00 0.02 0.00 0.01 -0.04 -0.00 0.02 -0.15 -0.02 30 6 -0.00 0.01 -0.00 0.00 -0.03 0.01 0.01 -0.10 0.02 31 6 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.01 32 1 0.92 -0.02 0.16 0.69 0.02 0.14 0.01 -0.03 -0.01 33 1 -0.07 0.01 0.00 -0.09 -0.01 -0.04 -0.01 0.03 0.00 34 1 -0.00 -0.02 -0.01 -0.01 0.06 0.03 -0.12 -0.02 0.06 35 1 -0.04 0.01 -0.03 0.09 -0.02 0.07 0.13 0.01 -0.14 36 1 0.19 -0.02 -0.01 -0.42 0.04 0.02 0.21 0.03 -0.25 37 1 -0.01 -0.04 -0.07 0.02 0.09 0.16 -0.12 0.24 0.41 38 1 0.01 -0.01 -0.00 -0.01 0.02 0.01 -0.02 0.07 0.02 39 1 -0.00 -0.00 0.03 0.00 0.00 -0.06 0.00 0.00 -0.21 40 1 -0.00 0.02 0.02 0.00 -0.04 -0.04 0.04 -0.13 -0.14 41 1 0.00 0.02 -0.00 -0.00 -0.04 0.01 0.01 -0.11 0.02 42 1 -0.10 -0.01 -0.03 0.26 0.03 0.12 -0.36 -0.01 -0.05 43 1 0.01 0.02 -0.01 -0.03 -0.06 -0.00 0.06 0.12 0.13 64 65 66 A A A Frequencies -- 930.8803 940.4631 963.7129 Red. masses -- 3.3615 4.4412 6.4346 Frc consts -- 1.7162 2.3144 3.5210 IR Inten -- 441.0163 96.1178 17.7748 Atom AN X Y Z X Y Z X Y Z 1 16 -0.00 -0.01 0.02 0.02 0.01 -0.09 -0.00 -0.00 0.00 2 9 -0.04 -0.03 -0.06 -0.03 -0.03 -0.04 0.00 0.00 0.00 3 9 0.02 0.03 0.03 0.01 0.01 0.01 0.00 0.00 0.00 4 8 -0.03 -0.09 0.00 -0.02 -0.06 -0.01 0.00 0.01 0.00 5 1 -0.06 0.05 0.07 -0.03 -0.00 -0.01 0.01 -0.02 -0.00 6 7 0.00 0.01 -0.01 -0.00 0.01 0.00 -0.05 0.36 0.29 7 7 -0.00 -0.08 0.03 -0.00 -0.04 0.01 0.03 -0.13 -0.19 8 7 -0.00 0.02 0.00 0.01 0.01 -0.00 -0.01 -0.14 0.02 9 7 -0.01 -0.09 0.05 -0.00 0.17 -0.06 0.00 -0.01 0.00 10 7 0.00 -0.00 -0.01 -0.00 0.00 0.01 0.00 -0.00 -0.00 11 6 0.00 0.01 0.00 0.00 0.01 -0.00 0.05 0.13 -0.29 12 6 0.01 -0.03 -0.01 0.00 -0.03 -0.00 -0.02 -0.15 0.16 13 6 -0.02 0.20 -0.04 -0.02 0.11 -0.04 0.00 -0.03 0.05 14 6 -0.01 0.07 -0.09 -0.01 0.04 0.01 -0.01 -0.00 -0.01 15 6 0.09 -0.09 0.10 0.06 -0.05 0.05 -0.00 -0.00 0.00 16 6 0.05 -0.03 0.10 0.03 -0.07 0.07 0.00 0.00 -0.00 17 6 0.03 0.02 0.04 0.02 0.01 0.03 0.00 -0.00 0.00 18 6 -0.03 0.08 -0.08 -0.03 0.08 -0.05 -0.00 -0.00 0.00 19 6 0.00 0.05 -0.01 0.00 0.05 -0.01 0.00 0.00 -0.00 20 6 -0.03 -0.07 -0.01 -0.01 -0.02 0.00 -0.00 -0.00 0.00 21 6 0.01 -0.01 -0.02 -0.00 0.01 0.00 0.02 -0.01 -0.01 22 6 -0.00 -0.00 -0.01 -0.00 0.00 0.00 -0.00 0.01 -0.00 23 6 0.02 0.10 -0.10 -0.06 -0.21 0.33 -0.00 0.01 -0.00 24 6 -0.02 0.02 0.09 0.03 -0.02 -0.10 -0.00 0.00 0.01 25 6 -0.01 0.01 0.04 0.01 -0.01 -0.05 -0.00 0.00 0.00 26 6 -0.00 0.04 -0.02 -0.00 -0.05 0.02 0.00 0.00 -0.00 27 6 0.00 0.05 -0.05 0.01 -0.05 0.05 -0.00 0.00 -0.00 28 6 -0.00 0.00 0.01 0.00 -0.01 -0.02 0.00 0.00 0.00 29 6 0.01 -0.06 -0.01 -0.01 0.07 0.00 0.00 -0.00 -0.00 30 6 0.00 -0.03 0.01 -0.00 0.03 -0.01 0.00 -0.00 0.00 31 6 0.00 -0.00 -0.00 0.00 0.00 0.01 -0.00 -0.00 -0.00 32 1 -0.04 0.08 0.04 -0.02 0.04 0.01 0.13 -0.14 -0.43 33 1 -0.01 -0.06 -0.07 -0.00 -0.05 -0.04 -0.01 -0.45 -0.34 34 1 0.05 -0.03 0.09 0.03 -0.07 0.06 -0.01 0.00 0.00 35 1 -0.14 0.04 -0.03 -0.05 0.07 -0.04 -0.00 -0.01 -0.00 36 1 0.06 -0.01 -0.03 0.03 0.01 0.04 -0.04 -0.01 -0.05 37 1 0.04 0.02 -0.22 -0.15 0.01 0.65 0.01 0.00 -0.01 38 1 -0.00 0.04 -0.04 0.01 -0.06 0.10 -0.00 0.00 -0.00 39 1 0.03 0.01 -0.07 -0.08 -0.03 0.07 0.01 0.00 -0.01 40 1 0.02 -0.06 -0.05 -0.03 0.06 0.05 0.00 -0.00 -0.00 41 1 0.00 -0.03 0.01 0.00 0.03 -0.02 0.00 -0.00 -0.00 42 1 0.45 -0.00 0.35 0.26 -0.01 0.19 -0.00 -0.01 -0.02 43 1 -0.44 -0.32 -0.21 -0.24 -0.18 -0.15 -0.03 0.01 0.12 67 68 69 A A A Frequencies -- 970.1192 986.4995 995.9854 Red. masses -- 1.3218 1.3185 3.5071 Frc consts -- 0.7329 0.7560 2.0498 IR Inten -- 1.0698 0.1641 205.6961 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.01 2 9 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.03 0.02 0.04 3 9 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.01 -0.01 -0.01 4 8 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.01 -0.07 -0.02 5 1 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.12 0.60 0.05 6 7 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.02 0.00 7 7 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.09 0.03 8 7 0.00 0.00 -0.00 0.00 0.00 -0.00 0.04 0.03 -0.00 9 7 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.01 -0.01 -0.01 10 7 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 11 6 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.01 12 6 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.01 -0.00 0.00 13 6 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.21 0.06 -0.06 14 6 0.00 0.00 0.00 0.00 -0.00 0.00 0.30 -0.03 0.13 15 6 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.05 0.04 -0.04 16 6 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.04 0.01 -0.08 17 6 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.03 -0.01 -0.04 18 6 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.02 -0.06 0.05 19 6 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.01 -0.01 -0.00 20 6 0.00 0.00 0.00 0.00 0.00 0.00 0.02 0.06 0.00 21 6 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.10 0.03 0.01 22 6 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.02 -0.01 0.02 23 6 -0.00 -0.00 0.01 0.00 0.00 -0.00 0.00 0.01 -0.02 24 6 0.01 0.00 0.00 -0.01 -0.00 -0.00 -0.00 -0.01 -0.02 25 6 -0.01 -0.00 -0.00 0.02 0.00 0.00 0.00 -0.01 -0.02 26 6 0.11 0.01 0.02 0.01 0.00 0.00 -0.00 -0.00 0.00 27 6 -0.12 -0.02 -0.02 -0.01 -0.00 -0.00 -0.00 -0.01 0.01 28 6 0.02 0.00 0.00 -0.01 -0.00 -0.00 0.00 0.00 -0.00 29 6 0.01 0.00 0.00 0.11 0.02 0.02 -0.00 0.02 0.00 30 6 -0.01 -0.00 -0.00 -0.12 -0.02 -0.02 0.00 0.00 0.00 31 6 -0.01 -0.00 -0.00 0.01 0.00 0.00 -0.00 -0.00 -0.00 32 1 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.03 0.09 0.03 33 1 0.00 0.00 0.00 0.00 -0.00 -0.00 0.01 -0.02 -0.03 34 1 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.11 0.01 -0.15 35 1 0.00 0.00 -0.00 0.00 0.00 0.00 0.12 -0.04 -0.01 36 1 0.01 0.00 0.00 0.00 -0.00 -0.00 0.24 0.04 0.07 37 1 -0.02 -0.01 0.00 -0.01 -0.00 -0.00 -0.00 0.01 -0.02 38 1 -0.64 -0.09 -0.12 -0.00 0.00 -0.00 0.00 -0.00 -0.00 39 1 0.71 0.09 0.14 -0.00 -0.00 -0.00 -0.00 -0.01 0.02 40 1 0.02 0.00 0.01 -0.63 -0.08 -0.13 0.00 0.02 0.01 41 1 -0.01 -0.00 -0.01 0.73 0.09 0.14 -0.01 0.00 -0.00 42 1 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.07 0.31 43 1 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.26 -0.18 -0.25 70 71 72 A A A Frequencies -- 1022.0081 1032.3683 1035.6498 Red. masses -- 3.5568 3.8700 3.0846 Frc consts -- 2.1889 2.4302 1.9493 IR Inten -- 128.3859 876.2715 59.5460 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 -0.00 -0.00 2 9 0.02 0.02 0.02 0.02 0.02 0.03 0.00 0.00 0.00 3 9 0.01 0.01 0.01 0.04 0.04 0.04 0.00 0.00 0.00 4 8 -0.00 0.14 0.00 0.00 -0.02 -0.00 -0.00 0.01 -0.00 5 1 0.08 -0.24 -0.02 -0.02 0.08 0.13 -0.00 0.02 -0.00 6 7 0.00 0.02 -0.00 -0.00 -0.03 0.01 -0.00 -0.03 0.01 7 7 -0.01 -0.16 0.05 0.01 0.17 -0.04 0.01 0.16 -0.03 8 7 0.03 0.06 -0.01 -0.01 -0.03 -0.01 0.00 -0.02 -0.01 9 7 0.01 -0.06 -0.04 -0.01 0.04 0.01 0.00 -0.04 0.00 10 7 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.01 11 6 0.00 0.00 -0.02 -0.01 0.01 0.04 -0.01 0.01 0.05 12 6 -0.01 0.04 0.00 0.01 -0.11 -0.02 0.01 -0.13 -0.02 13 6 0.05 0.09 -0.07 -0.01 0.02 0.03 -0.01 0.05 0.01 14 6 -0.15 -0.18 0.18 0.03 0.04 -0.10 -0.01 -0.03 0.05 15 6 0.04 -0.05 -0.01 0.05 -0.14 0.09 0.01 -0.00 -0.01 16 6 -0.04 0.11 -0.04 -0.04 0.22 -0.07 -0.01 0.01 -0.01 17 6 -0.02 -0.00 -0.03 -0.03 -0.00 -0.04 -0.00 -0.00 -0.01 18 6 0.04 -0.11 0.04 0.03 -0.18 0.06 0.01 -0.02 0.01 19 6 -0.01 0.05 -0.02 -0.01 0.10 -0.03 -0.00 0.01 -0.00 20 6 -0.03 -0.03 -0.02 -0.05 -0.12 -0.04 -0.00 -0.00 -0.00 21 6 0.05 -0.04 -0.02 -0.02 0.03 0.02 0.02 -0.02 -0.01 22 6 -0.01 0.06 -0.01 0.00 -0.04 -0.01 -0.00 0.02 0.00 23 6 -0.01 0.02 0.03 -0.00 -0.05 0.03 -0.00 0.04 0.01 24 6 0.00 -0.00 -0.00 -0.00 0.02 -0.00 -0.00 -0.01 0.00 25 6 0.00 0.00 -0.01 -0.00 0.01 0.01 0.01 -0.01 -0.02 26 6 0.00 -0.01 0.00 0.01 -0.06 0.01 -0.02 0.17 -0.04 27 6 -0.00 0.00 0.00 -0.00 0.06 -0.03 0.01 -0.16 0.08 28 6 -0.00 0.00 0.00 -0.00 0.00 0.01 0.01 -0.01 -0.03 29 6 -0.00 -0.00 0.00 0.01 -0.07 0.01 -0.02 0.17 -0.04 30 6 0.00 0.00 -0.00 -0.00 0.05 -0.03 0.01 -0.15 0.08 31 6 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 32 1 -0.03 0.20 0.09 0.01 -0.20 -0.06 0.00 -0.18 -0.06 33 1 -0.02 0.06 0.04 0.00 -0.18 -0.12 0.00 -0.21 -0.13 34 1 -0.01 0.11 -0.25 -0.13 0.23 -0.36 -0.01 0.01 -0.05 35 1 -0.09 -0.26 0.04 -0.09 -0.51 -0.06 -0.01 -0.04 0.01 36 1 -0.10 -0.01 -0.50 0.06 0.02 0.18 -0.02 -0.01 -0.17 37 1 -0.02 0.08 0.11 -0.01 -0.06 0.02 -0.01 0.07 0.05 38 1 -0.01 -0.02 0.04 -0.01 -0.08 0.11 0.03 0.22 -0.31 39 1 0.00 0.01 0.01 -0.02 0.13 0.03 0.07 -0.38 -0.10 40 1 -0.00 -0.00 0.01 -0.01 -0.08 0.08 0.04 0.23 -0.30 41 1 -0.00 0.01 0.00 -0.02 0.14 0.05 0.07 -0.41 -0.13 42 1 0.16 0.01 0.18 0.02 0.01 0.05 0.10 0.01 0.11 43 1 0.07 -0.19 -0.36 -0.17 -0.01 0.12 -0.11 -0.05 -0.01 73 74 75 A A A Frequencies -- 1036.7851 1091.6585 1138.8342 Red. masses -- 3.6513 2.0693 1.3361 Frc consts -- 2.3124 1.4529 1.0210 IR Inten -- 277.1387 21.7699 17.9703 Atom AN X Y Z X Y Z X Y Z 1 16 -0.00 -0.00 0.01 -0.00 0.01 0.00 -0.00 0.00 0.00 2 9 -0.00 -0.01 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 3 9 -0.02 -0.02 -0.02 0.00 0.00 0.00 -0.00 -0.00 -0.00 4 8 -0.00 0.02 -0.00 0.00 -0.01 0.01 -0.00 0.00 -0.00 5 1 -0.00 0.02 -0.07 -0.01 0.04 0.02 0.00 -0.01 -0.00 6 7 -0.00 -0.04 0.02 -0.00 0.00 -0.00 -0.00 -0.00 0.00 7 7 0.01 0.21 -0.04 0.00 -0.00 -0.00 0.00 -0.00 0.00 8 7 0.02 -0.03 -0.02 -0.01 -0.01 0.00 0.00 0.00 -0.00 9 7 0.01 -0.04 -0.03 -0.00 -0.12 0.05 -0.00 0.03 -0.01 10 7 0.00 -0.00 -0.01 0.00 -0.00 -0.01 0.00 -0.00 -0.00 11 6 -0.01 0.02 0.07 0.00 -0.00 -0.00 -0.00 0.00 0.00 12 6 0.01 -0.19 -0.03 0.00 0.02 0.00 -0.00 -0.00 -0.00 13 6 -0.02 0.09 0.00 0.00 -0.01 0.01 -0.00 0.00 -0.00 14 6 -0.02 -0.06 0.17 0.01 0.02 -0.07 -0.00 -0.00 0.01 15 6 -0.02 0.07 -0.07 0.00 -0.01 0.01 0.00 0.00 0.00 16 6 0.00 -0.10 0.02 0.00 0.01 0.00 -0.00 -0.00 -0.00 17 6 0.01 0.00 0.01 0.00 0.00 0.00 -0.00 0.00 -0.00 18 6 -0.00 0.06 -0.01 -0.00 -0.00 -0.00 0.00 -0.00 0.00 19 6 0.00 -0.04 0.01 0.00 0.01 -0.00 -0.00 0.00 -0.00 20 6 0.02 0.07 0.02 -0.00 -0.01 -0.00 0.00 0.00 0.00 21 6 0.03 -0.05 -0.03 -0.01 -0.02 0.02 0.00 0.01 -0.01 22 6 -0.00 0.06 -0.00 -0.02 0.05 0.06 0.01 -0.02 -0.02 23 6 -0.00 0.02 -0.01 0.00 0.11 -0.04 0.00 -0.02 -0.01 24 6 0.00 -0.02 -0.00 0.02 -0.07 -0.08 -0.00 -0.01 0.01 25 6 -0.00 0.00 0.00 0.03 -0.06 -0.13 -0.01 -0.03 0.05 26 6 0.01 -0.11 0.03 0.00 -0.02 0.01 -0.02 0.06 0.04 27 6 -0.00 0.09 -0.05 -0.00 -0.03 0.04 0.01 0.03 -0.08 28 6 -0.00 0.01 0.02 -0.00 -0.01 0.01 0.00 -0.04 0.02 29 6 0.01 -0.10 0.03 -0.02 0.07 0.04 -0.01 0.03 0.05 30 6 -0.00 0.10 -0.05 0.00 0.04 -0.04 0.01 0.01 -0.07 31 6 0.00 -0.00 -0.00 0.00 0.00 -0.01 -0.00 0.01 -0.01 32 1 -0.00 -0.24 -0.07 0.00 -0.00 -0.00 -0.00 0.00 0.00 33 1 0.00 -0.29 -0.19 -0.00 0.02 0.02 0.00 -0.00 -0.00 34 1 0.05 -0.10 0.10 -0.00 0.01 0.01 -0.01 -0.00 -0.01 35 1 0.03 0.22 0.06 -0.01 -0.03 -0.02 -0.00 -0.00 -0.00 36 1 -0.06 -0.03 -0.36 0.01 -0.02 0.03 -0.01 0.00 0.02 37 1 0.00 0.05 0.02 -0.16 0.59 0.58 0.00 -0.02 -0.02 38 1 -0.02 -0.15 0.22 -0.07 -0.08 0.31 -0.06 0.02 0.32 39 1 -0.04 0.24 0.07 0.01 -0.05 0.02 0.09 -0.24 -0.31 40 1 -0.03 -0.14 0.21 -0.05 0.05 0.21 -0.10 -0.06 0.53 41 1 -0.04 0.26 0.08 -0.02 0.13 0.02 0.14 -0.44 -0.44 42 1 0.18 0.00 0.18 -0.01 0.00 -0.04 -0.00 -0.00 0.01 43 1 -0.11 -0.09 -0.08 -0.03 0.02 0.07 0.01 -0.00 -0.01 76 77 78 A A A Frequencies -- 1156.4567 1162.7494 1176.7126 Red. masses -- 1.9205 1.8876 1.9050 Frc consts -- 1.5133 1.5036 1.5542 IR Inten -- 62.8815 33.5987 239.9327 Atom AN X Y Z X Y Z X Y Z 1 16 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 2 9 0.00 0.01 0.01 0.00 0.00 0.00 0.03 0.03 0.04 3 9 -0.00 0.00 -0.00 0.00 0.00 0.00 0.04 0.04 0.05 4 8 0.00 0.06 0.01 -0.00 0.00 0.00 0.00 -0.01 -0.00 5 1 0.04 -0.12 -0.02 0.00 -0.02 -0.00 -0.01 0.06 -0.04 6 7 -0.00 0.01 0.02 0.00 -0.09 -0.02 -0.00 0.00 -0.00 7 7 -0.00 -0.03 0.03 0.00 0.01 -0.01 0.00 0.00 -0.00 8 7 0.00 0.10 -0.06 0.01 -0.02 -0.07 0.00 -0.01 0.01 9 7 -0.01 0.02 0.03 -0.00 0.00 0.00 0.00 0.00 -0.00 10 7 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 11 6 -0.01 -0.02 0.03 0.02 0.17 -0.08 0.00 -0.00 -0.00 12 6 0.00 -0.10 -0.03 -0.02 -0.14 0.07 0.00 0.01 0.00 13 6 0.03 0.02 0.02 -0.01 0.01 0.06 -0.00 -0.01 -0.01 14 6 0.02 -0.12 -0.12 0.00 -0.01 -0.01 0.01 0.03 0.03 15 6 -0.03 0.00 -0.02 -0.00 0.00 -0.00 -0.02 -0.02 -0.03 16 6 0.01 -0.00 0.01 0.00 -0.00 0.00 0.02 0.04 0.02 17 6 -0.00 -0.01 -0.01 -0.00 -0.00 -0.00 -0.05 -0.06 -0.08 18 6 -0.01 0.02 -0.01 -0.00 0.00 0.00 0.03 -0.00 0.04 19 6 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.02 -0.01 -0.03 20 6 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.12 -0.10 -0.15 21 6 -0.02 0.07 0.04 0.00 0.00 0.00 0.00 -0.00 0.01 22 6 0.00 -0.05 0.00 0.00 -0.00 -0.00 -0.00 -0.01 0.01 23 6 0.00 0.01 -0.01 0.00 0.00 -0.00 0.00 -0.01 0.00 24 6 0.00 -0.00 -0.01 0.00 0.00 -0.00 0.00 0.01 -0.00 25 6 0.00 -0.01 -0.02 0.00 -0.00 -0.00 -0.00 0.00 -0.00 26 6 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 27 6 -0.00 -0.00 0.01 -0.00 -0.00 0.00 0.00 -0.00 -0.00 28 6 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 29 6 -0.00 0.01 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 30 6 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 31 6 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 32 1 -0.02 0.00 0.05 -0.01 0.56 0.10 0.00 -0.01 -0.00 33 1 0.02 -0.25 -0.27 -0.08 0.23 0.72 -0.00 0.02 0.01 34 1 0.11 -0.00 0.24 0.01 -0.00 0.02 0.29 0.04 0.54 35 1 0.02 0.08 0.00 0.01 0.02 0.01 0.23 0.60 0.28 36 1 -0.04 0.05 0.32 -0.01 0.00 0.02 0.04 0.02 -0.18 37 1 -0.00 0.01 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.01 38 1 -0.00 -0.01 0.02 -0.00 -0.00 0.00 -0.01 -0.00 0.03 39 1 -0.00 0.00 0.01 -0.00 0.00 0.00 0.00 -0.02 -0.01 40 1 -0.00 0.01 0.01 -0.00 0.00 0.00 -0.00 0.00 -0.00 41 1 -0.01 0.03 0.02 -0.00 0.00 0.00 0.00 -0.00 -0.00 42 1 -0.43 0.06 0.49 -0.09 0.02 0.13 0.01 -0.00 -0.05 43 1 0.29 -0.06 -0.27 -0.00 0.01 0.06 -0.04 -0.02 0.02 79 80 81 A A A Frequencies -- 1201.4771 1205.6174 1222.7706 Red. masses -- 1.2160 1.4695 1.4907 Frc consts -- 1.0343 1.2585 1.3132 IR Inten -- 6.9485 9.7956 21.9680 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 2 9 0.00 0.00 0.00 0.01 0.01 0.02 -0.00 -0.00 -0.00 3 9 0.00 0.00 -0.00 -0.01 0.00 -0.01 0.00 0.00 0.00 4 8 0.00 0.00 0.00 0.01 0.01 -0.00 0.00 -0.02 -0.00 5 1 -0.00 0.02 -0.00 -0.02 0.14 -0.05 -0.01 0.02 -0.01 6 7 0.00 0.00 -0.00 0.00 0.00 -0.01 -0.01 -0.10 0.05 7 7 -0.00 0.00 0.00 -0.00 0.01 -0.00 0.02 0.00 -0.09 8 7 -0.00 -0.00 -0.00 -0.00 -0.03 0.01 -0.02 0.04 0.07 9 7 0.00 -0.02 0.00 0.00 0.00 -0.01 0.00 -0.00 -0.00 10 7 -0.01 0.01 0.03 0.00 -0.00 -0.00 -0.00 0.00 0.00 11 6 0.00 -0.00 -0.00 0.00 -0.00 -0.01 -0.00 0.05 0.01 12 6 -0.00 0.00 0.00 -0.00 0.02 0.01 0.00 0.02 0.01 13 6 0.00 0.00 0.00 -0.00 0.01 0.00 0.01 -0.04 -0.04 14 6 0.00 -0.00 -0.01 0.01 -0.04 0.01 -0.00 0.05 0.02 15 6 -0.00 -0.00 -0.00 -0.05 -0.02 -0.07 -0.01 0.00 -0.01 16 6 0.00 0.00 -0.00 0.00 0.03 -0.01 -0.00 0.01 -0.00 17 6 -0.00 -0.00 -0.00 -0.03 -0.00 -0.04 0.00 0.01 0.00 18 6 -0.00 0.00 -0.00 -0.04 0.03 -0.06 -0.00 0.00 -0.00 19 6 0.00 0.00 0.00 0.04 0.06 0.05 0.01 0.00 0.01 20 6 0.00 -0.01 0.00 0.04 -0.07 0.07 -0.00 -0.02 0.00 21 6 -0.00 -0.01 0.01 -0.00 0.01 0.01 0.00 -0.02 -0.01 22 6 -0.00 0.01 0.01 -0.00 -0.01 0.01 -0.00 0.01 -0.00 23 6 -0.00 0.01 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 24 6 0.01 -0.00 -0.03 -0.00 0.00 0.00 0.00 -0.00 0.00 25 6 0.00 0.01 -0.01 0.00 -0.00 -0.00 -0.00 0.00 0.01 26 6 0.01 0.02 -0.05 -0.00 -0.00 0.00 -0.00 0.00 0.00 27 6 -0.01 0.03 0.03 0.00 -0.00 -0.00 0.00 0.00 -0.00 28 6 0.02 -0.02 -0.08 -0.00 0.00 0.01 0.00 -0.00 -0.01 29 6 -0.00 -0.02 0.03 -0.00 0.00 0.00 0.00 -0.00 -0.00 30 6 0.00 -0.04 0.01 0.00 0.00 -0.00 -0.00 -0.00 0.00 31 6 -0.00 0.00 0.01 0.00 -0.00 -0.00 -0.00 0.00 0.00 32 1 0.00 -0.00 -0.00 0.01 -0.06 -0.04 -0.05 0.67 0.32 33 1 -0.00 0.00 0.00 -0.01 0.07 0.08 0.06 -0.30 -0.53 34 1 0.02 0.00 0.05 0.34 0.03 0.64 0.03 0.01 0.06 35 1 -0.01 -0.02 -0.01 -0.23 -0.49 -0.25 -0.04 -0.11 -0.04 36 1 -0.00 -0.01 0.01 -0.00 0.02 -0.04 -0.00 -0.02 -0.01 37 1 -0.01 0.04 0.05 0.01 -0.03 -0.04 -0.01 0.02 0.03 38 1 0.06 0.08 -0.41 -0.00 -0.01 0.03 -0.00 0.00 -0.01 39 1 -0.15 0.51 0.42 0.01 -0.04 -0.03 0.00 0.00 -0.00 40 1 -0.07 -0.11 0.45 0.00 0.01 -0.02 0.00 -0.00 -0.01 41 1 0.07 -0.29 -0.18 -0.00 0.01 0.00 -0.00 -0.00 0.00 42 1 0.00 0.00 -0.00 0.13 -0.02 -0.07 -0.04 -0.02 -0.05 43 1 -0.01 0.00 0.01 -0.06 0.00 0.04 0.06 0.03 -0.03 82 83 84 A A A Frequencies -- 1237.4496 1240.7668 1244.3735 Red. masses -- 3.5879 3.8072 2.8673 Frc consts -- 3.2370 3.4533 2.6159 IR Inten -- 127.8177 84.1508 19.3311 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 -0.01 -0.01 -0.00 0.00 0.00 -0.00 0.00 0.01 2 9 0.01 0.01 0.01 0.05 0.06 0.07 0.03 0.03 0.04 3 9 -0.01 -0.01 -0.01 -0.03 -0.03 -0.04 -0.01 -0.01 -0.02 4 8 0.00 0.03 0.01 -0.00 0.05 0.00 -0.00 -0.02 -0.00 5 1 0.00 0.05 0.02 0.02 -0.03 0.02 0.00 -0.07 -0.01 6 7 -0.00 -0.03 0.00 0.00 -0.04 -0.01 -0.00 0.02 0.01 7 7 0.01 0.02 -0.03 0.01 0.03 -0.04 -0.00 -0.02 0.02 8 7 -0.02 -0.04 0.05 -0.02 -0.07 0.07 0.01 0.04 -0.04 9 7 -0.00 -0.01 0.02 -0.01 0.03 0.02 0.02 -0.06 -0.06 10 7 0.02 -0.04 -0.10 -0.01 0.02 0.05 0.01 -0.02 -0.05 11 6 0.00 0.01 -0.01 0.00 0.02 -0.01 -0.00 -0.01 0.01 12 6 -0.00 0.04 0.02 -0.00 0.06 0.02 0.00 -0.03 -0.01 13 6 0.01 0.02 -0.02 0.01 0.05 -0.03 -0.01 -0.02 0.01 14 6 -0.00 -0.09 -0.07 -0.01 -0.15 -0.06 -0.01 0.10 0.03 15 6 0.02 -0.02 0.03 0.07 -0.06 0.11 0.04 -0.03 0.05 16 6 0.00 -0.01 0.00 -0.02 -0.05 -0.02 -0.02 -0.02 -0.03 17 6 -0.02 -0.03 -0.02 -0.10 -0.15 -0.14 -0.06 -0.08 -0.09 18 6 -0.01 -0.01 -0.01 -0.06 -0.04 -0.08 -0.03 -0.01 -0.04 19 6 -0.01 0.02 -0.02 -0.02 0.11 -0.04 0.00 0.07 -0.01 20 6 0.02 0.04 0.02 0.11 0.10 0.13 0.05 0.00 0.07 21 6 -0.01 0.04 0.03 -0.01 0.05 0.01 0.00 -0.10 -0.00 22 6 -0.01 -0.04 0.04 0.01 -0.04 -0.03 -0.00 0.16 -0.02 23 6 -0.03 0.08 0.09 0.00 0.00 -0.02 0.01 -0.07 -0.05 24 6 -0.01 0.03 0.02 0.00 -0.02 0.01 0.01 0.01 -0.04 25 6 0.03 -0.04 -0.14 -0.00 -0.02 0.02 -0.03 0.08 0.11 26 6 0.03 -0.09 -0.08 -0.01 0.05 0.03 0.01 -0.05 -0.02 27 6 -0.02 0.01 0.10 0.01 -0.01 -0.03 -0.00 0.02 -0.01 28 6 -0.07 0.10 0.27 0.03 -0.05 -0.13 -0.03 0.04 0.13 29 6 -0.02 0.05 0.08 0.01 -0.00 -0.03 0.00 -0.04 0.01 30 6 0.02 0.01 -0.12 -0.01 -0.01 0.04 -0.00 0.02 -0.01 31 6 0.01 -0.01 -0.04 -0.00 0.01 0.02 0.00 -0.01 -0.02 32 1 -0.00 0.13 0.05 -0.00 0.14 0.04 0.00 -0.07 -0.02 33 1 0.00 -0.01 -0.07 0.00 0.01 -0.06 0.00 -0.01 0.02 34 1 -0.04 -0.02 -0.07 -0.02 -0.06 -0.02 0.06 -0.02 0.09 35 1 0.07 0.20 0.06 0.14 0.54 0.14 0.01 0.14 0.01 36 1 0.04 0.06 -0.11 -0.04 0.03 0.25 -0.10 -0.15 0.41 37 1 0.12 -0.32 -0.44 -0.01 0.05 0.04 -0.08 0.21 0.34 38 1 0.07 -0.07 -0.31 -0.04 0.02 0.19 0.05 -0.00 -0.28 39 1 -0.02 -0.01 0.11 0.01 0.00 -0.03 0.01 -0.03 -0.04 40 1 -0.02 0.07 0.05 -0.01 -0.03 0.08 0.07 0.02 -0.34 41 1 0.09 -0.22 -0.33 -0.06 0.19 0.21 0.09 -0.30 -0.27 42 1 0.17 -0.01 -0.09 0.33 -0.02 -0.15 -0.14 0.01 0.07 43 1 -0.17 -0.02 0.08 -0.24 -0.03 0.09 0.14 0.03 -0.06 85 86 87 A A A Frequencies -- 1259.1391 1272.8255 1303.9898 Red. masses -- 2.5851 3.3364 1.9482 Frc consts -- 2.4148 3.1847 1.9518 IR Inten -- 30.9140 210.8852 113.5421 Atom AN X Y Z X Y Z X Y Z 1 16 -0.00 0.01 0.02 0.00 -0.00 -0.01 0.00 -0.01 -0.00 2 9 -0.02 -0.02 -0.03 -0.02 -0.02 -0.03 -0.00 -0.00 -0.00 3 9 0.01 0.01 0.01 0.01 0.01 0.01 0.01 0.01 0.01 4 8 0.00 0.03 0.00 0.02 0.03 0.01 -0.04 0.02 -0.00 5 1 0.00 0.03 0.01 -0.03 0.24 0.02 0.07 -0.50 -0.05 6 7 0.00 -0.02 -0.01 0.00 -0.02 -0.01 0.00 -0.07 -0.01 7 7 0.00 0.03 -0.02 0.00 0.03 -0.02 -0.01 0.02 0.05 8 7 -0.02 -0.06 0.06 -0.02 -0.06 0.05 -0.01 -0.03 0.09 9 7 -0.01 0.07 0.04 0.03 -0.12 -0.11 -0.01 0.02 0.03 10 7 0.01 -0.01 -0.03 -0.00 0.01 0.02 0.00 -0.00 -0.00 11 6 0.00 0.01 -0.02 0.00 0.01 -0.01 0.02 0.07 -0.09 12 6 -0.00 0.04 0.02 -0.00 0.04 0.02 0.00 0.03 0.00 13 6 0.01 0.04 -0.02 0.02 0.03 -0.02 -0.01 0.02 -0.04 14 6 0.02 -0.15 -0.02 0.01 -0.16 -0.09 0.07 0.01 0.07 15 6 -0.03 0.01 -0.04 -0.04 0.00 -0.05 -0.01 0.00 -0.01 16 6 0.02 0.01 0.02 0.02 0.02 0.03 -0.00 0.01 -0.00 17 6 0.04 0.05 0.06 0.05 0.06 0.07 0.00 0.01 0.00 18 6 0.02 0.01 0.03 0.02 0.00 0.03 0.01 0.01 0.02 19 6 -0.00 -0.05 -0.00 -0.01 -0.05 -0.01 -0.00 -0.00 -0.01 20 6 -0.03 0.01 -0.05 -0.04 0.01 -0.06 -0.02 -0.03 -0.03 21 6 -0.01 0.08 -0.00 -0.04 -0.05 0.11 0.01 -0.04 -0.08 22 6 0.02 -0.11 -0.03 -0.02 0.21 0.06 0.02 0.05 -0.08 23 6 0.03 -0.05 -0.11 -0.00 -0.05 0.03 -0.01 0.05 0.03 24 6 0.01 -0.08 -0.03 0.00 0.13 -0.05 -0.01 -0.05 0.05 25 6 -0.03 0.04 0.13 -0.01 0.08 -0.00 0.01 -0.06 -0.02 26 6 0.01 -0.01 -0.03 -0.01 -0.01 0.04 0.00 0.01 -0.01 27 6 -0.00 0.02 -0.02 0.01 -0.01 -0.02 -0.00 0.01 0.02 28 6 -0.02 0.01 0.08 0.01 -0.01 -0.05 -0.00 0.01 0.01 29 6 0.01 -0.04 -0.01 0.00 -0.02 -0.00 -0.00 0.02 -0.00 30 6 -0.01 0.04 0.01 -0.00 -0.02 0.03 0.00 -0.00 -0.02 31 6 0.00 -0.00 -0.01 -0.00 -0.00 0.01 0.00 -0.00 -0.00 32 1 0.00 0.03 -0.01 0.00 0.04 0.00 0.03 -0.20 -0.24 33 1 -0.01 0.04 0.02 -0.01 0.03 -0.00 0.01 0.00 -0.04 34 1 -0.01 0.02 -0.01 0.01 0.02 0.03 0.04 0.01 0.06 35 1 0.01 -0.02 0.02 0.03 0.03 0.05 -0.00 -0.05 -0.01 36 1 -0.01 0.07 0.07 -0.13 -0.11 0.66 -0.16 -0.12 0.61 37 1 -0.14 0.44 0.54 0.05 -0.22 -0.17 0.01 -0.02 -0.07 38 1 0.05 0.05 -0.36 -0.05 -0.05 0.30 0.03 0.03 -0.16 39 1 0.00 0.03 -0.01 0.01 -0.03 -0.04 0.01 -0.05 -0.03 40 1 0.05 0.01 -0.28 0.02 -0.01 -0.07 -0.03 -0.01 0.18 41 1 0.04 -0.14 -0.14 0.03 -0.14 -0.07 -0.04 0.16 0.11 42 1 0.22 -0.01 -0.08 0.16 -0.00 -0.06 -0.00 -0.01 0.06 43 1 -0.16 -0.05 0.03 -0.17 -0.07 0.03 0.05 -0.04 -0.15 88 89 90 A A A Frequencies -- 1309.5625 1324.9050 1333.9201 Red. masses -- 2.5374 1.3979 1.7548 Frc consts -- 2.5638 1.4457 1.8397 IR Inten -- 9.9970 82.5270 69.0252 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 2 9 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 3 9 0.00 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 4 8 -0.03 0.02 -0.00 0.04 -0.02 -0.00 0.04 -0.02 -0.01 5 1 0.05 -0.37 -0.04 -0.08 0.56 0.04 -0.07 0.50 0.04 6 7 0.01 0.15 -0.04 -0.00 -0.00 0.01 0.00 0.02 -0.01 7 7 0.03 -0.01 -0.16 -0.00 -0.01 0.01 0.00 0.00 -0.02 8 7 0.01 -0.04 -0.06 0.01 0.02 -0.03 0.02 -0.00 -0.01 9 7 -0.00 0.02 0.01 0.01 0.01 -0.04 -0.02 0.02 0.09 10 7 0.00 -0.00 -0.00 0.00 0.00 -0.01 0.00 -0.00 0.00 11 6 -0.03 -0.14 0.18 -0.00 0.00 0.00 -0.00 -0.02 0.02 12 6 -0.00 -0.02 0.02 0.00 -0.01 -0.01 -0.00 -0.01 0.01 13 6 0.00 0.02 0.02 0.00 -0.01 0.02 -0.05 -0.00 0.04 14 6 0.05 -0.02 0.05 -0.08 -0.02 -0.00 -0.09 -0.02 0.04 15 6 -0.01 -0.00 -0.01 -0.00 -0.02 -0.00 -0.01 -0.02 -0.01 16 6 -0.00 0.00 -0.00 0.01 0.01 0.01 0.01 0.01 0.01 17 6 0.00 0.01 0.00 0.01 0.01 0.01 0.01 0.01 0.01 18 6 0.01 0.01 0.01 -0.00 -0.01 -0.00 0.00 -0.01 0.00 19 6 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.01 20 6 -0.01 -0.01 -0.02 -0.00 0.01 -0.00 -0.01 0.00 -0.01 21 6 0.01 -0.02 -0.04 0.01 -0.01 0.01 0.03 -0.01 -0.06 22 6 0.01 0.03 -0.04 -0.00 0.03 -0.01 0.03 -0.01 -0.12 23 6 -0.01 0.03 0.02 -0.00 0.02 0.01 -0.00 0.01 0.01 24 6 -0.00 -0.04 0.03 0.00 -0.04 0.01 -0.01 0.00 0.04 25 6 0.01 -0.04 -0.00 0.00 -0.07 0.05 0.01 -0.00 -0.05 26 6 0.00 0.00 -0.00 -0.00 -0.00 0.02 0.01 0.01 -0.04 27 6 -0.00 0.01 0.01 -0.01 0.02 0.01 0.00 -0.00 0.00 28 6 -0.00 0.01 0.00 -0.01 0.07 -0.01 0.00 -0.07 0.03 29 6 -0.00 0.01 -0.00 0.00 0.00 -0.02 -0.01 0.02 0.01 30 6 0.00 -0.00 -0.01 0.01 -0.02 -0.02 -0.00 0.02 0.01 31 6 0.00 -0.00 -0.00 0.00 -0.01 0.00 -0.00 0.01 -0.00 32 1 -0.07 0.36 0.45 -0.00 0.01 0.01 -0.01 0.04 0.05 33 1 -0.03 0.12 0.25 -0.00 -0.01 -0.01 -0.01 0.01 0.05 34 1 0.03 0.01 0.05 -0.00 0.01 -0.01 0.01 0.01 0.01 35 1 0.00 -0.04 -0.00 0.01 0.05 0.03 0.01 0.05 0.03 36 1 -0.09 -0.06 0.35 -0.03 -0.02 0.13 -0.09 -0.06 0.34 37 1 0.01 -0.00 -0.03 -0.01 0.03 0.03 0.00 -0.01 -0.02 38 1 0.02 0.03 -0.13 0.08 0.08 -0.46 -0.05 -0.05 0.30 39 1 0.01 -0.05 -0.04 0.08 -0.27 -0.22 -0.07 0.23 0.19 40 1 -0.02 -0.01 0.12 -0.06 -0.07 0.36 0.03 0.07 -0.21 41 1 -0.03 0.11 0.08 -0.07 0.26 0.20 0.03 -0.10 -0.10 42 1 -0.00 0.01 0.05 0.04 -0.00 -0.08 0.23 -0.04 -0.13 43 1 -0.26 0.01 0.22 0.08 0.01 -0.02 0.37 0.02 -0.26 91 92 93 A A A Frequencies -- 1346.1689 1359.5546 1368.4415 Red. masses -- 1.5717 2.1338 4.9437 Frc consts -- 1.6781 2.3238 5.4545 IR Inten -- 117.9952 35.8094 190.8490 Atom AN X Y Z X Y Z X Y Z 1 16 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 2 9 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.01 3 9 -0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 -0.01 4 8 -0.02 0.01 0.01 -0.03 0.03 0.00 0.01 -0.01 -0.01 5 1 0.03 -0.22 -0.00 0.05 -0.33 -0.03 -0.02 0.12 0.01 6 7 0.01 0.03 -0.06 -0.02 -0.04 0.10 0.00 0.00 -0.01 7 7 0.01 0.03 -0.05 -0.01 -0.03 0.06 0.00 -0.00 -0.01 8 7 0.01 -0.06 0.07 0.04 0.07 -0.17 -0.01 -0.00 0.03 9 7 0.00 -0.02 0.00 -0.01 -0.01 0.03 -0.05 -0.06 0.25 10 7 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.01 11 6 -0.00 -0.02 0.02 0.00 0.02 0.00 0.00 0.00 -0.00 12 6 -0.01 -0.00 0.05 0.01 0.01 -0.06 0.00 0.00 -0.00 13 6 -0.10 0.02 0.03 -0.10 -0.00 0.12 0.07 -0.00 -0.06 14 6 0.03 0.03 -0.06 0.06 -0.04 -0.01 -0.03 0.01 0.08 15 6 0.00 0.02 0.01 -0.01 -0.01 -0.01 0.00 -0.01 0.00 16 6 -0.00 0.00 -0.01 0.00 0.00 -0.00 -0.00 -0.03 0.00 17 6 0.00 -0.02 0.01 0.01 0.01 0.01 -0.01 0.05 -0.03 18 6 -0.00 0.01 -0.00 0.00 -0.00 0.01 -0.00 -0.02 -0.00 19 6 -0.00 0.00 -0.00 -0.01 -0.01 -0.01 0.01 -0.02 0.02 20 6 0.00 -0.02 0.01 -0.00 0.00 -0.00 0.00 0.05 -0.01 21 6 -0.01 0.00 0.03 -0.00 0.00 0.00 0.01 0.00 -0.06 22 6 -0.01 -0.01 0.03 0.01 -0.00 -0.02 0.04 -0.07 -0.16 23 6 0.00 -0.03 -0.01 0.00 -0.02 -0.01 0.02 -0.12 -0.05 24 6 0.00 0.05 -0.03 -0.00 0.04 -0.01 -0.00 0.23 -0.06 25 6 -0.00 0.02 0.01 -0.00 0.02 -0.01 -0.00 0.17 -0.10 26 6 -0.00 -0.02 0.02 0.00 -0.01 0.01 0.00 -0.08 0.04 27 6 -0.00 -0.01 0.01 -0.00 -0.01 0.01 0.00 -0.09 0.04 28 6 -0.00 0.06 -0.02 -0.00 0.03 -0.01 -0.02 0.24 -0.07 29 6 0.00 -0.01 -0.00 0.00 -0.01 0.00 0.00 -0.06 0.03 30 6 0.00 -0.02 -0.00 0.00 -0.01 -0.00 0.02 -0.11 -0.02 31 6 0.00 -0.01 0.00 0.00 -0.00 0.00 0.00 -0.03 0.01 32 1 -0.01 0.04 0.05 -0.00 0.05 0.02 0.01 -0.03 -0.02 33 1 -0.01 0.01 0.10 0.03 -0.08 -0.22 -0.01 0.03 0.04 34 1 -0.02 0.00 -0.02 0.02 0.01 0.04 0.03 -0.03 0.05 35 1 -0.00 0.01 -0.01 0.01 0.02 0.01 -0.02 -0.04 0.00 36 1 0.05 0.03 -0.19 -0.02 -0.01 0.05 -0.01 -0.01 0.05 37 1 -0.01 0.00 0.04 -0.01 0.00 0.03 -0.05 0.06 0.21 38 1 0.02 0.00 -0.10 0.00 -0.01 -0.01 -0.01 -0.10 0.10 39 1 0.04 -0.13 -0.09 0.01 -0.06 -0.03 0.07 -0.32 -0.13 40 1 -0.02 -0.04 0.14 -0.01 -0.02 0.07 -0.06 -0.14 0.42 41 1 -0.01 0.04 0.05 -0.00 0.00 0.02 -0.00 -0.04 0.05 42 1 0.29 -0.08 -0.00 0.65 -0.10 -0.47 -0.32 0.06 0.17 43 1 0.63 0.03 -0.54 0.00 0.15 0.20 -0.27 -0.06 0.16 94 95 96 A A A Frequencies -- 1387.9724 1399.0079 1407.7904 Red. masses -- 6.8349 8.5484 4.7912 Frc consts -- 7.7579 9.8576 5.5946 IR Inten -- 10.4911 434.5039 25.5926 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 -0.00 0.00 0.00 -0.01 0.00 -0.00 -0.00 2 9 0.01 -0.02 0.01 0.00 0.00 0.00 -0.00 -0.00 -0.00 3 9 -0.02 -0.03 -0.01 -0.00 -0.00 -0.00 0.00 0.00 0.00 4 8 -0.02 0.01 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 5 1 0.03 -0.20 -0.03 0.01 -0.06 0.01 0.00 -0.03 -0.00 6 7 0.00 0.01 -0.03 -0.00 -0.01 0.01 0.04 0.09 -0.22 7 7 -0.00 0.01 0.01 -0.00 0.00 0.00 -0.03 0.11 0.17 8 7 -0.00 0.01 0.02 -0.00 -0.01 -0.00 0.01 0.14 0.01 9 7 0.00 -0.01 -0.01 -0.02 -0.13 0.16 -0.00 0.00 0.01 10 7 0.00 -0.00 0.00 0.00 -0.01 -0.00 0.00 -0.00 -0.00 11 6 0.00 -0.02 -0.01 0.00 0.00 -0.00 0.03 -0.22 -0.21 12 6 -0.00 -0.01 0.03 0.00 0.01 -0.00 -0.05 -0.11 0.30 13 6 -0.02 -0.01 0.00 0.03 0.01 -0.02 0.01 -0.04 -0.01 14 6 0.02 0.05 -0.03 0.02 -0.01 0.01 0.01 -0.01 0.02 15 6 0.02 -0.29 0.07 0.00 0.10 -0.00 -0.00 0.01 -0.01 16 6 0.05 -0.11 0.09 -0.03 -0.00 -0.04 -0.00 0.01 -0.01 17 6 -0.11 0.36 -0.20 0.02 -0.06 0.03 0.01 -0.02 0.01 18 6 0.02 -0.18 0.04 -0.00 0.04 -0.01 0.00 0.01 0.00 19 6 0.05 -0.09 0.09 -0.00 -0.00 -0.01 -0.01 0.00 -0.01 20 6 -0.03 0.37 -0.12 0.01 -0.06 0.03 0.00 -0.02 0.00 21 6 -0.01 -0.02 0.03 -0.02 -0.02 0.06 -0.00 -0.00 -0.00 22 6 -0.00 0.01 0.00 0.02 0.01 -0.10 0.00 0.00 -0.01 23 6 -0.00 -0.00 0.01 0.01 -0.15 0.00 0.00 -0.00 -0.00 24 6 0.00 0.02 -0.01 -0.00 0.37 -0.13 -0.00 0.00 0.00 25 6 0.00 -0.07 0.03 0.02 -0.31 0.11 0.00 0.00 -0.00 26 6 0.00 0.02 -0.03 0.03 0.05 -0.19 0.00 -0.00 -0.00 27 6 -0.01 0.05 0.01 -0.06 0.23 0.15 -0.00 -0.00 0.00 28 6 0.00 -0.07 0.03 0.01 -0.28 0.11 -0.00 0.00 -0.00 29 6 0.01 0.02 -0.04 0.04 0.09 -0.26 -0.00 -0.00 0.00 30 6 -0.01 0.03 0.01 -0.04 0.14 0.09 0.00 -0.00 -0.00 31 6 -0.00 0.01 -0.00 -0.00 0.02 -0.01 0.00 -0.00 0.00 32 1 -0.00 0.02 0.00 0.00 -0.00 -0.01 -0.00 0.40 0.08 33 1 0.00 -0.04 -0.00 0.00 0.00 -0.02 0.02 -0.45 -0.21 34 1 0.26 -0.13 0.47 -0.04 -0.00 -0.07 -0.00 0.01 -0.01 35 1 0.03 -0.23 0.02 -0.04 0.00 -0.02 0.00 0.01 0.00 36 1 0.07 0.00 -0.16 0.04 0.00 -0.18 -0.01 -0.01 0.04 37 1 0.01 -0.02 -0.01 -0.02 -0.08 0.13 -0.00 0.00 0.00 38 1 0.01 0.03 -0.07 0.03 0.05 -0.19 -0.00 -0.00 0.00 39 1 0.00 0.02 -0.02 0.05 -0.14 -0.16 -0.00 -0.00 0.00 40 1 -0.00 0.02 -0.01 -0.05 -0.00 0.27 -0.00 -0.00 0.00 41 1 -0.01 0.05 0.02 -0.05 0.17 0.12 -0.00 0.00 0.00 42 1 0.04 -0.03 0.02 -0.10 0.02 0.07 0.12 0.01 -0.42 43 1 0.13 0.04 -0.08 -0.13 -0.02 0.08 -0.23 -0.05 0.15 97 98 99 A A A Frequencies -- 1422.3044 1442.1115 1459.7096 Red. masses -- 3.9139 1.3617 3.7078 Frc consts -- 4.6650 1.6685 4.6548 IR Inten -- 140.1284 53.9303 242.0682 Atom AN X Y Z X Y Z X Y Z 1 16 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 2 9 0.02 0.01 0.04 -0.00 -0.00 -0.00 0.02 0.03 0.03 3 9 0.01 -0.01 0.01 0.00 -0.00 0.00 0.01 0.01 0.01 4 8 0.01 -0.00 0.00 0.01 0.00 0.00 0.00 -0.00 0.00 5 1 -0.01 0.12 0.01 -0.00 0.04 0.00 -0.00 0.02 0.04 6 7 -0.00 -0.01 0.01 0.00 0.01 -0.02 0.00 0.00 -0.01 7 7 -0.00 0.01 0.00 0.00 -0.02 -0.00 -0.00 -0.00 0.00 8 7 0.01 -0.02 -0.02 -0.02 0.05 0.05 -0.01 0.02 0.01 9 7 -0.00 0.01 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.02 10 7 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 11 6 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 12 6 -0.00 0.01 0.00 0.00 -0.04 -0.01 0.00 -0.02 -0.00 13 6 0.00 0.03 0.04 -0.02 -0.04 -0.09 -0.02 -0.02 -0.03 14 6 -0.04 -0.05 -0.04 -0.02 -0.01 -0.00 -0.01 -0.04 -0.01 15 6 0.14 0.14 0.19 0.02 -0.00 0.03 -0.01 0.11 -0.03 16 6 -0.08 -0.12 -0.11 -0.02 -0.01 -0.04 0.10 -0.02 0.17 17 6 -0.09 -0.04 -0.14 0.01 0.01 0.01 -0.10 -0.11 -0.15 18 6 0.11 0.21 0.15 0.03 0.03 0.04 -0.06 0.02 -0.09 19 6 -0.05 -0.12 -0.05 -0.04 -0.02 -0.05 0.16 -0.01 0.25 20 6 -0.06 0.01 -0.09 0.00 0.00 0.01 -0.11 -0.02 -0.15 21 6 -0.00 0.01 0.01 -0.00 -0.00 0.00 0.00 0.01 -0.01 22 6 0.00 0.00 -0.01 0.00 0.00 -0.01 -0.00 0.00 0.02 23 6 -0.00 0.01 0.00 -0.00 0.00 0.00 0.00 -0.01 -0.01 24 6 0.00 -0.02 -0.00 0.00 -0.00 -0.01 -0.01 0.01 0.03 25 6 -0.00 0.01 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.01 26 6 -0.00 0.00 0.01 -0.00 -0.00 0.00 0.00 -0.00 -0.02 27 6 0.00 -0.01 -0.01 0.00 0.00 -0.00 -0.00 -0.00 0.01 28 6 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.01 29 6 -0.00 -0.00 0.01 -0.00 -0.00 0.00 0.00 0.00 -0.01 30 6 0.00 -0.00 -0.01 -0.00 0.00 0.00 -0.00 -0.00 0.00 31 6 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 32 1 -0.00 0.02 0.01 0.01 -0.05 -0.03 0.00 -0.01 -0.01 33 1 0.00 -0.00 -0.03 -0.01 -0.00 0.07 -0.00 -0.01 0.02 34 1 0.07 -0.15 0.13 0.06 -0.01 0.10 -0.32 -0.03 -0.56 35 1 -0.14 -0.66 -0.23 0.01 -0.05 0.00 -0.15 -0.19 -0.18 36 1 -0.01 0.00 0.07 0.00 -0.00 0.00 -0.03 -0.00 0.13 37 1 0.00 -0.00 -0.01 0.00 -0.00 -0.01 -0.01 0.01 0.03 38 1 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.01 -0.01 0.04 39 1 -0.00 0.01 0.01 0.00 -0.00 -0.00 -0.00 0.00 0.01 40 1 0.00 0.00 -0.02 0.00 0.00 -0.01 -0.01 -0.01 0.04 41 1 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.01 42 1 -0.06 0.10 -0.26 0.38 -0.25 0.47 0.24 -0.13 0.18 43 1 -0.07 -0.24 -0.16 0.15 0.58 0.40 0.07 0.27 0.19 100 101 102 A A A Frequencies -- 1462.5722 1474.0585 1477.7531 Red. masses -- 3.6973 3.1723 4.4469 Frc consts -- 4.6598 4.0612 5.7216 IR Inten -- 54.5547 35.1641 477.8158 Atom AN X Y Z X Y Z X Y Z 1 16 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.01 0.01 2 9 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 3 9 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 4 8 0.00 -0.00 -0.00 -0.01 0.00 0.00 0.00 0.00 -0.00 5 1 -0.00 0.01 -0.00 0.01 -0.05 -0.01 0.00 -0.00 0.00 6 7 0.00 0.00 -0.00 0.01 0.03 -0.05 0.00 0.00 -0.00 7 7 0.00 -0.01 -0.01 0.02 -0.09 -0.10 0.00 -0.00 -0.00 8 7 -0.00 0.02 0.01 -0.04 0.23 0.19 -0.00 0.01 0.00 9 7 0.01 0.04 -0.06 -0.00 -0.01 0.01 0.03 0.04 -0.17 10 7 -0.00 0.01 0.00 -0.00 -0.00 0.00 0.01 -0.01 -0.02 11 6 -0.00 0.01 0.01 -0.01 0.09 0.08 -0.00 0.00 0.00 12 6 0.00 -0.02 -0.01 0.01 -0.18 -0.07 0.00 -0.01 -0.00 13 6 -0.00 -0.00 0.01 0.01 -0.05 -0.01 -0.00 0.00 0.00 14 6 -0.00 0.00 0.00 0.03 -0.02 -0.01 -0.00 -0.01 -0.00 15 6 0.00 -0.02 0.01 -0.01 0.01 -0.00 0.01 0.01 0.02 16 6 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.02 -0.01 -0.03 17 6 0.00 0.01 0.00 0.00 0.00 0.00 0.01 0.03 0.01 18 6 0.01 0.00 0.01 -0.00 -0.01 -0.01 0.00 -0.01 0.01 19 6 -0.01 0.00 -0.02 0.00 -0.00 0.01 -0.02 -0.00 -0.03 20 6 0.00 0.00 0.00 0.00 -0.00 -0.00 0.01 -0.00 0.02 21 6 0.01 0.01 -0.03 0.00 0.01 -0.01 0.01 0.02 -0.02 22 6 -0.01 -0.01 0.05 -0.00 -0.01 0.02 -0.02 -0.00 0.06 23 6 -0.00 0.04 -0.00 0.00 -0.00 0.00 0.05 -0.19 -0.15 24 6 -0.00 -0.13 0.06 0.00 0.02 -0.02 -0.09 0.13 0.36 25 6 -0.00 0.08 -0.05 -0.00 -0.01 0.01 0.02 -0.03 -0.07 26 6 0.05 -0.07 -0.20 -0.00 0.00 0.02 0.02 0.04 -0.10 27 6 -0.05 0.06 0.20 0.00 0.00 -0.01 0.01 -0.07 0.01 28 6 -0.00 0.09 -0.05 0.00 -0.01 0.00 -0.02 0.02 0.10 29 6 0.05 -0.09 -0.18 -0.00 0.01 0.01 -0.00 0.07 -0.04 30 6 -0.05 0.09 0.22 0.00 -0.00 -0.01 0.03 -0.10 -0.07 31 6 0.00 -0.02 0.01 -0.00 0.00 -0.00 0.00 -0.00 -0.01 32 1 -0.00 -0.02 -0.01 0.01 -0.30 -0.10 0.00 -0.01 -0.00 33 1 -0.01 0.00 0.03 -0.05 -0.00 0.29 -0.00 -0.00 0.01 34 1 0.02 0.00 0.03 -0.00 -0.00 -0.00 0.04 -0.01 0.08 35 1 0.01 -0.01 0.00 -0.00 0.01 -0.00 0.02 0.02 0.02 36 1 -0.02 0.00 0.06 -0.01 0.01 0.03 -0.01 0.02 0.03 37 1 0.01 0.02 -0.04 0.00 -0.01 -0.01 -0.11 0.21 0.43 38 1 -0.05 -0.20 0.42 0.01 0.02 -0.04 -0.06 -0.02 0.28 39 1 0.08 -0.39 -0.14 -0.00 0.02 -0.00 -0.08 0.24 0.27 40 1 -0.03 -0.21 0.30 0.00 0.01 -0.03 -0.07 0.01 0.34 41 1 0.09 -0.41 -0.17 -0.00 0.02 0.01 -0.07 0.23 0.21 42 1 0.01 0.01 -0.08 0.09 0.06 -0.72 0.02 -0.00 -0.02 43 1 0.00 -0.03 -0.02 -0.18 -0.24 -0.05 -0.01 -0.00 0.00 103 104 105 A A A Frequencies -- 1553.0269 1555.1767 1568.9492 Red. masses -- 3.8788 3.8075 6.2244 Frc consts -- 5.5120 5.4257 9.0274 IR Inten -- 52.6890 143.2110 270.6747 Atom AN X Y Z X Y Z X Y Z 1 16 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.01 2 9 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.01 0.00 3 9 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.01 -0.00 4 8 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.01 0.01 0.00 5 1 0.00 -0.02 0.00 -0.00 0.02 0.00 0.01 -0.05 0.00 6 7 0.02 -0.04 -0.12 0.02 -0.05 -0.14 -0.00 0.01 0.03 7 7 0.01 -0.07 -0.06 0.01 -0.08 -0.07 -0.00 0.01 0.01 8 7 0.01 -0.00 -0.07 0.02 -0.01 -0.10 -0.01 0.01 0.04 9 7 -0.01 0.02 0.02 0.00 -0.01 -0.02 0.00 0.04 -0.02 10 7 0.01 -0.01 -0.02 -0.01 0.01 0.02 -0.00 0.01 0.02 11 6 -0.02 0.14 0.12 -0.02 0.17 0.14 0.00 -0.03 -0.02 12 6 -0.03 0.04 0.18 -0.04 0.06 0.23 0.01 -0.02 -0.05 13 6 0.01 -0.01 0.01 -0.00 -0.01 0.02 0.01 -0.00 -0.01 14 6 0.01 0.01 -0.02 -0.01 -0.00 0.02 0.03 0.02 -0.04 15 6 -0.02 -0.05 -0.02 0.01 0.02 0.01 -0.07 -0.22 -0.08 16 6 0.01 0.03 0.01 -0.00 -0.01 -0.00 0.03 0.12 0.04 17 6 0.00 -0.06 0.01 -0.00 0.03 -0.01 0.01 -0.23 0.05 18 6 0.00 0.04 0.00 -0.00 -0.02 -0.00 0.03 0.20 0.04 19 6 0.00 -0.01 0.01 -0.00 0.01 -0.01 -0.01 -0.07 -0.00 20 6 -0.00 0.04 -0.01 0.00 -0.02 0.01 0.00 0.17 -0.03 21 6 -0.04 -0.05 0.15 0.02 0.03 -0.08 -0.07 -0.08 0.25 22 6 0.03 0.05 -0.14 -0.02 -0.02 0.07 0.06 0.07 -0.25 23 6 -0.01 0.05 0.03 0.01 -0.04 -0.03 0.01 -0.04 -0.03 24 6 0.02 -0.09 -0.06 -0.02 0.06 0.08 -0.04 0.01 0.18 25 6 -0.03 0.06 0.13 0.03 -0.06 -0.12 0.04 -0.09 -0.13 26 6 0.01 0.04 -0.09 -0.01 -0.04 0.08 -0.00 -0.02 0.03 27 6 0.02 -0.10 -0.04 -0.02 0.08 0.04 -0.02 0.05 0.05 28 6 -0.03 0.05 0.11 0.03 -0.03 -0.11 0.02 0.01 -0.11 29 6 0.01 0.04 -0.10 -0.01 -0.04 0.10 -0.02 -0.05 0.12 30 6 0.02 -0.08 -0.02 -0.01 0.08 0.02 -0.01 0.09 0.01 31 6 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 32 1 0.02 -0.36 -0.13 0.02 -0.41 -0.15 -0.00 0.07 0.02 33 1 0.03 -0.22 -0.24 0.04 -0.26 -0.30 -0.01 0.05 0.07 34 1 -0.01 0.03 -0.03 0.01 -0.02 0.01 -0.04 0.14 -0.10 35 1 -0.02 -0.03 -0.03 0.01 0.01 0.02 -0.06 -0.13 -0.13 36 1 0.06 -0.02 -0.21 -0.03 0.01 0.11 0.11 -0.03 -0.37 37 1 0.02 -0.02 -0.08 -0.02 0.03 0.08 -0.03 0.09 0.16 38 1 -0.07 -0.03 0.37 0.06 0.03 -0.33 0.04 0.02 -0.22 39 1 -0.07 0.21 0.22 0.07 -0.19 -0.20 0.05 -0.17 -0.13 40 1 -0.06 -0.03 0.32 0.06 0.03 -0.30 0.06 0.02 -0.29 41 1 -0.06 0.18 0.21 0.06 -0.17 -0.20 0.06 -0.15 -0.20 42 1 -0.02 -0.00 0.02 0.02 -0.02 0.05 -0.06 0.02 -0.03 43 1 -0.05 0.02 0.08 -0.03 0.05 0.09 -0.02 -0.05 -0.03 106 107 108 A A A Frequencies -- 1575.1387 1615.7328 1640.1189 Red. masses -- 8.1927 6.9633 8.1565 Frc consts -- 11.9760 10.7103 12.9272 IR Inten -- 949.8484 0.9994 200.6099 Atom AN X Y Z X Y Z X Y Z 1 16 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 2 9 -0.00 -0.02 -0.00 -0.00 -0.00 -0.00 0.01 0.00 0.02 3 9 0.00 0.01 -0.00 0.00 0.00 -0.00 0.00 0.01 -0.00 4 8 0.00 -0.00 0.01 -0.00 0.00 0.00 -0.00 -0.00 -0.00 5 1 0.00 -0.01 0.02 0.00 -0.00 0.00 0.00 -0.03 0.02 6 7 -0.00 0.00 0.01 -0.00 0.00 0.00 -0.00 0.00 0.00 7 7 -0.00 0.01 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 8 7 -0.01 0.01 0.02 -0.00 0.00 0.00 -0.00 0.00 0.01 9 7 -0.00 0.06 -0.01 -0.00 0.04 0.00 -0.00 0.00 0.00 10 7 -0.00 0.00 0.01 -0.00 -0.00 0.01 -0.00 0.00 0.00 11 6 0.00 -0.01 -0.01 0.00 -0.00 -0.00 0.00 -0.00 -0.00 12 6 0.00 -0.01 -0.02 0.00 -0.00 -0.00 0.00 -0.00 -0.01 13 6 0.01 0.00 -0.02 0.00 0.00 -0.00 0.01 -0.00 0.00 14 6 0.02 -0.04 -0.09 0.00 -0.00 -0.01 0.02 0.00 -0.02 15 6 0.09 0.32 0.09 0.00 0.01 0.00 -0.12 0.04 -0.17 16 6 -0.07 -0.15 -0.09 -0.01 -0.00 -0.01 0.23 -0.06 0.37 17 6 0.01 0.26 -0.01 0.00 0.00 0.01 -0.16 0.16 -0.28 18 6 -0.07 -0.26 -0.09 -0.01 -0.01 -0.01 0.12 0.05 0.17 19 6 0.06 0.08 0.08 0.01 0.00 0.01 -0.19 0.03 -0.30 20 6 -0.02 -0.20 0.01 -0.00 -0.00 -0.01 0.11 -0.21 0.21 21 6 -0.09 -0.09 0.31 -0.02 -0.02 0.06 -0.02 -0.01 0.06 22 6 0.08 0.10 -0.31 0.02 0.01 -0.07 0.01 0.01 -0.05 23 6 -0.01 0.02 0.02 0.00 0.01 -0.01 0.00 -0.01 -0.01 24 6 -0.02 -0.09 0.12 -0.00 -0.09 0.06 -0.00 0.00 0.02 25 6 0.02 -0.06 -0.05 -0.02 0.36 -0.16 0.00 0.00 -0.01 26 6 0.00 0.01 -0.02 -0.01 -0.19 0.17 -0.00 -0.00 0.00 27 6 -0.01 -0.00 0.03 -0.04 0.27 0.05 -0.00 0.01 0.00 28 6 0.01 0.05 -0.07 0.03 -0.33 0.09 0.00 -0.01 -0.00 29 6 -0.01 -0.04 0.09 0.01 0.16 -0.14 -0.00 0.00 0.00 30 6 -0.01 0.06 0.00 0.04 -0.24 -0.02 0.00 -0.00 -0.00 31 6 -0.00 -0.01 0.00 -0.00 0.03 -0.01 0.00 0.00 -0.00 32 1 -0.00 0.03 0.01 0.00 0.00 0.00 -0.00 0.00 0.00 33 1 -0.01 0.02 0.03 -0.00 0.00 0.00 0.00 0.00 0.01 34 1 0.05 -0.17 0.14 0.01 -0.00 0.01 -0.27 -0.07 -0.44 35 1 0.05 0.22 0.16 0.00 0.01 0.00 0.01 -0.24 0.06 36 1 0.10 -0.03 -0.36 0.02 -0.01 -0.07 0.01 0.00 -0.11 37 1 -0.01 0.05 0.07 -0.01 0.07 0.06 -0.01 0.01 0.02 38 1 0.01 0.00 -0.03 0.08 -0.12 -0.36 0.00 -0.00 -0.01 39 1 0.02 -0.08 -0.03 0.09 -0.18 -0.34 0.00 -0.01 -0.01 40 1 0.03 -0.00 -0.17 -0.06 0.11 0.23 -0.00 0.00 -0.00 41 1 0.04 -0.08 -0.12 -0.06 0.06 0.25 -0.00 0.00 0.00 42 1 0.03 -0.01 -0.01 -0.00 0.00 -0.00 -0.04 0.02 -0.01 43 1 -0.05 0.01 0.04 -0.01 -0.00 0.00 -0.00 -0.02 -0.01 109 110 111 A A A Frequencies -- 1669.9240 2316.1262 3101.9809 Red. masses -- 6.0520 12.6690 1.0642 Frc consts -- 9.9436 40.0421 6.0331 IR Inten -- 53.3221 284.1092 20.9614 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 2 9 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 3 9 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 4 8 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 5 1 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 6 7 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 7 7 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 8 7 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 9 7 -0.00 -0.00 0.01 0.00 0.00 -0.00 0.00 -0.00 -0.00 10 7 0.00 -0.01 -0.02 0.13 -0.19 -0.53 -0.00 0.00 0.00 11 6 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 12 6 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 13 6 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.05 0.01 -0.05 14 6 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 15 6 0.00 0.01 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 16 6 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 17 6 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 18 6 -0.00 -0.01 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 19 6 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 20 6 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 21 6 -0.00 -0.01 0.02 0.00 0.00 -0.00 -0.00 0.00 -0.00 22 6 0.01 0.00 -0.03 -0.00 -0.00 0.00 -0.00 -0.00 0.00 23 6 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 24 6 -0.01 0.01 0.04 -0.00 -0.00 0.00 -0.00 -0.00 0.00 25 6 0.05 -0.05 -0.20 0.00 -0.00 -0.01 -0.00 0.00 -0.00 26 6 -0.06 0.02 0.31 -0.00 0.00 0.01 0.00 -0.00 0.00 27 6 0.07 -0.16 -0.24 0.00 -0.01 -0.01 0.00 -0.00 0.00 28 6 -0.04 0.05 0.17 0.03 -0.04 -0.11 -0.00 0.00 0.00 29 6 0.06 -0.02 -0.30 0.00 0.00 -0.01 -0.00 0.00 0.00 30 6 -0.07 0.17 0.25 -0.00 0.01 0.01 0.00 0.00 -0.00 31 6 0.00 -0.00 -0.01 -0.18 0.27 0.74 0.00 -0.00 -0.00 32 1 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 33 1 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 34 1 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 35 1 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 36 1 0.01 -0.00 -0.02 -0.00 0.00 0.00 0.00 -0.00 -0.00 37 1 -0.01 0.02 0.02 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 38 1 0.05 0.14 -0.38 -0.00 0.00 0.00 -0.00 0.00 -0.00 39 1 -0.07 0.31 0.13 -0.00 0.00 -0.00 0.00 0.00 -0.00 40 1 -0.04 -0.15 0.33 0.00 -0.01 0.00 0.00 -0.00 -0.00 41 1 0.07 -0.32 -0.13 -0.00 -0.00 0.00 -0.00 -0.00 0.00 42 1 0.00 0.00 -0.00 0.00 0.00 0.00 0.11 0.43 0.08 43 1 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.44 -0.54 0.55 112 113 114 A A A Frequencies -- 3154.9189 3200.8412 3206.8983 Red. masses -- 1.0882 1.1033 1.0877 Frc consts -- 6.3817 6.6598 6.5907 IR Inten -- 301.6893 0.1272 10.1552 Atom AN X Y Z X Y Z X Y Z 1 16 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 2 9 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 3 9 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 4 8 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 5 1 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 6 7 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 7 7 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 8 7 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 9 7 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 10 7 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 11 6 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 12 6 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 13 6 0.00 0.00 0.00 -0.00 -0.09 0.01 -0.00 -0.00 0.00 14 6 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 15 6 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 17 6 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 18 6 -0.04 0.04 -0.06 -0.00 0.00 -0.00 0.00 -0.00 0.00 19 6 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 20 6 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 21 6 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 22 6 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 23 6 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 24 6 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 25 6 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 26 6 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.01 -0.06 -0.01 27 6 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.04 -0.04 28 6 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 29 6 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.01 -0.00 30 6 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.01 -0.01 31 6 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 32 1 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 33 1 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 34 1 -0.00 0.00 -0.00 -0.00 -0.01 0.00 0.00 0.00 0.00 35 1 0.51 -0.46 0.72 0.00 -0.00 0.00 -0.00 0.00 -0.00 36 1 0.00 -0.01 -0.00 0.00 -0.02 -0.00 -0.00 0.00 -0.00 37 1 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.03 0.02 38 1 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.12 0.75 0.11 39 1 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.04 -0.39 0.46 40 1 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.02 0.15 0.02 41 1 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.01 -0.06 0.07 42 1 -0.00 -0.00 -0.00 0.23 0.85 0.16 0.00 0.00 0.00 43 1 -0.00 0.00 -0.00 -0.22 0.27 -0.27 -0.00 0.00 -0.00 115 116 117 A A A Frequencies -- 3210.4821 3221.9865 3226.1915 Red. masses -- 1.0890 1.0962 1.0956 Frc consts -- 6.6133 6.7047 6.7184 IR Inten -- 3.9241 29.2127 6.1188 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 2 9 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 9 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 4 8 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 5 1 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 6 7 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 7 7 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 8 7 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 9 7 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 10 7 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 11 6 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 12 6 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 13 6 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 14 6 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 15 6 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 16 6 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 6 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 18 6 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 19 6 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 20 6 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 6 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 22 6 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 23 6 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 24 6 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 25 6 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 26 6 -0.00 0.01 0.00 0.01 -0.05 -0.01 0.00 -0.01 -0.00 27 6 -0.00 -0.01 0.01 -0.00 -0.04 0.05 -0.00 -0.01 0.01 28 6 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 29 6 0.01 -0.07 -0.01 0.00 -0.01 -0.00 -0.01 0.04 0.01 30 6 0.00 0.03 -0.03 -0.00 -0.01 0.01 0.01 0.05 -0.06 31 6 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 32 1 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 33 1 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 34 1 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 35 1 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 36 1 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 37 1 0.00 0.01 -0.00 -0.00 -0.03 0.02 -0.00 -0.01 0.01 38 1 0.02 -0.13 -0.02 -0.10 0.59 0.09 -0.02 0.11 0.02 39 1 0.01 0.08 -0.09 0.05 0.49 -0.58 0.01 0.09 -0.11 40 1 -0.14 0.83 0.13 -0.01 0.08 0.01 0.08 -0.47 -0.08 41 1 -0.03 -0.31 0.37 0.01 0.11 -0.13 -0.06 -0.54 0.65 42 1 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 43 1 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 118 119 120 A A A Frequencies -- 3230.4217 3233.9781 3250.8428 Red. masses -- 1.0876 1.0911 1.0959 Frc consts -- 6.6873 6.7235 6.8236 IR Inten -- 7.2116 10.7985 18.1820 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 2 9 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 9 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 4 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 5 1 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 6 7 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 7 7 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 8 7 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 9 7 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 10 7 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 11 6 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.01 0.04 -0.08 12 6 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.01 -0.00 13 6 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 14 6 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 15 6 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 16 6 -0.00 0.00 -0.00 -0.00 -0.09 0.00 0.00 0.00 -0.00 17 6 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 18 6 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 19 6 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 20 6 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 21 6 0.00 -0.08 -0.01 -0.00 -0.00 -0.00 0.00 0.00 0.00 22 6 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 23 6 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 24 6 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 25 6 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 26 6 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 27 6 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 28 6 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 29 6 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 30 6 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 31 6 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 32 1 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.16 -0.45 0.87 33 1 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.01 -0.08 0.05 34 1 -0.00 -0.02 0.00 0.03 1.00 -0.01 -0.00 -0.00 -0.00 35 1 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 36 1 -0.05 0.99 0.10 -0.00 0.02 0.00 0.00 -0.00 -0.00 37 1 -0.00 -0.01 0.01 0.00 0.00 -0.00 0.00 0.00 -0.00 38 1 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 39 1 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 40 1 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 41 1 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 42 1 0.01 0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 43 1 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 121 122 123 A A A Frequencies -- 3264.7194 3271.8143 3812.6825 Red. masses -- 1.0936 1.0991 1.0663 Frc consts -- 6.8678 6.9324 9.1328 IR Inten -- 14.3032 0.3038 62.0951 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 2 9 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 3 9 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 4 8 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.06 -0.01 -0.00 5 1 -0.00 0.00 -0.00 0.00 0.00 0.00 0.98 0.20 0.01 6 7 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 7 7 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 8 7 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 9 7 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 10 7 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 11 6 -0.00 -0.00 0.00 0.00 0.01 -0.01 0.00 -0.00 0.00 12 6 -0.00 -0.00 0.00 -0.01 -0.08 0.04 0.00 0.00 -0.00 13 6 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 14 6 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 15 6 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 16 6 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 17 6 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 18 6 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 19 6 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 20 6 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 21 6 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 22 6 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 23 6 -0.01 -0.07 0.05 0.00 0.00 -0.00 0.00 0.00 0.00 24 6 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 25 6 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 26 6 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 27 6 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 28 6 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 29 6 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 30 6 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 31 6 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 32 1 0.00 0.00 -0.00 -0.01 -0.04 0.08 -0.00 0.00 -0.00 33 1 0.00 0.00 -0.00 0.10 0.86 -0.49 -0.00 -0.00 0.00 34 1 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 35 1 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 36 1 -0.00 0.02 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 37 1 0.07 0.80 -0.58 -0.00 -0.00 0.00 -0.00 0.00 0.00 38 1 -0.01 0.06 0.01 0.00 -0.00 -0.00 0.00 -0.00 -0.00 39 1 0.00 0.00 -0.01 0.00 0.00 -0.00 -0.00 -0.00 0.00 40 1 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 41 1 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 42 1 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 43 1 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 16 and mass 31.97207 Atom 2 has atomic number 9 and mass 18.99840 Atom 3 has atomic number 9 and mass 18.99840 Atom 4 has atomic number 8 and mass 15.99491 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 7 and mass 14.00307 Atom 7 has atomic number 7 and mass 14.00307 Atom 8 has atomic number 7 and mass 14.00307 Atom 9 has atomic number 7 and mass 14.00307 Atom 10 has atomic number 7 and mass 14.00307 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 6 and mass 12.00000 Atom 13 has atomic number 6 and mass 12.00000 Atom 14 has atomic number 6 and mass 12.00000 Atom 15 has atomic number 6 and mass 12.00000 Atom 16 has atomic number 6 and mass 12.00000 Atom 17 has atomic number 6 and mass 12.00000 Atom 18 has atomic number 6 and mass 12.00000 Atom 19 has atomic number 6 and mass 12.00000 Atom 20 has atomic number 6 and mass 12.00000 Atom 21 has atomic number 6 and mass 12.00000 Atom 22 has atomic number 6 and mass 12.00000 Atom 23 has atomic number 6 and mass 12.00000 Atom 24 has atomic number 6 and mass 12.00000 Atom 25 has atomic number 6 and mass 12.00000 Atom 26 has atomic number 6 and mass 12.00000 Atom 27 has atomic number 6 and mass 12.00000 Atom 28 has atomic number 6 and mass 12.00000 Atom 29 has atomic number 6 and mass 12.00000 Atom 30 has atomic number 6 and mass 12.00000 Atom 31 has atomic number 6 and mass 12.00000 Atom 32 has atomic number 1 and mass 1.00783 Atom 33 has atomic number 1 and mass 1.00783 Atom 34 has atomic number 1 and mass 1.00783 Atom 35 has atomic number 1 and mass 1.00783 Atom 36 has atomic number 1 and mass 1.00783 Atom 37 has atomic number 1 and mass 1.00783 Atom 38 has atomic number 1 and mass 1.00783 Atom 39 has atomic number 1 and mass 1.00783 Atom 40 has atomic number 1 and mass 1.00783 Atom 41 has atomic number 1 and mass 1.00783 Atom 42 has atomic number 1 and mass 1.00783 Atom 43 has atomic number 1 and mass 1.00783 Molecular mass: 421.08089 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 5230.86505******************** X -0.18683 -0.58930 0.78602 Y 0.00772 0.79920 0.60102 Z 0.98236 -0.11836 0.14477 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.01656 0.00274 0.00261 Rotational constants (GHZ): 0.34502 0.05703 0.05429 Zero-point vibrational energy 795733.6 (Joules/Mol) 190.18490 (Kcal/Mol) Warning -- explicit consideration of 41 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 24.33 36.22 47.84 52.23 63.51 (Kelvin) 73.11 87.81 109.22 126.30 151.01 185.98 200.31 226.86 234.01 257.82 276.71 325.59 363.73 398.35 408.70 420.99 455.08 492.08 512.34 541.79 573.16 581.79 588.82 645.68 647.51 660.11 695.87 713.75 773.77 781.03 800.99 811.41 824.99 832.29 844.08 861.84 910.25 933.91 950.10 954.00 956.57 995.05 999.17 1064.55 1066.27 1109.00 1123.24 1135.79 1166.31 1200.28 1210.42 1211.79 1219.21 1228.57 1238.11 1268.29 1270.87 1306.20 1339.33 1353.12 1386.57 1395.79 1419.35 1433.00 1470.44 1485.35 1490.07 1491.70 1570.65 1638.53 1663.88 1672.94 1693.03 1728.66 1734.61 1759.29 1780.41 1785.19 1790.38 1811.62 1831.31 1876.15 1884.17 1906.24 1919.21 1936.84 1956.10 1968.88 1996.98 2012.86 2025.50 2046.38 2074.88 2100.20 2104.32 2120.84 2126.16 2234.46 2237.55 2257.37 2266.27 2324.68 2359.77 2402.65 3332.39 4463.06 4539.22 4605.30 4614.01 4619.17 4635.72 4641.77 4647.86 4652.97 4677.24 4697.20 4707.41 5485.60 Zero-point correction= 0.303079 (Hartree/Particle) Thermal correction to Energy= 0.328075 Thermal correction to Enthalpy= 0.329020 Thermal correction to Gibbs Free Energy= 0.245082 Sum of electronic and zero-point Energies= -1754.314287 Sum of electronic and thermal Energies= -1754.289290 Sum of electronic and thermal Enthalpies= -1754.288346 Sum of electronic and thermal Free Energies= -1754.372284 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 205.870 96.029 176.662 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 44.003 Rotational 0.889 2.981 36.951 Vibrational 204.093 90.067 95.707 Vibration 1 0.593 1.986 6.968 Vibration 2 0.593 1.985 6.177 Vibration 3 0.594 1.983 5.626 Vibration 4 0.594 1.982 5.451 Vibration 5 0.595 1.980 5.064 Vibration 6 0.595 1.977 4.786 Vibration 7 0.597 1.973 4.424 Vibration 8 0.599 1.965 3.994 Vibration 9 0.601 1.958 3.709 Vibration 10 0.605 1.945 3.360 Vibration 11 0.612 1.924 2.957 Vibration 12 0.615 1.914 2.814 Vibration 13 0.621 1.894 2.577 Vibration 14 0.623 1.888 2.519 Vibration 15 0.629 1.868 2.337 Vibration 16 0.634 1.851 2.205 Vibration 17 0.650 1.801 1.908 Vibration 18 0.664 1.758 1.711 Vibration 19 0.678 1.716 1.553 Vibration 20 0.682 1.703 1.509 Vibration 21 0.688 1.688 1.459 Vibration 22 0.703 1.642 1.329 Vibration 23 0.721 1.591 1.203 Vibration 24 0.732 1.563 1.139 Vibration 25 0.747 1.520 1.053 Vibration 26 0.765 1.474 0.969 Vibration 27 0.770 1.461 0.947 Vibration 28 0.774 1.450 0.929 Vibration 29 0.808 1.364 0.799 Vibration 30 0.809 1.361 0.796 Vibration 31 0.817 1.341 0.770 Vibration 32 0.840 1.286 0.700 Vibration 33 0.852 1.259 0.668 Vibration 34 0.893 1.166 0.570 Vibration 35 0.898 1.155 0.559 Vibration 36 0.912 1.125 0.530 Vibration 37 0.920 1.109 0.516 Vibration 38 0.930 1.089 0.498 Vibration 39 0.935 1.078 0.488 Vibration 40 0.944 1.060 0.473 Vibration 41 0.957 1.034 0.451 Q Log10(Q) Ln(Q) Total Bot 0.186322-112 -112.729736 -259.569809 Total V=0 0.475089D+27 26.676775 61.425544 Vib (Bot) 0.206597-128 -128.684875 -296.307876 Vib (Bot) 1 0.122532D+02 1.088251 2.505791 Vib (Bot) 2 0.822654D+01 0.915217 2.107365 Vib (Bot) 3 0.622611D+01 0.794217 1.828751 Vib (Bot) 4 0.570078D+01 0.755934 1.740603 Vib (Bot) 5 0.468537D+01 0.670744 1.544446 Vib (Bot) 6 0.406804D+01 0.609385 1.403162 Vib (Bot) 7 0.338325D+01 0.529334 1.218835 Vib (Bot) 8 0.271465D+01 0.433714 0.998663 Vib (Bot) 9 0.234317D+01 0.369803 0.851504 Vib (Bot) 10 0.195341D+01 0.290794 0.669577 Vib (Bot) 11 0.157744D+01 0.197953 0.455804 Vib (Bot) 12 0.146078D+01 0.164586 0.378973 Vib (Bot) 13 0.128305D+01 0.108245 0.249242 Vib (Bot) 14 0.124196D+01 0.094109 0.216695 Vib (Bot) 15 0.112115D+01 0.049664 0.114355 Vib (Bot) 16 0.103975D+01 0.016929 0.038980 Vib (Bot) 17 0.871765D+00 -0.059601 -0.137236 Vib (Bot) 18 0.770999D+00 -0.112946 -0.260068 Vib (Bot) 19 0.695562D+00 -0.157664 -0.363035 Vib (Bot) 20 0.675379D+00 -0.170452 -0.392481 Vib (Bot) 21 0.652626D+00 -0.185335 -0.426751 Vib (Bot) 22 0.595626D+00 -0.225026 -0.518142 Vib (Bot) 23 0.542219D+00 -0.265825 -0.612085 Vib (Bot) 24 0.516061D+00 -0.287299 -0.661530 Vib (Bot) 25 0.481296D+00 -0.317588 -0.731273 Vib (Bot) 26 0.447953D+00 -0.348767 -0.803066 Vib (Bot) 27 0.439366D+00 -0.357173 -0.822422 Vib (Bot) 28 0.432552D+00 -0.363962 -0.838054 Vib (Bot) 29 0.382504D+00 -0.417364 -0.961017 Vib (Bot) 30 0.381031D+00 -0.419040 -0.964875 Vib (Bot) 31 0.371094D+00 -0.430516 -0.991299 Vib (Bot) 32 0.344711D+00 -0.462545 -1.065048 Vib (Bot) 33 0.332451D+00 -0.478273 -1.101264 Vib (Bot) 34 0.295215D+00 -0.529861 -1.220050 Vib (Bot) 35 0.291076D+00 -0.535994 -1.234171 Vib (Bot) 36 0.280070D+00 -0.552734 -1.272716 Vib (Bot) 37 0.274526D+00 -0.561416 -1.292708 Vib (Bot) 38 0.267507D+00 -0.572665 -1.318609 Vib (Bot) 39 0.263827D+00 -0.578680 -1.332461 Vib (Bot) 40 0.258005D+00 -0.588372 -1.354777 Vib (Bot) 41 0.249534D+00 -0.602870 -1.388160 Vib (V=0) 0.526787D+11 10.721635 24.687477 Vib (V=0) 1 0.127634D+02 1.105968 2.546585 Vib (V=0) 2 0.874172D+01 0.941597 2.168107 Vib (V=0) 3 0.674615D+01 0.829056 1.908972 Vib (V=0) 4 0.622266D+01 0.793976 1.828198 Vib (V=0) 5 0.521198D+01 0.717003 1.650959 Vib (V=0) 6 0.459865D+01 0.662631 1.525764 Vib (V=0) 7 0.391999D+01 0.593285 1.366090 Vib (V=0) 8 0.326031D+01 0.513259 1.181823 Vib (V=0) 9 0.289592D+01 0.461787 1.063303 Vib (V=0) 10 0.251639D+01 0.400777 0.922824 Vib (V=0) 11 0.215479D+01 0.333405 0.767692 Vib (V=0) 12 0.204398D+01 0.310478 0.714901 Vib (V=0) 13 0.187703D+01 0.273472 0.629693 Vib (V=0) 14 0.183883D+01 0.264543 0.609132 Vib (V=0) 15 0.172759D+01 0.237441 0.546728 Vib (V=0) 16 0.165372D+01 0.218463 0.503030 Vib (V=0) 17 0.150497D+01 0.177529 0.408776 Vib (V=0) 18 0.141893D+01 0.151962 0.349906 Vib (V=0) 19 0.135663D+01 0.132460 0.305000 Vib (V=0) 20 0.134032D+01 0.127208 0.292908 Vib (V=0) 21 0.132214D+01 0.121279 0.279255 Vib (V=0) 22 0.127767D+01 0.106419 0.245038 Vib (V=0) 23 0.123756D+01 0.092568 0.213146 Vib (V=0) 24 0.121855D+01 0.085845 0.197664 Vib (V=0) 25 0.119401D+01 0.077007 0.177315 Vib (V=0) 26 0.117131D+01 0.068673 0.158126 Vib (V=0) 27 0.116561D+01 0.066555 0.153249 Vib (V=0) 28 0.116114D+01 0.064883 0.149399 Vib (V=0) 29 0.112953D+01 0.052898 0.121802 Vib (V=0) 30 0.112864D+01 0.052554 0.121011 Vib (V=0) 31 0.112266D+01 0.050250 0.115705 Vib (V=0) 32 0.110731D+01 0.044269 0.101934 Vib (V=0) 33 0.110044D+01 0.041565 0.095706 Vib (V=0) 34 0.108065D+01 0.033684 0.077561 Vib (V=0) 35 0.107855D+01 0.032842 0.075622 Vib (V=0) 36 0.107310D+01 0.030639 0.070548 Vib (V=0) 37 0.107041D+01 0.029549 0.068039 Vib (V=0) 38 0.106706D+01 0.028190 0.064910 Vib (V=0) 39 0.106534D+01 0.027487 0.063290 Vib (V=0) 40 0.106264D+01 0.026387 0.060759 Vib (V=0) 41 0.105881D+01 0.024818 0.057144 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.339627D+09 8.531002 19.643358 Rotational 0.265545D+08 7.424138 17.094709 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000001489 0.000000151 0.000000430 2 9 0.000002003 0.000000031 -0.000000718 3 9 0.000002153 -0.000000751 -0.000000240 4 8 -0.000000218 -0.000000568 0.000000447 5 1 -0.000000306 -0.000000064 0.000000155 6 7 0.000001117 -0.000002490 0.000001278 7 7 0.000001813 -0.000002234 0.000000826 8 7 0.000001050 -0.000001969 0.000000988 9 7 -0.000000600 0.000000580 -0.000000160 10 7 -0.000002519 0.000002870 -0.000001037 11 6 0.000001990 -0.000002546 0.000001033 12 6 0.000000580 -0.000002129 0.000001218 13 6 0.000000714 -0.000001517 0.000000782 14 6 0.000000513 -0.000000666 0.000000243 15 6 0.000001306 -0.000000441 -0.000000175 16 6 0.000001282 -0.000000274 -0.000000286 17 6 0.000002039 -0.000000148 -0.000000626 18 6 0.000002821 -0.000000129 -0.000000870 19 6 0.000002827 -0.000000471 -0.000000756 20 6 0.000002076 -0.000000469 -0.000000433 21 6 0.000000291 -0.000000177 0.000000020 22 6 -0.000000515 0.000000173 0.000000064 23 6 -0.000002044 0.000000671 0.000000286 24 6 -0.000001427 0.000000821 -0.000000054 25 6 -0.000001679 0.000001270 -0.000000261 26 6 -0.000002550 0.000001526 -0.000000129 27 6 -0.000002768 0.000001926 -0.000000321 28 6 -0.000002115 0.000002102 -0.000000665 29 6 -0.000001241 0.000001859 -0.000000815 30 6 -0.000001029 0.000001441 -0.000000608 31 6 -0.000002335 0.000002523 -0.000000874 32 1 0.000002527 -0.000002817 0.000001007 33 1 -0.000000099 -0.000001961 0.000001365 34 1 0.000000706 -0.000000243 -0.000000076 35 1 0.000003365 -0.000000039 -0.000001171 36 1 0.000000832 -0.000000136 -0.000000202 37 1 -0.000002721 0.000000838 0.000000403 38 1 -0.000003066 0.000001413 0.000000142 39 1 -0.000003442 0.000002138 -0.000000219 40 1 -0.000000736 0.000001971 -0.000001073 41 1 -0.000000359 0.000001237 -0.000000708 42 1 0.000001170 -0.000001630 0.000000683 43 1 0.000000084 -0.000001670 0.000001107 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003442 RMS 0.000001412 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000000052 RMS 0.000000009 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 --- 0.00254 0.00450 0.00475 0.00629 0.00769 Eigenvalues --- 0.00896 0.01251 0.01296 0.01449 0.01521 Eigenvalues --- 0.01528 0.01713 0.01754 0.01801 0.01874 Eigenvalues --- 0.02016 0.02055 0.02221 0.02254 0.02293 Eigenvalues --- 0.02377 0.02516 0.02571 0.02656 0.02680 Eigenvalues --- 0.02755 0.02833 0.02963 0.03184 0.03437 Eigenvalues --- 0.03652 0.04125 0.04386 0.04559 0.05234 Eigenvalues --- 0.05737 0.05758 0.06160 0.06593 0.07106 Eigenvalues --- 0.07727 0.07944 0.08080 0.09619 0.10562 Eigenvalues --- 0.10598 0.10834 0.10957 0.11187 0.11484 Eigenvalues --- 0.11614 0.11736 0.11796 0.12584 0.12854 Eigenvalues --- 0.12991 0.15032 0.15299 0.15685 0.16607 Eigenvalues --- 0.17353 0.17701 0.17780 0.17995 0.19176 Eigenvalues --- 0.19357 0.19644 0.20258 0.20886 0.21729 Eigenvalues --- 0.22429 0.23173 0.23348 0.23606 0.25901 Eigenvalues --- 0.26254 0.28123 0.28510 0.29393 0.29765 Eigenvalues --- 0.30581 0.31446 0.32554 0.34399 0.34547 Eigenvalues --- 0.35005 0.35218 0.35578 0.36236 0.36365 Eigenvalues --- 0.36387 0.36630 0.36833 0.36996 0.37103 Eigenvalues --- 0.37197 0.37456 0.37544 0.37870 0.38332 Eigenvalues --- 0.38959 0.39016 0.40012 0.41151 0.41654 Eigenvalues --- 0.43044 0.43305 0.44467 0.45923 0.46074 Eigenvalues --- 0.46622 0.46969 0.47780 0.49020 0.50895 Eigenvalues --- 0.51524 0.51799 0.52346 0.52544 0.53238 Eigenvalues --- 0.57351 0.60613 1.20440 Angle between quadratic step and forces= 90.00 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00000047 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.37603 0.00000 0.00000 0.00000 0.00000 3.37603 R2 3.19191 0.00000 0.00000 0.00000 0.00000 3.19191 R3 2.55270 -0.00000 0.00000 -0.00000 -0.00000 2.55270 R4 2.59553 0.00000 0.00000 0.00000 0.00000 2.59553 R5 1.82745 -0.00000 0.00000 -0.00000 -0.00000 1.82745 R6 2.67655 -0.00000 0.00000 -0.00000 -0.00000 2.67655 R7 2.57145 -0.00000 0.00000 -0.00000 -0.00000 2.57145 R8 2.49914 0.00000 0.00000 -0.00000 -0.00000 2.49914 R9 2.57350 0.00000 0.00000 0.00000 0.00000 2.57350 R10 2.50387 0.00000 0.00000 0.00000 0.00000 2.50387 R11 2.55151 0.00000 0.00000 0.00000 0.00000 2.55151 R12 2.72707 -0.00000 0.00000 -0.00000 -0.00000 2.72707 R13 2.54026 0.00000 0.00000 0.00000 0.00000 2.54026 R14 2.53732 0.00000 0.00000 0.00000 0.00000 2.53732 R15 2.20884 0.00000 0.00000 0.00000 0.00000 2.20884 R16 2.04358 -0.00000 0.00000 -0.00000 -0.00000 2.04358 R17 2.04128 -0.00000 0.00000 -0.00000 -0.00000 2.04128 R18 2.93078 -0.00000 0.00000 -0.00000 -0.00000 2.93078 R19 2.05663 -0.00000 0.00000 -0.00000 -0.00000 2.05663 R20 2.06504 -0.00000 0.00000 -0.00000 -0.00000 2.06504 R21 2.94902 -0.00000 0.00000 -0.00000 -0.00000 2.94902 R22 2.79111 0.00000 0.00000 0.00000 0.00000 2.79112 R23 2.63834 -0.00000 0.00000 -0.00000 -0.00000 2.63834 R24 2.63511 -0.00000 0.00000 -0.00000 -0.00000 2.63511 R25 2.62339 -0.00000 0.00000 0.00000 0.00000 2.62339 R26 2.04695 -0.00000 0.00000 -0.00000 -0.00000 2.04695 R27 2.63846 -0.00000 0.00000 0.00000 0.00000 2.63846 R28 2.60831 -0.00000 0.00000 -0.00000 -0.00000 2.60831 R29 2.05822 -0.00000 0.00000 -0.00000 -0.00000 2.05822 R30 2.58768 -0.00000 0.00000 -0.00000 -0.00000 2.58768 R31 2.60790 0.00000 0.00000 0.00000 0.00000 2.60790 R32 2.05035 0.00000 0.00000 0.00000 0.00000 2.05035 R33 2.65146 -0.00000 0.00000 -0.00000 -0.00000 2.65145 R34 2.04394 -0.00000 0.00000 -0.00000 -0.00000 2.04394 R35 2.76897 0.00000 0.00000 0.00000 0.00000 2.76897 R36 2.65091 -0.00000 0.00000 -0.00000 -0.00000 2.65091 R37 2.65207 0.00000 0.00000 0.00000 0.00000 2.65207 R38 2.61657 0.00000 0.00000 0.00000 0.00000 2.61657 R39 2.05043 -0.00000 0.00000 -0.00000 -0.00000 2.05043 R40 2.65208 0.00000 0.00000 0.00000 0.00000 2.65208 R41 2.04911 -0.00000 0.00000 -0.00000 -0.00000 2.04911 R42 2.65336 0.00000 0.00000 0.00000 0.00000 2.65336 R43 2.69216 0.00000 0.00000 0.00000 0.00000 2.69216 R44 2.61506 0.00000 0.00000 0.00000 0.00000 2.61506 R45 2.04961 -0.00000 0.00000 -0.00000 -0.00000 2.04961 R46 2.04923 -0.00000 0.00000 -0.00000 -0.00000 2.04923 A1 1.54884 0.00000 0.00000 0.00000 0.00000 1.54884 A2 1.89617 0.00000 0.00000 0.00000 0.00000 1.89617 A3 1.78269 0.00000 0.00000 0.00000 0.00000 1.78269 A4 1.77505 0.00000 0.00000 0.00000 0.00000 1.77505 A5 1.91581 -0.00000 0.00000 -0.00000 -0.00000 1.91581 A6 2.10585 0.00000 0.00000 -0.00000 -0.00000 2.10585 A7 2.25380 0.00000 0.00000 0.00000 0.00000 2.25380 A8 1.95270 0.00000 0.00000 -0.00000 -0.00000 1.95270 A9 2.02158 -0.00000 0.00000 -0.00000 -0.00000 2.02158 A10 2.14702 0.00000 0.00000 0.00000 0.00000 2.14702 A11 2.11453 0.00000 0.00000 -0.00000 -0.00000 2.11453 A12 1.92952 0.00000 0.00000 0.00000 0.00000 1.92952 A13 2.21873 0.00000 0.00000 0.00000 0.00000 2.21873 A14 2.13493 -0.00000 0.00000 -0.00000 -0.00000 2.13493 A15 1.94369 -0.00000 0.00000 -0.00000 -0.00000 1.94369 A16 1.88172 0.00000 0.00000 -0.00000 -0.00000 1.88172 A17 1.91143 0.00000 0.00000 0.00000 0.00000 1.91143 A18 1.92816 0.00000 0.00000 -0.00000 -0.00000 1.92816 A19 1.88669 -0.00000 0.00000 0.00000 0.00000 1.88669 A20 1.91213 -0.00000 0.00000 0.00000 0.00000 1.91213 A21 1.81920 -0.00000 0.00000 -0.00000 -0.00000 1.81920 A22 1.94306 -0.00000 0.00000 -0.00000 -0.00000 1.94306 A23 1.95898 0.00000 0.00000 0.00000 0.00000 1.95898 A24 1.89904 -0.00000 0.00000 -0.00000 -0.00000 1.89903 A25 1.93109 -0.00000 0.00000 0.00000 0.00000 1.93109 A26 1.91027 -0.00000 0.00000 0.00000 0.00000 1.91027 A27 2.08985 0.00000 0.00000 0.00000 0.00000 2.08985 A28 2.12190 -0.00000 0.00000 -0.00000 -0.00000 2.12190 A29 2.06513 0.00000 0.00000 0.00000 0.00000 2.06513 A30 2.07752 -0.00000 0.00000 0.00000 0.00000 2.07752 A31 2.12488 -0.00000 0.00000 -0.00000 -0.00000 2.12488 A32 2.07944 0.00000 0.00000 0.00000 0.00000 2.07944 A33 2.06659 0.00000 0.00000 0.00000 0.00000 2.06659 A34 2.08696 -0.00000 0.00000 -0.00000 -0.00000 2.08696 A35 2.12901 -0.00000 0.00000 -0.00000 -0.00000 2.12901 A36 2.06293 -0.00000 0.00000 -0.00000 -0.00000 2.06293 A37 2.07013 0.00000 0.00000 0.00000 0.00000 2.07013 A38 2.14946 0.00000 0.00000 0.00000 0.00000 2.14946 A39 2.09969 0.00000 0.00000 0.00000 0.00000 2.09969 A40 2.05458 0.00000 0.00000 0.00000 0.00000 2.05458 A41 2.09677 0.00000 0.00000 0.00000 0.00000 2.09677 A42 2.13017 -0.00000 0.00000 -0.00000 -0.00000 2.13017 A43 2.23315 0.00000 0.00000 -0.00000 -0.00000 2.23315 A44 2.04278 -0.00000 0.00000 -0.00000 -0.00000 2.04278 A45 2.00701 -0.00000 0.00000 0.00000 0.00000 2.00701 A46 1.96749 -0.00000 0.00000 -0.00000 -0.00000 1.96749 A47 2.18602 0.00000 0.00000 -0.00000 -0.00000 2.18602 A48 2.12821 0.00000 0.00000 0.00000 0.00000 2.12821 A49 1.95267 -0.00000 0.00000 -0.00000 -0.00000 1.95267 A50 2.09826 0.00000 0.00000 0.00000 0.00000 2.09826 A51 2.23221 0.00000 0.00000 0.00000 0.00000 2.23221 A52 2.00290 0.00000 0.00000 0.00000 0.00000 2.00290 A53 2.09908 -0.00000 0.00000 -0.00000 -0.00000 2.09908 A54 2.18119 -0.00000 0.00000 -0.00000 -0.00000 2.18119 A55 2.11977 0.00000 0.00000 0.00000 0.00000 2.11977 A56 2.08573 -0.00000 0.00000 -0.00000 -0.00000 2.08573 A57 2.07768 0.00000 0.00000 -0.00000 -0.00000 2.07768 A58 2.10706 0.00000 0.00000 0.00000 0.00000 2.10706 A59 2.10375 -0.00000 0.00000 -0.00000 -0.00000 2.10375 A60 2.07237 -0.00000 0.00000 -0.00000 -0.00000 2.07237 A61 2.09045 -0.00000 0.00000 -0.00000 -0.00000 2.09045 A62 2.10074 0.00000 0.00000 0.00000 0.00000 2.10074 A63 2.09199 -0.00000 0.00000 -0.00000 -0.00000 2.09199 A64 2.09355 -0.00000 0.00000 -0.00000 -0.00000 2.09355 A65 2.09395 0.00000 0.00000 -0.00000 -0.00000 2.09395 A66 2.09569 0.00000 0.00000 0.00000 0.00000 2.09569 A67 2.09027 -0.00000 0.00000 -0.00000 -0.00000 2.09027 A68 2.09115 0.00000 0.00000 -0.00000 -0.00000 2.09115 A69 2.10177 0.00000 0.00000 0.00000 0.00000 2.10177 A70 2.10736 0.00000 0.00000 0.00000 0.00000 2.10736 A71 2.07637 -0.00000 0.00000 -0.00000 -0.00000 2.07637 A72 2.09945 -0.00000 0.00000 0.00000 0.00000 2.09945 A73 3.14162 -0.00000 0.00000 -0.00000 -0.00000 3.14162 A74 3.14176 -0.00000 0.00000 -0.00000 -0.00000 3.14176 D1 -0.01463 0.00000 0.00000 0.00000 0.00000 -0.01463 D2 3.06954 0.00000 0.00000 0.00000 0.00000 3.06954 D3 0.00536 -0.00000 0.00000 -0.00000 -0.00000 0.00536 D4 3.13754 -0.00000 0.00000 -0.00000 -0.00000 3.13754 D5 -2.98226 0.00000 0.00000 -0.00000 -0.00000 -2.98226 D6 -0.93788 -0.00000 0.00000 -0.00000 -0.00000 -0.93788 D7 1.21037 -0.00000 0.00000 -0.00000 -0.00000 1.21037 D8 0.00320 -0.00000 0.00000 -0.00000 -0.00000 0.00320 D9 3.13438 0.00000 0.00000 0.00000 0.00000 3.13438 D10 -0.01170 0.00000 0.00000 0.00000 0.00000 -0.01170 D11 3.13377 0.00000 0.00000 0.00000 0.00000 3.13377 D12 -0.01327 -0.00000 0.00000 -0.00000 -0.00000 -0.01327 D13 -3.03326 -0.00000 0.00000 -0.00000 -0.00000 -3.03326 D14 0.00624 0.00000 0.00000 0.00000 0.00000 0.00624 D15 -3.12514 0.00000 0.00000 0.00000 0.00000 -3.12514 D16 0.01661 0.00000 0.00000 0.00000 0.00000 0.01661 D17 -3.12864 0.00000 0.00000 0.00000 0.00000 -3.12864 D18 3.02327 0.00000 0.00000 0.00000 0.00000 3.02327 D19 -0.12199 0.00000 0.00000 0.00000 0.00000 -0.12199 D20 1.72661 -0.00000 0.00000 0.00000 0.00000 1.72661 D21 -0.39134 0.00000 0.00000 0.00000 0.00000 -0.39134 D22 -2.47072 -0.00000 0.00000 0.00000 0.00000 -2.47072 D23 -1.26728 0.00000 0.00000 0.00000 0.00000 -1.26728 D24 2.89796 0.00000 0.00000 0.00000 0.00000 2.89796 D25 0.81858 0.00000 0.00000 0.00000 0.00000 0.81858 D26 0.02002 -0.00000 0.00000 -0.00000 -0.00000 0.02002 D27 -3.06631 -0.00000 0.00000 -0.00000 -0.00000 -3.06631 D28 -0.01622 -0.00000 0.00000 -0.00000 -0.00000 -0.01622 D29 3.13137 0.00000 0.00000 -0.00000 -0.00000 3.13137 D30 1.18761 -0.00000 0.00000 -0.00000 -0.00000 1.18761 D31 -0.88702 0.00000 0.00000 -0.00000 -0.00000 -0.88702 D32 -2.98628 0.00000 0.00000 -0.00000 -0.00000 -2.98628 D33 -3.00492 -0.00000 0.00000 -0.00000 -0.00000 -3.00493 D34 1.20363 -0.00000 0.00000 -0.00000 -0.00000 1.20363 D35 -0.89563 0.00000 0.00000 -0.00000 -0.00000 -0.89563 D36 -0.91288 -0.00000 0.00000 -0.00000 -0.00000 -0.91288 D37 -2.98751 -0.00000 0.00000 -0.00000 -0.00000 -2.98751 D38 1.19641 0.00000 0.00000 -0.00000 -0.00000 1.19641 D39 -0.08391 0.00000 0.00000 0.00000 0.00000 -0.08391 D40 -3.10298 0.00000 0.00000 0.00000 0.00000 -3.10298 D41 1.91132 0.00000 0.00000 0.00000 0.00000 1.91132 D42 -1.10775 0.00000 0.00000 0.00000 0.00000 -1.10775 D43 -2.25978 -0.00000 0.00000 0.00000 0.00000 -2.25978 D44 1.00433 -0.00000 0.00000 0.00000 0.00000 1.00433 D45 0.20840 0.00000 0.00000 0.00000 0.00000 0.20841 D46 -2.95869 0.00000 0.00000 0.00000 0.00000 -2.95869 D47 -1.81566 0.00000 0.00000 0.00000 0.00000 -1.81566 D48 1.30043 0.00000 0.00000 0.00000 0.00000 1.30043 D49 2.37499 0.00000 0.00000 0.00000 0.00000 2.37499 D50 -0.79210 0.00000 0.00000 0.00000 0.00000 -0.79210 D51 -3.04063 0.00000 0.00000 0.00000 0.00000 -3.04063 D52 0.04462 0.00000 0.00000 0.00000 0.00000 0.04462 D53 -0.01759 -0.00000 0.00000 0.00000 0.00000 -0.01759 D54 3.06766 0.00000 0.00000 0.00000 0.00000 3.06766 D55 -0.01071 0.00000 0.00000 -0.00000 -0.00000 -0.01071 D56 3.06894 -0.00000 0.00000 -0.00000 -0.00000 3.06894 D57 -3.03146 0.00000 0.00000 0.00000 0.00000 -3.03146 D58 0.04819 -0.00000 0.00000 -0.00000 -0.00000 0.04819 D59 -3.13975 0.00000 0.00000 0.00000 0.00000 -3.13975 D60 -0.03631 0.00000 0.00000 0.00000 0.00000 -0.03631 D61 0.05671 0.00000 0.00000 0.00000 0.00000 0.05671 D62 -3.12304 -0.00000 0.00000 -0.00000 -0.00000 -3.12304 D63 -3.12008 -0.00000 0.00000 -0.00000 -0.00000 -3.12008 D64 0.05955 -0.00000 0.00000 -0.00000 -0.00000 0.05955 D65 0.06010 0.00000 0.00000 -0.00000 -0.00000 0.06010 D66 -3.04346 0.00000 0.00000 0.00000 0.00000 -3.04346 D67 -0.02939 -0.00000 0.00000 -0.00000 -0.00000 -0.02939 D68 3.07232 -0.00000 0.00000 -0.00000 -0.00000 3.07232 D69 3.05382 -0.00000 0.00000 0.00000 0.00000 3.05382 D70 -0.02437 0.00000 0.00000 0.00000 0.00000 -0.02437 D71 0.03405 0.00000 0.00000 -0.00000 -0.00000 0.03405 D72 3.11323 -0.00000 0.00000 -0.00000 -0.00000 3.11323 D73 -3.08248 0.00000 0.00000 0.00000 0.00000 -3.08248 D74 -0.00331 0.00000 0.00000 -0.00000 -0.00000 -0.00331 D75 0.00485 0.00000 0.00000 0.00000 0.00000 0.00485 D76 3.14011 0.00000 0.00000 0.00000 0.00000 3.14011 D77 -3.12643 0.00000 0.00000 0.00000 0.00000 -3.12643 D78 0.00883 -0.00000 0.00000 0.00000 0.00000 0.00883 D79 -3.08525 -0.00000 0.00000 -0.00000 -0.00000 -3.08525 D80 0.05337 -0.00000 0.00000 -0.00000 -0.00000 0.05337 D81 0.06300 0.00000 0.00000 -0.00000 -0.00000 0.06300 D82 -3.08156 0.00000 0.00000 -0.00000 -0.00000 -3.08156 D83 3.14027 -0.00000 0.00000 -0.00000 -0.00000 3.14027 D84 0.00436 -0.00000 0.00000 -0.00000 -0.00000 0.00436 D85 0.00164 -0.00000 0.00000 -0.00000 -0.00000 0.00164 D86 -3.13427 0.00000 0.00000 -0.00000 -0.00000 -3.13427 D87 -3.14043 0.00000 0.00000 0.00000 0.00000 -3.14043 D88 0.00154 0.00000 0.00000 0.00000 0.00000 0.00154 D89 -0.00174 0.00000 0.00000 0.00000 0.00000 -0.00174 D90 3.14023 0.00000 0.00000 0.00000 0.00000 3.14023 D91 -0.00064 0.00000 0.00000 0.00000 0.00000 -0.00064 D92 -3.14017 0.00000 0.00000 0.00000 0.00000 -3.14017 D93 3.13538 -0.00000 0.00000 0.00000 0.00000 3.13538 D94 -0.00415 0.00000 0.00000 0.00000 0.00000 -0.00415 D95 -0.00030 0.00000 0.00000 0.00000 0.00000 -0.00030 D96 -3.14048 0.00000 0.00000 0.00000 0.00000 -3.14048 D97 3.13924 -0.00000 0.00000 0.00000 0.00000 3.13924 D98 -0.00094 0.00000 0.00000 0.00000 0.00000 -0.00094 D99 0.00020 -0.00000 0.00000 -0.00000 -0.00000 0.00020 D100 -3.14138 -0.00000 0.00000 -0.00000 -0.00000 -3.14138 D101 3.14039 -0.00000 0.00000 -0.00000 -0.00000 3.14039 D102 -0.00120 -0.00000 0.00000 -0.00000 -0.00000 -0.00120 D103 0.00082 0.00000 0.00000 0.00000 0.00000 0.00082 D104 -3.14114 0.00000 0.00000 0.00000 0.00000 -3.14114 D105 -3.14078 0.00000 0.00000 0.00000 0.00000 -3.14078 D106 0.00044 -0.00000 0.00000 0.00000 0.00000 0.00044 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000002 0.000006 YES RMS Displacement 0.000000 0.000004 YES Predicted change in Energy=-7.461023D-14 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,22) 1.7865 -DE/DX = 0.0 ! ! R2 R(1,23) 1.6891 -DE/DX = 0.0 ! ! R3 R(2,17) 1.3508 -DE/DX = 0.0 ! ! R4 R(3,20) 1.3735 -DE/DX = 0.0 ! ! R5 R(4,5) 0.967 -DE/DX = 0.0 ! ! R6 R(4,14) 1.4164 -DE/DX = 0.0 ! ! R7 R(6,11) 1.3608 -DE/DX = 0.0 ! ! R8 R(6,12) 1.3225 -DE/DX = 0.0 ! ! R9 R(7,8) 1.3618 -DE/DX = 0.0 ! ! R10 R(7,11) 1.325 -DE/DX = 0.0 ! ! R11 R(8,12) 1.3502 -DE/DX = 0.0 ! ! R12 R(8,13) 1.4431 -DE/DX = 0.0 ! ! R13 R(9,22) 1.3442 -DE/DX = 0.0 ! ! R14 R(9,24) 1.3427 -DE/DX = 0.0 ! ! R15 R(10,31) 1.1689 -DE/DX = 0.0 ! ! R16 R(11,32) 1.0814 -DE/DX = 0.0 ! ! R17 R(12,33) 1.0802 -DE/DX = 0.0 ! ! R18 R(13,14) 1.5509 -DE/DX = 0.0 ! ! R19 R(13,42) 1.0883 -DE/DX = 0.0 ! ! R20 R(13,43) 1.0928 -DE/DX = 0.0 ! ! R21 R(14,15) 1.5606 -DE/DX = 0.0 ! ! R22 R(14,21) 1.477 -DE/DX = 0.0 ! ! R23 R(15,16) 1.3962 -DE/DX = 0.0 ! ! R24 R(15,20) 1.3944 -DE/DX = 0.0 ! ! R25 R(16,17) 1.3882 -DE/DX = 0.0 ! ! R26 R(16,34) 1.0832 -DE/DX = 0.0 ! ! R27 R(17,18) 1.3962 -DE/DX = 0.0 ! ! R28 R(18,19) 1.3803 -DE/DX = 0.0 ! ! R29 R(18,35) 1.0892 -DE/DX = 0.0 ! ! R30 R(19,20) 1.3693 -DE/DX = 0.0 ! ! R31 R(21,22) 1.38 -DE/DX = 0.0 ! ! R32 R(21,36) 1.085 -DE/DX = 0.0 ! ! R33 R(23,24) 1.4031 -DE/DX = 0.0 ! ! R34 R(23,37) 1.0816 -DE/DX = 0.0 ! ! R35 R(24,25) 1.4653 -DE/DX = 0.0 ! ! R36 R(25,26) 1.4028 -DE/DX = 0.0 ! ! R37 R(25,30) 1.4034 -DE/DX = 0.0 ! ! R38 R(26,27) 1.3846 -DE/DX = 0.0 ! ! R39 R(26,38) 1.085 -DE/DX = 0.0 ! ! R40 R(27,28) 1.4034 -DE/DX = 0.0 ! ! R41 R(27,39) 1.0843 -DE/DX = 0.0 ! ! R42 R(28,29) 1.4041 -DE/DX = 0.0 ! ! R43 R(28,31) 1.4246 -DE/DX = 0.0 ! ! R44 R(29,30) 1.3838 -DE/DX = 0.0 ! ! R45 R(29,40) 1.0846 -DE/DX = 0.0 ! ! R46 R(30,41) 1.0844 -DE/DX = 0.0 ! ! A1 A(22,1,23) 88.7419 -DE/DX = 0.0 ! ! A2 A(5,4,14) 108.6426 -DE/DX = 0.0 ! ! A3 A(11,6,12) 102.1406 -DE/DX = 0.0 ! ! A4 A(8,7,11) 101.7028 -DE/DX = 0.0 ! ! A5 A(7,8,12) 109.7676 -DE/DX = 0.0 ! ! A6 A(7,8,13) 120.6561 -DE/DX = 0.0 ! ! A7 A(12,8,13) 129.1333 -DE/DX = 0.0 ! ! A8 A(22,9,24) 111.8813 -DE/DX = 0.0 ! ! A9 A(6,11,7) 115.828 -DE/DX = 0.0 ! ! A10 A(6,11,32) 123.0154 -DE/DX = 0.0 ! ! A11 A(7,11,32) 121.1538 -DE/DX = 0.0 ! ! A12 A(6,12,8) 110.5531 -DE/DX = 0.0 ! ! A13 A(6,12,33) 127.1239 -DE/DX = 0.0 ! ! A14 A(8,12,33) 122.3226 -DE/DX = 0.0 ! ! A15 A(8,13,14) 111.3655 -DE/DX = 0.0 ! ! A16 A(8,13,42) 107.8149 -DE/DX = 0.0 ! ! A17 A(8,13,43) 109.5167 -DE/DX = 0.0 ! ! A18 A(14,13,42) 110.4757 -DE/DX = 0.0 ! ! A19 A(14,13,43) 108.0994 -DE/DX = 0.0 ! ! A20 A(42,13,43) 109.5572 -DE/DX = 0.0 ! ! A21 A(4,14,13) 104.2326 -DE/DX = 0.0 ! ! A22 A(4,14,15) 111.3293 -DE/DX = 0.0 ! ! A23 A(4,14,21) 112.2413 -DE/DX = 0.0 ! ! A24 A(13,14,15) 108.8067 -DE/DX = 0.0 ! ! A25 A(13,14,21) 110.6433 -DE/DX = 0.0 ! ! A26 A(15,14,21) 109.4504 -DE/DX = 0.0 ! ! A27 A(14,15,16) 119.7394 -DE/DX = 0.0 ! ! A28 A(14,15,20) 121.576 -DE/DX = 0.0 ! ! A29 A(16,15,20) 118.3231 -DE/DX = 0.0 ! ! A30 A(15,16,17) 119.0329 -DE/DX = 0.0 ! ! A31 A(15,16,34) 121.7466 -DE/DX = 0.0 ! ! A32 A(17,16,34) 119.1432 -DE/DX = 0.0 ! ! A33 A(2,17,16) 118.4069 -DE/DX = 0.0 ! ! A34 A(2,17,18) 119.5738 -DE/DX = 0.0 ! ! A35 A(16,17,18) 121.9835 -DE/DX = 0.0 ! ! A36 A(17,18,19) 118.1973 -DE/DX = 0.0 ! ! A37 A(17,18,35) 118.6095 -DE/DX = 0.0 ! ! A38 A(19,18,35) 123.1549 -DE/DX = 0.0 ! ! A39 A(18,19,20) 120.3033 -DE/DX = 0.0 ! ! A40 A(3,20,15) 117.7187 -DE/DX = 0.0 ! ! A41 A(3,20,19) 120.1362 -DE/DX = 0.0 ! ! A42 A(15,20,19) 122.0497 -DE/DX = 0.0 ! ! A43 A(14,21,22) 127.95 -DE/DX = 0.0 ! ! A44 A(14,21,36) 117.0425 -DE/DX = 0.0 ! ! A45 A(22,21,36) 114.9931 -DE/DX = 0.0 ! ! A46 A(1,22,9) 112.7288 -DE/DX = 0.0 ! ! A47 A(1,22,21) 125.25 -DE/DX = 0.0 ! ! A48 A(9,22,21) 121.9374 -DE/DX = 0.0 ! ! A49 A(1,23,24) 111.8795 -DE/DX = 0.0 ! ! A50 A(1,23,37) 120.2214 -DE/DX = 0.0 ! ! A51 A(24,23,37) 127.8965 -DE/DX = 0.0 ! ! A52 A(9,24,23) 114.7576 -DE/DX = 0.0 ! ! A53 A(9,24,25) 120.2685 -DE/DX = 0.0 ! ! A54 A(23,24,25) 124.9728 -DE/DX = 0.0 ! ! A55 A(24,25,26) 121.4538 -DE/DX = 0.0 ! ! A56 A(24,25,30) 119.5035 -DE/DX = 0.0 ! ! A57 A(26,25,30) 119.0425 -DE/DX = 0.0 ! ! A58 A(25,26,27) 120.7255 -DE/DX = 0.0 ! ! A59 A(25,26,38) 120.5359 -DE/DX = 0.0 ! ! A60 A(27,26,38) 118.7378 -DE/DX = 0.0 ! ! A61 A(26,27,28) 119.774 -DE/DX = 0.0 ! ! A62 A(26,27,39) 120.3636 -DE/DX = 0.0 ! ! A63 A(28,27,39) 119.8623 -DE/DX = 0.0 ! ! A64 A(27,28,29) 119.9516 -DE/DX = 0.0 ! ! A65 A(27,28,31) 119.9743 -DE/DX = 0.0 ! ! A66 A(29,28,31) 120.074 -DE/DX = 0.0 ! ! A67 A(28,29,30) 119.7635 -DE/DX = 0.0 ! ! A68 A(28,29,40) 119.8141 -DE/DX = 0.0 ! ! A69 A(30,29,40) 120.4224 -DE/DX = 0.0 ! ! A70 A(25,30,29) 120.7429 -DE/DX = 0.0 ! ! A71 A(25,30,41) 118.9673 -DE/DX = 0.0 ! ! A72 A(29,30,41) 120.2897 -DE/DX = 0.0 ! ! A73 L(10,31,28,39,-1) 180.0013 -DE/DX = 0.0 ! ! A74 L(10,31,28,39,-2) 180.0097 -DE/DX = 0.0 ! ! D1 D(23,1,22,9) -0.8381 -DE/DX = 0.0 ! ! D2 D(23,1,22,21) 175.8717 -DE/DX = 0.0 ! ! D3 D(22,1,23,24) 0.3074 -DE/DX = 0.0 ! ! D4 D(22,1,23,37) 179.768 -DE/DX = 0.0 ! ! D5 D(5,4,14,13) -170.8709 -DE/DX = 0.0 ! ! D6 D(5,4,14,15) -53.7364 -DE/DX = 0.0 ! ! D7 D(5,4,14,21) 69.349 -DE/DX = 0.0 ! ! D8 D(12,6,11,7) 0.1834 -DE/DX = 0.0 ! ! D9 D(12,6,11,32) 179.5865 -DE/DX = 0.0 ! ! D10 D(11,6,12,8) -0.6705 -DE/DX = 0.0 ! ! D11 D(11,6,12,33) 179.5517 -DE/DX = 0.0 ! ! D12 D(11,7,8,12) -0.7603 -DE/DX = 0.0 ! ! D13 D(11,7,8,13) -173.7928 -DE/DX = 0.0 ! ! D14 D(8,7,11,6) 0.3575 -DE/DX = 0.0 ! ! D15 D(8,7,11,32) -179.0575 -DE/DX = 0.0 ! ! D16 D(7,8,12,6) 0.9519 -DE/DX = 0.0 ! ! D17 D(7,8,12,33) -179.2578 -DE/DX = 0.0 ! ! D18 D(13,8,12,6) 173.2204 -DE/DX = 0.0 ! ! D19 D(13,8,12,33) -6.9892 -DE/DX = 0.0 ! ! D20 D(7,8,13,14) 98.9273 -DE/DX = 0.0 ! ! D21 D(7,8,13,42) -22.4222 -DE/DX = 0.0 ! ! D22 D(7,8,13,43) -141.562 -DE/DX = 0.0 ! ! D23 D(12,8,13,14) -72.6097 -DE/DX = 0.0 ! ! D24 D(12,8,13,42) 166.0408 -DE/DX = 0.0 ! ! D25 D(12,8,13,43) 46.901 -DE/DX = 0.0 ! ! D26 D(24,9,22,1) 1.1472 -DE/DX = 0.0 ! ! D27 D(24,9,22,21) -175.6868 -DE/DX = 0.0 ! ! D28 D(22,9,24,23) -0.9296 -DE/DX = 0.0 ! ! D29 D(22,9,24,25) 179.4145 -DE/DX = 0.0 ! ! D30 D(8,13,14,4) 68.0452 -DE/DX = 0.0 ! ! D31 D(8,13,14,15) -50.8226 -DE/DX = 0.0 ! ! D32 D(8,13,14,21) -171.1013 -DE/DX = 0.0 ! ! D33 D(42,13,14,4) -172.1695 -DE/DX = 0.0 ! ! D34 D(42,13,14,15) 68.9627 -DE/DX = 0.0 ! ! D35 D(42,13,14,21) -51.3161 -DE/DX = 0.0 ! ! D36 D(43,13,14,4) -52.304 -DE/DX = 0.0 ! ! D37 D(43,13,14,15) -171.1718 -DE/DX = 0.0 ! ! D38 D(43,13,14,21) 68.5494 -DE/DX = 0.0 ! ! D39 D(4,14,15,16) -4.8074 -DE/DX = 0.0 ! ! D40 D(4,14,15,20) -177.7876 -DE/DX = 0.0 ! ! D41 D(13,14,15,16) 109.5107 -DE/DX = 0.0 ! ! D42 D(13,14,15,20) -63.4695 -DE/DX = 0.0 ! ! D43 D(21,14,15,16) -129.4759 -DE/DX = 0.0 ! ! D44 D(21,14,15,20) 57.5439 -DE/DX = 0.0 ! ! D45 D(4,14,21,22) 11.9407 -DE/DX = 0.0 ! ! D46 D(4,14,21,36) -169.5204 -DE/DX = 0.0 ! ! D47 D(13,14,21,22) -104.0297 -DE/DX = 0.0 ! ! D48 D(13,14,21,36) 74.5092 -DE/DX = 0.0 ! ! D49 D(15,14,21,22) 136.0769 -DE/DX = 0.0 ! ! D50 D(15,14,21,36) -45.3842 -DE/DX = 0.0 ! ! D51 D(14,15,16,17) -174.215 -DE/DX = 0.0 ! ! D52 D(14,15,16,34) 2.5566 -DE/DX = 0.0 ! ! D53 D(20,15,16,17) -1.0077 -DE/DX = 0.0 ! ! D54 D(20,15,16,34) 175.7639 -DE/DX = 0.0 ! ! D55 D(14,15,20,3) -0.6137 -DE/DX = 0.0 ! ! D56 D(14,15,20,19) 175.8375 -DE/DX = 0.0 ! ! D57 D(16,15,20,3) -173.69 -DE/DX = 0.0 ! ! D58 D(16,15,20,19) 2.7612 -DE/DX = 0.0 ! ! D59 D(15,16,17,2) -179.8942 -DE/DX = 0.0 ! ! D60 D(15,16,17,18) -2.0801 -DE/DX = 0.0 ! ! D61 D(34,16,17,2) 3.249 -DE/DX = 0.0 ! ! D62 D(34,16,17,18) -178.9369 -DE/DX = 0.0 ! ! D63 D(2,17,18,19) -178.7672 -DE/DX = 0.0 ! ! D64 D(2,17,18,35) 3.4118 -DE/DX = 0.0 ! ! D65 D(16,17,18,19) 3.4435 -DE/DX = 0.0 ! ! D66 D(16,17,18,35) -174.3774 -DE/DX = 0.0 ! ! D67 D(17,18,19,20) -1.6841 -DE/DX = 0.0 ! ! D68 D(35,18,19,20) 176.0308 -DE/DX = 0.0 ! ! D69 D(18,19,20,3) 174.9712 -DE/DX = 0.0 ! ! D70 D(18,19,20,15) -1.3962 -DE/DX = 0.0 ! ! D71 D(14,21,22,1) 1.9511 -DE/DX = 0.0 ! ! D72 D(14,21,22,9) 178.3748 -DE/DX = 0.0 ! ! D73 D(36,21,22,1) -176.6131 -DE/DX = 0.0 ! ! D74 D(36,21,22,9) -0.1894 -DE/DX = 0.0 ! ! D75 D(1,23,24,9) 0.278 -DE/DX = 0.0 ! ! D76 D(1,23,24,25) 179.9153 -DE/DX = 0.0 ! ! D77 D(37,23,24,9) -179.1314 -DE/DX = 0.0 ! ! D78 D(37,23,24,25) 0.5059 -DE/DX = 0.0 ! ! D79 D(9,24,25,26) -176.7716 -DE/DX = 0.0 ! ! D80 D(9,24,25,30) 3.058 -DE/DX = 0.0 ! ! D81 D(23,24,25,26) 3.6098 -DE/DX = 0.0 ! ! D82 D(23,24,25,30) -176.5606 -DE/DX = 0.0 ! ! D83 D(24,25,26,27) 179.9244 -DE/DX = 0.0 ! ! D84 D(24,25,26,38) 0.2498 -DE/DX = 0.0 ! ! D85 D(30,25,26,27) 0.0941 -DE/DX = 0.0 ! ! D86 D(30,25,26,38) -179.5805 -DE/DX = 0.0 ! ! D87 D(24,25,30,29) -179.9332 -DE/DX = 0.0 ! ! D88 D(24,25,30,41) 0.0881 -DE/DX = 0.0 ! ! D89 D(26,25,30,29) -0.0995 -DE/DX = 0.0 ! ! D90 D(26,25,30,41) 179.9218 -DE/DX = 0.0 ! ! D91 D(25,26,27,28) -0.0366 -DE/DX = 0.0 ! ! D92 D(25,26,27,39) -179.9184 -DE/DX = 0.0 ! ! D93 D(38,26,27,28) 179.6438 -DE/DX = 0.0 ! ! D94 D(38,26,27,39) -0.238 -DE/DX = 0.0 ! ! D95 D(26,27,28,29) -0.017 -DE/DX = 0.0 ! ! D96 D(26,27,28,31) -179.9365 -DE/DX = 0.0 ! ! D97 D(39,27,28,29) 179.8654 -DE/DX = 0.0 ! ! D98 D(39,27,28,31) -0.0541 -DE/DX = 0.0 ! ! D99 D(27,28,29,30) 0.0117 -DE/DX = 0.0 ! ! D100 D(27,28,29,40) -179.9879 -DE/DX = 0.0 ! ! D101 D(31,28,29,30) 179.9311 -DE/DX = 0.0 ! ! D102 D(31,28,29,40) -0.0685 -DE/DX = 0.0 ! ! D103 D(28,29,30,25) 0.0472 -DE/DX = 0.0 ! ! D104 D(28,29,30,41) -179.9743 -DE/DX = 0.0 ! ! D105 D(40,29,30,25) -179.9532 -DE/DX = 0.0 ! ! D106 D(40,29,30,41) 0.0253 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad ---------------------------------------------------------------------- Electric dipole moment (input orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.436040D+01 0.110830D+02 0.369690D+02 x -0.497717D-02 -0.126507D-01 -0.421982D-01 y -0.363240D+01 -0.923264D+01 -0.307968D+02 z 0.241221D+01 0.613123D+01 0.204516D+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 0.638146D+03 0.945634D+02 0.105216D+03 aniso 0.990747D+03 0.146814D+03 0.163352D+03 xx 0.208753D+03 0.309340D+02 0.344187D+02 yx -0.511700D+02 -0.758261D+01 -0.843680D+01 yy 0.505123D+03 0.748516D+02 0.832836D+02 zx -0.116033D+02 -0.171942D+01 -0.191312D+01 zy -0.255439D+03 -0.378521D+02 -0.421161D+02 zz 0.120056D+04 0.177905D+03 0.197946D+03 ---------------------------------------------------------------------- Dipole orientation: 16 4.12209650 17.83797015 -0.31009903 9 0.06832423 9.38744938 -10.47963266 9 5.34481489 18.22178581 -10.96801183 8 4.85906432 14.15549676 -4.06775584 1 3.06487834 13.95837994 -3.78205184 7 9.34332667 9.04342008 -7.99414926 7 9.06489452 12.73220602 -10.18670642 7 8.77021642 13.14161495 -7.66313059 7 3.36046313 21.91988304 -2.99996515 7 0.18116721 34.82331583 2.48878510 6 9.40861944 10.25319053 -10.26231200 6 8.91961838 10.92617896 -6.40625933 6 8.08911479 15.61004778 -6.72513303 6 5.21822840 15.78341597 -6.16174932 6 3.72708001 14.83777492 -8.52373139 6 2.43785881 12.53806803 -8.42316134 6 1.31301118 11.61260800 -10.60500140 6 1.36282278 12.95053242 -12.87853223 6 2.69123866 15.19375108 -12.95961638 6 3.86412381 16.09413068 -10.83599732 6 4.48447575 18.41536041 -5.59183874 6 3.95108804 19.46340560 -3.26413013 6 3.42726629 20.58408902 1.16106532 6 3.08641047 22.56975596 -0.56263935 6 2.46398361 25.17885542 0.12467349 6 2.29097848 25.93810174 2.65863036 6 1.70371293 28.41209224 3.27583021 6 1.27724822 30.18430996 1.34945991 6 1.44785309 29.44429896 -1.19290333 6 2.03628234 26.96654179 -1.78706085 6 0.67500139 32.73251169 1.97532947 1 9.73688380 9.28484830 -12.03171119 1 8.71528273 10.80560800 -4.37881777 1 2.37525951 11.41224640 -6.71476222 1 0.29973367 12.21336362 -14.47937703 1 4.38348926 19.71794750 -7.17203532 1 3.27737813 20.65051568 3.19841449 1 2.62533803 24.59696191 4.17316622 1 1.57531284 28.98751814 5.23828847 1 1.11781380 30.81748177 -2.67827379 1 2.17299445 26.37768796 -3.74509412 1 8.62803500 16.99436164 -8.14744457 1 9.11109052 15.98760070 -4.97087902 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.436040D+01 0.110830D+02 0.369690D+02 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.436040D+01 0.110830D+02 0.369690D+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 0.638146D+03 0.945634D+02 0.105216D+03 aniso 0.990747D+03 0.146814D+03 0.163352D+03 xx 0.208791D+03 0.309396D+02 0.344250D+02 yx -0.371620D+02 -0.550684D+01 -0.612719D+01 yy 0.752338D+03 0.111485D+03 0.124044D+03 zx 0.373145D+02 0.552944D+01 0.615233D+01 zy 0.419600D+03 0.621782D+02 0.691826D+02 zz 0.953307D+03 0.141266D+03 0.157179D+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,2.1757261782,5.357356215 9,7.7751654618\F,0.0394444085,7.3678178169,1.070416462\F,2.8290736845, 10.1676143556,4.8250452956\O,2.5691751389,5.935564585,5.0522408264\H,1 .6196248879,5.7524947187,5.047901238\N,4.946170368,6.1684321715,1.6519 753204\N,4.7989598826,8.2149371307,2.6360618914\N,4.6413661306,7.22242 54487,3.5551275531\N,1.7729898622,7.7383311285,8.7866761592\N,0.083084 7441,9.0971991172,16.0797414179\C,4.9816998987,7.5224332613,1.52131981 05\C,4.7203847124,6.0197548101,2.9465374745\C,4.2795767199,7.531775077 1,4.9174620149\C,2.7599738761,7.3351033053,5.1570812594\C,1.9726258467 ,8.0999789347,4.0478572336\C,1.2910842134,7.3828329823,3.0627474513\C, 0.6974586852,8.0740864259,2.0153767651\C,0.7247576668,9.4679754743,1.9 396341266\C,1.4270467495,10.1599821266,2.9055704641\C,2.046135904,9.48 70363044,3.9248701098\C,2.3704921277,7.8545999431,6.4837084522\C,2.086 4902124,7.1354672262,7.6268186905\C,1.8062599129,5.5129675013,9.415985 2139\C,1.6262848139,6.8542289224,9.7865079544\C,1.295650574,7.31524765 6,11.1375006843\C,1.2023237313,6.4205337588,12.213896548\C,0.890382161 ,6.8728962034,13.4848256065\C,0.6652963927,8.2410394315,13.7018730669\ C,0.7573519244,9.1450909215,12.6314942695\C,1.0698966018,8.6814677475, 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