Entering Gaussian System, Link 0=g16 Input=isavuconazole_2113413_M06L_tetrahydrofuran.com Output=isavuconazole_2113413_M06L_tetrahydrofuran.log Initial command: /opt/g16/l1.exe "/tmp/Gau-32961.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= 32963. 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 25-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=tetrahydrofuran) ---------------------------------------------------------------------- 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=20,74=-53,75=-5/1,2,3; 4//1; 5/5=2,38=5,53=20/2; 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=20,74=-53,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5,53=20/2; 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 : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.91D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36813027. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2802. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 1904 41. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2802. Iteration 1 A^-1*A deviation from orthogonality is 2.54D-15 for 1696 220. EnCoef did 1 forward-backward iterations EnCoef did 35 forward-backward iterations Rare condition: small coef for last iteration: 0.000D+00 Restarting incremental Fock formation. Error on total polarization charges = 0.00870 SCF Done: E(RM06L) = -1754.61299404 A.U. after 22 cycles NFock= 22 Conv=0.68D-08 -V/T= 2.0065 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -88.60410 -24.53283 -24.53263 -19.02823 -14.28525 Alpha occ. eigenvalues -- -14.22000 -14.21735 -14.20101 -14.18907 -10.17518 Alpha occ. eigenvalues -- -10.15763 -10.15476 -10.14869 -10.13774 -10.13178 Alpha occ. eigenvalues -- -10.13022 -10.12914 -10.12139 -10.11631 -10.11490 Alpha occ. eigenvalues -- -10.11146 -10.10833 -10.10162 -10.09945 -10.09847 Alpha occ. eigenvalues -- -10.09537 -10.08995 -10.08082 -10.07790 -10.06183 Alpha occ. eigenvalues -- -7.95699 -5.86841 -5.86428 -5.86066 -1.20733 Alpha occ. eigenvalues -- -1.20270 -1.05073 -1.04007 -0.95686 -0.88162 Alpha occ. eigenvalues -- -0.87710 -0.85132 -0.84033 -0.81730 -0.79876 Alpha occ. eigenvalues -- -0.79441 -0.77403 -0.74201 -0.74073 -0.71776 Alpha occ. eigenvalues -- -0.71244 -0.68480 -0.63910 -0.62599 -0.60104 Alpha occ. eigenvalues -- -0.59716 -0.58460 -0.57937 -0.56701 -0.55778 Alpha occ. eigenvalues -- -0.54306 -0.53278 -0.51617 -0.50863 -0.50397 Alpha occ. eigenvalues -- -0.49323 -0.48053 -0.46788 -0.46456 -0.45831 Alpha occ. eigenvalues -- -0.44491 -0.43537 -0.42804 -0.42629 -0.42018 Alpha occ. eigenvalues -- -0.41822 -0.40989 -0.40816 -0.40239 -0.39825 Alpha occ. eigenvalues -- -0.39389 -0.39065 -0.38673 -0.38208 -0.38010 Alpha occ. eigenvalues -- -0.37199 -0.35549 -0.35320 -0.34032 -0.33929 Alpha occ. eigenvalues -- -0.33669 -0.33439 -0.32863 -0.32133 -0.31207 Alpha occ. eigenvalues -- -0.30528 -0.29770 -0.29402 -0.28384 -0.27439 Alpha occ. eigenvalues -- -0.27184 -0.25962 -0.25363 -0.24957 -0.24247 Alpha occ. eigenvalues -- -0.23814 -0.21643 -0.17862 Alpha virt. eigenvalues -- -0.16784 -0.09770 -0.05291 -0.04305 -0.03135 Alpha virt. eigenvalues -- 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-0.000000 3 F 0.000000 0.000000 0.000000 -0.000016 -0.000010 0.013900 4 O 0.000000 0.000000 0.002809 0.009023 -0.000000 0.002623 5 H 0.000000 0.000000 -0.000099 -0.001624 0.000000 0.000022 6 N 0.000000 -0.039909 -0.027924 0.000066 0.000000 -0.000000 7 N 0.000000 -0.046649 0.002740 -0.000053 -0.000002 -0.000005 8 N 0.000000 0.005047 -0.040767 0.000099 -0.000000 -0.000008 9 N -0.000000 -0.000000 -0.000000 0.000000 -0.000000 0.000708 10 N 0.875277 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.404448 0.005981 -0.000029 0.000002 -0.000000 12 C 0.000000 0.006210 0.390322 0.000656 -0.000000 -0.000005 13 C 0.000000 -0.000125 0.002147 -0.000653 0.000001 -0.000513 14 C 0.000000 0.000001 -0.000151 -0.007216 0.000011 -0.025095 15 C -0.000000 -0.000007 0.000079 -0.040022 0.000615 -0.006846 16 C 0.000000 -0.000001 0.000021 0.363780 0.003813 -0.000192 17 C 0.000000 0.000005 -0.000001 -0.019537 -0.041239 0.000001 18 C 0.000000 0.000011 0.000000 0.004900 0.366870 -0.000010 19 C -0.000000 0.000003 0.000000 0.000189 -0.026708 0.000144 20 C 0.000000 0.000001 -0.000004 0.002555 0.001761 -0.000093 21 C -0.000000 -0.000000 0.000026 0.000413 0.000001 0.359161 22 C -0.000000 -0.000000 -0.000000 -0.000011 -0.000000 -0.030541 23 C -0.000000 -0.000000 0.000000 -0.000000 0.000000 0.000049 24 C -0.000007 0.000000 0.000000 -0.000000 0.000000 0.000338 25 C 0.000627 0.000000 -0.000000 -0.000000 0.000000 -0.000010 26 C 0.004704 0.000000 0.000000 -0.000000 -0.000000 0.000000 27 C -0.039780 0.000000 0.000000 0.000000 -0.000000 -0.000000 28 C 0.269283 0.000000 -0.000000 -0.000000 0.000000 0.000000 29 C -0.039819 -0.000000 -0.000000 -0.000000 0.000000 0.000000 30 C 0.004199 -0.000000 0.000000 0.000000 -0.000000 -0.000004 31 C 4.656352 0.000000 -0.000000 -0.000000 0.000000 0.000000 32 H 0.000000 0.499249 -0.000096 0.000000 0.000000 0.000000 33 H -0.000000 -0.000096 0.466868 0.000043 0.000000 -0.000001 34 H -0.000000 0.000000 0.000043 0.527066 -0.000137 -0.000024 35 H 0.000000 0.000000 0.000000 -0.000137 0.524404 0.000000 36 H 0.000000 0.000000 -0.000001 -0.000024 0.000000 0.478158 37 H 0.000000 0.000000 -0.000000 -0.000000 0.000000 0.000001 38 H -0.000171 -0.000000 0.000000 0.000000 -0.000000 0.000000 39 H -0.003421 0.000000 0.000000 -0.000000 0.000000 0.000000 40 H -0.003634 -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 -0.000020 -0.000102 -0.000004 -0.000000 0.000009 43 H 0.000000 0.000006 0.000535 -0.000011 -0.000000 0.000102 37 38 39 40 41 42 1 S -0.027777 0.000009 -0.000000 -0.000000 0.000068 -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 0.008881 4 O -0.000000 -0.000000 -0.000000 -0.000000 0.000000 0.002711 5 H -0.000000 0.000000 0.000000 0.000000 -0.000000 -0.000189 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 0.003252 8 N -0.000000 0.000000 -0.000000 -0.000000 0.000000 -0.031287 9 N 0.003514 -0.000011 0.000001 -0.000004 0.013907 0.000002 10 N 0.000000 -0.000000 0.000720 0.000692 -0.000000 0.000000 11 C 0.000000 -0.000000 0.000000 -0.000000 0.000000 -0.000127 12 C -0.000000 0.000000 -0.000000 0.000000 0.000000 0.003518 13 C -0.000000 -0.000000 -0.000000 -0.000000 -0.000000 0.383973 14 C -0.000001 -0.000000 -0.000000 -0.000000 0.000000 -0.032055 15 C -0.000000 -0.000000 0.000000 0.000000 0.000000 -0.005397 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000086 17 C 0.000000 -0.000000 0.000000 0.000000 0.000000 0.000011 18 C -0.000000 -0.000000 -0.000000 -0.000000 0.000000 -0.000007 19 C 0.000000 -0.000000 -0.000000 -0.000000 -0.000000 0.000067 20 C 0.000000 0.000000 -0.000000 -0.000000 -0.000000 0.000511 21 C -0.000075 0.000000 0.000000 -0.000000 -0.000020 -0.001319 22 C 0.002775 -0.000001 -0.000000 0.000000 -0.000278 0.000256 23 C 0.362536 0.003654 0.000003 0.000002 0.000500 0.000000 24 C -0.008930 -0.008152 -0.000143 -0.000129 -0.009034 0.000000 25 C -0.003329 -0.035060 0.001415 0.001540 -0.035923 0.000000 26 C 0.001533 0.370849 -0.024372 0.000440 0.003608 0.000000 27 C 0.000077 -0.026147 0.375585 0.003311 0.000465 -0.000000 28 C -0.000000 0.002359 -0.035566 -0.036394 0.002405 0.000000 29 C 0.000001 0.000544 0.003208 0.376069 -0.030002 0.000000 30 C -0.000173 0.003747 0.000506 -0.024371 0.375527 0.000000 31 C 0.000000 -0.000171 -0.003421 -0.003634 -0.000144 0.000000 32 H 0.000000 -0.000000 0.000000 -0.000000 -0.000000 -0.000020 33 H -0.000000 0.000000 0.000000 0.000000 -0.000000 -0.000102 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 0.000009 37 H 0.444145 0.000650 0.000001 0.000000 -0.000005 0.000000 38 H 0.000650 0.531556 -0.003706 0.000016 -0.000142 0.000000 39 H 0.000001 -0.003706 0.497463 -0.000136 0.000016 0.000000 40 H 0.000000 0.000016 -0.000136 0.498370 -0.003442 0.000000 41 H -0.000005 -0.000142 0.000016 -0.003442 0.503623 0.000000 42 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.493166 43 H 0.000000 -0.000000 0.000000 -0.000000 -0.000000 -0.018261 43 1 S 0.000677 2 F -0.000000 3 F 0.000123 4 O -0.001644 5 H -0.000188 6 N 0.000071 7 N 0.002584 8 N -0.035978 9 N -0.000020 10 N 0.000000 11 C -0.000258 12 C -0.001305 13 C 0.390014 14 C -0.039635 15 C 0.005363 16 C 0.000027 17 C -0.000001 18 C -0.000000 19 C -0.000001 20 C 0.000026 21 C -0.002693 22 C 0.001097 23 C -0.000004 24 C -0.000002 25 C 0.000000 26 C 0.000000 27 C 0.000000 28 C -0.000000 29 C -0.000000 30 C 0.000000 31 C 0.000000 32 H 0.000006 33 H 0.000535 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 -0.018261 43 H 0.512259 Mulliken charges: 1 1 S 0.372296 2 F -0.327783 3 F -0.335292 4 O -0.600392 5 H 0.361828 6 N -0.517865 7 N -0.298420 8 N -0.273893 9 N -0.515371 10 N -0.519728 11 C 0.190999 12 C 0.263946 13 C -0.082670 14 C 0.234809 15 C -0.018352 16 C -0.245291 17 C 0.414540 18 C -0.242742 19 C -0.167268 20 C 0.366590 21 C -0.130984 22 C 0.078458 23 C -0.385008 24 C 0.320436 25 C 0.064597 26 C -0.159068 27 C -0.137255 28 C 0.065119 29 C -0.131799 30 C -0.146190 31 C 0.276535 32 H 0.171825 33 H 0.197547 34 H 0.161507 35 H 0.170757 36 H 0.203990 37 H 0.225058 38 H 0.160006 39 H 0.188429 40 H 0.187672 41 H 0.178808 42 H 0.192508 43 H 0.187113 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 0.372296 2 F -0.327783 3 F -0.335292 4 O -0.238564 6 N -0.517865 7 N -0.298420 8 N -0.273893 9 N -0.515371 10 N -0.519728 11 C 0.362824 12 C 0.461493 13 C 0.296951 14 C 0.234809 15 C -0.018352 16 C -0.083783 17 C 0.414540 18 C -0.071985 19 C -0.167268 20 C 0.366590 21 C 0.073006 22 C 0.078458 23 C -0.159950 24 C 0.320436 25 C 0.064597 26 C 0.000938 27 C 0.051174 28 C 0.065119 29 C 0.055873 30 C 0.032618 31 C 0.276535 Electronic spatial extent (au): = 102100.3563 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0084 Y= -7.6939 Z= 3.9457 Tot= 8.6466 Quadrupole moment (field-independent basis, Debye-Ang): XX= -182.1175 YY= -289.0212 ZZ= -212.1866 XY= -10.4740 XZ= 32.7193 YZ= -45.8905 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 45.6576 YY= -61.2461 ZZ= 15.5885 XY= -10.4740 XZ= 32.7193 YZ= -45.8905 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -1147.5260 YYY= -5314.0156 ZZZ= -5523.0914 XYY= -537.6541 XXY= -1397.4777 XXZ= -1158.8803 XZZ= 8.3388 YZZ= -2479.3923 YYZ= -2051.9139 XYZ= 157.1347 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -7364.0654 YYYY= -76963.1606 ZZZZ= -115990.8005 XXXY= -8405.6776 XXXZ= -5580.5842 YYYX= -10250.9296 YYYZ= -37496.2443 ZZZX= -1651.8331 ZZZY= -54011.9349 XXYY= -12337.5888 XXZZ= -12516.5858 YYZZ= -36740.1478 XXYZ= -9039.9254 YYXZ= -1265.8831 ZZXY= -468.8641 N-N= 2.810349274074D+03 E-N=-9.728458736090D+03 KE= 1.743348582487D+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 -0.001188904 0.001628244 0.003367083 2 9 -0.001212243 -0.002240529 -0.002409349 3 9 0.001940583 0.002108536 0.002054616 4 8 -0.003823221 0.001741567 -0.000094045 5 1 0.003996919 -0.000452663 -0.000145872 6 7 0.000165091 0.001245805 -0.002008655 7 7 0.000358275 -0.001897233 -0.000230506 8 7 -0.000584599 -0.001403135 -0.001784502 9 7 -0.000216501 0.000697675 0.001005399 10 7 -0.000187064 0.000293273 0.000702597 11 6 0.000773823 0.002288322 -0.004103790 12 6 -0.000907302 -0.001290563 0.005699088 13 6 0.001564969 0.000645912 0.003876755 14 6 -0.001186426 -0.004045754 -0.000738064 15 6 0.001368217 0.000577841 0.001747849 16 6 0.000639847 -0.002210068 -0.001162849 17 6 0.000820122 0.002849966 0.002686483 18 6 -0.001629647 -0.003513950 -0.001121297 19 6 0.002168747 0.009224248 0.001660325 20 6 -0.004404338 -0.006416247 -0.004762519 21 6 0.000286835 0.001554722 0.001272243 22 6 0.000344307 -0.002652947 -0.001112524 23 6 0.001164269 -0.003389424 -0.002881535 24 6 -0.000227503 0.002859932 -0.000474882 25 6 -0.000230220 0.000285901 0.000584071 26 6 0.000459330 -0.002870528 -0.000428692 27 6 -0.000308399 -0.001539001 0.002242367 28 6 0.000245886 -0.000505262 -0.000852998 29 6 -0.000438766 0.003201945 0.000281472 30 6 0.000105327 0.001020780 -0.001004892 31 6 0.000377138 -0.000476352 -0.001471581 32 1 -0.000112215 -0.000513491 0.001053320 33 1 0.000216837 0.001786547 -0.000365240 34 1 -0.000412256 0.001387633 0.000842122 35 1 0.000732305 -0.000572586 0.000581166 36 1 0.000267504 -0.001082692 -0.000191306 37 1 0.000242891 0.001090714 -0.001145851 38 1 -0.000357949 0.001913214 0.000548049 39 1 0.000261198 0.000743327 -0.001628508 40 1 0.000317666 -0.001534037 -0.000624930 41 1 -0.000317206 -0.000525750 0.001655894 42 1 -0.000261466 -0.001452878 0.000122817 43 1 -0.000811864 0.001438988 -0.001239328 ------------------------------------------------------------------- Cartesian Forces: Max 0.009224248 RMS 0.001992525 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005472805 RMS 0.001042015 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=-8.95763567D-04 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.03306988 RMS(Int)= 0.00028615 Iteration 2 RMS(Cart)= 0.00052373 RMS(Int)= 0.00001050 Iteration 3 RMS(Cart)= 0.00000012 RMS(Int)= 0.00001050 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.38953 -0.00151 0.00000 -0.00572 -0.00572 3.38381 R2 3.21401 -0.00376 0.00000 -0.01062 -0.01062 3.20339 R3 2.53881 0.00345 0.00000 0.00610 0.00610 2.54491 R4 2.57162 0.00350 0.00000 0.00663 0.00663 2.57825 R5 1.83514 -0.00387 0.00000 -0.00727 -0.00727 1.82787 R6 2.68801 -0.00128 0.00000 -0.00304 -0.00304 2.68498 R7 2.57122 0.00029 0.00000 0.00093 0.00093 2.57215 R8 2.49092 0.00387 0.00000 0.00634 0.00634 2.49726 R9 2.57491 0.00094 0.00000 0.00142 0.00142 2.57633 R10 2.50203 0.00037 0.00000 0.00068 0.00068 2.50271 R11 2.55822 -0.00244 0.00000 -0.00476 -0.00477 2.55346 R12 2.72082 0.00159 0.00000 0.00401 0.00401 2.72482 R13 2.53329 0.00075 0.00000 0.00139 0.00139 2.53468 R14 2.54507 -0.00111 0.00000 -0.00190 -0.00190 2.54317 R15 2.20801 0.00078 0.00000 0.00064 0.00064 2.20865 R16 2.04697 -0.00117 0.00000 -0.00329 -0.00329 2.04368 R17 2.04639 -0.00175 0.00000 -0.00490 -0.00490 2.04149 R18 2.92688 0.00030 0.00000 0.00107 0.00107 2.92795 R19 2.06152 -0.00142 0.00000 -0.00409 -0.00409 2.05743 R20 2.07163 -0.00205 0.00000 -0.00599 -0.00599 2.06563 R21 2.95316 0.00051 0.00000 0.00190 0.00190 2.95506 R22 2.78811 -0.00006 0.00000 -0.00018 -0.00018 2.78793 R23 2.63833 -0.00065 0.00000 -0.00165 -0.00165 2.63667 R24 2.63674 0.00049 0.00000 0.00106 0.00107 2.63780 R25 2.62482 -0.00019 0.00000 -0.00063 -0.00064 2.62418 R26 2.05098 -0.00139 0.00000 -0.00392 -0.00392 2.04707 R27 2.64303 0.00040 0.00000 0.00087 0.00087 2.64389 R28 2.58854 0.00368 0.00000 0.00743 0.00743 2.59598 R29 2.05984 -0.00106 0.00000 -0.00305 -0.00305 2.05679 R30 2.57893 0.00141 0.00000 0.00293 0.00294 2.58187 R31 2.61369 -0.00115 0.00000 -0.00237 -0.00237 2.61132 R32 2.05330 -0.00111 0.00000 -0.00315 -0.00315 2.05015 R33 2.63832 0.00222 0.00000 0.00479 0.00479 2.64311 R34 2.04806 -0.00157 0.00000 -0.00440 -0.00440 2.04366 R35 2.76975 0.00002 0.00000 0.00004 0.00004 2.76979 R36 2.65009 0.00042 0.00000 0.00094 0.00094 2.65102 R37 2.65117 0.00074 0.00000 0.00163 0.00163 2.65280 R38 2.61643 -0.00047 0.00000 -0.00097 -0.00097 2.61546 R39 2.05659 -0.00200 0.00000 -0.00569 -0.00569 2.05090 R40 2.65179 0.00047 0.00000 0.00105 0.00105 2.65284 R41 2.05433 -0.00174 0.00000 -0.00495 -0.00495 2.04939 R42 2.65217 0.00041 0.00000 0.00090 0.00090 2.65308 R43 2.69363 -0.00081 0.00000 -0.00194 -0.00194 2.69169 R44 2.61608 -0.00076 0.00000 -0.00158 -0.00158 2.61449 R45 2.05461 -0.00164 0.00000 -0.00466 -0.00466 2.04994 R46 2.05373 -0.00164 0.00000 -0.00465 -0.00465 2.04908 A1 1.54605 0.00023 0.00000 0.00029 0.00027 1.54633 A2 1.87845 0.00201 0.00000 0.01250 0.01250 1.89095 A3 1.78035 0.00094 0.00000 0.00561 0.00560 1.78596 A4 1.77152 0.00200 0.00000 0.00724 0.00725 1.77877 A5 1.91379 -0.00017 0.00000 -0.00130 -0.00132 1.91247 A6 2.09627 0.00159 0.00000 0.00729 0.00728 2.10355 A7 2.26261 -0.00140 0.00000 -0.00472 -0.00473 2.25788 A8 1.95764 -0.00120 0.00000 -0.00433 -0.00434 1.95330 A9 2.02695 -0.00224 0.00000 -0.00913 -0.00913 2.01782 A10 2.14359 0.00117 0.00000 0.00486 0.00486 2.14845 A11 2.11260 0.00107 0.00000 0.00427 0.00427 2.11687 A12 1.93195 -0.00052 0.00000 -0.00234 -0.00234 1.92961 A13 2.21437 0.00081 0.00000 0.00460 0.00461 2.21897 A14 2.13686 -0.00029 0.00000 -0.00227 -0.00227 2.13459 A15 1.95107 -0.00077 0.00000 -0.00310 -0.00311 1.94796 A16 1.87751 0.00049 0.00000 0.00519 0.00520 1.88271 A17 1.91409 0.00005 0.00000 -0.00216 -0.00217 1.91192 A18 1.92528 0.00028 0.00000 0.00308 0.00308 1.92836 A19 1.88291 0.00023 0.00000 -0.00059 -0.00059 1.88232 A20 1.91303 -0.00029 0.00000 -0.00251 -0.00251 1.91052 A21 1.81719 -0.00016 0.00000 -0.00052 -0.00050 1.81669 A22 1.93543 0.00005 0.00000 0.00451 0.00450 1.93993 A23 1.95086 0.00075 0.00000 0.00686 0.00685 1.95771 A24 1.89793 0.00052 0.00000 0.00049 0.00047 1.89840 A25 1.94987 -0.00098 0.00000 -0.00937 -0.00937 1.94050 A26 1.91063 -0.00018 0.00000 -0.00200 -0.00203 1.90859 A27 2.09077 -0.00055 0.00000 -0.00170 -0.00170 2.08907 A28 2.10990 0.00117 0.00000 0.00519 0.00518 2.11509 A29 2.07533 -0.00061 0.00000 -0.00291 -0.00292 2.07241 A30 2.08697 -0.00058 0.00000 -0.00370 -0.00374 2.08322 A31 2.12180 -0.00019 0.00000 -0.00065 -0.00069 2.12110 A32 2.07158 0.00080 0.00000 0.00554 0.00550 2.07708 A33 2.07308 -0.00105 0.00000 -0.00366 -0.00369 2.06940 A34 2.08829 0.00013 0.00000 0.00104 0.00102 2.08931 A35 2.12067 0.00093 0.00000 0.00316 0.00314 2.12381 A36 2.03930 0.00183 0.00000 0.00862 0.00863 2.04793 A37 2.08332 -0.00099 0.00000 -0.00461 -0.00463 2.07869 A38 2.15922 -0.00082 0.00000 -0.00353 -0.00355 2.15566 A39 2.15486 -0.00547 0.00000 -0.02081 -0.02078 2.13408 A40 2.07313 -0.00143 0.00000 -0.00584 -0.00585 2.06728 A41 2.12134 -0.00249 0.00000 -0.01005 -0.01006 2.11128 A42 2.08675 0.00392 0.00000 0.01587 0.01589 2.10265 A43 2.23435 0.00011 0.00000 0.00048 0.00047 2.23483 A44 2.04667 -0.00018 0.00000 -0.00108 -0.00108 2.04559 A45 2.00205 0.00007 0.00000 0.00052 0.00051 2.00257 A46 1.96447 0.00080 0.00000 0.00319 0.00317 1.96764 A47 2.18343 0.00019 0.00000 0.00066 0.00066 2.18409 A48 2.13406 -0.00100 0.00000 -0.00410 -0.00410 2.12995 A49 1.95067 0.00033 0.00000 0.00120 0.00118 1.95185 A50 2.10044 -0.00049 0.00000 -0.00266 -0.00266 2.09777 A51 2.23205 0.00017 0.00000 0.00143 0.00143 2.23348 A52 2.00580 -0.00016 0.00000 -0.00045 -0.00046 2.00534 A53 2.09083 0.00089 0.00000 0.00348 0.00348 2.09431 A54 2.18653 -0.00073 0.00000 -0.00300 -0.00300 2.18353 A55 2.12509 -0.00115 0.00000 -0.00464 -0.00464 2.12045 A56 2.08500 0.00044 0.00000 0.00168 0.00168 2.08668 A57 2.07309 0.00071 0.00000 0.00297 0.00296 2.07606 A58 2.11007 -0.00047 0.00000 -0.00192 -0.00192 2.10815 A59 2.09953 0.00054 0.00000 0.00285 0.00285 2.10238 A60 2.07359 -0.00007 0.00000 -0.00093 -0.00093 2.07265 A61 2.09340 -0.00056 0.00000 -0.00228 -0.00228 2.09112 A62 2.10315 -0.00022 0.00000 -0.00195 -0.00195 2.10121 A63 2.08663 0.00077 0.00000 0.00422 0.00422 2.09086 A64 2.08653 0.00128 0.00000 0.00528 0.00528 2.09180 A65 2.09630 -0.00049 0.00000 -0.00203 -0.00203 2.09427 A66 2.10036 -0.00079 0.00000 -0.00325 -0.00325 2.09711 A67 2.09547 -0.00091 0.00000 -0.00396 -0.00396 2.09151 A68 2.08555 0.00085 0.00000 0.00446 0.00446 2.09001 A69 2.10216 0.00006 0.00000 -0.00049 -0.00049 2.10167 A70 2.10781 -0.00005 0.00000 -0.00008 -0.00008 2.10773 A71 2.07015 0.00070 0.00000 0.00425 0.00425 2.07440 A72 2.10522 -0.00065 0.00000 -0.00417 -0.00417 2.10105 A73 3.13989 0.00007 0.00000 0.00358 0.00358 3.14347 A74 3.14150 0.00001 0.00000 0.00054 0.00054 3.14204 D1 -0.01264 -0.00014 0.00000 -0.00941 -0.00942 -0.02206 D2 3.07643 -0.00027 0.00000 -0.01503 -0.01505 3.06138 D3 0.00398 0.00013 0.00000 0.00940 0.00939 0.01337 D4 3.13707 0.00009 0.00000 0.00485 0.00485 -3.14126 D5 -2.98737 -0.00048 0.00000 -0.00386 -0.00386 -2.99122 D6 -0.94907 0.00006 0.00000 -0.00143 -0.00145 -0.95051 D7 1.18823 0.00040 0.00000 0.00407 0.00408 1.19232 D8 0.00477 -0.00010 0.00000 -0.00308 -0.00306 0.00171 D9 3.13619 -0.00007 0.00000 -0.00291 -0.00291 3.13328 D10 -0.01520 0.00009 0.00000 0.00389 0.00389 -0.01131 D11 3.12956 0.00018 0.00000 0.00600 0.00600 3.13557 D12 -0.01632 -0.00001 0.00000 0.00155 0.00155 -0.01476 D13 -3.01711 0.00001 0.00000 -0.00635 -0.00638 -3.02349 D14 0.00720 0.00005 0.00000 0.00095 0.00094 0.00813 D15 -3.12442 0.00002 0.00000 0.00078 0.00078 -3.12364 D16 0.02103 -0.00009 0.00000 -0.00376 -0.00375 0.01729 D17 -3.12357 -0.00017 0.00000 -0.00574 -0.00572 -3.12929 D18 3.00431 0.00022 0.00000 0.00644 0.00641 3.01073 D19 -0.14028 0.00014 0.00000 0.00445 0.00444 -0.13585 D20 1.70015 0.00031 0.00000 0.01656 0.01656 1.71671 D21 -0.41598 0.00011 0.00000 0.01122 0.01122 -0.40477 D22 -2.49548 0.00014 0.00000 0.01241 0.01242 -2.48306 D23 -1.26897 0.00014 0.00000 0.00625 0.00625 -1.26272 D24 2.89809 -0.00005 0.00000 0.00091 0.00090 2.89899 D25 0.81859 -0.00002 0.00000 0.00210 0.00210 0.82070 D26 0.01800 0.00010 0.00000 0.00667 0.00666 0.02466 D27 -3.07276 0.00018 0.00000 0.01195 0.01193 -3.06083 D28 -0.01531 0.00001 0.00000 0.00068 0.00068 -0.01463 D29 3.13377 -0.00005 0.00000 -0.00383 -0.00384 3.12993 D30 1.19647 -0.00025 0.00000 -0.01832 -0.01832 1.17815 D31 -0.86776 -0.00047 0.00000 -0.02348 -0.02348 -0.89124 D32 -2.97847 0.00003 0.00000 -0.01537 -0.01537 -2.99384 D33 -2.99848 0.00004 0.00000 -0.01173 -0.01174 -3.01022 D34 1.22048 -0.00017 0.00000 -0.01690 -0.01690 1.20358 D35 -0.89023 0.00032 0.00000 -0.00879 -0.00879 -0.89902 D36 -0.90935 -0.00000 0.00000 -0.01335 -0.01336 -0.92271 D37 -2.97358 -0.00022 0.00000 -0.01852 -0.01852 -2.99210 D38 1.19889 0.00028 0.00000 -0.01040 -0.01040 1.18849 D39 -0.10129 0.00041 0.00000 0.05047 0.05047 -0.05082 D40 -3.11299 0.00037 0.00000 0.04549 0.04548 -3.06751 D41 1.88673 0.00054 0.00000 0.05256 0.05257 1.93930 D42 -1.12497 0.00049 0.00000 0.04758 0.04758 -1.07739 D43 -2.26180 -0.00045 0.00000 0.04009 0.04009 -2.22171 D44 1.00969 -0.00049 0.00000 0.03511 0.03511 1.04480 D45 0.22583 -0.00031 0.00000 -0.00887 -0.00888 0.21695 D46 -2.93210 -0.00042 0.00000 -0.01544 -0.01545 -2.94754 D47 -1.80263 0.00004 0.00000 -0.00661 -0.00659 -1.80922 D48 1.32263 -0.00007 0.00000 -0.01317 -0.01315 1.30947 D49 2.37725 0.00014 0.00000 0.00016 0.00015 2.37740 D50 -0.78068 0.00003 0.00000 -0.00641 -0.00641 -0.78709 D51 -3.03128 -0.00018 0.00000 -0.00726 -0.00726 -3.03854 D52 0.02824 0.00023 0.00000 0.01007 0.01006 0.03830 D53 -0.01701 -0.00000 0.00000 -0.00178 -0.00179 -0.01880 D54 3.04251 0.00041 0.00000 0.01555 0.01552 3.05803 D55 -0.00890 0.00006 0.00000 0.00372 0.00371 -0.00519 D56 3.06647 0.00004 0.00000 0.00300 0.00298 3.06945 D57 -3.02173 0.00001 0.00000 -0.00129 -0.00131 -3.02303 D58 0.05365 -0.00000 0.00000 -0.00201 -0.00204 0.05161 D59 -3.13461 -0.00017 0.00000 -0.00759 -0.00755 3.14102 D60 -0.04456 0.00013 0.00000 0.00454 0.00454 -0.04001 D61 0.08669 -0.00053 0.00000 -0.02414 -0.02415 0.06254 D62 -3.10644 -0.00023 0.00000 -0.01202 -0.01205 -3.11849 D63 -3.12644 0.00025 0.00000 0.00981 0.00982 -3.11662 D64 0.06886 0.00000 0.00000 0.00022 0.00023 0.06909 D65 0.06713 -0.00002 0.00000 -0.00228 -0.00228 0.06485 D66 -3.02076 -0.00027 0.00000 -0.01187 -0.01187 -3.03262 D67 -0.02965 -0.00005 0.00000 -0.00195 -0.00194 -0.03159 D68 3.05567 0.00021 0.00000 0.00808 0.00810 3.06377 D69 3.04315 0.00012 0.00000 0.00364 0.00363 3.04677 D70 -0.03034 0.00009 0.00000 0.00418 0.00418 -0.02616 D71 0.04143 -0.00014 0.00000 -0.00562 -0.00563 0.03581 D72 3.12565 -0.00022 0.00000 -0.01153 -0.01153 3.11412 D73 -3.08417 -0.00003 0.00000 0.00081 0.00081 -3.08336 D74 0.00004 -0.00012 0.00000 -0.00510 -0.00509 -0.00505 D75 0.00539 -0.00010 0.00000 -0.00800 -0.00799 -0.00261 D76 3.13902 -0.00002 0.00000 -0.00317 -0.00318 3.13585 D77 -3.12691 -0.00005 0.00000 -0.00300 -0.00299 -3.12990 D78 0.00673 0.00003 0.00000 0.00183 0.00182 0.00855 D79 -3.11724 0.00006 0.00000 0.00386 0.00386 -3.11338 D80 0.02362 0.00003 0.00000 0.00218 0.00218 0.02581 D81 0.03267 -0.00001 0.00000 -0.00117 -0.00117 0.03150 D82 -3.10966 -0.00005 0.00000 -0.00284 -0.00284 -3.11250 D83 -3.14087 -0.00004 0.00000 -0.00186 -0.00185 3.14046 D84 0.00376 -0.00003 0.00000 -0.00147 -0.00146 0.00229 D85 0.00145 -0.00001 0.00000 -0.00019 -0.00019 0.00126 D86 -3.13711 0.00000 0.00000 0.00020 0.00020 -3.13691 D87 3.14098 0.00004 0.00000 0.00196 0.00196 -3.14024 D88 -0.00063 0.00003 0.00000 0.00155 0.00155 0.00092 D89 -0.00132 0.00001 0.00000 0.00032 0.00032 -0.00099 D90 3.14025 -0.00000 0.00000 -0.00008 -0.00008 3.14017 D91 -0.00057 -0.00000 0.00000 -0.00017 -0.00017 -0.00074 D92 -3.14101 0.00001 0.00000 0.00025 0.00025 -3.14076 D93 3.13803 -0.00001 0.00000 -0.00055 -0.00055 3.13748 D94 -0.00241 -0.00000 0.00000 -0.00013 -0.00013 -0.00254 D95 -0.00046 0.00001 0.00000 0.00040 0.00040 -0.00005 D96 -3.14126 0.00002 0.00000 0.00071 0.00071 -3.14055 D97 3.14000 0.00000 0.00000 -0.00002 -0.00002 3.13998 D98 -0.00080 0.00001 0.00000 0.00028 0.00028 -0.00052 D99 0.00058 -0.00001 0.00000 -0.00027 -0.00027 0.00032 D100 -3.14100 0.00000 0.00000 0.00012 0.00012 -3.14088 D101 3.14138 -0.00001 0.00000 -0.00057 -0.00057 3.14081 D102 -0.00020 -0.00000 0.00000 -0.00018 -0.00018 -0.00038 D103 0.00031 -0.00000 0.00000 -0.00010 -0.00010 0.00022 D104 -3.14126 0.00001 0.00000 0.00032 0.00032 -3.14094 D105 -3.14128 -0.00001 0.00000 -0.00049 -0.00049 3.14141 D106 0.00033 -0.00000 0.00000 -0.00008 -0.00008 0.00025 Item Value Threshold Converged? Maximum Force 0.005473 0.000002 NO RMS Force 0.001042 0.000001 NO Maximum Displacement 0.140280 0.000006 NO RMS Displacement 0.033241 0.000004 NO Predicted change in Energy=-4.574621D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.198574 5.354255 7.774771 2 9 0 -0.013625 7.358244 1.114355 3 9 0 2.894745 10.173949 4.768453 4 8 0 2.579744 5.940848 5.049579 5 1 0 1.629552 5.760048 5.056435 6 7 0 4.944015 6.170663 1.651825 7 7 0 4.795266 8.216492 2.630392 8 7 0 4.650212 7.226114 3.556024 9 7 0 1.767296 7.732295 8.785201 10 7 0 0.060344 9.099666 16.071442 11 6 0 4.973374 7.524598 1.515253 12 6 0 4.729864 6.022351 2.947388 13 6 0 4.285907 7.541499 4.915043 14 6 0 2.768589 7.344783 5.159389 15 6 0 1.976777 8.109188 4.048516 16 6 0 1.265999 7.389863 3.087197 17 6 0 0.667919 8.068379 2.033499 18 6 0 0.718735 9.463015 1.934231 19 6 0 1.452361 10.136513 2.880450 20 6 0 2.083894 9.493770 3.907450 21 6 0 2.371036 7.858018 6.484181 22 6 0 2.089974 7.135565 7.628110 23 6 0 1.833444 5.509380 9.422856 24 6 0 1.632559 6.844606 9.787695 25 6 0 1.295548 7.308304 11.136662 26 6 0 1.180355 6.414170 12.211499 27 6 0 0.862696 6.868183 13.479781 28 6 0 0.653247 8.238996 13.698233 29 6 0 0.767050 9.142338 12.629546 30 6 0 1.084762 8.677124 11.365905 31 6 0 0.327396 8.710592 15.002180 32 1 0 5.139548 8.019120 0.567937 33 1 0 4.630535 5.093437 3.489905 34 1 0 1.218587 6.307873 3.109665 35 1 0 0.150560 9.958878 1.149419 36 1 0 2.304354 8.934719 6.599361 37 1 0 1.768376 4.631118 10.050533 38 1 0 1.342470 5.351410 12.062808 39 1 0 0.776044 6.171345 14.306234 40 1 0 0.605504 10.201336 12.800371 41 1 0 1.175504 9.367022 10.534296 42 1 0 4.571935 8.574408 5.106503 43 1 0 4.823971 6.881522 5.600429 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.298694 0.000000 3 F 5.722942 5.453370 0.000000 4 O 2.813549 4.921439 4.254104 0.000000 5 H 2.806743 4.560072 4.600671 0.967265 0.000000 6 N 6.759767 5.126151 5.471671 4.145760 4.769239 7 N 6.434272 5.114723 3.466255 3.992438 4.684181 8 N 5.226109 5.265983 3.638871 2.858226 3.677631 9 N 2.619550 7.883747 4.833951 4.221874 4.220477 10 N 9.350662 15.058303 11.702371 11.739122 11.616620 11 C 7.182721 5.005851 4.682208 4.552932 5.180227 12 C 5.491576 5.257881 4.890778 3.008134 3.758832 13 C 4.161615 5.741497 2.981043 2.343325 3.201528 14 C 3.335767 4.909501 2.858834 1.420828 1.954326 15 C 4.639378 3.624213 2.371542 2.463208 2.579714 16 C 5.194877 2.351711 3.637385 2.770652 2.581930 17 C 6.532349 1.346707 4.107572 4.156705 3.923171 18 C 7.292719 2.374576 3.643248 5.057115 4.928459 19 C 6.883401 3.603746 2.376221 4.855895 4.890782 20 C 5.666120 4.094073 1.364349 3.764781 3.932845 21 C 2.822091 5.896729 2.929425 2.403577 2.643811 22 C 1.790634 6.848628 4.249362 2.883755 2.952549 23 C 1.695159 8.709830 6.674431 4.457429 4.378360 24 C 2.567758 8.843108 6.153895 4.915656 4.853977 25 C 3.992001 10.107575 7.164038 6.369590 6.283138 26 C 4.673836 11.201048 8.513167 7.312689 7.198930 27 C 6.051750 12.406122 9.536485 8.653121 8.530462 28 C 6.767360 12.632277 9.407940 9.153802 9.043176 29 C 6.321999 11.678702 8.209025 8.425633 8.338813 30 C 5.017796 10.394238 7.003064 7.044015 6.972485 31 C 8.185459 13.957680 10.651848 10.573496 10.455580 32 H 8.227350 5.224033 5.227501 5.563895 6.129445 33 H 4.933816 5.686898 5.518991 2.712275 3.450259 34 H 4.861376 2.569608 4.528534 2.398066 2.063715 35 H 8.324194 2.606048 4.546890 6.103831 5.923037 36 H 3.769947 6.159837 2.288335 3.382443 3.593677 37 H 2.426333 9.511468 7.738996 5.232901 5.121989 38 H 4.372663 11.213162 8.881108 7.145885 7.024149 39 H 6.734333 13.268685 10.558363 9.433564 9.298195 40 H 7.161614 12.042818 8.351831 9.062238 8.985669 41 H 4.976339 9.704870 6.070574 6.617604 6.574449 42 H 4.808522 6.200295 2.342174 3.302681 4.071946 43 H 3.735374 6.614715 3.905660 2.494967 3.428987 6 7 8 9 10 6 N 0.000000 7 N 2.272694 0.000000 8 N 2.196878 1.363336 0.000000 9 N 7.963372 6.876389 5.992638 0.000000 10 N 15.503376 14.278001 13.461530 7.607411 0.000000 11 C 1.361123 1.324377 2.087648 7.948221 15.443489 12 C 1.321492 2.217886 1.351232 6.766149 14.265872 13 C 3.600124 2.436123 1.441915 4.621463 12.031147 14 C 4.291159 3.356058 2.474948 3.781436 11.379240 15 C 4.278611 3.156971 2.858255 4.756271 12.214930 16 C 4.132136 3.653452 3.420455 5.730253 13.151717 17 C 4.693826 4.172914 4.345820 6.848872 14.088880 18 C 5.363985 4.319325 4.805253 7.143575 14.157198 19 C 5.424863 3.863163 4.376423 6.383222 13.304700 20 C 4.930637 3.257891 3.442638 5.195718 12.337454 21 C 5.728792 4.566955 3.764047 2.382226 9.939646 22 C 6.692725 5.784824 4.810915 1.341293 8.903199 23 C 8.396539 7.889132 6.730607 2.313510 7.761298 24 C 8.809786 7.944292 6.934371 1.345786 6.858764 25 C 10.225834 9.242806 8.290151 2.435505 5.393214 26 C 11.212991 10.397767 9.360364 3.717724 4.833785 27 C 12.531730 11.618618 10.627998 4.858402 3.512833 28 C 12.953943 11.817527 10.948336 5.063175 2.593147 29 C 12.115621 10.819741 10.053838 4.215176 3.513958 30 C 10.748932 9.502064 8.707015 2.831712 4.834258 31 C 14.352574 13.163097 12.324970 6.456098 1.168768 32 H 2.151707 2.100287 3.130012 8.886944 16.350063 33 H 2.153422 3.243358 2.133792 6.572812 13.972530 34 H 4.002866 4.082298 3.580287 5.877224 13.309520 35 H 6.130270 5.177112 5.788490 8.116445 14.947012 36 H 6.251874 4.740591 4.205268 2.551892 9.735662 37 H 9.110060 8.779263 7.564234 3.349383 7.690035 38 H 11.046759 10.445141 9.317782 4.073304 5.635816 39 H 13.323140 12.516472 11.475572 5.822453 3.493315 40 H 12.623751 11.176859 10.519960 4.854639 3.494393 41 H 10.164482 8.769156 8.084143 2.466148 5.654648 42 H 4.225072 2.511793 2.056212 4.701911 11.868456 43 H 4.013876 3.256392 2.080511 4.495537 11.715564 11 12 13 14 15 11 C 0.000000 12 C 2.089750 0.000000 13 C 3.468641 2.525188 0.000000 14 C 4.262997 3.238576 1.549405 0.000000 15 C 3.967210 3.625860 2.530854 1.563752 0.000000 16 C 4.029118 3.726660 3.533250 2.560037 1.395266 17 C 4.370494 4.639054 4.655184 3.835048 2.403137 18 C 4.694141 5.380875 5.030128 4.369263 2.808152 19 C 4.591666 5.260498 4.347718 3.836636 2.397798 20 C 4.236666 4.469187 3.110542 2.579594 1.395866 21 C 5.619037 4.630621 2.495818 1.475307 2.480119 22 C 6.769960 5.487934 3.513920 2.568827 3.711367 23 C 8.743595 7.112248 5.519461 4.735013 5.971857 24 C 8.947443 7.553754 5.591837 4.791863 5.886920 25 C 10.302655 8.972871 6.906893 6.156214 7.165704 26 C 11.403058 9.928560 8.009594 7.288401 8.375063 27 C 12.668010 11.251743 9.248051 8.549181 9.577580 28 C 12.945998 11.709526 9.530328 8.842293 9.740925 29 C 11.993238 10.917069 8.628939 7.939811 8.727252 30 C 10.652933 9.550184 7.290445 6.567438 7.393404 31 C 14.313941 13.112070 10.898941 10.232565 11.093462 32 H 1.081468 3.133164 4.455800 5.211296 4.703792 33 H 3.150768 1.080311 2.853558 3.364904 4.055765 34 H 4.256876 3.526602 3.766918 2.771111 2.168185 35 H 5.414710 6.300712 6.093008 5.455954 3.893737 36 H 5.912720 5.263259 2.950345 2.194750 2.701040 37 H 9.565315 7.820525 6.417284 5.682226 6.940073 38 H 11.364732 9.747589 8.034355 7.325609 8.499210 39 H 13.529896 12.028229 10.118841 9.434616 10.507987 40 H 12.393430 11.469766 9.099368 8.439398 9.102332 41 H 9.957986 9.021168 6.677061 5.959614 6.655038 42 H 3.763022 3.346597 1.088747 2.183307 2.840882 43 H 4.138180 2.790279 1.093085 2.152608 3.467292 16 17 18 19 20 16 C 0.000000 17 C 1.388655 0.000000 18 C 2.434500 1.399088 0.000000 19 C 2.760718 2.368513 1.373731 0.000000 20 C 2.401706 2.747438 2.399624 1.366265 0.000000 21 C 3.602746 4.770055 5.099820 4.361465 3.065563 22 C 4.622065 5.847397 6.302188 5.652655 4.405051 23 C 6.633158 7.906296 8.541271 8.022384 6.808655 24 C 6.732632 7.909216 8.328747 7.653701 6.465218 25 C 8.049933 9.156375 9.468909 8.728596 7.593369 26 C 9.176721 10.324276 10.729902 10.049791 8.902671 27 C 10.413482 11.510681 11.834425 11.107452 10.000727 28 C 10.662578 11.665991 11.827690 11.011974 9.973998 29 C 9.714759 10.650794 10.700231 9.823589 8.827941 30 C 8.380149 9.361524 9.471435 8.617882 7.569262 31 C 12.024646 12.989036 13.095441 12.257044 11.260181 32 H 4.663370 4.705929 4.847183 4.840085 4.760668 33 H 4.093391 5.164662 6.067579 5.992065 5.101241 34 H 1.083261 2.135591 3.403883 3.842612 3.396344 35 H 3.405735 2.150173 1.088408 2.173179 3.400123 36 H 3.974928 4.927023 4.955474 4.000062 2.758174 37 H 7.506737 8.791963 9.503859 9.045404 7.841072 38 H 9.204495 10.412683 10.949083 10.354950 9.177076 39 H 11.295647 12.418956 12.802533 12.113154 10.994712 40 H 10.133429 10.976289 10.891783 9.956214 9.042695 41 H 7.705624 8.614387 8.612722 7.697410 6.690017 42 H 4.050920 4.994073 5.069525 4.138506 2.910895 43 H 4.385648 5.603962 6.079316 5.418580 4.147052 21 22 23 24 25 21 C 0.000000 22 C 1.381849 0.000000 23 C 3.800121 2.435446 0.000000 24 C 3.533491 2.226588 1.398675 0.000000 25 C 4.806708 3.601513 2.542163 1.465710 0.000000 26 C 6.025329 4.728137 3.003615 2.502917 1.402861 27 C 7.224492 5.984961 4.387179 3.771571 2.423071 28 C 7.425530 6.334678 5.207929 4.265640 2.800068 29 C 6.479797 5.549021 4.961698 3.755635 2.423158 30 C 5.114359 4.166290 3.790853 2.479708 1.403799 31 C 8.801117 7.743662 6.606421 5.690010 4.224448 32 H 6.533954 7.741228 9.779504 9.933901 11.268520 33 H 4.659821 5.267777 6.572414 7.191426 8.631377 34 H 3.888245 4.675546 6.393123 6.712342 8.089467 35 H 6.148481 7.328428 9.543578 9.301334 10.396229 36 H 1.084895 2.083564 4.463947 3.871092 4.924431 37 H 4.847159 3.499116 1.081461 2.233173 2.927554 38 H 6.201783 4.838236 2.689862 2.736774 2.165499 39 H 8.159252 6.874117 5.040207 4.648021 3.407162 40 H 6.964374 6.193133 5.910152 4.625872 3.407891 41 H 4.484398 3.776450 4.068118 2.669999 2.148389 42 H 2.693542 3.819542 5.960254 5.791865 6.978578 43 H 2.784143 3.413322 5.043508 5.264948 6.578890 26 27 28 29 30 26 C 0.000000 27 C 1.384042 0.000000 28 C 2.412096 1.403822 0.000000 29 C 2.790786 2.429779 1.403948 0.000000 30 C 2.417670 2.791066 2.412036 1.383529 0.000000 31 C 3.713353 2.449228 1.424380 2.451345 3.714461 32 H 12.402565 13.650342 13.877317 12.878772 11.552938 33 H 9.471762 10.823306 11.398391 10.716956 9.351294 34 H 9.102535 10.391338 10.778062 9.943149 8.590504 35 H 11.661692 12.731746 12.676097 11.525629 10.338869 36 H 6.254010 7.327287 7.321487 6.226520 4.926835 37 H 2.862659 4.193383 5.250334 5.291982 4.309025 38 H 1.085288 2.130398 3.389365 3.876008 3.407707 39 H 2.147172 1.084490 2.158686 3.411476 3.875536 40 H 3.875545 3.411401 2.158522 1.084783 2.147231 41 H 3.395934 3.875296 3.399366 2.146483 1.084327 42 H 8.163970 9.315655 9.449150 8.449608 7.165964 43 H 7.563108 8.819074 9.209349 8.424868 7.102576 31 32 33 34 35 31 C 0.000000 32 H 15.230965 0.000000 33 H 12.811451 4.166127 0.000000 34 H 12.165492 4.976211 3.641542 0.000000 35 H 13.910013 5.384309 7.015738 4.279379 0.000000 36 H 8.635159 6.727162 5.462168 4.500798 5.948916 37 H 6.575511 10.618992 7.172693 7.161664 10.499152 38 H 4.577596 12.396231 9.185455 9.004940 11.905943 39 H 2.670843 14.532559 11.533081 11.206144 13.705416 40 H 2.673504 13.226944 11.356772 10.461582 11.662351 41 H 4.594798 10.810125 8.934439 8.030280 9.459214 42 H 10.768430 4.607506 3.838487 4.513256 6.092933 43 H 10.581002 5.169109 2.772900 4.419476 7.149992 36 37 38 39 40 36 H 0.000000 37 H 5.542458 0.000000 38 H 6.604134 2.179327 0.000000 39 H 8.328738 4.633359 2.454810 0.000000 40 H 6.553086 6.319906 4.960736 4.305524 0.000000 41 H 4.116419 4.797323 4.299926 4.959782 2.481144 42 H 2.738681 6.917580 8.319095 10.238094 8.807672 43 H 3.400287 5.848454 7.498296 9.627104 8.980858 41 42 43 41 H 0.000000 42 H 6.451738 0.000000 43 H 6.620579 1.781389 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): 0.3430483 0.0570151 0.0543305 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 2808.9978513427 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 : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.93D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-32963.chk" B after Tr= -0.049735 0.018358 -0.010414 Rot= 0.999999 -0.000266 -0.000201 0.001498 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= 37023507. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 3029. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 3393 688. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 3060. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 3393 688. Restarting incremental Fock formation. Error on total polarization charges = 0.00867 SCF Done: E(RM06L) = -1754.61341316 A.U. after 21 cycles NFock= 21 Conv=0.20D-08 -V/T= 2.0065 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000252879 0.001207524 0.001341492 2 9 -0.000841450 -0.000720452 -0.000917554 3 9 0.000739410 0.001094311 0.002137188 4 8 -0.000304812 0.001899488 0.000544720 5 1 0.000386472 -0.000061151 0.000162528 6 7 0.000494307 -0.000928995 -0.000856958 7 7 -0.000004993 0.001189703 0.001111489 8 7 -0.000101861 0.000677729 -0.002539453 9 7 -0.000198841 -0.000310319 0.001303513 10 7 -0.000027052 -0.000065243 0.000096445 11 6 -0.000468779 -0.001236559 0.001797852 12 6 -0.000126836 0.000456450 0.000111083 13 6 0.000640272 -0.000016226 0.001214456 14 6 -0.000291902 -0.002040995 -0.001287516 15 6 0.001087785 0.000462662 0.001447102 16 6 -0.000141099 -0.000293663 -0.000599196 17 6 0.000917883 0.001990084 0.000774071 18 6 -0.000594967 -0.003247012 -0.000152990 19 6 0.000978532 0.004405965 0.000498976 20 6 -0.002439708 -0.004054886 -0.002295502 21 6 0.000023125 0.000210005 -0.000018605 22 6 0.000082877 -0.001171820 -0.001437039 23 6 -0.000201170 -0.001195970 -0.001596191 24 6 0.000146246 0.001901633 0.000154833 25 6 -0.000010900 0.000104179 0.000206208 26 6 0.000122170 -0.000199175 -0.000440078 27 6 -0.000132107 0.000347023 0.000488377 28 6 0.000103636 -0.000502907 -0.000283573 29 6 -0.000133157 0.000310098 0.000399501 30 6 0.000162818 -0.000618627 -0.000481736 31 6 -0.000017653 0.000267225 0.000034130 32 1 -0.000083632 -0.000053226 0.000195748 33 1 -0.000065013 0.000000746 -0.000159365 34 1 -0.000197063 0.000155930 -0.000217803 35 1 -0.000047077 -0.000024740 -0.000124199 36 1 0.000296197 0.000502788 -0.000354543 37 1 -0.000054061 -0.000056128 0.000000241 38 1 -0.000024300 0.000054511 0.000043766 39 1 -0.000005743 0.000025286 -0.000017865 40 1 0.000001153 -0.000063169 -0.000016440 41 1 -0.000019243 0.000111662 -0.000009947 42 1 -0.000065546 -0.000453576 -0.000120625 43 1 0.000163202 -0.000060162 -0.000136541 ------------------------------------------------------------------- Cartesian Forces: Max 0.004405965 RMS 0.000983861 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002561310 RMS 0.000522307 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= -4.19D-04 DEPred=-4.57D-04 R= 9.16D-01 TightC=F SS= 1.41D+00 RLast= 1.46D-01 DXNew= 5.0454D-01 4.3916D-01 Trust test= 9.16D-01 RLast= 1.46D-01 DXMaxT set to 4.39D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00228 0.00364 0.01081 0.01161 0.01220 Eigenvalues --- 0.01371 0.01395 0.01505 0.01567 0.01693 Eigenvalues --- 0.01753 0.01758 0.01800 0.01829 0.01919 Eigenvalues --- 0.02009 0.02044 0.02050 0.02090 0.02122 Eigenvalues --- 0.02131 0.02161 0.02167 0.02172 0.02172 Eigenvalues --- 0.02183 0.02209 0.02212 0.02216 0.02253 Eigenvalues --- 0.02283 0.02304 0.02397 0.02435 0.02453 Eigenvalues --- 0.02476 0.02543 0.04404 0.05504 0.05531 Eigenvalues --- 0.06996 0.07364 0.09318 0.12725 0.13762 Eigenvalues --- 0.15977 0.15988 0.15999 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16104 Eigenvalues --- 0.16700 0.17292 0.18672 0.22001 0.22004 Eigenvalues --- 0.22101 0.22970 0.23477 0.23495 0.23647 Eigenvalues --- 0.23720 0.24080 0.24490 0.24758 0.24900 Eigenvalues --- 0.24966 0.24979 0.24983 0.24997 0.24999 Eigenvalues --- 0.25000 0.26367 0.26536 0.27542 0.27754 Eigenvalues --- 0.33732 0.34219 0.34735 0.34829 0.35026 Eigenvalues --- 0.35096 0.35136 0.35156 0.35190 0.35336 Eigenvalues --- 0.35436 0.35590 0.35610 0.35791 0.36265 Eigenvalues --- 0.39518 0.41411 0.41598 0.42064 0.42277 Eigenvalues --- 0.42686 0.43640 0.44179 0.45133 0.45185 Eigenvalues --- 0.46085 0.46467 0.46669 0.46947 0.48312 Eigenvalues --- 0.48441 0.48926 0.50507 0.51263 0.51796 Eigenvalues --- 0.53127 0.53491 0.53684 0.55146 0.56103 Eigenvalues --- 0.58457 0.62198 1.22421 RFO step: Lambda=-1.20373712D-03 EMin= 2.27819748D-03 Quartic linear search produced a step of -0.05890. Iteration 1 RMS(Cart)= 0.09845099 RMS(Int)= 0.00504432 Iteration 2 RMS(Cart)= 0.00872830 RMS(Int)= 0.00004540 Iteration 3 RMS(Cart)= 0.00006283 RMS(Int)= 0.00003494 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003494 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.38381 -0.00093 0.00034 -0.01173 -0.01139 3.37241 R2 3.20339 -0.00115 0.00063 -0.01878 -0.01816 3.18523 R3 2.54491 0.00143 -0.00036 0.01141 0.01106 2.55596 R4 2.57825 0.00233 -0.00039 0.01403 0.01364 2.59189 R5 1.82787 -0.00037 0.00043 -0.01132 -0.01089 1.81698 R6 2.68498 -0.00188 0.00018 -0.00883 -0.00865 2.67633 R7 2.57215 0.00000 -0.00005 0.00140 0.00134 2.57349 R8 2.49726 -0.00056 -0.00037 0.00841 0.00804 2.50530 R9 2.57633 -0.00137 -0.00008 -0.00053 -0.00061 2.57572 R10 2.50271 0.00019 -0.00004 0.00131 0.00127 2.50398 R11 2.55346 0.00007 0.00028 -0.00687 -0.00658 2.54688 R12 2.72482 0.00021 -0.00024 0.00638 0.00614 2.73097 R13 2.53468 0.00110 -0.00008 0.00399 0.00391 2.53859 R14 2.54317 -0.00059 0.00011 -0.00378 -0.00367 2.53950 R15 2.20865 0.00007 -0.00004 0.00099 0.00096 2.20961 R16 2.04368 -0.00021 0.00019 -0.00537 -0.00518 2.03850 R17 2.04149 -0.00008 0.00029 -0.00738 -0.00709 2.03440 R18 2.92795 0.00021 -0.00006 0.00230 0.00224 2.93019 R19 2.05743 -0.00047 0.00024 -0.00730 -0.00705 2.05038 R20 2.06563 0.00003 0.00035 -0.00868 -0.00833 2.05731 R21 2.95506 -0.00022 -0.00011 0.00198 0.00187 2.95693 R22 2.78793 -0.00035 0.00001 -0.00124 -0.00123 2.78669 R23 2.63667 0.00049 0.00010 -0.00148 -0.00141 2.63526 R24 2.63780 -0.00085 -0.00006 -0.00026 -0.00029 2.63752 R25 2.62418 -0.00009 0.00004 -0.00120 -0.00122 2.62296 R26 2.04707 -0.00015 0.00023 -0.00615 -0.00592 2.04114 R27 2.64389 -0.00107 -0.00005 -0.00099 -0.00108 2.64281 R28 2.59598 0.00188 -0.00044 0.01460 0.01419 2.61016 R29 2.05679 0.00010 0.00018 -0.00416 -0.00398 2.05281 R30 2.58187 0.00099 -0.00017 0.00623 0.00611 2.58798 R31 2.61132 -0.00024 0.00014 -0.00395 -0.00381 2.60751 R32 2.05015 0.00044 0.00019 -0.00337 -0.00318 2.04697 R33 2.64311 0.00105 -0.00028 0.00918 0.00889 2.65200 R34 2.04366 0.00005 0.00026 -0.00629 -0.00603 2.03763 R35 2.76979 -0.00007 -0.00000 -0.00013 -0.00014 2.76965 R36 2.65102 0.00002 -0.00006 0.00140 0.00134 2.65237 R37 2.65280 -0.00036 -0.00010 0.00159 0.00149 2.65429 R38 2.61546 0.00041 0.00006 -0.00057 -0.00052 2.61494 R39 2.05090 -0.00006 0.00034 -0.00849 -0.00815 2.04274 R40 2.65284 -0.00027 -0.00006 0.00096 0.00090 2.65374 R41 2.04939 -0.00003 0.00029 -0.00730 -0.00701 2.04238 R42 2.65308 -0.00001 -0.00005 0.00130 0.00125 2.65433 R43 2.69169 0.00019 0.00011 -0.00238 -0.00226 2.68943 R44 2.61449 0.00038 0.00009 -0.00156 -0.00147 2.61303 R45 2.04994 -0.00007 0.00027 -0.00701 -0.00673 2.04321 R46 2.04908 0.00007 0.00027 -0.00659 -0.00631 2.04277 A1 1.54633 0.00045 -0.00002 0.00203 0.00201 1.54834 A2 1.89095 0.00021 -0.00074 0.01951 0.01877 1.90972 A3 1.78596 -0.00132 -0.00033 0.00297 0.00263 1.78859 A4 1.77877 -0.00147 -0.00043 0.00440 0.00399 1.78276 A5 1.91247 0.00098 0.00008 0.00170 0.00176 1.91423 A6 2.10355 -0.00037 -0.00043 0.00942 0.00896 2.11251 A7 2.25788 -0.00061 0.00028 -0.00905 -0.00883 2.24905 A8 1.95330 0.00004 0.00026 -0.00577 -0.00551 1.94779 A9 2.01782 0.00158 0.00054 -0.00641 -0.00588 2.01194 A10 2.14845 -0.00074 -0.00029 0.00394 0.00365 2.15210 A11 2.11687 -0.00084 -0.00025 0.00245 0.00220 2.11907 A12 1.92961 0.00023 0.00014 -0.00261 -0.00246 1.92715 A13 2.21897 -0.00024 -0.00027 0.00550 0.00522 2.22419 A14 2.13459 0.00002 0.00013 -0.00292 -0.00280 2.13179 A15 1.94796 -0.00064 0.00018 -0.00774 -0.00756 1.94041 A16 1.88271 0.00009 -0.00031 0.00650 0.00621 1.88892 A17 1.91192 0.00011 0.00013 -0.00286 -0.00274 1.90917 A18 1.92836 0.00022 -0.00018 0.00531 0.00514 1.93350 A19 1.88232 0.00031 0.00003 0.00161 0.00162 1.88394 A20 1.91052 -0.00009 0.00015 -0.00295 -0.00280 1.90772 A21 1.81669 -0.00036 0.00003 -0.00082 -0.00078 1.81591 A22 1.93993 0.00030 -0.00027 0.01062 0.01035 1.95029 A23 1.95771 0.00040 -0.00040 0.01191 0.01152 1.96923 A24 1.89840 0.00073 -0.00003 0.00472 0.00456 1.90296 A25 1.94050 -0.00020 0.00055 -0.01666 -0.01612 1.92437 A26 1.90859 -0.00082 0.00012 -0.00947 -0.00942 1.89918 A27 2.08907 0.00112 0.00010 0.00254 0.00256 2.09163 A28 2.11509 -0.00063 -0.00031 0.00571 0.00532 2.12041 A29 2.07241 -0.00047 0.00017 -0.00603 -0.00588 2.06653 A30 2.08322 -0.00027 0.00022 -0.00732 -0.00721 2.07601 A31 2.12110 0.00044 0.00004 0.00159 0.00160 2.12270 A32 2.07708 -0.00017 -0.00032 0.00695 0.00660 2.08367 A33 2.06940 -0.00021 0.00022 -0.00616 -0.00593 2.06347 A34 2.08931 -0.00029 -0.00006 0.00040 0.00035 2.08966 A35 2.12381 0.00049 -0.00018 0.00620 0.00593 2.12974 A36 2.04793 0.00094 -0.00051 0.01687 0.01637 2.06430 A37 2.07869 -0.00055 0.00027 -0.00952 -0.00926 2.06942 A38 2.15566 -0.00039 0.00021 -0.00700 -0.00680 2.14886 A39 2.13408 -0.00256 0.00122 -0.04004 -0.03866 2.09542 A40 2.06728 -0.00121 0.00034 -0.01278 -0.01261 2.05467 A41 2.11128 -0.00062 0.00059 -0.01659 -0.01618 2.09510 A42 2.10265 0.00188 -0.00094 0.03101 0.03008 2.13272 A43 2.23483 0.00002 -0.00003 0.00079 0.00075 2.23558 A44 2.04559 -0.00050 0.00006 -0.00463 -0.00458 2.04101 A45 2.00257 0.00048 -0.00003 0.00365 0.00361 2.00617 A46 1.96764 -0.00022 -0.00019 0.00396 0.00376 1.97140 A47 2.18409 -0.00007 -0.00004 0.00052 0.00046 2.18455 A48 2.12995 0.00028 0.00024 -0.00502 -0.00479 2.12516 A49 1.95185 0.00004 -0.00007 0.00175 0.00166 1.95351 A50 2.09777 -0.00004 0.00016 -0.00395 -0.00380 2.09398 A51 2.23348 0.00000 -0.00008 0.00230 0.00221 2.23568 A52 2.00534 -0.00031 0.00003 -0.00184 -0.00182 2.00352 A53 2.09431 0.00044 -0.00021 0.00677 0.00656 2.10087 A54 2.18353 -0.00013 0.00018 -0.00492 -0.00474 2.17879 A55 2.12045 0.00005 0.00027 -0.00656 -0.00629 2.11416 A56 2.08668 -0.00012 -0.00010 0.00198 0.00188 2.08855 A57 2.07606 0.00007 -0.00017 0.00458 0.00441 2.08046 A58 2.10815 -0.00004 0.00011 -0.00295 -0.00283 2.10531 A59 2.10238 0.00006 -0.00017 0.00446 0.00429 2.10667 A60 2.07265 -0.00002 0.00005 -0.00151 -0.00146 2.07120 A61 2.09112 -0.00005 0.00013 -0.00352 -0.00338 2.08774 A62 2.10121 0.00003 0.00011 -0.00270 -0.00259 2.09862 A63 2.09086 0.00002 -0.00025 0.00622 0.00597 2.09683 A64 2.09180 0.00007 -0.00031 0.00802 0.00771 2.09951 A65 2.09427 0.00003 0.00012 -0.00285 -0.00273 2.09154 A66 2.09711 -0.00011 0.00019 -0.00517 -0.00498 2.09213 A67 2.09151 -0.00004 0.00023 -0.00598 -0.00575 2.08576 A68 2.09001 0.00002 -0.00026 0.00661 0.00635 2.09635 A69 2.10167 0.00002 0.00003 -0.00063 -0.00060 2.10107 A70 2.10773 -0.00000 0.00000 -0.00015 -0.00015 2.10758 A71 2.07440 0.00009 -0.00025 0.00671 0.00646 2.08086 A72 2.10105 -0.00008 0.00025 -0.00656 -0.00632 2.09474 A73 3.14347 -0.00022 -0.00021 -0.00667 -0.00688 3.13659 A74 3.14204 -0.00002 -0.00003 -0.00024 -0.00027 3.14177 D1 -0.02206 0.00030 0.00055 0.00547 0.00604 -0.01602 D2 3.06138 0.00023 0.00089 -0.00519 -0.00431 3.05706 D3 0.01337 -0.00032 -0.00055 -0.00663 -0.00718 0.00619 D4 -3.14126 -0.00009 -0.00029 0.00094 0.00064 -3.14062 D5 -2.99122 -0.00045 0.00023 -0.01525 -0.01501 -3.00624 D6 -0.95051 0.00035 0.00009 -0.00509 -0.00507 -0.95559 D7 1.19232 -0.00020 -0.00024 -0.00100 -0.00119 1.19113 D8 0.00171 0.00014 0.00018 0.00130 0.00150 0.00320 D9 3.13328 0.00008 0.00017 -0.00133 -0.00116 3.13212 D10 -0.01131 -0.00013 -0.00023 0.00063 0.00038 -0.01092 D11 3.13557 -0.00005 -0.00035 0.00639 0.00603 -3.14159 D12 -0.01476 -0.00000 -0.00009 0.00274 0.00267 -0.01209 D13 -3.02349 0.00001 0.00038 -0.01108 -0.01081 -3.03429 D14 0.00813 -0.00009 -0.00006 -0.00258 -0.00265 0.00548 D15 -3.12364 -0.00002 -0.00005 -0.00001 -0.00006 -3.12370 D16 0.01729 0.00011 0.00022 -0.00227 -0.00205 0.01523 D17 -3.12929 0.00004 0.00034 -0.00768 -0.00732 -3.13661 D18 3.01073 0.00014 -0.00038 0.01509 0.01465 3.02538 D19 -0.13585 0.00006 -0.00026 0.00968 0.00939 -0.12646 D20 1.71671 0.00004 -0.00098 0.02505 0.02407 1.74078 D21 -0.40477 0.00010 -0.00066 0.01895 0.01829 -0.38647 D22 -2.48306 0.00009 -0.00073 0.02031 0.01959 -2.46347 D23 -1.26272 -0.00008 -0.00037 0.00683 0.00644 -1.25628 D24 2.89899 -0.00002 -0.00005 0.00072 0.00067 2.89966 D25 0.82070 -0.00003 -0.00012 0.00208 0.00196 0.82266 D26 0.02466 -0.00019 -0.00039 -0.00278 -0.00316 0.02150 D27 -3.06083 -0.00011 -0.00070 0.00730 0.00660 -3.05423 D28 -0.01463 -0.00007 -0.00004 -0.00238 -0.00241 -0.01704 D29 3.12993 0.00001 0.00023 -0.00327 -0.00304 3.12689 D30 1.17815 0.00022 0.00108 0.00387 0.00494 1.18309 D31 -0.89124 -0.00028 0.00138 -0.01020 -0.00882 -0.90006 D32 -2.99384 0.00039 0.00091 0.00885 0.00978 -2.98406 D33 -3.01022 0.00006 0.00069 0.01055 0.01122 -2.99900 D34 1.20358 -0.00044 0.00100 -0.00353 -0.00254 1.20104 D35 -0.89902 0.00023 0.00052 0.01553 0.01606 -0.88296 D36 -0.92271 0.00027 0.00079 0.01105 0.01182 -0.91089 D37 -2.99210 -0.00024 0.00109 -0.00303 -0.00194 -2.99404 D38 1.18849 0.00043 0.00061 0.01602 0.01666 1.20515 D39 -0.05082 -0.00062 -0.00297 -0.14455 -0.14753 -0.19835 D40 -3.06751 -0.00082 -0.00268 -0.16500 -0.16774 3.04794 D41 1.93930 -0.00047 -0.00310 -0.13704 -0.14008 1.79922 D42 -1.07739 -0.00066 -0.00280 -0.15749 -0.16030 -1.23768 D43 -2.22171 -0.00077 -0.00236 -0.16036 -0.16268 -2.38439 D44 1.04480 -0.00096 -0.00207 -0.18081 -0.18290 0.86190 D45 0.21695 -0.00017 0.00052 -0.01661 -0.01611 0.20083 D46 -2.94754 -0.00020 0.00091 -0.02731 -0.02641 -2.97396 D47 -1.80922 0.00015 0.00039 -0.01238 -0.01191 -1.82113 D48 1.30947 0.00012 0.00077 -0.02308 -0.02221 1.28726 D49 2.37740 -0.00010 -0.00001 -0.00155 -0.00164 2.37576 D50 -0.78709 -0.00012 0.00038 -0.01226 -0.01194 -0.79903 D51 -3.03854 0.00001 0.00043 -0.01362 -0.01321 -3.05175 D52 0.03830 -0.00003 -0.00059 0.00891 0.00829 0.04659 D53 -0.01880 0.00018 0.00011 0.00715 0.00716 -0.01164 D54 3.05803 0.00014 -0.00091 0.02968 0.02867 3.08669 D55 -0.00519 -0.00054 -0.00022 -0.01634 -0.01662 -0.02181 D56 3.06945 0.00018 -0.00018 0.01052 0.01028 3.07973 D57 -3.02303 -0.00085 0.00008 -0.03718 -0.03713 -3.06016 D58 0.05161 -0.00013 0.00012 -0.01032 -0.01023 0.04138 D59 3.14102 0.00003 0.00044 -0.01025 -0.00980 3.13122 D60 -0.04001 -0.00005 -0.00027 0.00257 0.00226 -0.03775 D61 0.06254 0.00005 0.00142 -0.03202 -0.03064 0.03190 D62 -3.11849 -0.00003 0.00071 -0.01920 -0.01858 -3.13707 D63 -3.11662 -0.00015 -0.00058 0.00567 0.00506 -3.11156 D64 0.06909 -0.00006 -0.00001 -0.00272 -0.00275 0.06634 D65 0.06485 -0.00007 0.00013 -0.00715 -0.00704 0.05782 D66 -3.03262 0.00001 0.00070 -0.01555 -0.01485 -3.04747 D67 -0.03159 0.00012 0.00011 0.00363 0.00375 -0.02783 D68 3.06377 0.00003 -0.00048 0.01240 0.01191 3.07568 D69 3.04677 0.00069 -0.00021 0.03291 0.03262 3.07939 D70 -0.02616 -0.00003 -0.00025 0.00516 0.00492 -0.02125 D71 0.03581 0.00010 0.00033 -0.00434 -0.00403 0.03178 D72 3.11412 0.00000 0.00068 -0.01563 -0.01496 3.09916 D73 -3.08336 0.00014 -0.00005 0.00623 0.00619 -3.07717 D74 -0.00505 0.00004 0.00030 -0.00506 -0.00474 -0.00979 D75 -0.00261 0.00031 0.00047 0.00681 0.00728 0.00467 D76 3.13585 0.00022 0.00019 0.00777 0.00796 -3.13938 D77 -3.12990 0.00005 0.00018 -0.00144 -0.00127 -3.13117 D78 0.00855 -0.00004 -0.00011 -0.00047 -0.00059 0.00796 D79 -3.11338 -0.00002 -0.00023 0.00440 0.00417 -3.10921 D80 0.02581 -0.00001 -0.00013 0.00241 0.00229 0.02809 D81 0.03150 0.00007 0.00007 0.00341 0.00347 0.03497 D82 -3.11250 0.00008 0.00017 0.00142 0.00159 -3.11091 D83 3.14046 -0.00000 0.00011 -0.00259 -0.00248 3.13798 D84 0.00229 0.00000 0.00009 -0.00193 -0.00184 0.00045 D85 0.00126 -0.00001 0.00001 -0.00061 -0.00060 0.00066 D86 -3.13691 -0.00000 -0.00001 0.00005 0.00004 -3.13687 D87 -3.14024 -0.00001 -0.00012 0.00242 0.00231 -3.13793 D88 0.00092 0.00000 -0.00009 0.00218 0.00209 0.00301 D89 -0.00099 -0.00000 -0.00002 0.00047 0.00045 -0.00054 D90 3.14017 0.00001 0.00000 0.00023 0.00023 3.14040 D91 -0.00074 0.00001 0.00001 0.00011 0.00013 -0.00062 D92 -3.14076 0.00000 -0.00001 0.00048 0.00046 -3.14030 D93 3.13748 0.00001 0.00003 -0.00052 -0.00049 3.13699 D94 -0.00254 0.00000 0.00001 -0.00016 -0.00015 -0.00269 D95 -0.00005 -0.00000 -0.00002 0.00053 0.00051 0.00046 D96 -3.14055 -0.00000 -0.00004 0.00092 0.00088 -3.13968 D97 3.13998 0.00000 0.00000 0.00016 0.00016 3.14014 D98 -0.00052 0.00000 -0.00002 0.00055 0.00053 0.00001 D99 0.00032 -0.00001 0.00002 -0.00067 -0.00065 -0.00034 D100 -3.14088 -0.00001 -0.00001 -0.00006 -0.00007 -3.14095 D101 3.14081 -0.00001 0.00003 -0.00105 -0.00102 3.13979 D102 -0.00038 -0.00000 0.00001 -0.00045 -0.00044 -0.00082 D103 0.00022 0.00001 0.00001 0.00016 0.00017 0.00038 D104 -3.14094 -0.00000 -0.00002 0.00040 0.00039 -3.14055 D105 3.14141 0.00001 0.00003 -0.00045 -0.00042 3.14099 D106 0.00025 -0.00000 0.00000 -0.00020 -0.00020 0.00006 Item Value Threshold Converged? Maximum Force 0.002561 0.000002 NO RMS Force 0.000522 0.000001 NO Maximum Displacement 0.687948 0.000006 NO RMS Displacement 0.101815 0.000004 NO Predicted change in Energy=-7.054159D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.138778 5.352215 7.774861 2 9 0 0.264981 7.403043 0.909616 3 9 0 2.530698 10.156389 5.033263 4 8 0 2.566093 5.911825 5.041275 5 1 0 1.626879 5.706128 5.048420 6 7 0 4.953899 6.147144 1.668152 7 7 0 4.810920 8.193378 2.639641 8 7 0 4.635424 7.207403 3.564228 9 7 0 1.750374 7.742825 8.771547 10 7 0 0.157436 9.109066 16.085470 11 6 0 5.001185 7.500731 1.526180 12 6 0 4.713105 6.003254 2.963881 13 6 0 4.262216 7.519787 4.924975 14 6 0 2.742132 7.312844 5.150477 15 6 0 1.952138 8.084473 4.041915 16 6 0 1.393918 7.384299 2.972879 17 6 0 0.790872 8.096178 1.945191 18 6 0 0.686823 9.490589 1.970514 19 6 0 1.265927 10.170904 3.023903 20 6 0 1.892683 9.478825 4.025768 21 6 0 2.345519 7.838173 6.470074 22 6 0 2.054209 7.127772 7.616550 23 6 0 1.783212 5.519469 9.413970 24 6 0 1.609250 6.863601 9.778007 25 6 0 1.294542 7.330489 11.131177 26 6 0 1.181654 6.429773 12.201684 27 6 0 0.888294 6.882540 13.475951 28 6 0 0.702784 8.256596 13.698698 29 6 0 0.813329 9.167966 12.635630 30 6 0 1.106766 8.702324 11.367135 31 6 0 0.403211 8.727580 15.007851 32 1 0 5.190920 7.991274 0.584364 33 1 0 4.598204 5.082564 3.509874 34 1 0 1.454773 6.307880 2.907367 35 1 0 0.126581 9.984137 1.181469 36 1 0 2.299774 8.915220 6.575999 37 1 0 1.710296 4.645535 10.041335 38 1 0 1.325676 5.369461 12.048393 39 1 0 0.803984 6.183613 14.295997 40 1 0 0.670510 10.225341 12.810551 41 1 0 1.194720 9.396468 10.543144 42 1 0 4.544942 8.547657 5.126977 43 1 0 4.795367 6.859262 5.606650 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.405984 0.000000 3 F 5.545272 5.451500 0.000000 4 O 2.822809 4.958775 4.244719 0.000000 5 H 2.796565 4.675893 4.541139 0.961502 0.000000 6 N 6.771168 4.913106 5.768009 4.139439 4.763378 7 N 6.448490 4.927796 3.844769 4.001571 4.703907 8 N 5.234921 5.117226 3.909534 2.853475 3.675322 9 N 2.619018 8.008233 4.517628 4.234724 4.245593 10 N 9.333052 15.271824 11.352556 11.747264 11.642840 11 C 7.201077 4.777166 5.045340 4.561818 5.197375 12 C 5.495138 5.095608 5.127745 2.988910 3.736091 13 C 4.162837 5.666976 3.156193 2.340064 3.201500 14 C 3.330990 4.912160 2.853804 1.416251 1.958505 15 C 4.629790 3.622449 2.368616 2.469020 2.602954 16 C 5.267183 2.352000 3.636198 2.796505 2.679253 17 C 6.582646 1.352558 4.099714 4.184321 4.005155 18 C 7.274940 2.379349 3.636427 5.076297 4.967832 19 C 6.822993 3.623969 2.374318 4.888761 4.915606 20 C 5.580786 4.082730 1.371570 3.769380 3.917870 21 C 2.815172 5.952870 2.733650 2.408513 2.661420 22 C 1.784605 6.946946 4.009106 2.893543 2.966306 23 C 1.685550 8.841770 6.422644 4.459518 4.372335 24 C 2.564620 8.985901 5.848429 4.925246 4.869194 25 C 3.986371 10.273537 6.833619 6.380937 6.304676 26 C 4.655532 11.370942 8.191083 7.311388 7.203546 27 C 6.033906 12.592546 9.202964 8.654539 8.541237 28 C 6.751988 12.825008 9.057607 9.160832 9.065658 29 C 6.320114 11.870764 7.856356 8.446826 8.379257 30 C 5.019234 10.571491 6.652805 7.066330 7.012408 31 C 8.168318 14.160993 10.298548 10.580131 10.479351 32 H 8.245208 4.971588 5.617581 5.574754 6.152404 33 H 4.930679 5.560826 5.686739 2.676254 3.403634 34 H 5.007360 2.570213 4.526376 2.438331 2.230657 35 H 8.305206 2.599058 4.543762 6.118255 5.958654 36 H 3.762737 6.207653 1.993454 3.383295 3.617258 37 H 2.412446 9.647853 7.491552 5.228429 5.104999 38 H 4.350231 11.372461 8.577809 7.136700 7.014535 39 H 6.708063 13.452610 10.225592 9.424902 9.296388 40 H 7.159702 12.237731 7.996953 9.086325 9.032641 41 H 4.991054 9.881448 5.720236 6.655371 6.633051 42 H 4.797057 6.116726 2.579531 3.297089 4.073763 43 H 3.745637 6.548452 4.040859 2.487358 3.417698 6 7 8 9 10 6 N 0.000000 7 N 2.269649 0.000000 8 N 2.195605 1.363013 0.000000 9 N 7.954055 6.868057 5.977153 0.000000 10 N 15.480249 14.257760 13.433176 7.609043 0.000000 11 C 1.361833 1.325049 2.091282 7.944918 15.427948 12 C 1.325746 2.216155 1.347748 6.747804 14.232929 13 C 3.601315 2.444903 1.445164 4.599480 11.997153 14 C 4.286882 3.370388 2.472217 3.778970 11.378978 15 C 4.289354 3.186042 2.863120 4.746246 12.219574 16 C 3.988274 3.527259 3.299749 5.820665 13.283213 17 C 4.605027 4.080746 4.265182 6.902509 14.190654 18 C 5.429363 4.374776 4.831595 7.102103 14.130032 19 C 5.624042 4.077406 4.519712 6.258248 13.151456 20 C 5.101911 3.477043 3.590961 5.055330 12.189513 21 C 5.720286 4.569090 3.753062 2.379089 9.942772 22 C 6.689788 5.788315 4.805239 1.343363 8.902016 23 C 8.393148 7.887226 6.723371 2.314541 7.748372 24 C 8.801689 7.935695 6.920042 1.343843 6.850837 25 C 10.214698 9.231234 8.272567 2.438372 5.385292 26 C 11.192185 10.378561 9.334821 3.716637 4.828191 27 C 12.509759 11.598745 10.601357 4.859495 3.507301 28 C 12.932742 11.797606 10.921261 5.063420 2.592449 29 C 12.106002 10.809734 10.037060 4.223769 3.512130 30 C 10.742423 9.494679 8.693192 2.841117 4.830047 31 C 14.328816 13.141000 12.295490 6.455701 1.169273 32 H 2.152113 2.099860 3.130913 8.884202 16.336148 33 H 2.156802 3.237239 2.125861 6.547696 13.931215 34 H 3.715558 3.858821 3.370037 6.044424 13.534849 35 H 6.185658 5.222654 5.806673 8.078952 14.929701 36 H 6.228450 4.724598 4.176442 2.548878 9.749730 37 H 9.104174 8.774173 7.554631 3.347711 7.672422 38 H 11.023529 10.423341 9.290507 4.068286 5.625604 39 H 13.292314 12.488607 11.441108 5.817761 3.489772 40 H 12.614760 11.167778 10.503475 4.862360 3.497772 41 H 10.171284 8.774377 8.083052 2.486332 5.645878 42 H 4.230033 2.526480 2.060741 4.662644 11.817527 43 H 4.005498 3.253190 2.078045 4.479871 11.678086 11 12 13 14 15 11 C 0.000000 12 C 2.095809 0.000000 13 C 3.478253 2.519734 0.000000 14 C 4.274827 3.221949 1.550591 0.000000 15 C 3.995793 3.621679 2.536755 1.564740 0.000000 16 C 3.888299 3.595047 3.472199 2.562171 1.394521 17 C 4.272805 4.560918 4.611027 3.833391 2.396857 18 C 4.771864 5.418416 5.039478 4.367956 2.805154 19 C 4.829612 5.408877 4.429475 3.856166 2.420833 20 C 4.452368 4.600215 3.203294 2.584185 1.395713 21 C 5.622145 4.611483 2.482424 1.474655 2.472118 22 C 6.776162 5.475545 3.503362 2.566906 3.701852 23 C 8.746312 7.100842 5.504345 4.723673 5.955397 24 C 8.944485 7.537003 5.569626 4.785319 5.874594 25 C 10.296803 8.952812 6.881851 6.153422 7.159509 26 C 11.388685 9.898993 7.976747 7.275605 8.361430 27 C 12.652867 11.220781 9.214588 8.540222 9.569611 28 C 12.931271 11.678892 9.496876 8.838647 9.738787 29 C 11.989066 10.897999 8.606133 7.949169 8.736292 30 C 10.651513 9.534429 7.270261 6.576619 7.399679 31 C 14.296922 13.078774 10.863474 10.229362 11.093445 32 H 1.078726 3.137298 4.463821 5.225536 4.738465 33 H 3.153565 1.076560 2.838213 3.333276 4.036854 34 H 3.988434 3.273029 3.663496 2.774670 2.165838 35 H 5.481595 6.329346 6.098388 5.452517 3.888899 36 H 5.899074 5.229829 2.919639 2.189841 2.689345 37 H 9.565038 7.807087 6.399278 5.665660 6.919380 38 H 11.347627 9.716209 7.999391 7.305089 8.477467 39 H 13.506277 11.988770 10.077737 9.416587 10.491794 40 H 12.390128 11.451004 9.077592 8.452869 9.116736 41 H 9.969385 9.018767 6.670479 5.984717 6.675403 42 H 3.777559 3.343837 1.085014 2.185277 2.848601 43 H 4.135707 2.779162 1.088680 2.151651 3.468932 16 17 18 19 20 16 C 0.000000 17 C 1.388012 0.000000 18 C 2.437453 1.398517 0.000000 19 C 2.790009 2.386165 1.381237 0.000000 20 C 2.396743 2.730293 2.382919 1.369500 0.000000 21 C 3.652659 4.791457 5.072257 4.299216 2.978495 22 C 4.697389 5.890512 6.271393 5.565470 4.295027 23 C 6.716903 7.962840 8.507461 7.920631 6.687392 24 C 6.828416 7.971323 8.289083 7.528217 6.325187 25 C 8.159081 9.231592 9.431495 8.590500 7.447145 26 C 9.280464 10.398329 10.690664 9.911349 8.754878 27 C 10.527200 11.594862 11.799050 10.963634 9.851673 28 C 10.783402 11.754931 11.792934 10.859694 9.822183 29 C 9.843135 10.744055 10.670745 9.674505 8.682821 30 C 8.501951 9.446704 9.438972 8.472992 7.424035 31 C 12.150162 13.083655 13.062724 12.101342 11.108062 32 H 4.526660 4.606873 4.945326 5.109570 4.993439 33 H 3.981683 5.101557 6.090913 6.101758 5.187784 34 H 1.080127 2.136482 3.405449 3.869393 3.390794 35 H 3.402124 2.142182 1.086302 2.174294 3.385926 36 H 4.018304 4.938826 4.913569 3.906786 2.643304 37 H 7.587093 8.848718 9.468907 8.942680 7.718873 38 H 9.296730 10.478344 10.906671 10.222468 9.031660 39 H 11.401871 12.498019 12.761949 11.965450 10.840724 40 H 10.265214 11.072663 10.864922 9.804895 8.900753 41 H 7.835650 8.705093 8.588178 7.559353 6.555161 42 H 3.990299 4.941724 5.073210 4.220165 3.018975 43 H 4.333851 5.565269 6.084858 5.485846 4.217449 21 22 23 24 25 21 C 0.000000 22 C 1.379832 0.000000 23 C 3.789340 2.427096 0.000000 24 C 3.526231 2.222537 1.403380 0.000000 25 C 4.805016 3.601499 2.543107 1.465638 0.000000 26 C 6.015773 4.719323 2.993639 2.499051 1.403573 27 C 7.219353 5.979304 4.377046 3.767615 2.421499 28 C 7.424733 6.331913 5.197892 4.258396 2.792851 29 C 6.490766 5.558179 4.962993 3.756275 2.423070 30 C 5.124693 4.176572 3.795128 2.481677 1.404588 31 C 8.800980 7.740576 6.594534 5.681568 4.216033 32 H 6.539215 7.748305 9.781832 9.930916 11.262934 33 H 4.629336 5.245910 6.555410 7.169060 8.605324 34 H 3.978456 4.817463 6.562419 6.894809 8.288695 35 H 6.123577 7.299646 9.510613 9.264800 10.363526 36 H 1.083210 2.082791 4.455563 3.865077 4.926613 37 H 4.832219 3.487027 1.078269 2.235926 2.927385 38 H 6.184841 4.823241 2.678064 2.732676 2.165152 39 H 8.146102 6.860723 5.023362 4.639296 3.401772 40 H 6.978960 6.203806 5.909323 4.623727 3.404392 41 H 4.510269 3.801402 4.080745 2.678188 2.150353 42 H 2.672963 3.797077 5.930883 5.752078 6.935201 43 H 2.775882 3.409655 5.036250 5.248960 6.557304 26 27 28 29 30 26 C 0.000000 27 C 1.383768 0.000000 28 C 2.409906 1.404300 0.000000 29 C 2.796726 2.436171 1.404610 0.000000 30 C 2.422100 2.794002 2.407916 1.382754 0.000000 31 C 3.709510 2.446670 1.423183 2.447359 3.708158 32 H 12.388488 13.635795 13.863604 12.875595 11.552232 33 H 9.435854 10.785454 11.360497 10.690894 9.328952 34 H 9.299128 10.599345 10.991625 10.160249 8.798986 35 H 11.627202 12.702535 12.649009 11.503720 10.312691 36 H 6.251077 7.330307 7.329188 6.244400 4.942021 37 H 2.851329 4.180487 5.237475 5.290303 4.310398 38 H 1.080973 2.125708 3.383349 3.877627 3.408814 39 H 2.142283 1.080779 2.159691 3.415152 3.874766 40 H 3.877928 3.415334 2.160047 1.081220 2.143210 41 H 3.398854 3.874931 3.390992 2.139199 1.080987 42 H 8.114715 9.265476 9.397940 8.407710 7.126327 43 H 7.532454 8.785879 9.175131 8.401983 7.084197 31 32 33 34 35 31 C 0.000000 32 H 15.215166 0.000000 33 H 12.770574 4.167796 0.000000 34 H 12.384767 4.710516 3.427182 0.000000 35 H 13.886119 5.474995 7.031522 4.272901 0.000000 36 H 8.644552 6.716554 5.419701 4.579423 5.913232 37 H 6.560324 10.618051 7.154787 7.329542 10.464513 38 H 4.570153 12.378933 9.148664 9.189976 11.866891 39 H 2.671913 14.509367 11.486899 11.407886 13.670907 40 H 2.672613 13.225158 11.330380 10.678700 11.644295 41 H 4.583394 10.822268 8.925265 8.240880 9.440723 42 H 10.715314 4.621925 3.824229 4.415022 6.095279 43 H 10.543445 5.163455 2.755358 4.330095 7.151547 36 37 38 39 40 36 H 0.000000 37 H 5.530483 0.000000 38 H 6.593055 2.168014 0.000000 39 H 8.324508 4.614026 2.446780 0.000000 40 H 6.575755 6.315374 4.958800 4.308123 0.000000 41 H 4.146201 4.805101 4.301129 4.955705 2.470417 42 H 2.697321 6.885686 8.268651 10.181080 8.767163 43 H 3.375587 5.838209 7.466882 9.586052 8.957741 41 42 43 41 H 0.000000 42 H 6.424899 0.000000 43 H 6.615969 1.772984 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): 0.3496287 0.0572385 0.0542207 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 2810.2722939657 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 : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.97D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-32963.chk" B after Tr= 0.030772 -0.007186 0.003370 Rot= 0.999999 -0.000167 0.000035 -0.001597 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= 36960300. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 2678. Iteration 1 A*A^-1 deviation from orthogonality is 1.79D-15 for 2285 1845. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 2678. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 3249 1021. EnCoef did 6 forward-backward iterations Rare condition: small coef for last iteration: -0.444D-15 Restarting incremental Fock formation. Error on total polarization charges = 0.00864 SCF Done: E(RM06L) = -1754.61139349 A.U. after 23 cycles NFock= 23 Conv=0.54D-08 -V/T= 2.0064 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000717223 -0.000668068 -0.002233667 2 9 -0.000198909 0.001471698 0.001561229 3 9 0.003288584 0.004636130 -0.003445055 4 8 0.005243726 0.001019232 -0.000308680 5 1 -0.005690943 0.000353754 -0.000966181 6 7 -0.000111991 -0.001998280 0.001171403 7 7 -0.000802591 0.003522419 0.001955585 8 7 0.000933863 0.003028980 -0.001032012 9 7 -0.000316753 -0.001603114 0.001652117 10 7 0.000212732 -0.000138453 -0.001019009 11 6 -0.001184353 -0.004572102 0.007050232 12 6 0.001734734 0.002096743 -0.006455526 13 6 -0.002122414 -0.000701296 -0.004628499 14 6 -0.002162892 0.002450543 0.000243041 15 6 0.000510038 0.001562987 0.001262432 16 6 -0.000613076 0.001283367 0.000372816 17 6 0.000484272 0.000544702 -0.001801851 18 6 0.001407989 -0.001757613 0.001017371 19 6 -0.001017224 -0.002841276 -0.001195265 20 6 -0.000042229 -0.001224682 -0.000117124 21 6 -0.000506879 -0.003751928 0.003996564 22 6 0.001494983 0.000981280 -0.002287853 23 6 -0.000613116 0.002175970 0.001298536 24 6 -0.000164813 0.000030780 0.000389464 25 6 0.000151706 -0.000284320 -0.000446332 26 6 -0.000376146 0.003769994 -0.000074135 27 6 0.000165804 0.002759561 -0.002290690 28 6 -0.000143387 0.000332828 0.000495037 29 6 0.000413400 -0.004054357 0.000150303 30 6 0.000102187 -0.002408964 0.000606232 31 6 -0.000544185 0.000290378 0.002498982 32 1 0.000152045 0.000697517 -0.001385596 33 1 -0.000440722 -0.002578116 0.000477391 34 1 0.000472835 -0.002538747 0.000106058 35 1 -0.000929279 0.000817148 -0.001282496 36 1 -0.000736735 -0.001839749 0.001365418 37 1 -0.000383737 -0.001605608 0.001739359 38 1 0.000432532 -0.002658976 -0.000721704 39 1 -0.000326985 -0.001066689 0.002276768 40 1 -0.000404073 0.002087760 0.000862796 41 1 0.000344126 0.000985386 -0.002336247 42 1 0.000132985 0.003114821 -0.000301600 43 1 0.001437669 -0.001721639 0.001780388 ------------------------------------------------------------------- Cartesian Forces: Max 0.007050232 RMS 0.002010388 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.012914648 RMS 0.002235302 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= 2.02D-03 DEPred=-7.05D-04 R=-2.86D+00 Trust test=-2.86D+00 RLast= 4.17D-01 DXMaxT set to 2.20D-01 ITU= -1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00231 0.00984 0.01098 0.01163 0.01219 Eigenvalues --- 0.01390 0.01447 0.01493 0.01570 0.01683 Eigenvalues --- 0.01753 0.01759 0.01801 0.01828 0.01923 Eigenvalues --- 0.02011 0.02044 0.02050 0.02121 0.02127 Eigenvalues --- 0.02131 0.02164 0.02171 0.02172 0.02180 Eigenvalues --- 0.02195 0.02209 0.02209 0.02212 0.02261 Eigenvalues --- 0.02283 0.02321 0.02420 0.02440 0.02474 Eigenvalues --- 0.02518 0.03107 0.04447 0.05510 0.06554 Eigenvalues --- 0.06980 0.07384 0.09262 0.12674 0.13785 Eigenvalues --- 0.15989 0.15993 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16008 0.16101 Eigenvalues --- 0.16561 0.17697 0.19000 0.22003 0.22045 Eigenvalues --- 0.22127 0.22972 0.23480 0.23525 0.23647 Eigenvalues --- 0.23716 0.24079 0.24661 0.24861 0.24953 Eigenvalues --- 0.24965 0.24990 0.24997 0.25000 0.25000 Eigenvalues --- 0.26340 0.26390 0.26661 0.27746 0.32380 Eigenvalues --- 0.34192 0.34367 0.34761 0.34840 0.35039 Eigenvalues --- 0.35136 0.35148 0.35170 0.35304 0.35407 Eigenvalues --- 0.35587 0.35605 0.35729 0.36263 0.37599 Eigenvalues --- 0.39528 0.41386 0.41511 0.41815 0.42308 Eigenvalues --- 0.43508 0.43858 0.44216 0.45131 0.45312 Eigenvalues --- 0.46088 0.46381 0.46667 0.46933 0.48211 Eigenvalues --- 0.48456 0.48759 0.50434 0.51239 0.51746 Eigenvalues --- 0.53134 0.53654 0.53893 0.55078 0.56171 Eigenvalues --- 0.58532 0.62348 1.22438 RFO step: Lambda=-2.84009030D-04 EMin= 2.31275350D-03 Quartic linear search produced a step of -0.79911. Iteration 1 RMS(Cart)= 0.08471997 RMS(Int)= 0.00342412 Iteration 2 RMS(Cart)= 0.00566249 RMS(Int)= 0.00002200 Iteration 3 RMS(Cart)= 0.00002337 RMS(Int)= 0.00001859 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001859 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.37241 0.00099 0.00910 -0.00448 0.00462 3.37703 R2 3.18523 0.00323 0.01451 -0.00484 0.00967 3.19490 R3 2.55596 -0.00187 -0.00883 0.00379 -0.00505 2.55091 R4 2.59189 0.00129 -0.01090 0.00699 -0.00391 2.58798 R5 1.81698 0.00547 0.00870 -0.00090 0.00780 1.82478 R6 2.67633 -0.00120 0.00691 -0.00601 0.00090 2.67723 R7 2.57349 -0.00069 -0.00107 0.00000 -0.00106 2.57243 R8 2.50530 -0.00496 -0.00642 -0.00051 -0.00694 2.49836 R9 2.57572 -0.00297 0.00049 -0.00330 -0.00282 2.57291 R10 2.50398 -0.00000 -0.00102 0.00051 -0.00050 2.50349 R11 2.54688 0.00309 0.00526 -0.00019 0.00506 2.55194 R12 2.73097 -0.00165 -0.00491 0.00095 -0.00396 2.72701 R13 2.53859 0.00126 -0.00313 0.00287 -0.00025 2.53834 R14 2.53950 -0.00007 0.00293 -0.00166 0.00128 2.54077 R15 2.20961 -0.00103 -0.00076 0.00009 -0.00067 2.20893 R16 2.03850 0.00156 0.00414 -0.00074 0.00340 2.04190 R17 2.03440 0.00249 0.00566 -0.00036 0.00531 2.03971 R18 2.93019 0.00006 -0.00179 0.00114 -0.00065 2.92954 R19 2.05038 0.00293 0.00564 -0.00094 0.00470 2.05507 R20 2.05731 0.00286 0.00665 -0.00011 0.00654 2.06385 R21 2.95693 0.00176 -0.00149 0.00111 -0.00039 2.95654 R22 2.78669 0.00305 0.00098 0.00068 0.00166 2.78836 R23 2.63526 0.00163 0.00113 0.00122 0.00236 2.63763 R24 2.63752 0.00303 0.00023 -0.00002 0.00019 2.63771 R25 2.62296 -0.00020 0.00097 -0.00067 0.00034 2.62330 R26 2.04114 0.00255 0.00473 -0.00022 0.00451 2.04566 R27 2.64281 -0.00344 0.00086 -0.00374 -0.00286 2.63995 R28 2.61016 -0.00176 -0.01134 0.00537 -0.00598 2.60418 R29 2.05281 0.00178 0.00318 0.00037 0.00355 2.05637 R30 2.58798 0.00065 -0.00489 0.00325 -0.00167 2.58631 R31 2.60751 0.00087 0.00305 -0.00088 0.00217 2.60967 R32 2.04697 -0.00166 0.00254 -0.00067 0.00187 2.04884 R33 2.65200 -0.00077 -0.00710 0.00337 -0.00374 2.64827 R34 2.03763 0.00234 0.00482 0.00008 0.00490 2.04253 R35 2.76965 -0.00013 0.00011 -0.00026 -0.00015 2.76950 R36 2.65237 -0.00059 -0.00107 0.00006 -0.00101 2.65136 R37 2.65429 -0.00156 -0.00119 -0.00099 -0.00219 2.65210 R38 2.61494 0.00131 0.00041 0.00110 0.00152 2.61646 R39 2.04274 0.00277 0.00652 -0.00037 0.00614 2.04889 R40 2.65374 -0.00108 -0.00072 -0.00074 -0.00146 2.65228 R41 2.04238 0.00244 0.00560 -0.00023 0.00537 2.04775 R42 2.65433 -0.00059 -0.00100 -0.00000 -0.00100 2.65333 R43 2.68943 0.00148 0.00181 0.00057 0.00238 2.69181 R44 2.61303 0.00162 0.00117 0.00095 0.00212 2.61515 R45 2.04321 0.00223 0.00538 -0.00038 0.00500 2.04821 R46 2.04277 0.00244 0.00504 0.00014 0.00519 2.04796 A1 1.54834 0.00055 -0.00161 0.00228 0.00063 1.54897 A2 1.90972 -0.00267 -0.01500 0.00195 -0.01305 1.89668 A3 1.78859 -0.00249 -0.00210 -0.00598 -0.00809 1.78050 A4 1.78276 -0.00394 -0.00319 -0.00722 -0.01041 1.77234 A5 1.91423 0.00136 -0.00140 0.00456 0.00316 1.91739 A6 2.11251 -0.00259 -0.00716 -0.00105 -0.00819 2.10432 A7 2.24905 0.00124 0.00705 -0.00270 0.00439 2.25345 A8 1.94779 0.00194 0.00440 0.00071 0.00509 1.95288 A9 2.01194 0.00436 0.00470 0.00791 0.01261 2.02455 A10 2.15210 -0.00219 -0.00292 -0.00356 -0.00648 2.14562 A11 2.11907 -0.00217 -0.00176 -0.00437 -0.00613 2.11294 A12 1.92715 0.00071 0.00197 0.00070 0.00265 1.92980 A13 2.22419 -0.00124 -0.00417 -0.00120 -0.00536 2.21883 A14 2.13179 0.00053 0.00224 0.00047 0.00272 2.13451 A15 1.94041 0.00228 0.00604 -0.00226 0.00377 1.94418 A16 1.88892 -0.00109 -0.00496 -0.00183 -0.00680 1.88211 A17 1.90917 -0.00044 0.00219 0.00049 0.00267 1.91185 A18 1.93350 -0.00118 -0.00411 -0.00047 -0.00458 1.92892 A19 1.88394 -0.00019 -0.00130 0.00346 0.00217 1.88611 A20 1.90772 0.00062 0.00224 0.00066 0.00291 1.91063 A21 1.81591 0.00410 0.00062 0.00046 0.00109 1.81700 A22 1.95029 -0.00371 -0.00827 -0.00250 -0.01075 1.93954 A23 1.96923 -0.00466 -0.00921 -0.00343 -0.01261 1.95662 A24 1.90296 -0.00434 -0.00365 0.00149 -0.00218 1.90079 A25 1.92437 -0.00046 0.01288 -0.00319 0.00966 1.93403 A26 1.89918 0.00859 0.00753 0.00684 0.01436 1.91354 A27 2.09163 -0.01082 -0.00205 -0.00485 -0.00688 2.08475 A28 2.12041 0.01291 -0.00425 0.00937 0.00513 2.12554 A29 2.06653 -0.00220 0.00470 -0.00448 0.00023 2.06676 A30 2.07601 0.00231 0.00576 -0.00090 0.00495 2.08096 A31 2.12270 -0.00154 -0.00128 0.00104 -0.00021 2.12248 A32 2.08367 -0.00074 -0.00527 0.00020 -0.00505 2.07862 A33 2.06347 0.00095 0.00474 -0.00095 0.00375 2.06722 A34 2.08966 -0.00072 -0.00028 -0.00112 -0.00144 2.08822 A35 2.12974 -0.00025 -0.00474 0.00196 -0.00275 2.12699 A36 2.06430 -0.00084 -0.01308 0.00587 -0.00720 2.05709 A37 2.06942 0.00044 0.00740 -0.00354 0.00387 2.07329 A38 2.14886 0.00041 0.00544 -0.00226 0.00319 2.15205 A39 2.09542 0.00365 0.03090 -0.01337 0.01745 2.11287 A40 2.05467 0.00713 0.01008 -0.00131 0.00881 2.06348 A41 2.09510 -0.00455 0.01293 -0.00961 0.00337 2.09847 A42 2.13272 -0.00270 -0.02403 0.01092 -0.01314 2.11958 A43 2.23558 -0.00299 -0.00060 -0.00247 -0.00306 2.23252 A44 2.04101 0.00324 0.00366 0.00007 0.00373 2.04474 A45 2.00617 -0.00025 -0.00288 0.00232 -0.00055 2.00562 A46 1.97140 -0.00180 -0.00300 -0.00108 -0.00410 1.96730 A47 2.18455 0.00057 -0.00037 0.00024 -0.00012 2.18443 A48 2.12516 0.00125 0.00383 0.00076 0.00461 2.12977 A49 1.95351 -0.00049 -0.00133 -0.00009 -0.00144 1.95207 A50 2.09398 0.00077 0.00304 -0.00006 0.00298 2.09696 A51 2.23568 -0.00028 -0.00176 0.00022 -0.00153 2.23415 A52 2.00352 -0.00019 0.00145 -0.00156 -0.00012 2.00340 A53 2.10087 -0.00069 -0.00525 0.00230 -0.00294 2.09793 A54 2.17879 0.00088 0.00379 -0.00076 0.00304 2.18182 A55 2.11416 0.00175 0.00503 0.00018 0.00521 2.11937 A56 2.08855 -0.00090 -0.00150 -0.00066 -0.00216 2.08639 A57 2.08046 -0.00085 -0.00352 0.00048 -0.00304 2.07742 A58 2.10531 0.00057 0.00226 -0.00028 0.00199 2.10730 A59 2.10667 -0.00063 -0.00343 0.00054 -0.00289 2.10378 A60 2.07120 0.00006 0.00117 -0.00026 0.00090 2.07210 A61 2.08774 0.00068 0.00270 -0.00035 0.00235 2.09009 A62 2.09862 0.00035 0.00207 0.00010 0.00216 2.10079 A63 2.09683 -0.00103 -0.00477 0.00025 -0.00452 2.09231 A64 2.09951 -0.00163 -0.00616 0.00063 -0.00553 2.09398 A65 2.09154 0.00056 0.00218 -0.00005 0.00213 2.09367 A66 2.09213 0.00107 0.00398 -0.00058 0.00340 2.09553 A67 2.08576 0.00119 0.00459 -0.00042 0.00418 2.08994 A68 2.09635 -0.00113 -0.00507 0.00034 -0.00473 2.09162 A69 2.10107 -0.00006 0.00048 0.00008 0.00056 2.10163 A70 2.10758 0.00004 0.00012 -0.00007 0.00005 2.10763 A71 2.08086 -0.00080 -0.00517 0.00091 -0.00425 2.07661 A72 2.09474 0.00076 0.00505 -0.00084 0.00420 2.09894 A73 3.13659 0.00046 0.00550 -0.00639 -0.00089 3.13570 A74 3.14177 0.00000 0.00022 -0.00085 -0.00063 3.14114 D1 -0.01602 0.00012 -0.00483 0.01908 0.01423 -0.00179 D2 3.05706 0.00051 0.00345 0.01774 0.02116 3.07823 D3 0.00619 -0.00007 0.00574 -0.01998 -0.01426 -0.00807 D4 -3.14062 -0.00013 -0.00051 -0.00621 -0.00671 3.13585 D5 -3.00624 0.00202 0.01200 -0.00047 0.01153 -2.99471 D6 -0.95559 -0.00255 0.00405 0.00034 0.00438 -0.95121 D7 1.19113 0.00247 0.00095 0.00489 0.00585 1.19697 D8 0.00320 0.00002 -0.00120 0.00494 0.00374 0.00695 D9 3.13212 0.00016 0.00093 0.00310 0.00402 3.13615 D10 -0.01092 -0.00006 -0.00031 -0.00425 -0.00453 -0.01545 D11 -3.14159 -0.00020 -0.00482 -0.00128 -0.00607 3.13553 D12 -0.01209 -0.00007 -0.00213 0.00056 -0.00159 -0.01368 D13 -3.03429 -0.00020 0.00864 -0.00579 0.00292 -3.03137 D14 0.00548 0.00005 0.00212 -0.00348 -0.00136 0.00412 D15 -3.12370 -0.00008 0.00005 -0.00168 -0.00163 -3.12533 D16 0.01523 0.00014 0.00164 0.00256 0.00422 0.01945 D17 -3.13661 0.00025 0.00585 -0.00024 0.00561 -3.13100 D18 3.02538 -0.00006 -0.01171 0.00975 -0.00192 3.02346 D19 -0.12646 0.00005 -0.00750 0.00695 -0.00052 -0.12698 D20 1.74078 -0.00066 -0.01923 0.00409 -0.01514 1.72564 D21 -0.38647 0.00009 -0.01462 0.00730 -0.00732 -0.39380 D22 -2.46347 0.00024 -0.01565 0.00729 -0.00836 -2.47183 D23 -1.25628 -0.00074 -0.00515 -0.00416 -0.00930 -1.26558 D24 2.89966 0.00001 -0.00053 -0.00095 -0.00148 2.89817 D25 0.82266 0.00016 -0.00157 -0.00096 -0.00253 0.82014 D26 0.02150 -0.00011 0.00253 -0.01245 -0.00995 0.01155 D27 -3.05423 -0.00045 -0.00528 -0.01114 -0.01644 -3.07067 D28 -0.01704 0.00003 0.00193 -0.00308 -0.00116 -0.01820 D29 3.12689 0.00013 0.00243 0.00250 0.00491 3.13180 D30 1.18309 0.00021 -0.00395 0.03052 0.02659 1.20968 D31 -0.90006 0.00441 0.00705 0.03246 0.03951 -0.86055 D32 -2.98406 -0.00316 -0.00781 0.02508 0.01727 -2.96679 D33 -2.99900 -0.00044 -0.00897 0.02639 0.01744 -2.98156 D34 1.20104 0.00376 0.00203 0.02833 0.03036 1.23140 D35 -0.88296 -0.00381 -0.01283 0.02095 0.00812 -0.87484 D36 -0.91089 -0.00050 -0.00944 0.02908 0.01963 -0.89126 D37 -2.99404 0.00370 0.00155 0.03102 0.03256 -2.96148 D38 1.20515 -0.00387 -0.01331 0.02363 0.01031 1.21546 D39 -0.19835 0.00224 0.11789 -0.00800 0.10987 -0.08848 D40 3.04794 0.00360 0.13404 -0.00822 0.12585 -3.10940 D41 1.79922 0.00256 0.11194 -0.00794 0.10396 1.90317 D42 -1.23768 0.00392 0.12809 -0.00817 0.11994 -1.11774 D43 -2.38439 0.00455 0.13000 -0.00683 0.12317 -2.26122 D44 0.86190 0.00591 0.14616 -0.00705 0.13915 1.00105 D45 0.20083 0.00145 0.01288 -0.00276 0.01014 0.21097 D46 -2.97396 0.00153 0.02111 -0.00575 0.01537 -2.95858 D47 -1.82113 -0.00050 0.00952 0.00083 0.01036 -1.81077 D48 1.28726 -0.00042 0.01775 -0.00215 0.01559 1.30286 D49 2.37576 -0.00022 0.00131 -0.00330 -0.00201 2.37375 D50 -0.79903 -0.00014 0.00954 -0.00629 0.00323 -0.79580 D51 -3.05175 -0.00048 0.01056 -0.00264 0.00788 -3.04387 D52 0.04659 0.00010 -0.00662 0.00642 -0.00024 0.04635 D53 -0.01164 -0.00087 -0.00572 -0.00159 -0.00725 -0.01889 D54 3.08669 -0.00030 -0.02291 0.00747 -0.01537 3.07133 D55 -0.02181 0.00262 0.01328 0.00067 0.01396 -0.00784 D56 3.07973 -0.00118 -0.00821 0.00055 -0.00769 3.07205 D57 -3.06016 0.00448 0.02967 0.00049 0.03020 -3.02996 D58 0.04138 0.00068 0.00818 0.00037 0.00855 0.04993 D59 3.13122 0.00089 0.00783 0.00662 0.01445 -3.13752 D60 -0.03775 0.00022 -0.00181 0.00177 -0.00003 -0.03779 D61 0.03190 0.00036 0.02449 -0.00225 0.02225 0.05415 D62 -3.13707 -0.00032 0.01485 -0.00710 0.00777 -3.12931 D63 -3.11156 -0.00016 -0.00405 -0.00506 -0.00910 -3.12065 D64 0.06634 -0.00047 0.00219 -0.00719 -0.00499 0.06136 D65 0.05782 0.00049 0.00562 -0.00015 0.00548 0.06329 D66 -3.04747 0.00018 0.01186 -0.00228 0.00959 -3.03788 D67 -0.02783 -0.00064 -0.00300 -0.00119 -0.00418 -0.03201 D68 3.07568 -0.00032 -0.00952 0.00102 -0.00849 3.06719 D69 3.07939 -0.00362 -0.02606 0.00112 -0.02488 3.05451 D70 -0.02125 0.00001 -0.00393 0.00104 -0.00291 -0.02416 D71 0.03178 0.00015 0.00322 0.00246 0.00568 0.03746 D72 3.09916 0.00046 0.01195 0.00093 0.01289 3.11205 D73 -3.07717 0.00001 -0.00494 0.00542 0.00048 -3.07670 D74 -0.00979 0.00032 0.00379 0.00390 0.00768 -0.00211 D75 0.00467 0.00003 -0.00582 0.01802 0.01221 0.01688 D76 -3.13938 -0.00007 -0.00636 0.01217 0.00579 -3.13358 D77 -3.13117 0.00009 0.00102 0.00287 0.00390 -3.12727 D78 0.00796 -0.00001 0.00047 -0.00298 -0.00251 0.00545 D79 -3.10921 -0.00001 -0.00333 0.00052 -0.00281 -3.11202 D80 0.02809 0.00004 -0.00183 0.00086 -0.00097 0.02712 D81 0.03497 0.00009 -0.00277 0.00669 0.00392 0.03889 D82 -3.11091 0.00014 -0.00127 0.00703 0.00576 -3.10515 D83 3.13798 0.00006 0.00198 -0.00004 0.00194 3.13993 D84 0.00045 0.00004 0.00147 0.00008 0.00155 0.00201 D85 0.00066 0.00001 0.00048 -0.00037 0.00011 0.00077 D86 -3.13687 -0.00001 -0.00003 -0.00025 -0.00028 -3.13715 D87 -3.13793 -0.00007 -0.00185 -0.00035 -0.00219 -3.14012 D88 0.00301 -0.00004 -0.00167 0.00019 -0.00148 0.00153 D89 -0.00054 -0.00002 -0.00036 -0.00002 -0.00038 -0.00092 D90 3.14040 0.00002 -0.00019 0.00052 0.00034 3.14074 D91 -0.00062 0.00001 -0.00010 0.00042 0.00032 -0.00030 D92 -3.14030 -0.00001 -0.00037 0.00011 -0.00026 -3.14056 D93 3.13699 0.00002 0.00039 0.00031 0.00070 3.13769 D94 -0.00269 0.00000 0.00012 0.00000 0.00012 -0.00257 D95 0.00046 -0.00002 -0.00041 -0.00009 -0.00050 -0.00004 D96 -3.13968 -0.00003 -0.00070 -0.00014 -0.00085 -3.14052 D97 3.14014 0.00000 -0.00013 0.00022 0.00008 3.14023 D98 0.00001 -0.00001 -0.00043 0.00016 -0.00027 -0.00026 D99 -0.00034 0.00001 0.00052 -0.00029 0.00023 -0.00010 D100 -3.14095 -0.00001 0.00006 -0.00033 -0.00028 -3.14123 D101 3.13979 0.00003 0.00082 -0.00023 0.00058 3.14038 D102 -0.00082 -0.00000 0.00035 -0.00028 0.00007 -0.00075 D103 0.00038 0.00001 -0.00013 0.00034 0.00021 0.00059 D104 -3.14055 -0.00003 -0.00031 -0.00020 -0.00051 -3.14107 D105 3.14099 0.00003 0.00033 0.00038 0.00072 -3.14148 D106 0.00006 -0.00000 0.00016 -0.00016 -0.00000 0.00005 Item Value Threshold Converged? Maximum Force 0.012915 0.000002 NO RMS Force 0.002235 0.000001 NO Maximum Displacement 0.543355 0.000006 NO RMS Displacement 0.086059 0.000004 NO Predicted change in Energy=-4.041436D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.185626 5.359648 7.780699 2 9 0 0.050895 7.323914 1.072748 3 9 0 2.818229 10.181431 4.802643 4 8 0 2.569522 5.934683 5.062062 5 1 0 1.620988 5.753954 5.069776 6 7 0 4.930337 6.210057 1.630556 7 7 0 4.803569 8.241797 2.652862 8 7 0 4.640899 7.233230 3.552905 9 7 0 1.779342 7.740151 8.790646 10 7 0 0.085033 9.094655 16.085154 11 6 0 4.974970 7.566576 1.526026 12 6 0 4.705641 6.040807 2.922355 13 6 0 4.285386 7.521194 4.921533 14 6 0 2.765406 7.334220 5.162280 15 6 0 1.977773 8.095316 4.045079 16 6 0 1.302528 7.367259 3.064183 17 6 0 0.703827 8.043367 2.009903 18 6 0 0.718938 9.437663 1.924326 19 6 0 1.417603 10.134432 2.886337 20 6 0 2.044413 9.483375 3.914127 21 6 0 2.376270 7.855961 6.486503 22 6 0 2.091531 7.137951 7.631268 23 6 0 1.798003 5.513890 9.419086 24 6 0 1.626653 6.854280 9.790471 25 6 0 1.295538 7.316793 11.141139 26 6 0 1.164848 6.418182 12.210687 27 6 0 0.853500 6.871065 13.481511 28 6 0 0.666333 8.243941 13.705274 29 6 0 0.795145 9.151987 12.642118 30 6 0 1.106812 8.687442 11.376347 31 6 0 0.347179 8.714785 15.011216 32 1 0 5.150349 8.078256 0.590630 33 1 0 4.592046 5.104213 3.446688 34 1 0 1.273884 6.285233 3.079672 35 1 0 0.151885 9.920204 1.130762 36 1 0 2.325688 8.933166 6.598596 37 1 0 1.712881 4.634599 10.041873 38 1 0 1.309460 5.354626 12.057455 39 1 0 0.754963 6.171769 14.303404 40 1 0 0.650473 10.211745 12.817463 41 1 0 1.208728 9.380958 10.549832 42 1 0 4.581825 8.545666 5.134217 43 1 0 4.820080 6.841555 5.588588 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.308353 0.000000 3 F 5.702508 5.453041 0.000000 4 O 2.805179 4.918137 4.261927 0.000000 5 H 2.797034 4.572330 4.594268 0.965629 0.000000 6 N 6.788291 5.035950 5.504085 4.174268 4.794586 7 N 6.438566 5.091874 3.510743 4.014721 4.707405 8 N 5.235735 5.218001 3.684543 2.873044 3.689040 9 N 2.617605 7.920021 4.789917 4.217397 4.220773 10 N 9.344878 15.116515 11.659610 11.733144 11.612838 11 C 7.195270 4.950845 4.714363 4.577423 5.205090 12 C 5.515248 5.170500 4.923674 3.025328 3.769454 13 C 4.154047 5.725642 3.040320 2.341144 3.200646 14 C 3.330345 4.908457 2.870320 1.416728 1.953328 15 C 4.634862 3.625282 2.373214 2.460235 2.580557 16 C 5.201528 2.352504 3.638565 2.765695 2.593564 17 C 6.534537 1.349886 4.103828 4.152474 3.930066 18 C 7.285499 2.374742 3.639357 5.053803 4.927196 19 C 6.880640 3.613309 2.374066 4.868119 4.898710 20 C 5.654684 4.087886 1.369501 3.766525 3.927263 21 C 2.818310 5.916010 2.904913 2.399518 2.644995 22 C 1.787049 6.871169 4.218054 2.877004 2.949254 23 C 1.690667 8.717220 6.643669 4.444768 4.359525 24 C 2.566234 8.871429 6.112955 4.908412 4.847237 25 C 3.989390 10.145032 7.120483 6.363053 6.277725 26 C 4.667684 11.230090 8.472003 7.301351 7.186228 27 C 6.046337 12.442935 9.494285 8.643417 8.520226 28 C 6.762247 12.680927 9.361696 9.146579 9.037877 29 C 6.320496 11.736527 8.161495 8.423581 8.340804 30 C 5.016646 10.446928 6.955180 7.041832 6.974422 31 C 8.180294 14.010824 10.605287 10.566619 10.450901 32 H 8.238781 5.177442 5.253873 5.590105 6.158045 33 H 4.963845 5.584328 5.546457 2.718404 3.447284 34 H 4.877258 2.569495 4.531444 2.394042 2.088840 35 H 8.316036 2.598900 4.545365 6.097907 5.918761 36 H 3.766566 6.188648 2.241921 3.378060 3.597399 37 H 2.421175 9.509985 7.709648 5.217525 5.097367 38 H 4.365585 11.230578 8.843457 7.131602 7.006010 39 H 6.726962 13.299376 10.516602 9.420788 9.283558 40 H 7.160205 12.109392 8.302857 9.062133 8.991132 41 H 4.979293 9.766633 6.021747 6.621495 6.584537 42 H 4.785014 6.206250 2.428155 3.297242 4.069935 43 H 3.733865 6.585637 3.972390 2.482873 3.418514 6 7 8 9 10 6 N 0.000000 7 N 2.277970 0.000000 8 N 2.196835 1.361523 0.000000 9 N 7.971001 6.860758 5.989942 0.000000 10 N 15.515582 14.262484 13.463955 7.610205 0.000000 11 C 1.361273 1.324787 2.081096 7.938317 15.434207 12 C 1.322074 2.219588 1.350428 6.774056 14.280591 13 C 3.600774 2.436114 1.443071 4.615001 12.031010 14 C 4.292290 3.357825 2.473411 3.781817 11.383879 15 C 4.254617 3.153546 2.842124 4.762974 12.228841 16 C 4.068834 3.631982 3.376616 5.758366 13.191357 17 C 4.622589 4.154595 4.305544 6.872201 14.128015 18 C 5.314097 4.317994 4.784722 7.152087 14.179159 19 C 5.414519 3.886045 4.387587 6.381559 13.306602 20 C 4.925228 3.277995 3.454761 5.185511 12.333863 21 C 5.728218 4.553840 3.757969 2.383026 9.945765 22 C 6.702862 5.775652 4.810551 1.343229 8.906341 23 C 8.423619 7.890291 6.741681 2.313336 7.758390 24 C 8.826866 7.934952 6.938048 1.344519 6.857034 25 C 10.241476 9.231076 8.293354 2.436825 5.391605 26 C 11.232159 10.388354 9.365064 3.717780 4.831253 27 C 12.550007 11.607825 10.632628 4.859703 3.509110 28 C 12.966003 11.801379 10.949397 5.064204 2.593349 29 C 12.124738 10.801905 10.054116 4.218502 3.515970 30 C 10.758124 9.484925 8.706937 2.834697 4.835569 31 C 14.363880 13.145800 12.325742 6.457282 1.168916 32 H 2.149423 2.097570 3.122287 8.872331 16.333119 33 H 2.153059 3.243353 2.132225 6.589186 13.998844 34 H 3.933858 4.058200 3.529793 5.915023 13.358473 35 H 6.070305 5.174168 5.765228 8.128657 14.977312 36 H 6.235459 4.710276 4.186432 2.554773 9.748918 37 H 9.142447 8.784174 7.578448 3.348797 7.685261 38 H 11.070806 10.439873 9.324968 4.072293 5.631110 39 H 13.343024 12.506453 11.480437 5.822343 3.488080 40 H 12.628445 11.155627 10.517941 4.857816 3.499345 41 H 10.171454 8.751155 8.083905 2.472363 5.655480 42 H 4.225183 2.509707 2.055851 4.676777 11.850973 43 H 4.009609 3.252605 2.080750 4.506300 11.733500 11 12 13 14 15 11 C 0.000000 12 C 2.085724 0.000000 13 C 3.465120 2.522869 0.000000 14 C 4.261281 3.233372 1.550245 0.000000 15 C 3.950745 3.594827 2.534338 1.564536 0.000000 16 C 3.986538 3.655239 3.517228 2.557952 1.395772 17 C 4.324828 4.566983 4.645193 3.832816 2.401578 18 C 4.666200 5.331838 5.037425 4.369994 2.807873 19 C 4.593386 5.250738 4.381234 3.851970 2.411320 20 C 4.238551 4.462849 3.144357 2.587776 1.395814 21 C 5.607434 4.628596 2.491169 1.475536 2.485285 22 C 6.765495 5.496468 3.507498 2.566813 3.713522 23 C 8.752545 7.137192 5.517638 4.729679 5.964565 24 C 8.945370 7.570529 5.587504 4.790328 5.888377 25 C 10.298108 8.989180 6.903946 6.156912 7.171166 26 C 11.401659 9.947499 8.005384 7.285667 8.375607 27 C 12.665065 11.270496 9.245201 8.548654 9.581703 28 C 12.936663 11.723529 9.527540 8.844005 9.749940 29 C 11.981318 10.929099 8.628367 7.945702 8.742096 30 C 10.641796 9.561706 7.288902 6.572424 7.406529 31 C 14.303328 13.125810 10.896598 10.235004 11.103997 32 H 1.080527 3.128243 4.451426 5.209753 4.690282 33 H 3.146237 1.079369 2.847983 3.354521 4.017362 34 H 4.213514 3.444046 3.740214 2.768081 2.168841 35 H 5.381259 6.244695 6.100084 5.456276 3.893241 36 H 5.883641 5.248301 2.940514 2.193851 2.709887 37 H 9.579007 7.849940 6.416237 5.675049 6.928800 38 H 11.368364 9.770105 8.029418 7.319973 8.494481 39 H 13.528317 12.047958 10.114561 9.431507 10.508498 40 H 12.377187 11.478426 9.099306 8.447184 9.121169 41 H 9.945131 9.031246 6.678495 5.969765 6.675037 42 H 3.759285 3.343947 1.087499 2.183522 2.858343 43 H 4.129656 2.786232 1.092140 2.155492 3.468869 16 17 18 19 20 16 C 0.000000 17 C 1.388190 0.000000 18 C 2.434425 1.397001 0.000000 19 C 2.775269 2.377007 1.378073 0.000000 20 C 2.398071 2.738040 2.391293 1.368619 0.000000 21 C 3.619948 4.782482 5.105094 4.367111 3.061980 22 C 4.640407 5.860482 6.304116 5.652207 4.395494 23 C 6.638167 7.905154 8.528294 8.010675 6.791325 24 C 6.753603 7.924820 8.329109 7.646578 6.451208 25 C 8.077117 9.179189 9.475241 8.723287 7.581859 26 C 9.196643 10.339718 10.729647 10.040812 8.888304 27 C 10.438801 11.532323 11.839513 11.100697 9.988857 28 C 10.696080 11.697150 11.841388 11.008531 9.965031 29 C 9.756000 10.690247 10.721869 9.824862 8.823169 30 C 8.418626 9.397207 9.489677 8.618041 7.562891 31 C 12.060685 13.023522 13.112111 12.254545 11.252409 32 H 4.629223 4.667667 4.823291 4.840612 4.760970 33 H 4.011062 5.081460 6.008107 5.974461 5.087828 34 H 1.082516 2.135511 3.403029 3.856730 3.393839 35 H 3.402885 2.144771 1.088182 2.174852 3.394054 36 H 3.998875 4.947553 4.968396 4.006061 2.754672 37 H 7.504930 8.783532 9.484299 9.029786 7.821113 38 H 9.215731 10.418706 10.940760 10.342517 9.159723 39 H 11.315879 12.435259 12.802693 12.103355 10.980278 40 H 10.180508 11.023069 10.920821 9.961010 9.041183 41 H 7.752337 8.658779 8.639587 7.703279 6.688904 42 H 4.053082 5.005249 5.101074 4.193977 2.967555 43 H 4.361441 5.585238 6.081609 5.451793 4.181789 21 22 23 24 25 21 C 0.000000 22 C 1.380979 0.000000 23 C 3.797333 2.433110 0.000000 24 C 3.532916 2.226822 1.401403 0.000000 25 C 4.808776 3.603441 2.543304 1.465558 0.000000 26 C 6.025035 4.727355 3.001944 2.502178 1.403038 27 C 7.226271 5.985757 4.386035 3.771183 2.423100 28 C 7.428665 6.336241 5.206271 4.263690 2.798265 29 C 6.486235 5.553879 4.962803 3.755364 2.423070 30 C 5.119908 4.170876 3.792103 2.479057 1.403431 31 C 8.804858 7.745502 6.604736 5.688120 4.222708 32 H 6.519681 7.733765 9.785491 9.927317 11.258447 33 H 4.660715 5.281987 6.606365 7.218024 8.658352 34 H 3.910107 4.702414 6.407639 6.744115 8.127228 35 H 6.155725 7.332103 9.530038 9.304053 10.406409 36 H 1.084202 2.084236 4.463750 3.872788 4.930372 37 H 4.843337 3.495878 1.080862 2.235536 2.928605 38 H 6.199216 4.835599 2.687942 2.736566 2.165625 39 H 8.158988 6.872941 5.037589 4.646744 3.406350 40 H 6.972026 6.198506 5.910637 4.624736 3.406892 41 H 4.494376 3.785292 4.071860 2.671216 2.148943 42 H 2.677470 3.797170 5.941501 5.768408 6.956503 43 H 2.794187 3.421312 5.056517 5.277685 6.593866 26 27 28 29 30 26 C 0.000000 27 C 1.384570 0.000000 28 C 2.411577 1.403528 0.000000 29 C 2.792223 2.431171 1.404080 0.000000 30 C 2.418478 2.791973 2.411351 1.383877 0.000000 31 C 3.712941 2.448604 1.424443 2.450396 3.713497 32 H 12.396201 13.641665 13.861015 12.859202 11.534859 33 H 9.501573 10.853395 11.423997 10.740432 9.373681 34 H 9.132634 10.426801 10.821694 9.994391 8.639059 35 H 11.664262 12.740899 12.696175 11.554881 10.363571 36 H 6.258456 7.334448 7.330304 6.238157 4.936896 37 H 2.860989 4.191828 5.248153 5.292477 4.309719 38 H 1.084225 2.129653 3.387781 3.876378 3.407733 39 H 2.146669 1.083620 2.158590 3.412211 3.875574 40 H 3.876065 3.412085 2.158868 1.083864 2.146756 41 H 3.396824 3.875628 3.397619 2.145027 1.083733 42 H 8.141152 9.294193 9.427891 8.430609 7.145629 43 H 7.575761 8.833621 9.225014 8.443369 7.119959 31 32 33 34 35 31 C 0.000000 32 H 15.212788 0.000000 33 H 12.837190 4.160973 0.000000 34 H 12.211603 4.943404 3.541146 0.000000 35 H 13.934066 5.354359 6.947828 4.274359 0.000000 36 H 8.644904 6.693671 5.452687 4.527766 5.966312 37 H 6.573236 10.630190 7.211560 7.168651 10.477702 38 H 4.576173 12.395914 9.218644 9.025957 11.898618 39 H 2.670996 14.525642 11.564220 11.236295 13.708865 40 H 2.673093 13.202125 11.376920 10.518113 11.700965 41 H 4.592385 10.789769 8.955001 8.086473 9.493502 42 H 10.747834 4.602811 3.832944 4.502576 6.127102 43 H 10.597252 5.159272 2.767327 4.379460 7.151388 36 37 38 39 40 36 H 0.000000 37 H 5.541603 0.000000 38 H 6.605893 2.178017 0.000000 39 H 8.334061 4.630458 2.453462 0.000000 40 H 6.566233 6.319586 4.960190 4.305850 0.000000 41 H 4.130422 4.800012 4.300515 4.959244 2.478711 42 H 2.717484 6.900172 8.295924 10.215393 8.789973 43 H 3.408364 5.861492 7.508772 9.639596 9.000024 41 42 43 41 H 0.000000 42 H 6.434624 0.000000 43 H 6.641112 1.779666 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): 0.3466168 0.0568971 0.0542897 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 2809.6653181576 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 : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Lowest energy guess from the checkpoint file: "/tmp/Gau-32963.chk" B after Tr= 0.049543 -0.022471 0.012926 Rot= 0.999998 0.000356 -0.000116 -0.001906 Ang= 0.22 deg. B after Tr= 0.016715 -0.014576 0.009379 Rot= 1.000000 0.000521 -0.000137 -0.000226 Ang= 0.07 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36750000. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2296. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 2829 1237. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2296. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2480 1732. Rare condition: small coef for last iteration: 0.000D+00 EnCoef did 2 forward-backward iterations Restarting incremental Fock formation. Error on total polarization charges = 0.00866 SCF Done: E(RM06L) = -1754.61354740 A.U. after 21 cycles NFock= 21 Conv=0.47D-08 -V/T= 2.0064 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000958353 -0.000293562 -0.000574942 2 9 0.000112596 0.000302970 0.000200838 3 9 0.000615340 -0.000882412 0.000895975 4 8 0.001406388 -0.000406574 -0.000279025 5 1 -0.001277119 0.000015545 -0.000152886 6 7 -0.000566387 0.000873062 0.000419028 7 7 -0.000150174 -0.000944259 -0.000206686 8 7 0.000027960 0.000042483 0.001253490 9 7 -0.000295559 -0.000344193 0.000567386 10 7 0.000082364 0.000113181 -0.000361597 11 6 0.000437536 -0.000083378 -0.000758049 12 6 0.000613111 0.000361555 -0.000195990 13 6 -0.000506453 0.000217401 -0.000996058 14 6 -0.000386260 0.000342263 -0.000446274 15 6 0.000408685 0.000669938 0.000798301 16 6 -0.000438373 0.000212268 0.000099617 17 6 -0.000045617 0.000119630 -0.000150563 18 6 0.000289914 -0.000354739 0.000124068 19 6 -0.000316590 -0.000609289 -0.000196308 20 6 -0.000090578 -0.000566307 -0.000040564 21 6 0.000057824 -0.000051291 0.000218633 22 6 0.000831034 0.000208300 -0.000173707 23 6 0.000964193 0.000478188 0.000396540 24 6 -0.000621009 0.000238652 -0.000340470 25 6 -0.000040708 -0.000159675 -0.000117383 26 6 -0.000081272 0.000869796 0.000077719 27 6 0.000060880 0.000502172 -0.000629789 28 6 -0.000030343 0.000353263 0.000013771 29 6 0.000154481 -0.000958949 -0.000092846 30 6 -0.000042951 -0.000300573 0.000257763 31 6 -0.000180099 -0.000271210 0.000726208 32 1 0.000116809 0.000250957 -0.000558162 33 1 -0.000146765 -0.000573038 0.000256838 34 1 0.000117987 -0.000400222 -0.000260907 35 1 -0.000184154 0.000210233 -0.000293391 36 1 -0.000108002 0.000728789 -0.000189005 37 1 -0.000030264 -0.000314456 0.000420237 38 1 0.000124148 -0.000596223 -0.000154404 39 1 -0.000072560 -0.000244403 0.000485701 40 1 -0.000093075 0.000475287 0.000183192 41 1 0.000078016 0.000189973 -0.000481125 42 1 0.000057023 0.000914652 -0.000166564 43 1 0.000106374 -0.000335807 0.000421390 ------------------------------------------------------------------- Cartesian Forces: Max 0.001406388 RMS 0.000465595 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002756310 RMS 0.000452884 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= -1.34D-04 DEPred=-4.04D-04 R= 3.32D-01 Trust test= 3.32D-01 RLast= 1.53D-01 DXMaxT set to 2.20D-01 ITU= 0 -1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00256 0.00983 0.01088 0.01161 0.01215 Eigenvalues --- 0.01388 0.01467 0.01565 0.01602 0.01666 Eigenvalues --- 0.01753 0.01791 0.01800 0.01828 0.01987 Eigenvalues --- 0.02016 0.02044 0.02051 0.02122 0.02130 Eigenvalues --- 0.02140 0.02168 0.02172 0.02172 0.02181 Eigenvalues --- 0.02199 0.02209 0.02212 0.02229 0.02261 Eigenvalues --- 0.02293 0.02323 0.02440 0.02445 0.02478 Eigenvalues --- 0.02531 0.03216 0.04433 0.05498 0.06227 Eigenvalues --- 0.07151 0.07506 0.09302 0.12537 0.12996 Eigenvalues --- 0.15987 0.15991 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16004 0.16009 0.16159 Eigenvalues --- 0.16383 0.17410 0.19124 0.22003 0.22100 Eigenvalues --- 0.22201 0.22985 0.23475 0.23533 0.23657 Eigenvalues --- 0.23759 0.24096 0.24699 0.24870 0.24930 Eigenvalues --- 0.24981 0.24996 0.24998 0.25000 0.25293 Eigenvalues --- 0.26345 0.26606 0.26884 0.27746 0.34169 Eigenvalues --- 0.34216 0.34742 0.34838 0.34909 0.35039 Eigenvalues --- 0.35136 0.35160 0.35212 0.35312 0.35448 Eigenvalues --- 0.35589 0.35633 0.36250 0.36632 0.39420 Eigenvalues --- 0.39461 0.41296 0.41411 0.41737 0.42285 Eigenvalues --- 0.43473 0.44162 0.44866 0.45134 0.45371 Eigenvalues --- 0.45963 0.46669 0.46684 0.47673 0.48451 Eigenvalues --- 0.48643 0.50056 0.51199 0.51512 0.51683 Eigenvalues --- 0.53147 0.53742 0.54347 0.55029 0.56436 Eigenvalues --- 0.58495 0.62548 1.22471 RFO step: Lambda=-1.19524932D-04 EMin= 2.56499154D-03 Quartic linear search produced a step of -0.32298. Iteration 1 RMS(Cart)= 0.02787955 RMS(Int)= 0.00021810 Iteration 2 RMS(Cart)= 0.00047056 RMS(Int)= 0.00000420 Iteration 3 RMS(Cart)= 0.00000012 RMS(Int)= 0.00000420 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.37703 0.00026 0.00219 -0.00251 -0.00033 3.37671 R2 3.19490 0.00063 0.00274 -0.00257 0.00017 3.19507 R3 2.55091 -0.00036 -0.00194 0.00231 0.00037 2.55129 R4 2.58798 0.00048 -0.00314 0.00511 0.00197 2.58995 R5 1.82478 0.00125 0.00100 0.00029 0.00129 1.82606 R6 2.67723 0.00040 0.00250 -0.00324 -0.00074 2.67649 R7 2.57243 -0.00046 -0.00009 -0.00045 -0.00054 2.57189 R8 2.49836 0.00029 -0.00036 0.00039 0.00003 2.49839 R9 2.57291 0.00036 0.00111 -0.00144 -0.00034 2.57257 R10 2.50349 0.00019 -0.00025 0.00053 0.00028 2.50377 R11 2.55194 0.00000 0.00049 -0.00044 0.00005 2.55199 R12 2.72701 -0.00010 -0.00071 0.00070 -0.00000 2.72700 R13 2.53834 0.00027 -0.00118 0.00205 0.00087 2.53920 R14 2.54077 -0.00047 0.00077 -0.00162 -0.00085 2.53993 R15 2.20893 -0.00031 -0.00009 -0.00005 -0.00014 2.20879 R16 2.04190 0.00062 0.00057 0.00033 0.00091 2.04281 R17 2.03971 0.00064 0.00057 0.00047 0.00104 2.04075 R18 2.92954 0.00015 -0.00051 0.00105 0.00054 2.93008 R19 2.05507 0.00084 0.00076 0.00050 0.00127 2.05634 R20 2.06385 0.00052 0.00058 0.00038 0.00096 2.06481 R21 2.95654 -0.00170 -0.00048 -0.00303 -0.00351 2.95303 R22 2.78836 0.00047 -0.00014 0.00106 0.00092 2.78928 R23 2.63763 0.00029 -0.00031 0.00097 0.00067 2.63829 R24 2.63771 -0.00203 0.00003 -0.00266 -0.00263 2.63507 R25 2.62330 0.00016 0.00028 -0.00017 0.00012 2.62342 R26 2.04566 0.00039 0.00045 0.00020 0.00066 2.04632 R27 2.63995 -0.00019 0.00127 -0.00230 -0.00103 2.63892 R28 2.60418 -0.00007 -0.00265 0.00363 0.00098 2.60516 R29 2.05637 0.00040 0.00014 0.00067 0.00081 2.05717 R30 2.58631 -0.00000 -0.00144 0.00205 0.00061 2.58692 R31 2.60967 0.00024 0.00053 -0.00040 0.00013 2.60980 R32 2.04884 0.00071 0.00042 0.00067 0.00109 2.04994 R33 2.64827 -0.00009 -0.00167 0.00222 0.00056 2.64883 R34 2.04253 0.00050 0.00037 0.00055 0.00091 2.04344 R35 2.76950 -0.00009 0.00009 -0.00030 -0.00020 2.76930 R36 2.65136 -0.00019 -0.00011 -0.00014 -0.00025 2.65111 R37 2.65210 -0.00020 0.00022 -0.00073 -0.00050 2.65160 R38 2.61646 0.00011 -0.00032 0.00072 0.00039 2.61685 R39 2.04889 0.00062 0.00065 0.00040 0.00105 2.04994 R40 2.65228 -0.00016 0.00018 -0.00057 -0.00039 2.65189 R41 2.04775 0.00053 0.00053 0.00038 0.00092 2.04866 R42 2.65333 -0.00014 -0.00008 -0.00012 -0.00020 2.65313 R43 2.69181 0.00030 -0.00004 0.00062 0.00058 2.69239 R44 2.61515 0.00019 -0.00021 0.00068 0.00047 2.61562 R45 2.04821 0.00051 0.00056 0.00027 0.00083 2.04904 R46 2.04796 0.00049 0.00036 0.00057 0.00093 2.04889 A1 1.54897 -0.00003 -0.00085 0.00138 0.00050 1.54947 A2 1.89668 -0.00044 -0.00185 0.00045 -0.00140 1.89527 A3 1.78050 0.00073 0.00176 -0.00151 0.00025 1.78075 A4 1.77234 0.00089 0.00208 -0.00156 0.00051 1.77285 A5 1.91739 -0.00065 -0.00159 0.00118 -0.00041 1.91699 A6 2.10432 0.00042 -0.00025 0.00075 0.00051 2.10483 A7 2.25345 0.00023 0.00143 -0.00151 -0.00007 2.25337 A8 1.95288 0.00037 0.00014 0.00078 0.00090 1.95378 A9 2.02455 -0.00091 -0.00217 0.00174 -0.00043 2.02412 A10 2.14562 0.00041 0.00091 -0.00077 0.00014 2.14576 A11 2.11294 0.00051 0.00127 -0.00094 0.00033 2.11327 A12 1.92980 -0.00005 -0.00006 0.00020 0.00013 1.92993 A13 2.21883 -0.00002 0.00005 -0.00051 -0.00047 2.21836 A14 2.13451 0.00007 0.00003 0.00035 0.00037 2.13488 A15 1.94418 0.00055 0.00122 -0.00034 0.00088 1.94506 A16 1.88211 -0.00016 0.00019 -0.00093 -0.00074 1.88137 A17 1.91185 -0.00016 0.00002 -0.00039 -0.00037 1.91148 A18 1.92892 -0.00019 -0.00018 -0.00052 -0.00070 1.92822 A19 1.88611 -0.00024 -0.00123 0.00105 -0.00017 1.88594 A20 1.91063 0.00020 -0.00004 0.00115 0.00112 1.91175 A21 1.81700 0.00009 -0.00010 0.00262 0.00253 1.81953 A22 1.93954 0.00033 0.00013 0.00162 0.00175 1.94129 A23 1.95662 0.00046 0.00035 0.00295 0.00330 1.95992 A24 1.90079 -0.00031 -0.00077 -0.00209 -0.00288 1.89791 A25 1.93403 0.00008 0.00209 -0.00365 -0.00158 1.93246 A26 1.91354 -0.00063 -0.00160 -0.00145 -0.00306 1.91048 A27 2.08475 0.00214 0.00139 0.00256 0.00396 2.08871 A28 2.12554 -0.00276 -0.00338 -0.00123 -0.00460 2.12093 A29 2.06676 0.00061 0.00182 -0.00147 0.00035 2.06711 A30 2.08096 -0.00054 0.00073 -0.00213 -0.00138 2.07957 A31 2.12248 0.00043 -0.00045 0.00183 0.00138 2.12387 A32 2.07862 0.00010 -0.00050 0.00036 -0.00014 2.07848 A33 2.06722 0.00017 0.00070 -0.00059 0.00011 2.06733 A34 2.08822 -0.00017 0.00035 -0.00115 -0.00080 2.08742 A35 2.12699 0.00000 -0.00103 0.00169 0.00067 2.12766 A36 2.05709 -0.00010 -0.00296 0.00402 0.00106 2.05815 A37 2.07329 0.00009 0.00174 -0.00226 -0.00052 2.07277 A38 2.15205 0.00001 0.00117 -0.00171 -0.00054 2.15150 A39 2.11287 -0.00002 0.00685 -0.00956 -0.00272 2.11014 A40 2.06348 -0.00173 0.00123 -0.00542 -0.00419 2.05929 A41 2.09847 0.00167 0.00414 -0.00213 0.00201 2.10048 A42 2.11958 0.00005 -0.00547 0.00754 0.00206 2.12164 A43 2.23252 0.00094 0.00075 0.00121 0.00196 2.23447 A44 2.04474 -0.00071 0.00027 -0.00236 -0.00208 2.04266 A45 2.00562 -0.00023 -0.00099 0.00116 0.00017 2.00579 A46 1.96730 -0.00030 0.00011 -0.00105 -0.00096 1.96634 A47 2.18443 0.00067 -0.00011 0.00186 0.00175 2.18618 A48 2.12977 -0.00035 0.00006 -0.00050 -0.00044 2.12933 A49 1.95207 -0.00007 -0.00007 -0.00012 -0.00022 1.95186 A50 2.09696 0.00019 0.00026 0.00040 0.00066 2.09761 A51 2.23415 -0.00012 -0.00022 -0.00027 -0.00049 2.23366 A52 2.00340 0.00004 0.00063 -0.00092 -0.00030 2.00310 A53 2.09793 -0.00023 -0.00117 0.00112 -0.00004 2.09789 A54 2.18182 0.00019 0.00055 -0.00018 0.00037 2.18219 A55 2.11937 0.00031 0.00035 0.00049 0.00084 2.12021 A56 2.08639 -0.00016 0.00009 -0.00064 -0.00055 2.08585 A57 2.07742 -0.00014 -0.00044 0.00014 -0.00030 2.07713 A58 2.10730 0.00010 0.00027 -0.00008 0.00019 2.10749 A59 2.10378 -0.00012 -0.00045 0.00013 -0.00032 2.10346 A60 2.07210 0.00003 0.00018 -0.00005 0.00013 2.07223 A61 2.09009 0.00016 0.00033 0.00000 0.00033 2.09043 A62 2.10079 0.00005 0.00014 0.00022 0.00035 2.10114 A63 2.09231 -0.00021 -0.00047 -0.00022 -0.00069 2.09162 A64 2.09398 -0.00033 -0.00070 -0.00004 -0.00074 2.09324 A65 2.09367 0.00004 0.00019 -0.00006 0.00013 2.09380 A66 2.09553 0.00029 0.00051 0.00010 0.00061 2.09614 A67 2.08994 0.00023 0.00051 0.00007 0.00058 2.09052 A68 2.09162 -0.00023 -0.00052 -0.00018 -0.00070 2.09091 A69 2.10163 -0.00001 0.00001 0.00011 0.00013 2.10175 A70 2.10763 -0.00002 0.00003 -0.00010 -0.00007 2.10756 A71 2.07661 -0.00016 -0.00071 0.00024 -0.00047 2.07614 A72 2.09894 0.00018 0.00068 -0.00014 0.00054 2.09948 A73 3.13570 0.00050 0.00251 0.01241 0.01492 3.15062 A74 3.14114 0.00004 0.00029 0.00081 0.00111 3.14224 D1 -0.00179 -0.00054 -0.00655 -0.00937 -0.01592 -0.01771 D2 3.07823 -0.00029 -0.00544 -0.00372 -0.00916 3.06907 D3 -0.00807 0.00058 0.00693 0.00975 0.01668 0.00861 D4 3.13585 0.00014 0.00196 0.00218 0.00415 3.14001 D5 -2.99471 0.00029 0.00113 0.00443 0.00555 -2.98915 D6 -0.95121 0.00014 0.00022 0.00422 0.00444 -0.94677 D7 1.19697 -0.00011 -0.00150 0.00566 0.00416 1.20113 D8 0.00695 -0.00023 -0.00169 -0.00260 -0.00430 0.00265 D9 3.13615 -0.00006 -0.00093 0.00028 -0.00065 3.13550 D10 -0.01545 0.00022 0.00134 0.00283 0.00416 -0.01129 D11 3.13553 -0.00002 0.00001 -0.00117 -0.00116 3.13437 D12 -0.01368 0.00002 -0.00035 0.00062 0.00027 -0.01342 D13 -3.03137 0.00001 0.00255 -0.00251 0.00005 -3.03132 D14 0.00412 0.00014 0.00130 0.00126 0.00256 0.00668 D15 -3.12533 -0.00003 0.00055 -0.00156 -0.00101 -3.12634 D16 0.01945 -0.00017 -0.00070 -0.00229 -0.00299 0.01646 D17 -3.13100 0.00006 0.00055 0.00147 0.00203 -3.12897 D18 3.02346 -0.00016 -0.00411 0.00141 -0.00270 3.02076 D19 -0.12698 0.00007 -0.00286 0.00518 0.00232 -0.12466 D20 1.72564 -0.00002 -0.00288 0.00218 -0.00071 1.72493 D21 -0.39380 -0.00002 -0.00354 0.00364 0.00010 -0.39369 D22 -2.47183 -0.00008 -0.00363 0.00302 -0.00060 -2.47243 D23 -1.26558 0.00004 0.00092 -0.00188 -0.00096 -1.26654 D24 2.89817 0.00004 0.00026 -0.00041 -0.00015 2.89802 D25 0.82014 -0.00002 0.00018 -0.00103 -0.00085 0.81928 D26 0.01155 0.00035 0.00423 0.00626 0.01049 0.02204 D27 -3.07067 0.00006 0.00318 0.00071 0.00389 -3.06678 D28 -0.01820 0.00010 0.00115 0.00132 0.00247 -0.01573 D29 3.13180 -0.00004 -0.00060 -0.00122 -0.00183 3.12997 D30 1.20968 -0.00029 -0.01018 -0.02520 -0.03538 1.17430 D31 -0.86055 -0.00058 -0.00991 -0.02747 -0.03738 -0.89792 D32 -2.96679 0.00035 -0.00873 -0.02204 -0.03077 -2.99757 D33 -2.98156 -0.00026 -0.00926 -0.02694 -0.03620 -3.01775 D34 1.23140 -0.00054 -0.00899 -0.02921 -0.03819 1.19321 D35 -0.87484 0.00038 -0.00781 -0.02378 -0.03159 -0.90643 D36 -0.89126 -0.00027 -0.01016 -0.02519 -0.03535 -0.92661 D37 -2.96148 -0.00056 -0.00989 -0.02746 -0.03735 -2.99883 D38 1.21546 0.00037 -0.00871 -0.02203 -0.03075 1.18471 D39 -0.08848 0.00006 0.01216 -0.00470 0.00746 -0.08102 D40 -3.10940 0.00008 0.01353 -0.00321 0.01032 -3.09908 D41 1.90317 0.00017 0.01167 -0.00186 0.00980 1.91298 D42 -1.11774 0.00019 0.01304 -0.00037 0.01266 -1.10508 D43 -2.26122 -0.00031 0.01276 -0.00856 0.00420 -2.25702 D44 1.00105 -0.00029 0.01413 -0.00707 0.00706 1.00811 D45 0.21097 0.00002 0.00193 -0.00226 -0.00033 0.21065 D46 -2.95858 0.00009 0.00357 -0.00185 0.00171 -2.95687 D47 -1.81077 -0.00042 0.00050 -0.00502 -0.00452 -1.81529 D48 1.30286 -0.00035 0.00214 -0.00462 -0.00248 1.30038 D49 2.37375 0.00031 0.00118 0.00084 0.00202 2.37577 D50 -0.79580 0.00038 0.00281 0.00125 0.00406 -0.79175 D51 -3.04387 0.00027 0.00172 0.00173 0.00346 -3.04042 D52 0.04635 0.00008 -0.00260 0.00305 0.00045 0.04679 D53 -0.01889 0.00001 0.00003 0.00030 0.00033 -0.01856 D54 3.07133 -0.00018 -0.00429 0.00162 -0.00268 3.06865 D55 -0.00784 0.00006 0.00086 -0.00175 -0.00089 -0.00873 D56 3.07205 0.00005 -0.00084 -0.00207 -0.00290 3.06915 D57 -3.02996 -0.00002 0.00224 -0.00055 0.00169 -3.02827 D58 0.04993 -0.00003 0.00054 -0.00086 -0.00032 0.04961 D59 -3.13752 -0.00003 -0.00150 0.00222 0.00072 -3.13679 D60 -0.03779 0.00002 -0.00072 0.00091 0.00019 -0.03759 D61 0.05415 0.00015 0.00271 0.00089 0.00360 0.05775 D62 -3.12931 0.00020 0.00349 -0.00042 0.00308 -3.12623 D63 -3.12065 0.00002 0.00130 -0.00245 -0.00115 -3.12181 D64 0.06136 0.00002 0.00250 -0.00359 -0.00110 0.06026 D65 0.06329 -0.00005 0.00050 -0.00114 -0.00064 0.06265 D66 -3.03788 -0.00004 0.00170 -0.00228 -0.00059 -3.03847 D67 -0.03201 0.00001 0.00014 0.00050 0.00064 -0.03138 D68 3.06719 0.00001 -0.00111 0.00169 0.00058 3.06778 D69 3.05451 -0.00010 -0.00250 0.00006 -0.00243 3.05208 D70 -0.02416 0.00003 -0.00065 0.00048 -0.00016 -0.02432 D71 0.03746 -0.00016 -0.00053 -0.00246 -0.00300 0.03446 D72 3.11205 0.00013 0.00067 0.00369 0.00436 3.11641 D73 -3.07670 -0.00022 -0.00215 -0.00281 -0.00497 -3.08167 D74 -0.00211 0.00007 -0.00095 0.00334 0.00238 0.00028 D75 0.01688 -0.00053 -0.00629 -0.00868 -0.01496 0.00192 D76 -3.13358 -0.00039 -0.00444 -0.00599 -0.01043 3.13917 D77 -3.12727 -0.00004 -0.00085 -0.00037 -0.00122 -3.12849 D78 0.00545 0.00010 0.00100 0.00231 0.00332 0.00877 D79 -3.11202 0.00011 -0.00044 0.00503 0.00459 -3.10743 D80 0.02712 0.00010 -0.00043 0.00490 0.00448 0.03160 D81 0.03889 -0.00004 -0.00239 0.00222 -0.00017 0.03872 D82 -3.10515 -0.00005 -0.00237 0.00209 -0.00029 -3.10543 D83 3.13993 0.00001 0.00017 0.00014 0.00032 3.14024 D84 0.00201 0.00001 0.00009 0.00028 0.00037 0.00237 D85 0.00077 0.00002 0.00016 0.00028 0.00043 0.00120 D86 -3.13715 0.00002 0.00008 0.00041 0.00049 -3.13666 D87 -3.14012 -0.00000 -0.00004 -0.00012 -0.00016 -3.14028 D88 0.00153 0.00000 -0.00020 0.00022 0.00002 0.00156 D89 -0.00092 -0.00001 -0.00002 -0.00025 -0.00027 -0.00119 D90 3.14074 -0.00001 -0.00018 0.00009 -0.00009 3.14065 D91 -0.00030 -0.00001 -0.00014 -0.00004 -0.00018 -0.00048 D92 -3.14056 -0.00001 -0.00007 -0.00006 -0.00013 -3.14069 D93 3.13769 -0.00001 -0.00007 -0.00017 -0.00024 3.13745 D94 -0.00257 -0.00001 0.00001 -0.00019 -0.00018 -0.00275 D95 -0.00004 -0.00001 -0.00000 -0.00023 -0.00023 -0.00027 D96 -3.14052 -0.00000 -0.00001 -0.00018 -0.00019 -3.14072 D97 3.14023 -0.00001 -0.00008 -0.00020 -0.00028 3.13994 D98 -0.00026 -0.00001 -0.00009 -0.00016 -0.00025 -0.00050 D99 -0.00010 0.00002 0.00014 0.00025 0.00039 0.00028 D100 -3.14123 0.00000 0.00011 -0.00010 0.00002 -3.14121 D101 3.14038 0.00001 0.00014 0.00021 0.00035 3.14073 D102 -0.00075 0.00000 0.00012 -0.00014 -0.00002 -0.00077 D103 0.00059 -0.00001 -0.00012 -0.00001 -0.00013 0.00046 D104 -3.14107 -0.00001 0.00004 -0.00036 -0.00032 -3.14139 D105 -3.14148 0.00001 -0.00010 0.00034 0.00024 -3.14123 D106 0.00005 0.00000 0.00007 -0.00001 0.00005 0.00011 Item Value Threshold Converged? Maximum Force 0.002756 0.000002 NO RMS Force 0.000453 0.000001 NO Maximum Displacement 0.157684 0.000006 NO RMS Displacement 0.027889 0.000004 NO Predicted change in Energy=-9.553012D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.188789 5.358430 7.775026 2 9 0 0.030520 7.364324 1.075378 3 9 0 2.825658 10.178609 4.816677 4 8 0 2.575256 5.942597 5.046813 5 1 0 1.626918 5.757127 5.050392 6 7 0 4.953375 6.153270 1.661590 7 7 0 4.794976 8.209964 2.627065 8 7 0 4.644687 7.224822 3.554516 9 7 0 1.772828 7.736021 8.786324 10 7 0 0.075248 9.103094 16.074881 11 6 0 4.980658 7.506569 1.519718 12 6 0 4.730270 6.016513 2.957524 13 6 0 4.280049 7.544886 4.913576 14 6 0 2.762024 7.342324 5.155884 15 6 0 1.970098 8.106947 4.046755 16 6 0 1.288630 7.387343 3.063426 17 6 0 0.690617 8.073816 2.015386 18 6 0 0.712540 9.467978 1.938402 19 6 0 1.416702 10.156805 2.902863 20 6 0 2.042497 9.494085 3.924225 21 6 0 2.371621 7.857642 6.482788 22 6 0 2.091411 7.136482 7.626774 23 6 0 1.820095 5.511455 9.417982 24 6 0 1.630622 6.850304 9.787230 25 6 0 1.297179 7.311334 11.137716 26 6 0 1.182259 6.414546 12.210430 27 6 0 0.867997 6.866935 13.480940 28 6 0 0.662071 8.237428 13.701517 29 6 0 0.775553 9.143492 12.635066 30 6 0 1.090125 8.679648 11.369485 31 6 0 0.339604 8.707506 15.007258 32 1 0 5.150539 7.994813 0.570332 33 1 0 4.627521 5.092490 3.506935 34 1 0 1.256589 6.304973 3.070086 35 1 0 0.145746 9.957937 1.148621 36 1 0 2.314323 8.934971 6.596034 37 1 0 1.746694 4.632040 10.042921 38 1 0 1.341743 5.352173 12.059826 39 1 0 0.781501 6.168809 14.305816 40 1 0 0.616340 10.202008 12.808015 41 1 0 1.180040 9.372012 10.539973 42 1 0 4.560225 8.580054 5.098073 43 1 0 4.822861 6.891423 5.600762 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.318948 0.000000 3 F 5.691357 5.452551 0.000000 4 O 2.816691 4.926387 4.249642 0.000000 5 H 2.810389 4.575183 4.587058 0.966312 0.000000 6 N 6.756390 5.103410 5.539414 4.142411 4.765105 7 N 6.436222 5.081621 3.542341 3.990400 4.682469 8 N 5.227576 5.239859 3.691447 2.855450 3.674059 9 N 2.616999 7.914068 4.778366 4.224240 4.230189 10 N 9.347575 15.100013 11.639099 11.741255 11.625082 11 C 7.178991 4.972076 4.759598 4.546687 5.174339 12 C 5.486394 5.238961 4.940348 3.002445 3.752089 13 C 4.164354 5.729124 3.010173 2.343373 3.202172 14 C 3.335316 4.910410 2.857205 1.416338 1.952548 15 C 4.637044 3.625263 2.369925 2.459826 2.578123 16 C 5.208258 2.352807 3.636965 2.770654 2.592312 17 C 6.541505 1.350082 4.103143 4.157344 3.931281 18 C 7.289298 2.373884 3.640704 5.055713 4.928588 19 C 6.881750 3.613745 2.376618 4.868092 4.900331 20 C 5.652761 4.086546 1.370542 3.762592 3.925024 21 C 2.819461 5.913053 2.892916 2.402267 2.649246 22 C 1.786876 6.871678 4.205983 2.883689 2.959073 23 C 1.690756 8.731251 6.630648 4.456823 4.378757 24 C 2.566360 8.872480 6.100173 4.918111 4.861346 25 C 3.989547 10.141887 7.107253 6.372285 6.291248 26 C 4.669185 11.234676 8.457926 7.313042 7.203892 27 C 6.047936 12.443742 9.479929 8.654688 8.537082 28 C 6.763342 12.672038 9.348244 9.155895 9.051231 29 C 6.320120 11.719509 8.148718 8.430080 8.349825 30 C 5.015744 10.431753 6.942496 7.047925 6.982852 31 C 8.181746 13.999891 10.592098 10.576073 10.464277 32 H 8.223751 5.183357 5.310884 5.557208 6.123242 33 H 4.922879 5.675043 5.552544 2.702905 3.439131 34 H 4.888905 2.569889 4.529637 2.403674 2.087796 35 H 8.320981 2.597204 4.548105 6.100932 5.921528 36 H 3.767947 6.177405 2.230293 3.379715 3.600032 37 H 2.422073 9.530343 7.696896 5.231172 5.119131 38 H 4.367727 11.243938 8.829478 7.145104 7.026911 39 H 6.729665 13.305551 10.502420 9.433868 9.303068 40 H 7.159875 12.085131 8.291146 9.067314 8.997719 41 H 4.977081 9.743241 6.009556 6.624373 6.588064 42 H 4.813382 6.178860 2.375560 3.301350 4.071300 43 H 3.743771 6.608272 3.925455 2.501770 3.435635 6 7 8 9 10 6 N 0.000000 7 N 2.277547 0.000000 8 N 2.196970 1.361344 0.000000 9 N 7.961332 6.877098 5.990052 0.000000 10 N 15.499695 14.279960 13.459837 7.607478 0.000000 11 C 1.360988 1.324938 2.081504 7.946470 15.442303 12 C 1.322091 2.219148 1.350456 6.758556 14.256972 13 C 3.600747 2.436312 1.443069 4.617452 12.028428 14 C 4.292547 3.358663 2.474391 3.783332 11.381721 15 C 4.290199 3.163237 2.858999 4.758153 12.217143 16 C 4.113202 3.627889 3.395689 5.753920 13.180063 17 C 4.688792 4.151921 4.327169 6.865194 14.110545 18 C 5.389674 4.327023 4.806803 7.142683 14.155540 19 C 5.484259 3.908834 4.409203 6.371980 13.282013 20 C 4.975315 3.302685 3.472410 5.177212 12.315088 21 C 5.728375 4.567645 3.760594 2.383196 9.941465 22 C 6.688868 5.784351 4.807318 1.343689 8.905223 23 C 8.389934 7.889767 6.730095 2.312990 7.762646 24 C 8.806393 7.945425 6.933367 1.344072 6.857755 25 C 10.222810 9.245177 8.289645 2.436318 5.392505 26 C 11.205695 10.397891 9.357874 3.717468 4.836088 27 C 12.525839 11.620305 10.626634 4.859366 3.515308 28 C 12.950631 11.820539 10.947522 5.064021 2.593568 29 C 12.116633 10.825310 10.055242 4.217624 3.510610 30 C 10.749442 9.506653 8.707766 2.833591 4.832187 31 C 14.349838 13.166893 12.324666 6.457393 1.168843 32 H 2.149651 2.098300 3.123160 8.886981 16.351694 33 H 2.153308 3.243587 2.132932 6.558161 13.955694 34 H 3.958926 4.042949 3.544010 5.915216 13.354765 35 H 6.152391 5.182330 5.787808 8.119040 14.950885 36 H 6.249095 4.736242 4.195955 2.555009 9.741163 37 H 9.101848 8.780004 7.564408 3.348793 7.692113 38 H 11.036709 10.443600 9.314320 4.072392 5.638624 39 H 13.314699 12.516690 11.473004 5.822686 3.498344 40 H 12.627150 11.183961 10.522284 4.857216 3.488955 41 H 10.169760 8.776800 8.087695 2.470455 5.650495 42 H 4.225312 2.509573 2.055811 4.699486 11.869242 43 H 4.009860 3.253030 2.080870 4.490418 11.710614 11 12 13 14 15 11 C 0.000000 12 C 2.085724 0.000000 13 C 3.465631 2.522848 0.000000 14 C 4.262748 3.234896 1.550531 0.000000 15 C 3.976159 3.629722 2.530448 1.562678 0.000000 16 C 4.003539 3.706113 3.520862 2.559551 1.396125 17 C 4.355676 4.630218 4.643630 3.832562 2.400964 18 C 4.715851 5.393827 5.027630 4.367033 2.806956 19 C 4.651734 5.303275 4.366216 3.848025 2.411773 20 C 4.285401 4.500237 3.128071 2.581623 1.394419 21 C 5.618041 4.623901 2.490449 1.476022 2.481458 22 C 6.766154 5.479032 3.509753 2.568538 3.711207 23 C 8.737975 7.103641 5.520497 4.733370 5.967342 24 C 8.944561 7.546383 5.590564 4.792861 5.886209 25 C 10.301069 8.965389 6.905938 6.158656 7.167116 26 C 11.397880 9.917816 8.007374 7.288556 8.374396 27 C 12.664673 11.242003 9.246698 8.551016 9.578940 28 C 12.945292 11.701114 9.528761 8.845273 9.743839 29 C 11.996391 10.912039 8.628931 7.945341 8.732723 30 C 10.655059 9.544843 7.289860 6.572102 7.397616 31 C 14.314167 13.104025 10.897761 10.236279 11.097379 32 H 1.081007 3.128735 4.452411 5.211337 4.713098 33 H 3.146667 1.079921 2.848442 3.355721 4.054659 34 H 4.209057 3.487454 3.751953 2.773623 2.170274 35 H 5.433534 6.310690 6.090170 5.453852 3.892763 36 H 5.909201 5.252899 2.937189 2.193398 2.702395 37 H 9.558578 7.811615 6.419714 5.679759 6.933894 38 H 11.356804 9.735264 8.031844 7.324091 8.496642 39 H 13.524305 12.016642 10.116698 9.435087 10.507972 40 H 12.399125 11.466252 9.099737 8.446115 9.109424 41 H 9.964415 9.019812 6.678681 5.967471 6.662316 42 H 3.759490 3.344040 1.088169 2.183769 2.835112 43 H 4.130160 2.785811 1.092649 2.155986 3.468529 16 17 18 19 20 16 C 0.000000 17 C 1.388255 0.000000 18 C 2.434461 1.396458 0.000000 19 C 2.777068 2.377742 1.378590 0.000000 20 C 2.397427 2.736496 2.390179 1.368940 0.000000 21 C 3.617470 4.778094 5.098742 4.360491 3.054916 22 C 4.640208 5.859052 6.300375 5.647381 4.389710 23 C 6.646939 7.914533 8.533749 8.011790 6.789122 24 C 6.753882 7.923519 8.324613 7.640237 6.444691 25 C 8.074653 9.174214 9.466799 8.713426 7.573266 26 C 9.199203 10.340880 10.726539 10.034454 8.881709 27 C 10.438982 11.530262 11.832994 11.091439 9.980589 28 C 10.690379 11.687311 11.827411 10.993834 9.953904 29 C 9.744928 10.673754 10.701770 9.805797 8.809474 30 C 8.408335 9.382207 9.471503 8.600717 7.549982 31 C 12.053987 13.012052 13.096274 12.238340 11.240648 32 H 4.636689 4.688852 4.872131 4.904737 4.812103 33 H 4.075690 5.158705 6.077192 6.026736 5.121573 34 H 1.082865 2.135772 3.403131 3.858784 3.393765 35 H 3.403030 2.144313 1.088609 2.175372 3.393641 36 H 3.990805 4.935620 4.954123 3.992257 2.743185 37 H 7.517637 8.797865 9.494155 9.033955 7.820832 38 H 9.223880 10.426988 10.944358 10.341183 9.156118 39 H 11.319600 12.437523 12.800085 12.096897 10.973833 40 H 10.165202 11.000706 10.894793 9.937537 9.025342 41 H 7.736243 8.636748 8.614800 7.680973 6.672844 42 H 4.033075 4.973239 5.057332 4.145700 2.924436 43 H 4.378904 5.597179 6.078342 5.435374 4.161135 21 22 23 24 25 21 C 0.000000 22 C 1.381048 0.000000 23 C 3.797913 2.433671 0.000000 24 C 3.533150 2.227509 1.401700 0.000000 25 C 4.808455 3.603900 2.543716 1.465451 0.000000 26 C 6.025196 4.728388 3.003360 2.502561 1.402908 27 C 7.226099 5.986707 4.387647 3.771653 2.423300 28 C 7.428112 6.337003 5.207746 4.264252 2.798944 29 C 6.484703 5.553609 4.963103 3.755000 2.423005 30 C 5.118373 4.170351 3.791922 2.478340 1.403165 31 C 8.804428 7.746515 6.606558 5.688991 4.223695 32 H 6.534396 7.738757 9.774448 9.932317 11.268768 33 H 4.646595 5.251935 6.557259 7.177285 8.616453 34 H 3.911600 4.706563 6.422071 6.749616 8.130256 35 H 6.149723 7.328894 9.537137 9.299882 10.397708 36 H 1.084779 2.084869 4.464092 3.872598 4.929265 37 H 4.844542 3.496973 1.081344 2.235966 2.929037 38 H 6.200111 4.837118 2.689523 2.737250 2.165776 39 H 8.159682 6.874726 5.040011 4.647909 3.407072 40 H 6.970334 6.198269 5.911230 4.624697 3.407262 41 H 4.491540 3.783506 4.070925 2.669954 2.148816 42 H 2.688736 3.817495 5.965419 5.793341 6.981003 43 H 2.778511 3.409632 5.048969 5.264845 6.577585 26 27 28 29 30 26 C 0.000000 27 C 1.384779 0.000000 28 C 2.411812 1.403321 0.000000 29 C 2.791572 2.430382 1.403975 0.000000 30 C 2.417926 2.791685 2.411879 1.384125 0.000000 31 C 3.713486 2.448785 1.424752 2.451005 3.714491 32 H 12.399047 13.649031 13.879237 12.884789 11.557581 33 H 9.453490 10.805713 11.381780 10.703787 9.338125 34 H 9.141303 10.433249 10.821976 9.988866 8.634050 35 H 11.661629 12.734285 12.680770 11.532493 10.343691 36 H 6.257440 7.332841 7.328328 6.235480 4.934540 37 H 2.862518 4.193667 5.249815 5.292970 4.309755 38 H 1.084782 2.130376 3.388480 3.876283 3.407634 39 H 2.147472 1.084105 2.158385 3.411771 3.875771 40 H 3.875854 3.411578 2.158706 1.084304 2.147421 41 H 3.396622 3.875831 3.398667 2.145984 1.084225 42 H 8.166131 9.318786 9.451574 8.452661 7.168133 43 H 7.561026 8.816958 9.205766 8.422230 7.099946 31 32 33 34 35 31 C 0.000000 32 H 15.234102 0.000000 33 H 12.794999 4.161811 0.000000 34 H 12.211024 4.926173 3.608896 0.000000 35 H 13.916285 5.407054 7.022858 4.274360 0.000000 36 H 8.642913 6.725853 5.445923 4.524158 5.951764 37 H 6.575254 10.612461 7.157533 7.187442 10.489842 38 H 4.577106 12.389469 9.166009 9.040493 11.903691 39 H 2.670633 14.528809 11.513738 11.246594 13.706694 40 H 2.673348 13.235994 11.344903 10.508285 11.671439 41 H 4.593968 10.819208 8.925416 8.075382 9.466285 42 H 10.771343 4.603414 3.833974 4.494746 6.081477 43 H 10.577330 5.160433 2.767386 4.412090 7.148459 36 37 38 39 40 36 H 0.000000 37 H 5.542422 0.000000 38 H 6.605708 2.179561 0.000000 39 H 8.333183 4.633091 2.454635 0.000000 40 H 6.563325 6.320442 4.960533 4.305506 0.000000 41 H 4.127015 4.799530 4.300605 4.959931 2.480054 42 H 2.722853 6.924903 8.321289 10.240868 8.810684 43 H 3.385176 5.856653 7.497132 9.624590 8.977710 41 42 43 41 H 0.000000 42 H 6.455007 0.000000 43 H 6.619612 1.781333 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): 0.3437799 0.0570352 0.0542793 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 2808.7446865925 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 : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ 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-32963.chk" B after Tr= -0.043428 0.021923 -0.011891 Rot= 0.999999 -0.000396 0.000078 0.001561 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= 37002432. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 2486. Iteration 1 A*A^-1 deviation from orthogonality is 2.24D-15 for 2301 2123. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 2486. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 2582 1221. Error on total polarization charges = 0.00867 SCF Done: E(RM06L) = -1754.61362346 A.U. after 20 cycles NFock= 20 Conv=0.43D-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 0.000409561 -0.000263964 -0.000530427 2 9 0.000250666 0.000297836 0.000281754 3 9 0.000062006 -0.000047392 0.000387355 4 8 0.000503079 -0.000230996 0.000378801 5 1 -0.000565612 -0.000004679 -0.000010173 6 7 0.000054159 0.000583241 0.000521208 7 7 0.000017316 -0.000565436 -0.000349743 8 7 -0.000303278 -0.000056197 0.001122565 9 7 0.000132056 -0.000040438 0.000210936 10 7 0.000033914 -0.000412347 -0.000033318 11 6 0.000010516 0.000296004 -0.000838888 12 6 0.000031870 -0.000070502 -0.000230595 13 6 0.000086167 -0.000252349 -0.000352857 14 6 0.000201548 0.000580872 -0.000483855 15 6 0.000078930 -0.000346348 0.000008472 16 6 -0.000177054 0.000152208 0.000232922 17 6 -0.000225893 -0.000333688 -0.000146225 18 6 0.000212257 0.000398128 0.000131806 19 6 -0.000144190 -0.000855691 -0.000048975 20 6 -0.000016431 0.000365133 -0.000292976 21 6 -0.000180550 -0.000012889 0.000220959 22 6 -0.000334488 0.000259979 -0.000057247 23 6 -0.000361904 0.000261292 0.000256225 24 6 0.000226658 -0.000048895 -0.000313239 25 6 0.000035304 -0.000191068 -0.000025852 26 6 -0.000074797 0.000356675 0.000166102 27 6 0.000085446 0.000098596 -0.000537025 28 6 -0.000029730 -0.000304189 0.000286190 29 6 0.000055575 -0.000374797 -0.000135524 30 6 -0.000109255 0.000117161 0.000294231 31 6 -0.000055384 0.000857961 -0.000062545 32 1 0.000076873 0.000107431 -0.000239019 33 1 -0.000064620 -0.000176353 0.000101107 34 1 0.000102325 -0.000192601 -0.000148289 35 1 -0.000039378 0.000091488 -0.000084213 36 1 -0.000039499 0.000214222 -0.000033738 37 1 -0.000045323 -0.000090737 0.000147153 38 1 0.000060205 -0.000246148 -0.000079111 39 1 -0.000024455 -0.000105819 0.000174039 40 1 -0.000041659 0.000211300 0.000078125 41 1 0.000038999 0.000040745 -0.000156880 42 1 -0.000051917 0.000138925 0.000066829 43 1 0.000119987 -0.000205672 0.000123936 ------------------------------------------------------------------- Cartesian Forces: Max 0.001122565 RMS 0.000286024 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000835181 RMS 0.000189335 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= -7.61D-05 DEPred=-9.55D-05 R= 7.96D-01 TightC=F SS= 1.41D+00 RLast= 1.15D-01 DXNew= 3.6929D-01 3.4623D-01 Trust test= 7.96D-01 RLast= 1.15D-01 DXMaxT set to 3.46D-01 ITU= 1 0 -1 1 0 Eigenvalues --- 0.00307 0.00952 0.01090 0.01164 0.01203 Eigenvalues --- 0.01379 0.01453 0.01552 0.01571 0.01676 Eigenvalues --- 0.01753 0.01800 0.01828 0.01865 0.02007 Eigenvalues --- 0.02044 0.02050 0.02122 0.02129 0.02136 Eigenvalues --- 0.02162 0.02172 0.02172 0.02180 0.02199 Eigenvalues --- 0.02209 0.02212 0.02224 0.02256 0.02272 Eigenvalues --- 0.02319 0.02336 0.02443 0.02450 0.02490 Eigenvalues --- 0.02587 0.03671 0.04400 0.05491 0.06496 Eigenvalues --- 0.07092 0.07567 0.09312 0.12565 0.13299 Eigenvalues --- 0.15985 0.15991 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16001 0.16004 0.16008 0.16116 Eigenvalues --- 0.16350 0.17202 0.19026 0.22003 0.22121 Eigenvalues --- 0.22549 0.22976 0.23479 0.23545 0.23659 Eigenvalues --- 0.23754 0.24043 0.24817 0.24887 0.24936 Eigenvalues --- 0.24983 0.24998 0.24999 0.25036 0.25612 Eigenvalues --- 0.26374 0.26585 0.27691 0.27902 0.34074 Eigenvalues --- 0.34232 0.34701 0.34793 0.34837 0.35038 Eigenvalues --- 0.35138 0.35160 0.35188 0.35299 0.35416 Eigenvalues --- 0.35588 0.35632 0.35943 0.36262 0.37825 Eigenvalues --- 0.39511 0.41280 0.41411 0.41684 0.42283 Eigenvalues --- 0.43506 0.44145 0.44643 0.45149 0.45306 Eigenvalues --- 0.45959 0.46438 0.46669 0.46715 0.48433 Eigenvalues --- 0.48894 0.49016 0.50771 0.51226 0.51663 Eigenvalues --- 0.53194 0.53447 0.53747 0.54962 0.56322 Eigenvalues --- 0.58469 0.62427 1.22446 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 5 4 RFO step: Lambda=-5.56024255D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.61345 0.38655 Iteration 1 RMS(Cart)= 0.01495119 RMS(Int)= 0.00006611 Iteration 2 RMS(Cart)= 0.00012731 RMS(Int)= 0.00000250 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000250 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.37671 0.00018 0.00013 0.00020 0.00033 3.37703 R2 3.19507 0.00042 -0.00007 0.00078 0.00072 3.19578 R3 2.55129 -0.00048 -0.00014 -0.00021 -0.00036 2.55093 R4 2.58995 0.00026 -0.00076 0.00176 0.00100 2.59095 R5 1.82606 0.00056 -0.00050 0.00149 0.00099 1.82706 R6 2.67649 0.00021 0.00028 -0.00022 0.00006 2.67655 R7 2.57189 -0.00016 0.00021 -0.00057 -0.00036 2.57154 R8 2.49839 0.00021 -0.00001 0.00029 0.00027 2.49866 R9 2.57257 0.00057 0.00013 0.00048 0.00061 2.57318 R10 2.50377 -0.00000 -0.00011 0.00020 0.00009 2.50386 R11 2.55199 0.00004 -0.00002 0.00005 0.00002 2.55202 R12 2.72700 -0.00015 0.00000 -0.00021 -0.00020 2.72680 R13 2.53920 -0.00012 -0.00034 0.00048 0.00014 2.53935 R14 2.53993 -0.00028 0.00033 -0.00093 -0.00061 2.53932 R15 2.20879 -0.00018 0.00005 -0.00018 -0.00013 2.20866 R16 2.04281 0.00027 -0.00035 0.00108 0.00073 2.04353 R17 2.04075 0.00021 -0.00040 0.00104 0.00064 2.04139 R18 2.93008 -0.00005 -0.00021 0.00028 0.00007 2.93015 R19 2.05634 0.00013 -0.00049 0.00112 0.00063 2.05697 R20 2.06481 0.00026 -0.00037 0.00109 0.00071 2.06552 R21 2.95303 -0.00050 0.00136 -0.00341 -0.00206 2.95098 R22 2.78928 0.00004 -0.00036 0.00081 0.00045 2.78973 R23 2.63829 -0.00002 -0.00026 0.00044 0.00018 2.63847 R24 2.63507 -0.00016 0.00102 -0.00188 -0.00086 2.63421 R25 2.62342 0.00005 -0.00005 0.00016 0.00012 2.62354 R26 2.04632 0.00019 -0.00025 0.00078 0.00053 2.04684 R27 2.63892 0.00011 0.00040 -0.00057 -0.00018 2.63875 R28 2.60516 -0.00044 -0.00038 0.00018 -0.00020 2.60496 R29 2.05717 0.00012 -0.00031 0.00076 0.00044 2.05762 R30 2.58692 -0.00036 -0.00023 -0.00000 -0.00024 2.58669 R31 2.60980 -0.00032 -0.00005 -0.00035 -0.00040 2.60940 R32 2.04994 0.00021 -0.00042 0.00096 0.00054 2.05048 R33 2.64883 -0.00012 -0.00022 0.00027 0.00005 2.64888 R34 2.04344 0.00016 -0.00035 0.00088 0.00052 2.04397 R35 2.76930 -0.00002 0.00008 -0.00016 -0.00009 2.76921 R36 2.65111 -0.00013 0.00010 -0.00034 -0.00024 2.65087 R37 2.65160 0.00010 0.00019 -0.00019 0.00000 2.65160 R38 2.61685 -0.00013 -0.00015 0.00009 -0.00006 2.61679 R39 2.04994 0.00026 -0.00041 0.00115 0.00074 2.05068 R40 2.65189 0.00007 0.00015 -0.00016 -0.00001 2.65188 R41 2.04866 0.00020 -0.00035 0.00095 0.00060 2.04926 R42 2.65313 -0.00008 0.00008 -0.00024 -0.00017 2.65296 R43 2.69239 0.00006 -0.00023 0.00048 0.00025 2.69264 R44 2.61562 -0.00010 -0.00018 0.00018 -0.00000 2.61562 R45 2.04904 0.00022 -0.00032 0.00093 0.00061 2.04965 R46 2.04889 0.00015 -0.00036 0.00086 0.00050 2.04939 A1 1.54947 -0.00025 -0.00019 -0.00014 -0.00032 1.54915 A2 1.89527 -0.00019 0.00054 -0.00161 -0.00107 1.89420 A3 1.78075 0.00067 -0.00010 0.00188 0.00178 1.78254 A4 1.77285 0.00072 -0.00020 0.00235 0.00216 1.77501 A5 1.91699 -0.00051 0.00016 -0.00146 -0.00131 1.91568 A6 2.10483 0.00002 -0.00020 0.00039 0.00019 2.10502 A7 2.25337 0.00049 0.00003 0.00110 0.00113 2.25450 A8 1.95378 -0.00008 -0.00035 0.00031 -0.00003 1.95375 A9 2.02412 -0.00077 0.00017 -0.00254 -0.00238 2.02175 A10 2.14576 0.00037 -0.00005 0.00116 0.00110 2.14686 A11 2.11327 0.00040 -0.00013 0.00139 0.00127 2.11454 A12 1.92993 -0.00011 -0.00005 -0.00022 -0.00027 1.92966 A13 2.21836 0.00006 0.00018 -0.00013 0.00005 2.21841 A14 2.13488 0.00005 -0.00014 0.00036 0.00022 2.13511 A15 1.94506 -0.00006 -0.00034 0.00044 0.00010 1.94516 A16 1.88137 -0.00003 0.00029 -0.00137 -0.00109 1.88029 A17 1.91148 0.00010 0.00014 0.00090 0.00104 1.91252 A18 1.92822 -0.00009 0.00027 -0.00164 -0.00137 1.92684 A19 1.88594 0.00006 0.00007 0.00067 0.00074 1.88668 A20 1.91175 0.00002 -0.00043 0.00104 0.00061 1.91236 A21 1.81953 0.00000 -0.00098 0.00227 0.00129 1.82082 A22 1.94129 0.00018 -0.00068 0.00149 0.00081 1.94210 A23 1.95992 -0.00014 -0.00128 0.00109 -0.00019 1.95974 A24 1.89791 -0.00007 0.00111 -0.00221 -0.00109 1.89682 A25 1.93246 0.00023 0.00061 -0.00025 0.00036 1.93282 A26 1.91048 -0.00019 0.00118 -0.00228 -0.00110 1.90938 A27 2.08871 0.00046 -0.00153 0.00315 0.00162 2.09033 A28 2.12093 -0.00058 0.00178 -0.00382 -0.00204 2.11889 A29 2.06711 0.00013 -0.00014 0.00046 0.00033 2.06744 A30 2.07957 -0.00017 0.00053 -0.00123 -0.00070 2.07887 A31 2.12387 0.00015 -0.00054 0.00117 0.00064 2.12450 A32 2.07848 0.00001 0.00005 -0.00015 -0.00010 2.07838 A33 2.06733 0.00007 -0.00004 0.00018 0.00014 2.06747 A34 2.08742 -0.00008 0.00031 -0.00079 -0.00048 2.08694 A35 2.12766 0.00002 -0.00026 0.00065 0.00039 2.12806 A36 2.05815 -0.00015 -0.00041 0.00037 -0.00004 2.05811 A37 2.07277 0.00012 0.00020 -0.00002 0.00018 2.07296 A38 2.15150 0.00003 0.00021 -0.00035 -0.00014 2.15136 A39 2.11014 0.00034 0.00105 -0.00128 -0.00023 2.10991 A40 2.05929 -0.00022 0.00162 -0.00305 -0.00143 2.05786 A41 2.10048 0.00038 -0.00078 0.00193 0.00115 2.10163 A42 2.12164 -0.00015 -0.00080 0.00111 0.00031 2.12195 A43 2.23447 -0.00034 -0.00076 0.00020 -0.00055 2.23392 A44 2.04266 0.00012 0.00080 -0.00086 -0.00006 2.04260 A45 2.00579 0.00022 -0.00007 0.00071 0.00065 2.00643 A46 1.96634 0.00018 0.00037 -0.00021 0.00018 1.96651 A47 2.18618 -0.00027 -0.00068 0.00051 -0.00017 2.18601 A48 2.12933 0.00008 0.00017 -0.00019 -0.00002 2.12931 A49 1.95186 -0.00001 0.00008 -0.00016 -0.00005 1.95181 A50 2.09761 0.00008 -0.00025 0.00072 0.00047 2.09809 A51 2.23366 -0.00007 0.00019 -0.00062 -0.00042 2.23324 A52 2.00310 0.00016 0.00012 0.00012 0.00025 2.00334 A53 2.09789 -0.00016 0.00002 -0.00039 -0.00038 2.09751 A54 2.18219 0.00001 -0.00014 0.00028 0.00013 2.18233 A55 2.12021 0.00007 -0.00033 0.00072 0.00040 2.12060 A56 2.08585 -0.00002 0.00021 -0.00042 -0.00021 2.08564 A57 2.07713 -0.00005 0.00011 -0.00030 -0.00019 2.07694 A58 2.10749 -0.00000 -0.00007 0.00009 0.00002 2.10751 A59 2.10346 -0.00005 0.00012 -0.00037 -0.00025 2.10321 A60 2.07223 0.00005 -0.00005 0.00028 0.00023 2.07246 A61 2.09043 0.00011 -0.00013 0.00049 0.00036 2.09079 A62 2.10114 -0.00002 -0.00014 0.00021 0.00007 2.10121 A63 2.09162 -0.00008 0.00027 -0.00070 -0.00043 2.09119 A64 2.09324 -0.00013 0.00029 -0.00081 -0.00052 2.09272 A65 2.09380 0.00025 -0.00005 0.00069 0.00064 2.09444 A66 2.09614 -0.00012 -0.00024 0.00011 -0.00012 2.09602 A67 2.09052 0.00006 -0.00022 0.00053 0.00031 2.09082 A68 2.09091 -0.00008 0.00027 -0.00071 -0.00044 2.09048 A69 2.10175 0.00002 -0.00005 0.00018 0.00013 2.10188 A70 2.10756 0.00002 0.00003 -0.00000 0.00003 2.10759 A71 2.07614 -0.00008 0.00018 -0.00061 -0.00042 2.07572 A72 2.09948 0.00007 -0.00021 0.00061 0.00040 2.09988 A73 3.15062 -0.00084 -0.00577 -0.01916 -0.02493 3.12569 A74 3.14224 -0.00003 -0.00043 -0.00037 -0.00079 3.14145 D1 -0.01771 0.00015 0.00615 -0.00512 0.00103 -0.01668 D2 3.06907 0.00007 0.00354 -0.00279 0.00075 3.06982 D3 0.00861 -0.00015 -0.00645 0.00577 -0.00068 0.00793 D4 3.14001 -0.00005 -0.00160 0.00090 -0.00070 3.13930 D5 -2.98915 0.00008 -0.00215 0.00516 0.00301 -2.98614 D6 -0.94677 0.00009 -0.00172 0.00456 0.00285 -0.94392 D7 1.20113 -0.00013 -0.00161 0.00348 0.00188 1.20301 D8 0.00265 0.00006 0.00166 -0.00159 0.00007 0.00272 D9 3.13550 -0.00002 0.00025 -0.00076 -0.00051 3.13499 D10 -0.01129 -0.00006 -0.00161 0.00130 -0.00031 -0.01160 D11 3.13437 -0.00004 0.00045 -0.00152 -0.00108 3.13329 D12 -0.01342 -0.00000 -0.00010 -0.00026 -0.00037 -0.01378 D13 -3.03132 -0.00005 -0.00002 -0.00057 -0.00059 -3.03191 D14 0.00668 -0.00004 -0.00099 0.00118 0.00019 0.00687 D15 -3.12634 0.00004 0.00039 0.00036 0.00075 -3.12559 D16 0.01646 0.00004 0.00116 -0.00073 0.00043 0.01688 D17 -3.12897 0.00002 -0.00078 0.00193 0.00115 -3.12782 D18 3.02076 0.00004 0.00104 -0.00048 0.00056 3.02133 D19 -0.12466 0.00002 -0.00090 0.00218 0.00128 -0.12338 D20 1.72493 -0.00012 0.00027 -0.00261 -0.00234 1.72259 D21 -0.39369 0.00005 -0.00004 0.00005 0.00001 -0.39368 D22 -2.47243 -0.00002 0.00023 -0.00091 -0.00067 -2.47311 D23 -1.26654 -0.00009 0.00037 -0.00277 -0.00240 -1.26894 D24 2.89802 0.00008 0.00006 -0.00010 -0.00005 2.89798 D25 0.81928 0.00001 0.00033 -0.00106 -0.00073 0.81855 D26 0.02204 -0.00011 -0.00405 0.00296 -0.00109 0.02094 D27 -3.06678 -0.00002 -0.00150 0.00069 -0.00081 -3.06759 D28 -0.01573 0.00000 -0.00096 0.00153 0.00058 -0.01515 D29 3.12997 0.00004 0.00071 0.00034 0.00105 3.13102 D30 1.17430 0.00026 0.01368 0.00373 0.01740 1.19170 D31 -0.89792 0.00008 0.01445 0.00186 0.01631 -0.88162 D32 -2.99757 0.00021 0.01190 0.00624 0.01814 -2.97943 D33 -3.01775 0.00012 0.01399 0.00119 0.01519 -3.00257 D34 1.19321 -0.00006 0.01476 -0.00067 0.01409 1.20730 D35 -0.90643 0.00008 0.01221 0.00371 0.01592 -0.89051 D36 -0.92661 0.00014 0.01366 0.00191 0.01558 -0.91103 D37 -2.99883 -0.00005 0.01444 0.00005 0.01448 -2.98435 D38 1.18471 0.00009 0.01188 0.00442 0.01631 1.20102 D39 -0.08102 -0.00017 -0.00289 0.00270 -0.00018 -0.08120 D40 -3.09908 -0.00021 -0.00399 0.00471 0.00072 -3.09836 D41 1.91298 -0.00011 -0.00379 0.00497 0.00118 1.91415 D42 -1.10508 -0.00014 -0.00489 0.00698 0.00208 -1.10300 D43 -2.25702 0.00001 -0.00162 0.00191 0.00028 -2.25674 D44 1.00811 -0.00002 -0.00273 0.00391 0.00118 1.00929 D45 0.21065 0.00000 0.00013 -0.00061 -0.00048 0.21016 D46 -2.95687 0.00003 -0.00066 0.00183 0.00116 -2.95571 D47 -1.81529 -0.00006 0.00175 -0.00395 -0.00221 -1.81749 D48 1.30038 -0.00003 0.00096 -0.00152 -0.00056 1.29982 D49 2.37577 0.00000 -0.00078 0.00040 -0.00038 2.37539 D50 -0.79175 0.00003 -0.00157 0.00284 0.00127 -0.79048 D51 -3.04042 0.00006 -0.00134 0.00313 0.00179 -3.03863 D52 0.04679 -0.00006 -0.00017 -0.00151 -0.00169 0.04511 D53 -0.01856 0.00004 -0.00013 0.00087 0.00074 -0.01782 D54 3.06865 -0.00008 0.00103 -0.00377 -0.00274 3.06591 D55 -0.00873 -0.00012 0.00034 -0.00227 -0.00192 -0.01066 D56 3.06915 0.00002 0.00112 -0.00252 -0.00140 3.06775 D57 -3.02827 -0.00017 -0.00065 -0.00047 -0.00112 -3.02940 D58 0.04961 -0.00003 0.00012 -0.00072 -0.00060 0.04901 D59 -3.13679 -0.00007 -0.00028 -0.00117 -0.00145 -3.13825 D60 -0.03759 -0.00001 -0.00008 0.00011 0.00003 -0.03756 D61 0.05775 0.00005 -0.00139 0.00330 0.00191 0.05966 D62 -3.12623 0.00011 -0.00119 0.00458 0.00339 -3.12284 D63 -3.12181 0.00002 0.00044 0.00012 0.00056 -3.12124 D64 0.06026 0.00004 0.00042 0.00012 0.00054 0.06080 D65 0.06265 -0.00004 0.00025 -0.00120 -0.00095 0.06170 D66 -3.03847 -0.00002 0.00023 -0.00120 -0.00097 -3.03944 D67 -0.03138 0.00005 -0.00025 0.00135 0.00111 -0.03027 D68 3.06778 0.00003 -0.00023 0.00136 0.00114 3.06891 D69 3.05208 0.00011 0.00094 -0.00084 0.00010 3.05218 D70 -0.02432 -0.00001 0.00006 -0.00040 -0.00034 -0.02466 D71 0.03446 0.00004 0.00116 -0.00065 0.00051 0.03497 D72 3.11641 -0.00004 -0.00168 0.00189 0.00021 3.11661 D73 -3.08167 0.00002 0.00192 -0.00302 -0.00110 -3.08277 D74 0.00028 -0.00007 -0.00092 -0.00048 -0.00140 -0.00113 D75 0.00192 0.00012 0.00578 -0.00555 0.00023 0.00215 D76 3.13917 0.00008 0.00403 -0.00430 -0.00027 3.13890 D77 -3.12849 0.00001 0.00047 -0.00023 0.00024 -3.12824 D78 0.00877 -0.00003 -0.00128 0.00103 -0.00025 0.00851 D79 -3.10743 0.00000 -0.00178 0.00362 0.00184 -3.10559 D80 0.03160 0.00001 -0.00173 0.00375 0.00202 0.03362 D81 0.03872 0.00005 0.00006 0.00230 0.00236 0.04109 D82 -3.10543 0.00005 0.00011 0.00243 0.00254 -3.10289 D83 3.14024 0.00001 -0.00012 0.00040 0.00028 3.14052 D84 0.00237 0.00001 -0.00014 0.00063 0.00049 0.00286 D85 0.00120 -0.00000 -0.00017 0.00027 0.00010 0.00131 D86 -3.13666 0.00001 -0.00019 0.00050 0.00031 -3.13635 D87 -3.14028 -0.00001 0.00006 -0.00034 -0.00027 -3.14055 D88 0.00156 -0.00001 -0.00001 -0.00028 -0.00029 0.00127 D89 -0.00119 -0.00000 0.00011 -0.00021 -0.00010 -0.00129 D90 3.14065 -0.00000 0.00003 -0.00015 -0.00012 3.14053 D91 -0.00048 0.00000 0.00007 -0.00012 -0.00005 -0.00053 D92 -3.14069 0.00000 0.00005 0.00001 0.00006 -3.14062 D93 3.13745 -0.00001 0.00009 -0.00035 -0.00026 3.13719 D94 -0.00275 -0.00000 0.00007 -0.00021 -0.00014 -0.00290 D95 -0.00027 0.00000 0.00009 -0.00010 -0.00001 -0.00028 D96 -3.14072 0.00000 0.00007 -0.00007 0.00000 -3.14071 D97 3.13994 -0.00000 0.00011 -0.00023 -0.00012 3.13982 D98 -0.00050 -0.00000 0.00009 -0.00021 -0.00011 -0.00061 D99 0.00028 -0.00000 -0.00015 0.00016 0.00001 0.00029 D100 -3.14121 0.00000 -0.00001 0.00002 0.00002 -3.14119 D101 3.14073 -0.00000 -0.00014 0.00014 0.00000 3.14073 D102 -0.00077 0.00000 0.00001 -0.00000 0.00001 -0.00076 D103 0.00046 0.00000 0.00005 -0.00001 0.00004 0.00050 D104 -3.14139 0.00001 0.00012 -0.00006 0.00006 -3.14132 D105 -3.14123 -0.00000 -0.00009 0.00013 0.00004 -3.14120 D106 0.00011 0.00000 -0.00002 0.00008 0.00006 0.00016 Item Value Threshold Converged? Maximum Force 0.000835 0.000002 NO RMS Force 0.000189 0.000001 NO Maximum Displacement 0.093048 0.000006 NO RMS Displacement 0.014945 0.000004 NO Predicted change in Energy=-2.788644D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.186162 5.352550 7.780791 2 9 0 0.032229 7.360037 1.078439 3 9 0 2.839407 10.160655 4.820680 4 8 0 2.573895 5.930271 5.053181 5 1 0 1.624337 5.748316 5.055684 6 7 0 4.942166 6.186720 1.639217 7 7 0 4.789914 8.227122 2.635479 8 7 0 4.641279 7.228924 3.549616 9 7 0 1.775789 7.733108 8.788315 10 7 0 0.071707 9.093595 16.080613 11 6 0 4.971168 7.541634 1.516177 12 6 0 4.722953 6.029871 2.933686 13 6 0 4.282350 7.529980 4.914413 14 6 0 2.764307 7.329802 5.158823 15 6 0 1.974102 8.094425 4.049998 16 6 0 1.288919 7.377129 3.067431 17 6 0 0.694651 8.066316 2.018961 18 6 0 0.723911 9.460181 1.940747 19 6 0 1.430703 10.146101 2.905204 20 6 0 2.052977 9.480694 3.926803 21 6 0 2.375260 7.849191 6.484804 22 6 0 2.092995 7.130766 7.629752 23 6 0 1.815971 5.509456 9.423435 24 6 0 1.630127 6.849529 9.790180 25 6 0 1.296228 7.314023 11.139316 26 6 0 1.179627 6.420366 12.214292 27 6 0 0.864608 6.876474 13.483250 28 6 0 0.659571 8.247644 13.700394 29 6 0 0.774849 9.150475 12.631514 30 6 0 1.090160 8.683105 11.367417 31 6 0 0.336281 8.721977 15.004539 32 1 0 5.139250 8.044052 0.573452 33 1 0 4.619778 5.097203 3.468891 34 1 0 1.253659 6.294574 3.072960 35 1 0 0.160376 9.952655 1.149874 36 1 0 2.319620 8.927184 6.595277 37 1 0 1.739056 4.631377 10.050307 38 1 0 1.338676 5.357136 12.066478 39 1 0 0.776825 6.180539 14.310255 40 1 0 0.616305 10.209856 12.801779 41 1 0 1.181570 9.373099 10.535746 42 1 0 4.565529 8.562322 5.111682 43 1 0 4.825753 6.865566 5.591151 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.320584 0.000000 3 F 5.683912 5.452346 0.000000 4 O 2.814951 4.929794 4.245080 0.000000 5 H 2.810424 4.577218 4.582615 0.966837 0.000000 6 N 6.783091 5.079234 5.507764 4.162887 4.782513 7 N 6.443362 5.080529 3.509719 4.003942 4.692840 8 N 5.239391 5.231372 3.668432 2.867279 3.682714 9 N 2.617359 7.913367 4.771414 4.223555 4.230233 10 N 9.346303 15.102053 11.644091 11.741883 11.625429 11 C 7.196786 4.961623 4.724767 4.566598 5.190894 12 C 5.512576 5.216720 4.916489 3.020038 3.766108 13 C 4.165492 5.727748 3.001886 2.344599 3.203017 14 C 3.334441 4.910671 2.851965 1.416371 1.952248 15 C 4.634831 3.624963 2.368968 2.459612 2.576426 16 C 5.207660 2.352796 3.636745 2.772682 2.592043 17 C 6.541240 1.349894 4.103154 4.159416 3.931810 18 C 7.288136 2.373311 3.641429 5.056674 4.928645 19 C 6.878967 3.613164 2.377753 4.867640 4.899242 20 C 5.649118 4.085803 1.371071 3.761062 3.922850 21 C 2.819318 5.912516 2.885759 2.402344 2.649519 22 C 1.787049 6.871609 4.198600 2.882910 2.959161 23 C 1.691136 8.731858 6.623173 4.455407 4.378473 24 C 2.566664 8.871771 6.092770 4.916796 4.860880 25 C 3.989869 10.140072 7.099991 6.370890 6.290444 26 C 4.670040 11.234176 8.450451 7.312023 7.203824 27 C 6.048710 12.442107 9.472370 8.653497 8.536615 28 C 6.764152 12.668668 9.341339 9.154733 9.050328 29 C 6.320250 11.714551 8.141989 8.428369 8.348025 30 C 5.015745 10.427501 6.935616 7.046214 6.981139 31 C 8.182764 13.995841 10.585197 10.574973 10.463339 32 H 8.240791 5.177311 5.273352 5.578270 6.141288 33 H 4.957839 5.646262 5.534944 2.718385 3.451743 34 H 4.890873 2.570061 4.529426 2.407699 2.089735 35 H 8.320687 2.596766 4.549207 6.102496 5.922415 36 H 3.768456 6.174431 2.222796 3.379971 3.599857 37 H 2.422952 9.531697 7.689778 5.230233 5.119275 38 H 4.368681 11.245240 8.821994 7.144269 7.027508 39 H 6.730951 13.305134 10.495123 9.433213 9.303343 40 H 7.160181 12.078879 8.285079 9.065747 8.995747 41 H 4.976323 9.737251 6.002553 6.621944 6.585300 42 H 4.805015 6.185738 2.370411 3.301170 4.070919 43 H 3.748490 6.602040 3.923877 2.497009 3.432789 6 7 8 9 10 6 N 0.000000 7 N 2.275734 0.000000 8 N 2.196895 1.361668 0.000000 9 N 7.970374 6.869235 5.992429 0.000000 10 N 15.515322 14.275288 13.467883 7.611335 0.000000 11 C 1.360798 1.324986 2.083624 7.945509 15.444614 12 C 1.322236 2.218406 1.350469 6.772257 14.278031 13 C 3.600918 2.436630 1.442960 4.618574 12.035715 14 C 4.293871 3.357905 2.474418 3.783258 11.386244 15 C 4.273243 3.153929 2.848387 4.756209 12.221012 16 C 4.099157 3.628504 3.390102 5.752589 13.182214 17 C 4.660308 4.144531 4.315091 6.863239 14.112881 18 C 5.347910 4.305284 4.786726 7.139917 14.159646 19 C 5.441488 3.878083 4.385543 6.368094 13.287063 20 C 4.942745 3.275635 3.451384 5.173509 12.320323 21 C 5.729968 4.559681 3.759642 2.383066 9.946579 22 C 6.700411 5.780841 4.811538 1.343765 8.908162 23 C 8.415808 7.893440 6.740971 2.312925 7.759287 24 C 8.823101 7.941773 6.939425 1.343749 6.858138 25 C 10.237947 9.238768 8.294586 2.435737 5.392841 26 C 11.226909 10.394815 9.365543 3.716990 4.829294 27 C 12.545252 11.614921 10.633181 4.858650 3.505797 28 C 12.963797 11.810694 10.951260 5.063518 2.593580 29 C 12.123571 10.811755 10.055969 4.216751 3.520501 30 C 10.756754 9.494357 8.708794 2.832728 4.839418 31 C 14.362226 13.155734 12.327914 6.456894 1.168775 32 H 2.150437 2.099407 3.125694 8.882203 16.347892 33 H 2.153761 3.243442 2.133357 6.582746 13.989697 34 H 3.958830 4.053545 3.546291 5.916695 13.357790 35 H 6.106328 5.159177 5.766798 8.116756 14.955694 36 H 6.241027 4.719368 4.189300 2.555579 9.749482 37 H 9.133753 8.787308 7.578201 3.348836 7.684792 38 H 11.063504 10.444692 9.324576 4.072182 5.628464 39 H 13.338115 12.513744 11.481484 5.822390 3.480984 40 H 12.629390 11.167090 10.520879 4.856601 3.506191 41 H 10.170709 8.760572 8.085362 2.469045 5.661755 42 H 4.224140 2.508842 2.055174 4.689123 11.865670 43 H 4.011504 3.254399 2.081808 4.502973 11.730042 11 12 13 14 15 11 C 0.000000 12 C 2.087192 0.000000 13 C 3.467364 2.523437 0.000000 14 C 4.264268 3.236873 1.550568 0.000000 15 C 3.963361 3.614514 2.528600 1.561590 0.000000 16 C 3.999051 3.691285 3.520701 2.559869 1.396219 17 C 4.337820 4.605545 4.641431 3.832057 2.400604 18 C 4.679773 5.361464 5.023032 4.365518 2.806637 19 C 4.609505 5.270964 4.360378 3.845625 2.411475 20 C 4.252871 4.474733 3.122621 2.578798 1.393966 21 C 5.614320 4.629474 2.490988 1.476262 2.479788 22 C 6.769675 5.493786 3.510800 2.568222 3.709098 23 C 8.752700 7.130092 5.522393 4.732856 5.964972 24 C 8.949899 7.566301 5.591995 4.792337 5.883687 25 C 10.303485 8.984645 6.907459 6.158069 7.164284 26 C 11.405380 9.941694 8.009143 7.288205 8.371939 27 C 12.669535 11.264850 9.248405 8.550465 9.576044 28 C 12.943859 11.719709 9.530637 8.844817 9.740719 29 C 11.989504 10.925821 8.630308 7.944426 8.729025 30 C 10.649512 9.558485 7.291161 6.571212 7.394086 31 C 14.311230 13.122340 10.899677 10.235799 11.094063 32 H 1.081391 3.130645 4.454491 5.213073 4.701816 33 H 3.148302 1.080258 2.849876 3.359039 4.039880 34 H 4.218839 3.482164 3.753684 2.775712 2.170968 35 H 5.393600 6.275932 6.085373 5.452658 3.892729 36 H 5.894719 5.251445 2.937651 2.193804 2.700243 37 H 9.578493 7.842558 6.422433 5.679723 6.931930 38 H 11.369956 9.762878 8.033586 7.323902 8.494732 39 H 13.532684 12.042464 10.118871 9.435021 10.505680 40 H 12.387456 11.476763 9.101218 8.445318 9.105621 41 H 9.953288 9.028282 6.679170 5.965855 6.657930 42 H 3.759522 3.343913 1.088502 2.183055 2.839295 43 H 4.133235 2.787664 1.093027 2.156845 3.466577 16 17 18 19 20 16 C 0.000000 17 C 1.388316 0.000000 18 C 2.434698 1.396365 0.000000 19 C 2.777341 2.377542 1.378484 0.000000 20 C 2.397351 2.735942 2.389823 1.368815 0.000000 21 C 3.616825 4.776542 5.096146 4.356779 3.051072 22 C 4.639181 5.857610 6.298043 5.643777 4.385840 23 C 6.645658 7.913351 8.531790 8.008386 6.785269 24 C 6.752047 7.921334 8.321678 7.636102 6.440576 25 C 8.072135 9.171081 9.462939 8.708579 7.568849 26 C 9.197413 10.338720 10.723520 10.030117 8.877546 27 C 10.436474 11.527122 11.828978 11.086297 9.975964 28 C 10.687085 11.682894 11.822170 10.987944 9.949125 29 C 9.740673 10.668089 10.695374 9.799109 8.804241 30 C 8.404454 9.377126 9.465732 8.594496 7.544925 31 C 12.050339 13.007058 13.090373 12.231917 11.235610 32 H 4.635706 4.673805 4.834267 4.858909 4.778492 33 H 4.056336 5.130746 6.045542 5.998275 5.100308 34 H 1.083143 2.135994 3.403470 3.859241 3.394012 35 H 3.403522 2.144536 1.088844 2.175393 3.393525 36 H 3.988823 4.931966 4.949245 3.986549 2.738289 37 H 7.516803 8.797278 9.492778 9.031044 7.817399 38 H 9.223107 10.426267 10.942731 10.337872 9.152501 39 H 11.317914 12.435386 12.797015 12.092495 10.969762 40 H 10.160427 10.994093 10.887406 9.930232 9.020028 41 H 7.731180 8.630203 8.607615 7.673641 6.667012 42 H 4.039780 4.979423 5.061523 4.147775 2.925793 43 H 4.374935 5.591811 6.073103 5.431628 4.158995 21 22 23 24 25 21 C 0.000000 22 C 1.380838 0.000000 23 C 3.797725 2.433658 0.000000 24 C 3.532712 2.227283 1.401726 0.000000 25 C 4.807826 3.603535 2.543786 1.465405 0.000000 26 C 6.024791 4.728310 3.003926 2.502688 1.402780 27 C 7.225406 5.986405 4.388158 3.771672 2.423174 28 C 7.427455 6.336783 5.208389 4.264561 2.799303 29 C 6.483571 5.552870 4.963137 3.754868 2.423024 30 C 5.117303 4.169601 3.791822 2.478153 1.403167 31 C 8.803696 7.746320 6.607458 5.689432 4.224189 32 H 6.528530 7.739840 9.787265 9.934229 11.266732 33 H 4.659081 5.275678 6.594535 7.208839 8.648451 34 H 3.913503 4.708296 6.423483 6.750611 8.130633 35 H 6.147499 7.327133 9.535975 9.297550 10.394301 36 H 1.085066 2.085333 4.464639 3.872913 4.929291 37 H 4.844780 3.497328 1.081622 2.236007 2.928930 38 H 6.199994 4.837282 2.690110 2.737465 2.165835 39 H 8.159478 6.874908 5.040952 4.648307 3.407260 40 H 6.969277 6.197683 5.911528 4.624864 3.407627 41 H 4.489690 3.782004 4.070312 2.669359 2.148775 42 H 2.681660 3.808340 5.955777 5.782611 6.969860 43 H 2.787661 3.419677 5.058085 5.276754 6.590964 26 27 28 29 30 26 C 0.000000 27 C 1.384748 0.000000 28 C 2.412033 1.403317 0.000000 29 C 2.791311 2.429936 1.403886 0.000000 30 C 2.417683 2.791333 2.412016 1.384124 0.000000 31 C 3.714045 2.449353 1.424886 2.450958 3.714634 32 H 12.402585 13.649128 13.871755 12.871249 11.546133 33 H 9.490387 10.842255 11.414560 10.731550 9.365020 34 H 9.142497 10.433796 10.821727 9.987562 8.633066 35 H 11.659214 12.730710 12.675638 11.526019 10.338009 36 H 6.257559 7.332574 7.328044 6.234769 4.934011 37 H 2.862913 4.194070 5.250315 5.292879 4.309564 38 H 1.085174 2.130815 3.389086 3.876414 3.407715 39 H 2.147750 1.084421 2.158379 3.411553 3.875734 40 H 3.875914 3.411376 2.158624 1.084626 2.147767 41 H 3.396491 3.875742 3.399137 2.146446 1.084492 42 H 8.154715 9.307097 9.440419 8.441745 7.157303 43 H 7.573535 8.830403 9.221011 8.437852 7.115009 31 32 33 34 35 31 C 0.000000 32 H 15.224466 0.000000 33 H 12.828036 4.163812 0.000000 34 H 12.210505 4.940246 3.594609 0.000000 35 H 13.910328 5.363227 6.988527 4.274936 0.000000 36 H 8.642420 6.707653 5.452868 4.524778 5.946960 37 H 6.576108 10.631013 7.199347 7.189242 10.489324 38 H 4.578117 12.399739 9.206069 9.042643 11.902917 39 H 2.671145 14.532832 11.553229 11.247986 13.704178 40 H 2.672891 13.216646 11.369689 10.506454 11.663657 41 H 4.594408 10.801708 8.946787 8.073146 9.459033 42 H 10.760141 4.603618 3.835199 4.501950 6.085583 43 H 10.593087 5.163760 2.770112 4.407626 7.142884 36 37 38 39 40 36 H 0.000000 37 H 5.543306 0.000000 38 H 6.606174 2.179903 0.000000 39 H 8.333377 4.633892 2.455241 0.000000 40 H 6.562560 6.320648 4.960985 4.305422 0.000000 41 H 4.125687 4.798996 4.300672 4.960159 2.480845 42 H 2.716300 6.916017 8.309933 10.229414 8.800473 43 H 3.396946 5.865438 7.507658 9.637731 8.994270 41 42 43 41 H 0.000000 42 H 6.444300 0.000000 43 H 6.634517 1.782299 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): 0.3454481 0.0569861 0.0542960 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 2809.6884138967 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 : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ 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-32963.chk" B after Tr= 0.006928 -0.004048 0.002609 Rot= 1.000000 0.000049 0.000016 -0.000213 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= 36939243. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2167. Iteration 1 A*A^-1 deviation from orthogonality is 1.67D-15 for 1767 1272. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1101. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3111 503. Error on total polarization charges = 0.00867 SCF Done: E(RM06L) = -1754.61362907 A.U. after 14 cycles NFock= 14 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 0.000290349 -0.000169206 -0.000269404 2 9 0.000142410 0.000164507 0.000218485 3 9 -0.000137745 0.000125838 -0.000030267 4 8 0.000075384 -0.000284108 0.000090289 5 1 -0.000065064 0.000011991 -0.000039366 6 7 0.000050307 -0.000097417 0.000268779 7 7 0.000136459 0.000150923 -0.000026450 8 7 0.000029180 -0.000114036 0.000172653 9 7 0.000094757 0.000022632 -0.000084961 10 7 -0.000014490 0.000581549 -0.000235728 11 6 -0.000157679 -0.000070495 0.000151077 12 6 -0.000023539 -0.000096536 -0.000388144 13 6 0.000132658 0.000069232 -0.000217462 14 6 0.000320018 0.000524266 -0.000162502 15 6 -0.000273230 -0.000445329 -0.000121394 16 6 -0.000017695 0.000077057 0.000183833 17 6 -0.000112934 -0.000394152 -0.000204348 18 6 0.000143837 0.000531337 0.000066467 19 6 -0.000053110 -0.000633701 0.000056259 20 6 -0.000035198 0.000657523 -0.000090751 21 6 -0.000153163 0.000042521 0.000167029 22 6 -0.000267074 0.000219926 0.000078867 23 6 -0.000306290 0.000112171 0.000251327 24 6 0.000201089 -0.000219599 -0.000140076 25 6 0.000019377 -0.000062071 -0.000005649 26 6 -0.000040472 0.000103138 0.000148228 27 6 0.000014405 -0.000142104 -0.000004880 28 6 -0.000047253 0.000850814 -0.000183233 29 6 0.000060563 -0.000197641 -0.000223641 30 6 -0.000080986 0.000260117 0.000092910 31 6 0.000038559 -0.001303290 0.000446105 32 1 -0.000002432 -0.000013655 0.000059040 33 1 0.000020728 -0.000010765 -0.000037555 34 1 0.000049291 -0.000019315 -0.000041454 35 1 0.000008054 -0.000006021 0.000039190 36 1 0.000006810 -0.000071805 0.000011498 37 1 -0.000018724 0.000045679 0.000007327 38 1 0.000006053 0.000004019 0.000005852 39 1 -0.000003498 0.000006993 0.000006272 40 1 0.000000764 0.000008771 -0.000009194 41 1 0.000011333 -0.000054001 0.000000630 42 1 -0.000005244 -0.000125990 0.000052587 43 1 -0.000036565 -0.000039767 -0.000058245 ------------------------------------------------------------------- Cartesian Forces: Max 0.001303290 RMS 0.000229199 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001377051 RMS 0.000144349 Search for a local minimum. Step number 6 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 DE= -5.61D-06 DEPred=-2.79D-05 R= 2.01D-01 Trust test= 2.01D-01 RLast= 5.58D-02 DXMaxT set to 3.46D-01 ITU= 0 1 0 -1 1 0 Eigenvalues --- 0.00304 0.00973 0.01072 0.01156 0.01172 Eigenvalues --- 0.01351 0.01452 0.01567 0.01663 0.01676 Eigenvalues --- 0.01753 0.01800 0.01828 0.02002 0.02044 Eigenvalues --- 0.02049 0.02094 0.02121 0.02130 0.02141 Eigenvalues --- 0.02156 0.02171 0.02172 0.02176 0.02190 Eigenvalues --- 0.02203 0.02209 0.02213 0.02262 0.02291 Eigenvalues --- 0.02322 0.02428 0.02445 0.02476 0.02537 Eigenvalues --- 0.03428 0.03873 0.05429 0.05698 0.07037 Eigenvalues --- 0.07332 0.07514 0.09308 0.12381 0.13237 Eigenvalues --- 0.15843 0.15983 0.15992 0.16000 0.16000 Eigenvalues --- 0.16000 0.16001 0.16002 0.16017 0.16029 Eigenvalues --- 0.16308 0.17164 0.19736 0.21916 0.22035 Eigenvalues --- 0.22513 0.22939 0.23464 0.23510 0.23658 Eigenvalues --- 0.23733 0.23874 0.24574 0.24874 0.24910 Eigenvalues --- 0.24964 0.24990 0.24999 0.25544 0.25656 Eigenvalues --- 0.26403 0.26468 0.27603 0.28278 0.33032 Eigenvalues --- 0.34183 0.34390 0.34821 0.34861 0.35025 Eigenvalues --- 0.35066 0.35139 0.35162 0.35286 0.35370 Eigenvalues --- 0.35591 0.35598 0.35704 0.36268 0.37083 Eigenvalues --- 0.39551 0.41408 0.41463 0.41671 0.42290 Eigenvalues --- 0.43519 0.44015 0.44182 0.45136 0.45264 Eigenvalues --- 0.45535 0.46175 0.46670 0.46708 0.48373 Eigenvalues --- 0.48715 0.49159 0.50640 0.51189 0.52175 Eigenvalues --- 0.53026 0.53295 0.53808 0.55049 0.56247 Eigenvalues --- 0.58517 0.62697 1.22398 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 6 5 4 RFO step: Lambda=-3.81934910D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.66601 0.20516 0.12882 Iteration 1 RMS(Cart)= 0.00366254 RMS(Int)= 0.00003208 Iteration 2 RMS(Cart)= 0.00003231 RMS(Int)= 0.00000068 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000068 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.37703 0.00014 -0.00007 0.00051 0.00044 3.37748 R2 3.19578 0.00023 -0.00026 0.00092 0.00066 3.19644 R3 2.55093 -0.00031 0.00007 -0.00051 -0.00044 2.55049 R4 2.59095 -0.00004 -0.00059 0.00086 0.00027 2.59122 R5 1.82706 0.00006 -0.00050 0.00098 0.00048 1.82754 R6 2.67655 0.00026 0.00007 0.00029 0.00036 2.67692 R7 2.57154 0.00002 0.00019 -0.00033 -0.00014 2.57139 R8 2.49866 -0.00035 -0.00010 -0.00005 -0.00014 2.49852 R9 2.57318 -0.00003 -0.00016 0.00043 0.00027 2.57345 R10 2.50386 -0.00007 -0.00007 0.00004 -0.00002 2.50384 R11 2.55202 0.00019 -0.00002 0.00020 0.00018 2.55220 R12 2.72680 -0.00012 0.00007 -0.00030 -0.00023 2.72657 R13 2.53935 -0.00015 -0.00016 0.00006 -0.00010 2.53925 R14 2.53932 0.00001 0.00031 -0.00052 -0.00021 2.53911 R15 2.20866 -0.00003 0.00006 -0.00012 -0.00006 2.20860 R16 2.04353 -0.00006 -0.00036 0.00060 0.00024 2.04377 R17 2.04139 -0.00001 -0.00035 0.00060 0.00026 2.04165 R18 2.93015 0.00009 -0.00009 0.00023 0.00014 2.93029 R19 2.05697 -0.00011 -0.00037 0.00054 0.00016 2.05713 R20 2.06552 -0.00003 -0.00036 0.00063 0.00027 2.06579 R21 2.95098 0.00013 0.00114 -0.00166 -0.00052 2.95046 R22 2.78973 0.00010 -0.00027 0.00062 0.00035 2.79008 R23 2.63847 -0.00011 -0.00015 0.00012 -0.00003 2.63844 R24 2.63421 0.00047 0.00063 -0.00044 0.00019 2.63440 R25 2.62354 0.00001 -0.00005 0.00012 0.00006 2.62360 R26 2.04684 0.00002 -0.00026 0.00052 0.00026 2.04710 R27 2.63875 0.00020 0.00019 -0.00006 0.00013 2.63888 R28 2.60496 -0.00036 -0.00006 -0.00043 -0.00049 2.60447 R29 2.05762 -0.00003 -0.00025 0.00039 0.00014 2.05776 R30 2.58669 -0.00036 0.00000 -0.00043 -0.00043 2.58626 R31 2.60940 -0.00011 0.00012 -0.00036 -0.00024 2.60916 R32 2.05048 -0.00007 -0.00032 0.00039 0.00007 2.05054 R33 2.64888 -0.00016 -0.00009 -0.00009 -0.00018 2.64870 R34 2.04397 -0.00003 -0.00029 0.00048 0.00018 2.04415 R35 2.76921 0.00005 0.00005 -0.00002 0.00003 2.76925 R36 2.65087 0.00002 0.00011 -0.00019 -0.00008 2.65079 R37 2.65160 0.00009 0.00006 0.00003 0.00010 2.65170 R38 2.61679 -0.00015 -0.00003 -0.00013 -0.00016 2.61663 R39 2.05068 -0.00000 -0.00038 0.00070 0.00032 2.05100 R40 2.65188 0.00002 0.00005 -0.00003 0.00002 2.65191 R41 2.04926 0.00000 -0.00032 0.00058 0.00026 2.04952 R42 2.65296 0.00007 0.00008 -0.00009 -0.00001 2.65295 R43 2.69264 -0.00005 -0.00016 0.00020 0.00004 2.69269 R44 2.61562 -0.00012 -0.00006 -0.00005 -0.00011 2.61551 R45 2.04965 0.00000 -0.00031 0.00058 0.00027 2.04991 R46 2.04939 -0.00004 -0.00029 0.00046 0.00017 2.04956 A1 1.54915 -0.00011 0.00004 -0.00034 -0.00030 1.54886 A2 1.89420 -0.00004 0.00054 -0.00114 -0.00060 1.89360 A3 1.78254 -0.00003 -0.00063 0.00129 0.00067 1.78320 A4 1.77501 -0.00016 -0.00079 0.00147 0.00068 1.77569 A5 1.91568 0.00003 0.00049 -0.00096 -0.00047 1.91521 A6 2.10502 -0.00006 -0.00013 0.00006 -0.00007 2.10496 A7 2.25450 0.00003 -0.00037 0.00092 0.00055 2.25505 A8 1.95375 -0.00005 -0.00011 -0.00000 -0.00011 1.95364 A9 2.02175 0.00015 0.00085 -0.00161 -0.00076 2.02099 A10 2.14686 -0.00006 -0.00039 0.00077 0.00038 2.14725 A11 2.11454 -0.00009 -0.00047 0.00083 0.00037 2.11490 A12 1.92966 0.00000 0.00007 -0.00019 -0.00011 1.92955 A13 2.21841 -0.00004 0.00004 -0.00013 -0.00009 2.21833 A14 2.13511 0.00004 -0.00012 0.00032 0.00020 2.13530 A15 1.94516 0.00003 -0.00015 0.00036 0.00021 1.94537 A16 1.88029 0.00009 0.00046 -0.00014 0.00031 1.88060 A17 1.91252 -0.00010 -0.00030 -0.00001 -0.00031 1.91221 A18 1.92684 0.00003 0.00055 -0.00067 -0.00012 1.92672 A19 1.88668 -0.00006 -0.00022 -0.00007 -0.00029 1.88639 A20 1.91236 0.00001 -0.00035 0.00056 0.00021 1.91257 A21 1.82082 -0.00028 -0.00076 0.00036 -0.00040 1.82042 A22 1.94210 -0.00000 -0.00050 0.00016 -0.00033 1.94177 A23 1.95974 0.00001 -0.00036 -0.00064 -0.00100 1.95873 A24 1.89682 0.00036 0.00074 0.00014 0.00088 1.89770 A25 1.93282 0.00015 0.00008 0.00094 0.00102 1.93384 A26 1.90938 -0.00021 0.00076 -0.00085 -0.00009 1.90929 A27 2.09033 -0.00020 -0.00105 0.00101 -0.00004 2.09029 A28 2.11889 0.00026 0.00128 -0.00127 0.00000 2.11889 A29 2.06744 -0.00005 -0.00015 0.00025 0.00009 2.06754 A30 2.07887 0.00003 0.00041 -0.00050 -0.00009 2.07879 A31 2.12450 -0.00001 -0.00039 0.00049 0.00010 2.12460 A32 2.07838 -0.00002 0.00005 -0.00017 -0.00012 2.07827 A33 2.06747 0.00002 -0.00006 0.00017 0.00011 2.06758 A34 2.08694 0.00001 0.00026 -0.00043 -0.00017 2.08678 A35 2.12806 -0.00003 -0.00022 0.00029 0.00007 2.12813 A36 2.05811 -0.00010 -0.00012 -0.00022 -0.00035 2.05776 A37 2.07296 0.00006 0.00001 0.00026 0.00027 2.07323 A38 2.15136 0.00004 0.00012 -0.00006 0.00006 2.15142 A39 2.10991 0.00033 0.00043 0.00026 0.00069 2.11061 A40 2.05786 0.00029 0.00102 -0.00081 0.00021 2.05807 A41 2.10163 -0.00011 -0.00064 0.00085 0.00021 2.10184 A42 2.12195 -0.00017 -0.00037 -0.00002 -0.00039 2.12156 A43 2.23392 -0.00022 -0.00007 -0.00068 -0.00075 2.23317 A44 2.04260 0.00013 0.00029 0.00013 0.00042 2.04302 A45 2.00643 0.00009 -0.00024 0.00058 0.00034 2.00678 A46 1.96651 0.00009 0.00006 0.00015 0.00021 1.96673 A47 2.18601 -0.00018 -0.00017 -0.00023 -0.00040 2.18561 A48 2.12931 0.00008 0.00006 0.00006 0.00012 2.12943 A49 1.95181 -0.00001 0.00005 -0.00008 -0.00003 1.95177 A50 2.09809 0.00004 -0.00024 0.00054 0.00030 2.09839 A51 2.23324 -0.00003 0.00020 -0.00046 -0.00025 2.23299 A52 2.00334 0.00009 -0.00004 0.00031 0.00027 2.00361 A53 2.09751 -0.00004 0.00013 -0.00039 -0.00026 2.09725 A54 2.18233 -0.00006 -0.00009 0.00008 -0.00002 2.18231 A55 2.12060 -0.00002 -0.00024 0.00037 0.00013 2.12074 A56 2.08564 0.00003 0.00014 -0.00016 -0.00002 2.08562 A57 2.07694 -0.00001 0.00010 -0.00021 -0.00011 2.07683 A58 2.10751 0.00006 -0.00003 0.00014 0.00011 2.10762 A59 2.10321 -0.00002 0.00012 -0.00028 -0.00015 2.10306 A60 2.07246 -0.00003 -0.00009 0.00014 0.00004 2.07250 A61 2.09079 -0.00002 -0.00016 0.00026 0.00010 2.09089 A62 2.10121 0.00002 -0.00007 0.00015 0.00008 2.10129 A63 2.09119 0.00000 0.00023 -0.00041 -0.00018 2.09101 A64 2.09272 -0.00002 0.00027 -0.00053 -0.00026 2.09246 A65 2.09444 -0.00032 -0.00023 -0.00002 -0.00026 2.09419 A66 2.09602 0.00034 -0.00004 0.00055 0.00052 2.09653 A67 2.09082 0.00005 -0.00018 0.00041 0.00024 2.09106 A68 2.09048 -0.00002 0.00024 -0.00045 -0.00022 2.09026 A69 2.10188 -0.00003 -0.00006 0.00004 -0.00002 2.10186 A70 2.10759 -0.00005 0.00000 -0.00008 -0.00008 2.10751 A71 2.07572 -0.00002 0.00020 -0.00046 -0.00026 2.07546 A72 2.09988 0.00007 -0.00020 0.00054 0.00034 2.10022 A73 3.12569 0.00138 0.00640 0.01539 0.02179 3.14748 A74 3.14145 0.00001 0.00012 -0.00010 0.00002 3.14147 D1 -0.01668 0.00011 0.00171 0.00147 0.00318 -0.01350 D2 3.06982 0.00004 0.00093 0.00087 0.00180 3.07161 D3 0.00793 -0.00012 -0.00192 -0.00124 -0.00316 0.00477 D4 3.13930 -0.00003 -0.00030 -0.00083 -0.00113 3.13817 D5 -2.98614 -0.00006 -0.00172 0.00367 0.00194 -2.98420 D6 -0.94392 0.00020 -0.00152 0.00412 0.00259 -0.94133 D7 1.20301 -0.00007 -0.00116 0.00266 0.00150 1.20451 D8 0.00272 0.00006 0.00053 0.00048 0.00101 0.00373 D9 3.13499 -0.00000 0.00025 -0.00056 -0.00030 3.13469 D10 -0.01160 -0.00004 -0.00043 -0.00024 -0.00068 -0.01227 D11 3.13329 -0.00001 0.00051 -0.00109 -0.00058 3.13271 D12 -0.01378 0.00003 0.00009 0.00031 0.00040 -0.01338 D13 -3.03191 0.00003 0.00019 0.00010 0.00029 -3.03162 D14 0.00687 -0.00006 -0.00039 -0.00050 -0.00089 0.00598 D15 -3.12559 0.00000 -0.00012 0.00052 0.00040 -3.12519 D16 0.01688 0.00000 0.00024 -0.00006 0.00019 0.01707 D17 -3.12782 -0.00002 -0.00064 0.00074 0.00009 -3.12773 D18 3.02133 0.00000 0.00016 0.00008 0.00024 3.02157 D19 -0.12338 -0.00002 -0.00073 0.00088 0.00015 -0.12323 D20 1.72259 0.00010 0.00087 -0.00037 0.00050 1.72309 D21 -0.39368 -0.00001 -0.00002 0.00033 0.00032 -0.39336 D22 -2.47311 -0.00002 0.00030 -0.00024 0.00006 -2.47305 D23 -1.26894 0.00010 0.00092 -0.00047 0.00046 -1.26848 D24 2.89798 -0.00002 0.00003 0.00024 0.00027 2.89825 D25 0.81855 -0.00002 0.00036 -0.00034 0.00002 0.81856 D26 0.02094 -0.00007 -0.00099 -0.00128 -0.00227 0.01867 D27 -3.06759 0.00000 -0.00023 -0.00069 -0.00092 -3.06851 D28 -0.01515 -0.00002 -0.00051 0.00033 -0.00018 -0.01533 D29 3.13102 0.00001 -0.00011 0.00103 0.00092 3.13194 D30 1.19170 -0.00010 -0.00125 0.00204 0.00078 1.19248 D31 -0.88162 -0.00012 -0.00063 0.00159 0.00096 -0.88066 D32 -2.97943 -0.00018 -0.00209 0.00197 -0.00012 -2.97955 D33 -3.00257 0.00006 -0.00041 0.00164 0.00123 -3.00134 D34 1.20730 0.00004 0.00021 0.00120 0.00141 1.20871 D35 -0.89051 -0.00002 -0.00125 0.00158 0.00033 -0.89018 D36 -0.91103 0.00004 -0.00065 0.00188 0.00123 -0.90980 D37 -2.98435 0.00002 -0.00003 0.00144 0.00141 -2.98294 D38 1.20102 -0.00004 -0.00149 0.00182 0.00033 1.20135 D39 -0.08120 -0.00008 -0.00090 -0.00309 -0.00399 -0.08520 D40 -3.09836 -0.00014 -0.00157 -0.00301 -0.00458 -3.10294 D41 1.91415 -0.00022 -0.00166 -0.00249 -0.00415 1.91001 D42 -1.10300 -0.00027 -0.00233 -0.00241 -0.00474 -1.10774 D43 -2.25674 0.00006 -0.00063 -0.00178 -0.00241 -2.25915 D44 1.00929 0.00001 -0.00131 -0.00170 -0.00300 1.00629 D45 0.21016 -0.00004 0.00020 -0.00055 -0.00035 0.20981 D46 -2.95571 -0.00004 -0.00061 0.00107 0.00046 -2.95525 D47 -1.81749 0.00021 0.00132 -0.00120 0.00012 -1.81737 D48 1.29982 0.00021 0.00051 0.00042 0.00093 1.30075 D49 2.37539 -0.00020 -0.00013 -0.00141 -0.00155 2.37384 D50 -0.79048 -0.00019 -0.00095 0.00020 -0.00074 -0.79122 D51 -3.03863 -0.00002 -0.00104 0.00140 0.00036 -3.03827 D52 0.04511 -0.00007 0.00051 -0.00227 -0.00176 0.04334 D53 -0.01782 0.00005 -0.00029 0.00121 0.00092 -0.01690 D54 3.06591 0.00000 0.00126 -0.00246 -0.00120 3.06471 D55 -0.01066 -0.00006 0.00076 -0.00123 -0.00047 -0.01113 D56 3.06775 0.00002 0.00084 -0.00086 -0.00002 3.06773 D57 -3.02940 -0.00010 0.00016 -0.00120 -0.00104 -3.03044 D58 0.04901 -0.00002 0.00024 -0.00084 -0.00060 0.04842 D59 -3.13825 -0.00002 0.00039 -0.00117 -0.00078 -3.13902 D60 -0.03756 -0.00003 -0.00004 -0.00036 -0.00040 -0.03795 D61 0.05966 0.00003 -0.00110 0.00238 0.00128 0.06094 D62 -3.12284 0.00001 -0.00153 0.00319 0.00166 -3.12118 D63 -3.12124 -0.00003 -0.00004 -0.00008 -0.00011 -3.12136 D64 0.06080 0.00001 -0.00004 0.00046 0.00042 0.06123 D65 0.06170 -0.00001 0.00040 -0.00091 -0.00051 0.06119 D66 -3.03944 0.00003 0.00040 -0.00037 0.00003 -3.03941 D67 -0.03027 0.00004 -0.00045 0.00131 0.00086 -0.02941 D68 3.06891 0.00000 -0.00045 0.00076 0.00031 3.06922 D69 3.05218 0.00007 0.00028 -0.00014 0.00014 3.05232 D70 -0.02466 -0.00002 0.00014 -0.00045 -0.00032 -0.02498 D71 0.03497 0.00004 0.00022 0.00076 0.00097 0.03594 D72 3.11661 -0.00003 -0.00063 0.00010 -0.00053 3.11608 D73 -3.08277 0.00003 0.00101 -0.00083 0.00018 -3.08259 D74 -0.00113 -0.00004 0.00016 -0.00149 -0.00133 -0.00245 D75 0.00215 0.00010 0.00185 0.00082 0.00267 0.00482 D76 3.13890 0.00007 0.00143 0.00008 0.00151 3.14041 D77 -3.12824 0.00001 0.00008 0.00037 0.00044 -3.12780 D78 0.00851 -0.00002 -0.00034 -0.00037 -0.00071 0.00780 D79 -3.10559 0.00001 -0.00121 0.00221 0.00100 -3.10458 D80 0.03362 0.00001 -0.00125 0.00241 0.00116 0.03478 D81 0.04109 0.00004 -0.00077 0.00298 0.00222 0.04330 D82 -3.10289 0.00005 -0.00081 0.00318 0.00237 -3.10052 D83 3.14052 0.00000 -0.00013 0.00030 0.00017 3.14069 D84 0.00286 0.00001 -0.00021 0.00055 0.00034 0.00321 D85 0.00131 -0.00000 -0.00009 0.00010 0.00001 0.00132 D86 -3.13635 0.00000 -0.00017 0.00035 0.00019 -3.13617 D87 -3.14055 -0.00000 0.00011 -0.00030 -0.00019 -3.14074 D88 0.00127 -0.00000 0.00009 -0.00033 -0.00023 0.00104 D89 -0.00129 0.00000 0.00007 -0.00010 -0.00003 -0.00133 D90 3.14053 -0.00000 0.00005 -0.00013 -0.00008 3.14045 D91 -0.00053 0.00000 0.00004 -0.00003 0.00001 -0.00052 D92 -3.14062 0.00000 -0.00000 0.00007 0.00006 -3.14056 D93 3.13719 -0.00000 0.00012 -0.00028 -0.00016 3.13703 D94 -0.00290 -0.00000 0.00007 -0.00018 -0.00011 -0.00301 D95 -0.00028 -0.00000 0.00003 -0.00004 -0.00000 -0.00028 D96 -3.14071 -0.00000 0.00002 -0.00008 -0.00005 -3.14076 D97 3.13982 -0.00000 0.00008 -0.00013 -0.00006 3.13976 D98 -0.00061 -0.00000 0.00007 -0.00017 -0.00011 -0.00072 D99 0.00029 -0.00000 -0.00005 0.00003 -0.00002 0.00027 D100 -3.14119 0.00000 -0.00001 0.00003 0.00002 -3.14117 D101 3.14073 0.00000 -0.00005 0.00007 0.00003 3.14076 D102 -0.00076 0.00000 0.00000 0.00007 0.00007 -0.00069 D103 0.00050 0.00000 0.00000 0.00004 0.00004 0.00054 D104 -3.14132 0.00000 0.00002 0.00006 0.00008 -3.14124 D105 -3.14120 -0.00000 -0.00004 0.00004 -0.00000 -3.14120 D106 0.00016 0.00000 -0.00003 0.00007 0.00004 0.00021 Item Value Threshold Converged? Maximum Force 0.001377 0.000002 NO RMS Force 0.000144 0.000001 NO Maximum Displacement 0.035601 0.000006 NO RMS Displacement 0.003664 0.000004 NO Predicted change in Energy=-1.900919D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.188283 5.353654 7.779629 2 9 0 0.036969 7.358990 1.077435 3 9 0 2.832930 10.163258 4.825343 4 8 0 2.574092 5.931791 5.055466 5 1 0 1.624010 5.751209 5.057159 6 7 0 4.939831 6.186050 1.637963 7 7 0 4.791084 8.225894 2.634490 8 7 0 4.641342 7.227882 3.548865 9 7 0 1.778364 7.733742 8.789347 10 7 0 0.069257 9.112434 16.072926 11 6 0 4.970196 7.540828 1.514597 12 6 0 4.720864 6.028872 2.932357 13 6 0 4.283800 7.529671 4.913733 14 6 0 2.765661 7.331472 5.159614 15 6 0 1.974370 8.095083 4.051252 16 6 0 1.291387 7.377010 3.067742 17 6 0 0.696415 8.065765 2.019342 18 6 0 0.722402 9.459833 1.942332 19 6 0 1.426168 10.146112 2.908379 20 6 0 2.049522 9.481806 3.929731 21 6 0 2.377054 7.851225 6.485785 22 6 0 2.094527 7.132206 7.630140 23 6 0 1.814363 5.509263 9.421910 24 6 0 1.631152 6.849227 9.790010 25 6 0 1.296898 7.312871 11.139369 26 6 0 1.179736 6.418671 12.213778 27 6 0 0.864217 6.873950 13.482816 28 6 0 0.659146 8.244978 13.700897 29 6 0 0.774996 9.148321 12.632518 30 6 0 1.090835 8.681872 11.368275 31 6 0 0.335273 8.718013 15.005394 32 1 0 5.138777 8.043271 0.571827 33 1 0 4.616490 5.095921 3.467108 34 1 0 1.259964 6.294191 3.071347 35 1 0 0.158422 9.951921 1.151435 36 1 0 2.321370 8.929228 6.596483 37 1 0 1.735364 4.630746 10.048077 38 1 0 1.338967 5.355389 12.065309 39 1 0 0.776052 6.177468 14.309499 40 1 0 0.616432 10.207731 12.803485 41 1 0 1.182797 9.372245 10.536862 42 1 0 4.568450 8.561711 5.110944 43 1 0 4.826770 6.864223 5.590031 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.319080 0.000000 3 F 5.681167 5.452351 0.000000 4 O 2.811434 4.929363 4.245617 0.000000 5 H 2.808611 4.576228 4.580545 0.967093 0.000000 6 N 6.781148 5.072281 5.515125 4.164216 4.782746 7 N 6.441800 5.077160 3.519600 4.004882 4.692946 8 N 5.237327 5.227371 3.676436 2.867615 3.682364 9 N 2.617706 7.914953 4.767387 4.221621 4.228887 10 N 9.348661 15.097693 11.629713 11.737765 11.621626 11 C 7.195374 4.955896 4.733507 4.568158 5.191286 12 C 5.510529 5.210453 4.923498 3.020868 3.765951 13 C 4.164085 5.725547 3.008092 2.344442 3.202808 14 C 3.333109 4.910265 2.852239 1.416564 1.952203 15 C 4.632709 3.624768 2.369323 2.459257 2.574557 16 C 5.205793 2.352702 3.637127 2.772190 2.590685 17 C 6.539276 1.349663 4.103390 4.159034 3.930132 18 C 7.285846 2.373059 3.641550 5.056425 4.926351 19 C 6.875868 3.612517 2.377820 4.867054 4.896077 20 C 5.646468 4.085622 1.371213 3.760991 3.920396 21 C 2.819136 5.913420 2.882774 2.401846 2.649172 22 C 1.787284 6.871893 4.195164 2.880959 2.957831 23 C 1.691483 8.729884 6.620088 4.452140 4.375594 24 C 2.566858 8.871879 6.088923 4.913933 4.858556 25 C 3.990106 10.140615 7.095845 6.368084 6.288010 26 C 4.670450 11.234244 8.446534 7.309084 7.201394 27 C 6.049032 12.442390 9.468221 8.650524 8.534021 28 C 6.764571 12.669801 9.337054 9.152122 9.047875 29 C 6.320396 11.716071 8.137393 8.425825 8.345493 30 C 5.015955 10.428904 6.931043 7.043760 6.978771 31 C 8.183168 13.997284 10.581137 10.572437 10.460887 32 H 8.239652 5.172265 5.282393 5.580230 6.142095 33 H 4.955850 5.639506 5.541100 2.718997 3.451464 34 H 4.890226 2.570058 4.529944 2.407279 2.090648 35 H 8.318495 2.596829 4.549204 6.102324 5.920187 36 H 3.768591 6.176085 2.218436 3.379827 3.599393 37 H 2.423548 9.528917 7.687020 5.227079 5.116356 38 H 4.369027 11.244687 8.818425 7.141126 7.025104 39 H 6.731439 13.305253 10.491257 9.430294 9.300889 40 H 7.160440 12.081032 8.280434 9.063548 8.993406 41 H 4.976184 9.738936 5.997507 6.619527 6.582835 42 H 4.804030 6.184663 2.378771 3.301063 4.070816 43 H 3.746702 6.599281 3.929857 2.495946 3.432263 6 7 8 9 10 6 N 0.000000 7 N 2.275116 0.000000 8 N 2.196829 1.361812 0.000000 9 N 7.970729 6.870295 5.992928 0.000000 10 N 15.513039 14.271411 13.465051 7.607388 0.000000 11 C 1.360723 1.324974 2.084305 7.946508 15.441311 12 C 1.322160 2.218233 1.350567 6.772682 14.276566 13 C 3.600884 2.436598 1.442836 4.619441 12.033084 14 C 4.294302 3.358359 2.474554 3.783060 11.381687 15 C 4.273444 3.155662 2.849064 4.755895 12.214136 16 C 4.095583 3.627146 3.387612 5.753362 13.177257 17 C 4.656754 4.143713 4.313228 6.863951 14.106455 18 C 5.347616 4.307651 4.787550 7.139752 14.149946 19 C 5.444436 3.883931 4.389036 6.366267 13.274600 20 C 4.946523 3.281939 3.455829 5.171568 12.309145 21 C 5.730795 4.560745 3.760460 2.382987 9.941320 22 C 6.700534 5.781357 4.811676 1.343714 8.905260 23 C 8.415249 7.893669 6.740780 2.312950 7.763005 24 C 8.822870 7.942408 6.939489 1.343639 6.858327 25 C 10.238037 9.239909 8.295076 2.435477 5.393098 26 C 11.226766 10.395703 9.365802 3.716785 4.835550 27 C 12.545293 11.616119 10.633688 4.858349 3.514462 28 C 12.964483 11.812648 10.952448 5.063332 2.593640 29 C 12.124402 10.813898 10.057309 4.216366 3.512230 30 C 10.757457 9.496250 8.709957 2.832405 4.833502 31 C 14.363182 13.158104 12.329427 6.456822 1.168741 32 H 2.150696 2.099719 3.126508 8.883457 16.344026 33 H 2.153765 3.243527 2.133673 6.583258 13.989865 34 H 3.950659 4.048595 3.540271 5.919169 13.356696 35 H 6.105765 5.161412 5.767549 8.116787 14.945353 36 H 6.242458 4.721393 4.191040 2.555914 9.742102 37 H 9.133323 8.787706 7.578230 3.348856 7.691570 38 H 11.062810 10.444963 9.324255 4.072046 5.638132 39 H 13.338102 12.514886 11.481946 5.822259 3.496178 40 H 12.630700 11.169774 10.522708 4.856337 3.491177 41 H 10.171409 8.762497 8.086528 2.468441 5.652917 42 H 4.224131 2.509016 2.055359 4.690497 11.862170 43 H 4.011427 3.254327 2.081584 4.503828 11.729428 11 12 13 14 15 11 C 0.000000 12 C 2.087635 0.000000 13 C 3.467764 2.523741 0.000000 14 C 4.264968 3.237322 1.550640 0.000000 15 C 3.964440 3.614468 2.529235 1.561317 0.000000 16 C 3.996590 3.687427 3.519308 2.559588 1.396204 17 C 4.335381 4.602034 4.640498 3.831745 2.400559 18 C 4.680736 5.360908 5.023774 4.365287 2.806690 19 C 4.614138 5.273259 4.362714 3.845062 2.411101 20 C 4.258004 4.478121 3.125873 2.578643 1.394064 21 C 5.615465 4.630472 2.492073 1.476445 2.479632 22 C 6.770252 5.494011 3.511376 2.567806 3.708101 23 C 8.752836 7.129659 5.523027 4.732080 5.962888 24 C 8.950418 7.566155 5.592640 4.791685 5.882457 25 C 10.304432 8.984834 6.908483 6.157523 7.163256 26 C 11.406108 9.941645 8.010006 7.287633 8.370701 27 C 12.670519 11.264993 9.249470 8.549884 9.574864 28 C 12.945536 11.720500 9.532263 8.844514 9.740017 29 C 11.991326 10.926754 8.631997 7.944053 8.728456 30 C 10.651122 9.559301 7.292716 6.570852 7.393496 31 C 14.313276 13.123380 10.901589 10.235657 11.093598 32 H 1.081519 3.131222 4.454987 5.214031 4.703461 33 H 3.148807 1.080394 2.850710 3.359737 4.039430 34 H 4.212291 3.473837 3.750250 2.775596 2.171128 35 H 5.394296 6.275179 6.086125 5.452517 3.892872 36 H 5.896566 5.253137 2.939649 2.194268 2.700816 37 H 9.578778 7.842285 6.423378 5.679129 6.929694 38 H 11.370114 9.762255 8.033965 7.323182 8.493220 39 H 13.533629 12.042549 10.119940 9.434547 10.504516 40 H 12.389779 11.478170 9.103284 8.445165 9.105430 41 H 9.954886 9.029095 6.680635 5.965318 6.657393 42 H 3.759961 3.344359 1.088588 2.183095 2.840764 43 H 4.133706 2.787877 1.093169 2.156792 3.466850 16 17 18 19 20 16 C 0.000000 17 C 1.388350 0.000000 18 C 2.434839 1.396435 0.000000 19 C 2.776957 2.377135 1.378228 0.000000 20 C 2.397490 2.735993 2.389871 1.368589 0.000000 21 C 3.617537 4.776996 5.095926 4.355287 3.049505 22 C 4.639013 5.857244 6.296962 5.641397 4.383568 23 C 6.643601 7.910975 8.528978 8.004821 6.782361 24 C 6.751510 7.920668 8.320285 7.633369 6.438041 25 C 8.071885 9.170732 9.461765 8.705928 7.566347 26 C 9.196785 10.337942 10.721960 10.027213 8.874951 27 C 10.435963 11.526483 11.827497 11.083391 9.973329 28 C 10.687240 11.682989 11.821325 10.985494 9.946787 29 C 9.741106 10.668533 10.694853 9.796861 8.801939 30 C 8.404864 9.377511 9.465166 8.592223 7.542606 31 C 12.050726 13.007437 13.089834 12.229771 11.233537 32 H 4.634210 4.672299 4.836248 4.864656 4.784182 33 H 4.052058 5.126694 6.044220 5.999564 5.102875 34 H 1.083280 2.136066 3.403665 3.858948 3.394276 35 H 3.403822 2.144827 1.088918 2.175256 3.393552 36 H 3.990271 4.933180 4.949683 3.985512 2.736934 37 H 7.514264 8.794280 9.489429 9.027190 7.814450 38 H 9.222008 10.424993 10.940808 10.334796 9.149854 39 H 11.317314 12.434628 12.795454 12.089597 10.967222 40 H 10.161360 10.995097 10.887388 9.928373 9.017994 41 H 7.731786 8.630852 8.607298 7.671497 6.664638 42 H 4.039472 4.979620 5.063478 4.151573 2.930330 43 H 4.373081 5.590470 6.073610 5.433798 4.161904 21 22 23 24 25 21 C 0.000000 22 C 1.380709 0.000000 23 C 3.797662 2.433695 0.000000 24 C 3.532460 2.227068 1.401630 0.000000 25 C 4.807536 3.603268 2.543706 1.465422 0.000000 26 C 6.024589 4.728183 3.004048 2.502760 1.402738 27 C 7.225108 5.986165 4.388178 3.771686 2.423140 28 C 7.427253 6.336614 5.208493 4.264734 2.799460 29 C 6.483160 5.552447 4.962966 3.754822 2.422964 30 C 5.116937 4.169235 3.791738 2.478195 1.403219 31 C 8.803631 7.746234 6.607502 5.689631 4.224369 32 H 6.529846 7.740625 9.787588 9.934992 11.267939 33 H 4.660385 5.276133 6.594120 7.208704 8.648592 34 H 3.915435 4.709709 6.422859 6.751761 8.132162 35 H 6.147401 7.326180 9.533106 9.296269 10.393245 36 H 1.085101 2.085472 4.465003 3.873167 4.929500 37 H 4.844912 3.497530 1.081720 2.235870 2.928645 38 H 6.199831 4.837218 2.690212 2.737501 2.165841 39 H 8.159361 6.874863 5.041143 4.648467 3.407366 40 H 6.968948 6.197348 5.911488 4.624958 3.407716 41 H 4.488984 3.781278 4.069967 2.669163 2.148734 42 H 2.682760 3.809217 5.957085 5.783942 6.971698 43 H 2.788846 3.420382 5.059032 5.277502 6.592150 26 27 28 29 30 26 C 0.000000 27 C 1.384662 0.000000 28 C 2.412040 1.403329 0.000000 29 C 2.791084 2.429760 1.403882 0.000000 30 C 2.417614 2.791276 2.412127 1.384066 0.000000 31 C 3.713922 2.449203 1.424910 2.451339 3.714945 32 H 12.403561 13.650377 13.873725 12.873382 11.548027 33 H 9.490267 10.842294 11.415234 10.732369 9.365774 34 H 9.143630 10.435105 10.823765 9.989857 8.635313 35 H 11.657717 12.729297 12.674911 11.525676 10.337613 36 H 6.257813 7.332738 7.328294 6.234821 4.934106 37 H 2.862806 4.193840 5.250144 5.292459 4.309288 38 H 1.085341 2.130901 3.389251 3.876354 3.407772 39 H 2.147834 1.084558 2.158394 3.411486 3.875814 40 H 3.875828 3.411302 2.158604 1.084768 2.147820 41 H 3.396418 3.875773 3.399420 2.146675 1.084583 42 H 8.156363 9.309035 9.443002 8.444435 7.159780 43 H 7.574523 8.831646 9.222891 8.439822 7.116823 31 32 33 34 35 31 C 0.000000 32 H 15.226844 0.000000 33 H 12.828890 4.164410 0.000000 34 H 12.212758 4.934781 3.585909 0.000000 35 H 13.909924 5.364962 6.986949 4.275330 0.000000 36 H 8.642858 6.709633 5.454796 4.527315 5.947503 37 H 6.575789 10.631456 7.199057 7.188033 10.485795 38 H 4.578071 12.400137 9.205354 9.043171 11.901027 39 H 2.670754 14.534037 11.553188 11.249172 13.702650 40 H 2.673334 13.219302 11.370971 10.509254 11.663853 41 H 4.595007 10.803605 8.947548 8.075536 9.458943 42 H 10.763102 4.604088 3.836170 4.499742 6.087589 43 H 10.595242 5.164288 2.770904 4.403500 7.143423 36 37 38 39 40 36 H 0.000000 37 H 5.543812 0.000000 38 H 6.606474 2.179786 0.000000 39 H 8.333716 4.633827 2.455417 0.000000 40 H 6.562641 6.320367 4.961066 4.305413 0.000000 41 H 4.125434 4.798547 4.300659 4.960326 2.481206 42 H 2.718688 6.917669 8.311033 10.231341 8.803580 43 H 3.399150 5.866804 7.508034 9.638936 8.996661 41 42 43 41 H 0.000000 42 H 6.446721 0.000000 43 H 6.636254 1.782616 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): 0.3454353 0.0570039 0.0543029 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 2809.7519659413 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 : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ 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-32963.chk" B after Tr= 0.004057 -0.002296 0.002181 Rot= 1.000000 0.000073 0.000005 -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= 36918192. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 452. Iteration 1 A*A^-1 deviation from orthogonality is 2.32D-15 for 2416 2261. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 452. Iteration 1 A^-1*A deviation from orthogonality is 2.19D-15 for 1699 219. Error on total polarization charges = 0.00867 SCF Done: E(RM06L) = -1754.61364245 A.U. after 11 cycles NFock= 11 Conv=0.23D-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 -0.000032778 -0.000105494 -0.000043488 2 9 0.000059340 0.000057844 0.000123967 3 9 -0.000090732 0.000038394 -0.000164787 4 8 -0.000141145 -0.000301223 -0.000038736 5 1 0.000173044 0.000013814 -0.000051103 6 7 -0.000043370 -0.000314648 0.000066575 7 7 -0.000000895 0.000389815 0.000085672 8 7 0.000075299 -0.000026605 -0.000210069 9 7 0.000004431 0.000029882 -0.000187622 10 7 0.000006316 -0.000218793 0.000126619 11 6 -0.000036373 -0.000156953 0.000462254 12 6 0.000007549 -0.000096932 -0.000309355 13 6 0.000063686 0.000104888 -0.000075158 14 6 0.000204679 0.000369865 -0.000039791 15 6 -0.000216412 -0.000288351 -0.000074186 16 6 0.000058198 0.000017889 0.000059335 17 6 -0.000054594 -0.000287936 -0.000177994 18 6 0.000033656 0.000400814 0.000006658 19 6 0.000011126 -0.000338649 0.000059190 20 6 0.000018173 0.000494535 0.000034338 21 6 -0.000032249 0.000084143 0.000068381 22 6 -0.000006286 0.000139180 0.000120431 23 6 -0.000025835 0.000022483 0.000185105 24 6 0.000027723 -0.000217240 -0.000017190 25 6 -0.000006231 -0.000042320 0.000020844 26 6 0.000013247 -0.000129960 0.000060293 27 6 0.000014154 -0.000126120 -0.000012952 28 6 0.000000007 -0.000256491 0.000176279 29 6 -0.000008490 0.000156135 -0.000041436 30 6 -0.000050358 0.000166529 0.000053801 31 6 -0.000010486 0.000474021 -0.000321222 32 1 -0.000034499 -0.000059277 0.000153717 33 1 0.000041463 0.000077372 -0.000076860 34 1 0.000014438 0.000070585 0.000008682 35 1 0.000027108 -0.000048718 0.000071503 36 1 0.000005961 -0.000136605 0.000015656 37 1 0.000002203 0.000091254 -0.000047556 38 1 -0.000007556 0.000106769 0.000013883 39 1 0.000008725 0.000048335 -0.000083185 40 1 0.000012280 -0.000075073 -0.000024006 41 1 -0.000010739 -0.000057576 0.000082552 42 1 0.000003027 -0.000128579 0.000018579 43 1 -0.000076804 0.000058997 -0.000077619 ------------------------------------------------------------------- Cartesian Forces: Max 0.000494535 RMS 0.000146648 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000558352 RMS 0.000103322 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= -1.34D-05 DEPred=-1.90D-05 R= 7.04D-01 TightC=F SS= 1.41D+00 RLast= 2.61D-02 DXNew= 5.8228D-01 7.8237D-02 Trust test= 7.04D-01 RLast= 2.61D-02 DXMaxT set to 3.46D-01 ITU= 1 0 1 0 -1 1 0 Eigenvalues --- 0.00358 0.00907 0.01060 0.01136 0.01175 Eigenvalues --- 0.01337 0.01475 0.01567 0.01681 0.01692 Eigenvalues --- 0.01756 0.01800 0.01827 0.02005 0.02044 Eigenvalues --- 0.02048 0.02107 0.02122 0.02124 0.02131 Eigenvalues --- 0.02164 0.02172 0.02174 0.02178 0.02183 Eigenvalues --- 0.02209 0.02212 0.02217 0.02267 0.02292 Eigenvalues --- 0.02322 0.02426 0.02444 0.02478 0.02561 Eigenvalues --- 0.03412 0.04672 0.05484 0.06607 0.07108 Eigenvalues --- 0.07393 0.08217 0.09301 0.12616 0.14098 Eigenvalues --- 0.15618 0.15982 0.15992 0.16000 0.16000 Eigenvalues --- 0.16000 0.16002 0.16006 0.16015 0.16076 Eigenvalues --- 0.16409 0.17239 0.18902 0.22029 0.22152 Eigenvalues --- 0.22462 0.22951 0.23430 0.23521 0.23658 Eigenvalues --- 0.23746 0.23968 0.24608 0.24904 0.24941 Eigenvalues --- 0.24987 0.24998 0.25181 0.25375 0.26006 Eigenvalues --- 0.26342 0.26457 0.27788 0.31104 0.32045 Eigenvalues --- 0.34153 0.34277 0.34817 0.34886 0.34954 Eigenvalues --- 0.35049 0.35140 0.35170 0.35283 0.35406 Eigenvalues --- 0.35592 0.35679 0.35880 0.36255 0.37005 Eigenvalues --- 0.39712 0.41410 0.41591 0.41957 0.42280 Eigenvalues --- 0.43454 0.43650 0.44146 0.45113 0.45225 Eigenvalues --- 0.46066 0.46152 0.46681 0.46739 0.48211 Eigenvalues --- 0.48758 0.49292 0.50726 0.51061 0.51794 Eigenvalues --- 0.53062 0.53611 0.54003 0.55215 0.56091 Eigenvalues --- 0.58704 0.64467 1.22391 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 7 6 5 4 RFO step: Lambda=-1.18841103D-05. DidBck=F Rises=F RFO-DIIS coefs: 0.82685 0.11502 0.17668 -0.11855 Iteration 1 RMS(Cart)= 0.00661111 RMS(Int)= 0.00001109 Iteration 2 RMS(Cart)= 0.00002160 RMS(Int)= 0.00000053 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000053 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.37748 0.00011 -0.00013 0.00062 0.00048 3.37796 R2 3.19644 0.00007 -0.00014 0.00061 0.00047 3.19691 R3 2.55049 -0.00015 0.00014 -0.00054 -0.00040 2.55009 R4 2.59122 -0.00014 0.00013 -0.00074 -0.00061 2.59061 R5 1.82754 -0.00017 0.00001 -0.00006 -0.00005 1.82749 R6 2.67692 0.00029 -0.00015 0.00079 0.00064 2.67756 R7 2.57139 0.00009 -0.00002 0.00010 0.00008 2.57147 R8 2.49852 -0.00042 0.00001 -0.00042 -0.00040 2.49812 R9 2.57345 -0.00021 -0.00012 0.00008 -0.00004 2.57341 R10 2.50384 -0.00007 0.00003 -0.00014 -0.00010 2.50373 R11 2.55220 0.00018 -0.00003 0.00027 0.00025 2.55245 R12 2.72657 -0.00012 0.00005 -0.00029 -0.00024 2.72633 R13 2.53925 -0.00010 0.00011 -0.00038 -0.00027 2.53898 R14 2.53911 0.00013 -0.00003 0.00027 0.00024 2.53935 R15 2.20860 0.00004 0.00000 0.00000 0.00001 2.20861 R16 2.04377 -0.00017 0.00002 -0.00020 -0.00017 2.04360 R17 2.04165 -0.00011 0.00004 -0.00014 -0.00010 2.04155 R18 2.93029 -0.00004 0.00004 -0.00016 -0.00012 2.93017 R19 2.05713 -0.00012 0.00009 -0.00020 -0.00012 2.05702 R20 2.06579 -0.00012 0.00003 -0.00014 -0.00011 2.06568 R21 2.95046 0.00017 -0.00021 0.00068 0.00047 2.95093 R22 2.79008 0.00013 0.00002 0.00009 0.00011 2.79019 R23 2.63844 -0.00007 0.00007 -0.00021 -0.00013 2.63831 R24 2.63440 0.00037 -0.00029 0.00085 0.00056 2.63496 R25 2.62360 0.00001 -0.00000 0.00004 0.00004 2.62364 R26 2.04710 -0.00007 0.00000 -0.00005 -0.00004 2.04706 R27 2.63888 0.00018 -0.00013 0.00050 0.00036 2.63924 R28 2.60447 -0.00017 0.00021 -0.00078 -0.00056 2.60391 R29 2.05776 -0.00009 0.00005 -0.00017 -0.00012 2.05764 R30 2.58626 -0.00020 0.00016 -0.00057 -0.00041 2.58585 R31 2.60916 0.00007 0.00008 0.00004 0.00012 2.60928 R32 2.05054 -0.00013 0.00009 -0.00027 -0.00018 2.05036 R33 2.64870 -0.00013 0.00009 -0.00047 -0.00037 2.64832 R34 2.04415 -0.00010 0.00005 -0.00015 -0.00011 2.04405 R35 2.76925 0.00006 -0.00002 0.00013 0.00010 2.76935 R36 2.65079 0.00002 -0.00000 0.00003 0.00002 2.65081 R37 2.65170 0.00011 -0.00008 0.00022 0.00015 2.65185 R38 2.61663 -0.00007 0.00008 -0.00020 -0.00012 2.61651 R39 2.05100 -0.00011 0.00003 -0.00011 -0.00008 2.05092 R40 2.65191 0.00008 -0.00005 0.00015 0.00010 2.65201 R41 2.04952 -0.00009 0.00003 -0.00010 -0.00007 2.04944 R42 2.65295 0.00002 -0.00001 0.00004 0.00003 2.65298 R43 2.69269 -0.00009 0.00005 -0.00017 -0.00012 2.69257 R44 2.61551 -0.00010 0.00007 -0.00021 -0.00014 2.61537 R45 2.04991 -0.00008 0.00002 -0.00007 -0.00005 2.04986 R46 2.04956 -0.00010 0.00005 -0.00016 -0.00011 2.04946 A1 1.54886 0.00000 0.00013 -0.00026 -0.00013 1.54873 A2 1.89360 0.00004 0.00000 -0.00011 -0.00011 1.89349 A3 1.78320 -0.00026 -0.00019 -0.00020 -0.00039 1.78281 A4 1.77569 -0.00043 -0.00018 -0.00045 -0.00063 1.77506 A5 1.91521 0.00022 0.00011 0.00016 0.00027 1.91548 A6 2.10496 -0.00015 0.00006 -0.00043 -0.00037 2.10459 A7 2.25505 -0.00008 -0.00017 0.00021 0.00004 2.25509 A8 1.95364 0.00002 0.00013 -0.00012 0.00001 1.95365 A9 2.02099 0.00043 0.00022 0.00047 0.00068 2.02167 A10 2.14725 -0.00019 -0.00011 -0.00018 -0.00029 2.14695 A11 2.11490 -0.00024 -0.00010 -0.00029 -0.00039 2.11451 A12 1.92955 0.00004 0.00005 0.00002 0.00007 1.92962 A13 2.21833 -0.00005 -0.00004 -0.00009 -0.00014 2.21819 A14 2.13530 0.00001 -0.00000 0.00007 0.00007 2.13537 A15 1.94537 -0.00005 0.00006 -0.00002 0.00004 1.94541 A16 1.88060 0.00008 -0.00008 0.00079 0.00071 1.88132 A17 1.91221 -0.00004 -0.00005 -0.00051 -0.00056 1.91165 A18 1.92672 0.00006 0.00002 0.00048 0.00050 1.92722 A19 1.88639 -0.00003 -0.00001 -0.00059 -0.00060 1.88579 A20 1.91257 -0.00002 0.00006 -0.00018 -0.00011 1.91245 A21 1.82042 -0.00017 0.00029 -0.00123 -0.00093 1.81949 A22 1.94177 -0.00003 0.00022 -0.00073 -0.00051 1.94126 A23 1.95873 0.00006 0.00058 -0.00101 -0.00043 1.95830 A24 1.89770 0.00018 -0.00043 0.00134 0.00091 1.89861 A25 1.93384 0.00004 -0.00038 0.00115 0.00076 1.93460 A26 1.90929 -0.00007 -0.00028 0.00050 0.00021 1.90951 A27 2.09029 -0.00017 0.00038 -0.00087 -0.00049 2.08980 A28 2.11889 0.00024 -0.00043 0.00087 0.00044 2.11934 A29 2.06754 -0.00006 0.00001 0.00008 0.00009 2.06763 A30 2.07879 0.00008 -0.00011 0.00048 0.00037 2.07916 A31 2.12460 -0.00005 0.00011 -0.00037 -0.00026 2.12434 A32 2.07827 -0.00002 0.00001 -0.00014 -0.00013 2.07814 A33 2.06758 -0.00000 -0.00001 0.00010 0.00009 2.06767 A34 2.08678 0.00006 -0.00004 0.00020 0.00016 2.08694 A35 2.12813 -0.00006 0.00004 -0.00032 -0.00027 2.12786 A36 2.05776 -0.00005 0.00019 -0.00076 -0.00058 2.05719 A37 2.07323 0.00002 -0.00012 0.00041 0.00029 2.07351 A38 2.15142 0.00004 -0.00007 0.00033 0.00027 2.15169 A39 2.11061 0.00020 -0.00043 0.00182 0.00139 2.11200 A40 2.05807 0.00022 -0.00045 0.00134 0.00089 2.05896 A41 2.10184 -0.00012 0.00014 -0.00001 0.00012 2.10196 A42 2.12156 -0.00010 0.00029 -0.00132 -0.00103 2.12053 A43 2.23317 0.00008 0.00039 -0.00035 0.00004 2.23322 A44 2.04302 -0.00001 -0.00032 0.00054 0.00022 2.04324 A45 2.00678 -0.00007 -0.00008 -0.00019 -0.00026 2.00652 A46 1.96673 -0.00003 -0.00016 0.00016 -0.00000 1.96673 A47 2.18561 0.00006 0.00029 -0.00033 -0.00004 2.18557 A48 2.12943 -0.00003 -0.00007 0.00010 0.00003 2.12946 A49 1.95177 -0.00001 -0.00002 -0.00001 -0.00003 1.95175 A50 2.09839 0.00002 -0.00000 0.00007 0.00007 2.09846 A51 2.23299 -0.00001 0.00001 -0.00005 -0.00004 2.23295 A52 2.00361 0.00002 -0.00010 0.00025 0.00015 2.00376 A53 2.09725 0.00002 0.00006 -0.00018 -0.00011 2.09713 A54 2.18231 -0.00005 0.00004 -0.00007 -0.00003 2.18228 A55 2.12074 -0.00004 0.00005 -0.00011 -0.00005 2.12068 A56 2.08562 0.00003 -0.00005 0.00014 0.00009 2.08571 A57 2.07683 0.00001 -0.00001 -0.00003 -0.00004 2.07679 A58 2.10762 -0.00002 0.00000 0.00001 0.00002 2.10764 A59 2.10306 0.00001 0.00000 -0.00005 -0.00005 2.10301 A60 2.07250 0.00001 -0.00001 0.00003 0.00003 2.07253 A61 2.09089 -0.00001 0.00000 0.00001 0.00001 2.09090 A62 2.10129 -0.00002 0.00002 -0.00005 -0.00003 2.10126 A63 2.09101 0.00002 -0.00003 0.00004 0.00002 2.09103 A64 2.09246 0.00004 -0.00001 0.00000 -0.00001 2.09246 A65 2.09419 0.00011 0.00002 0.00008 0.00010 2.09428 A66 2.09653 -0.00014 -0.00001 -0.00008 -0.00009 2.09644 A67 2.09106 -0.00004 0.00001 -0.00001 -0.00000 2.09106 A68 2.09026 0.00003 -0.00002 0.00003 0.00001 2.09027 A69 2.10186 0.00001 0.00001 -0.00002 -0.00001 2.10185 A70 2.10751 0.00002 0.00000 0.00002 0.00003 2.10753 A71 2.07546 -0.00000 0.00001 -0.00010 -0.00008 2.07537 A72 2.10022 -0.00002 -0.00002 0.00007 0.00006 2.10028 A73 3.14748 -0.00056 -0.00056 -0.00676 -0.00732 3.14017 A74 3.14147 0.00002 0.00017 0.00027 0.00044 3.14191 D1 -0.01350 -0.00003 -0.00250 0.00230 -0.00020 -0.01370 D2 3.07161 -0.00003 -0.00144 0.00088 -0.00056 3.07105 D3 0.00477 0.00002 0.00257 -0.00253 0.00003 0.00480 D4 3.13817 0.00001 0.00073 -0.00064 0.00009 3.13826 D5 -2.98420 -0.00001 0.00015 0.00052 0.00067 -2.98353 D6 -0.94133 0.00009 -0.00009 0.00106 0.00097 -0.94036 D7 1.20451 0.00001 0.00012 0.00044 0.00056 1.20507 D8 0.00373 -0.00001 -0.00069 0.00069 0.00001 0.00374 D9 3.13469 0.00001 0.00001 0.00006 0.00006 3.13475 D10 -0.01227 0.00001 0.00063 -0.00061 0.00002 -0.01225 D11 3.13271 0.00002 0.00003 0.00023 0.00026 3.13297 D12 -0.01338 -0.00000 -0.00002 0.00006 0.00004 -0.01334 D13 -3.03162 0.00001 -0.00001 0.00051 0.00050 -3.03112 D14 0.00598 0.00001 0.00045 -0.00048 -0.00003 0.00595 D15 -3.12519 -0.00001 -0.00023 0.00015 -0.00008 -3.12528 D16 0.01707 -0.00000 -0.00041 0.00038 -0.00003 0.01703 D17 -3.12773 -0.00001 0.00016 -0.00042 -0.00026 -3.12799 D18 3.02157 -0.00002 -0.00039 -0.00019 -0.00058 3.02099 D19 -0.12323 -0.00002 0.00017 -0.00098 -0.00081 -0.12404 D20 1.72309 0.00007 -0.00003 0.00084 0.00081 1.72390 D21 -0.39336 -0.00001 -0.00004 -0.00027 -0.00031 -0.39367 D22 -2.47305 -0.00002 -0.00004 -0.00023 -0.00028 -2.47333 D23 -1.26848 0.00007 -0.00005 0.00141 0.00136 -1.26712 D24 2.89825 -0.00002 -0.00006 0.00031 0.00024 2.89850 D25 0.81856 -0.00002 -0.00006 0.00034 0.00028 0.81884 D26 0.01867 0.00003 0.00170 -0.00138 0.00032 0.01899 D27 -3.06851 0.00002 0.00067 -0.00000 0.00066 -3.06785 D28 -0.01533 -0.00001 0.00029 -0.00059 -0.00030 -0.01563 D29 3.13194 -0.00002 -0.00044 0.00020 -0.00023 3.13171 D30 1.19248 -0.00011 -0.00534 -0.00179 -0.00713 1.18535 D31 -0.88066 -0.00007 -0.00555 -0.00094 -0.00649 -0.88714 D32 -2.97955 -0.00012 -0.00468 -0.00312 -0.00780 -2.98735 D33 -3.00134 -0.00001 -0.00539 -0.00048 -0.00587 -3.00721 D34 1.20871 0.00003 -0.00559 0.00036 -0.00523 1.20349 D35 -0.89018 -0.00002 -0.00473 -0.00181 -0.00654 -0.89672 D36 -0.90980 -0.00001 -0.00531 -0.00077 -0.00608 -0.91588 D37 -2.98294 0.00003 -0.00551 0.00008 -0.00544 -2.98837 D38 1.20135 -0.00003 -0.00465 -0.00210 -0.00675 1.19460 D39 -0.08520 0.00002 0.00159 -0.00341 -0.00182 -0.08702 D40 -3.10294 0.00002 0.00198 -0.00420 -0.00223 -3.10517 D41 1.91001 -0.00009 0.00181 -0.00451 -0.00270 1.90731 D42 -1.10774 -0.00010 0.00220 -0.00530 -0.00310 -1.11084 D43 -2.25915 0.00003 0.00090 -0.00197 -0.00107 -2.26023 D44 1.00629 0.00002 0.00129 -0.00277 -0.00148 1.00481 D45 0.20981 -0.00003 0.00005 0.00006 0.00011 0.20992 D46 -2.95525 -0.00004 0.00006 0.00005 0.00010 -2.95515 D47 -1.81737 0.00012 -0.00043 0.00148 0.00105 -1.81632 D48 1.30075 0.00011 -0.00042 0.00147 0.00105 1.30179 D49 2.37384 -0.00009 0.00053 -0.00122 -0.00069 2.37315 D50 -0.79122 -0.00009 0.00054 -0.00123 -0.00069 -0.79192 D51 -3.03827 -0.00003 0.00024 -0.00061 -0.00037 -3.03864 D52 0.04334 -0.00002 0.00046 -0.00116 -0.00070 0.04264 D53 -0.01690 0.00000 -0.00016 0.00022 0.00005 -0.01685 D54 3.06471 0.00001 0.00005 -0.00033 -0.00028 3.06444 D55 -0.01113 0.00002 0.00009 0.00069 0.00078 -0.01035 D56 3.06773 0.00001 -0.00026 0.00078 0.00052 3.06825 D57 -3.03044 0.00002 0.00045 -0.00003 0.00042 -3.03002 D58 0.04842 0.00001 0.00010 0.00006 0.00016 0.04858 D59 -3.13902 0.00002 0.00030 -0.00009 0.00022 -3.13881 D60 -0.03795 -0.00001 0.00009 -0.00041 -0.00032 -0.03828 D61 0.06094 0.00001 0.00010 0.00045 0.00055 0.06148 D62 -3.12118 -0.00002 -0.00012 0.00012 0.00000 -3.12117 D63 -3.12136 -0.00002 -0.00015 -0.00008 -0.00023 -3.12159 D64 0.06123 -0.00000 -0.00023 0.00047 0.00024 0.06147 D65 0.06119 0.00001 0.00007 0.00025 0.00032 0.06151 D66 -3.03941 0.00003 -0.00002 0.00081 0.00079 -3.03862 D67 -0.02941 -0.00000 -0.00014 0.00005 -0.00009 -0.02950 D68 3.06922 -0.00002 -0.00005 -0.00053 -0.00058 3.06863 D69 3.05232 -0.00001 -0.00032 -0.00007 -0.00038 3.05194 D70 -0.02498 -0.00001 0.00006 -0.00020 -0.00015 -0.02513 D71 0.03594 -0.00001 -0.00055 0.00068 0.00013 0.03607 D72 3.11608 -0.00000 0.00060 -0.00086 -0.00026 3.11582 D73 -3.08259 -0.00000 -0.00056 0.00068 0.00013 -3.08246 D74 -0.00245 0.00000 0.00059 -0.00086 -0.00026 -0.00271 D75 0.00482 -0.00001 -0.00225 0.00239 0.00014 0.00495 D76 3.14041 -0.00001 -0.00148 0.00155 0.00007 3.14048 D77 -3.12780 0.00000 -0.00024 0.00031 0.00008 -3.12773 D78 0.00780 0.00001 0.00053 -0.00052 0.00001 0.00780 D79 -3.10458 0.00003 0.00026 0.00033 0.00059 -3.10399 D80 0.03478 0.00002 0.00021 0.00034 0.00055 0.03533 D81 0.04330 0.00002 -0.00054 0.00120 0.00066 0.04397 D82 -3.10052 0.00002 -0.00059 0.00121 0.00062 -3.09990 D83 3.14069 -0.00000 -0.00001 -0.00001 -0.00002 3.14067 D84 0.00321 0.00000 -0.00004 0.00010 0.00006 0.00327 D85 0.00132 0.00000 0.00004 -0.00002 0.00002 0.00134 D86 -3.13617 0.00001 0.00001 0.00009 0.00010 -3.13606 D87 -3.14074 0.00000 0.00003 0.00000 0.00003 -3.14071 D88 0.00104 0.00000 0.00006 -0.00007 -0.00001 0.00102 D89 -0.00133 -0.00000 -0.00002 0.00001 -0.00001 -0.00133 D90 3.14045 -0.00000 0.00001 -0.00006 -0.00005 3.14040 D91 -0.00052 -0.00000 -0.00002 0.00000 -0.00002 -0.00054 D92 -3.14056 0.00000 -0.00003 0.00004 0.00001 -3.14055 D93 3.13703 -0.00001 0.00002 -0.00011 -0.00009 3.13694 D94 -0.00301 -0.00000 0.00001 -0.00007 -0.00006 -0.00307 D95 -0.00028 -0.00000 -0.00003 0.00002 -0.00000 -0.00029 D96 -3.14076 0.00000 -0.00001 0.00002 0.00001 -3.14076 D97 3.13976 -0.00000 -0.00002 -0.00002 -0.00004 3.13973 D98 -0.00072 -0.00000 -0.00000 -0.00002 -0.00003 -0.00074 D99 0.00027 0.00000 0.00005 -0.00003 0.00002 0.00029 D100 -3.14117 0.00000 -0.00000 0.00004 0.00003 -3.14114 D101 3.14076 0.00000 0.00004 -0.00003 0.00001 3.14076 D102 -0.00069 0.00000 -0.00001 0.00004 0.00003 -0.00067 D103 0.00054 -0.00000 -0.00003 0.00001 -0.00001 0.00053 D104 -3.14124 0.00000 -0.00006 0.00009 0.00003 -3.14121 D105 -3.14120 -0.00000 0.00003 -0.00006 -0.00003 -3.14123 D106 0.00021 0.00000 -0.00000 0.00002 0.00002 0.00023 Item Value Threshold Converged? Maximum Force 0.000558 0.000002 NO RMS Force 0.000103 0.000001 NO Maximum Displacement 0.042031 0.000006 NO RMS Displacement 0.006611 0.000004 NO Predicted change in Energy=-5.909165D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.189477 5.356764 7.777074 2 9 0 0.039023 7.360922 1.075356 3 9 0 2.825600 10.171525 4.825644 4 8 0 2.574842 5.937363 5.053764 5 1 0 1.624865 5.756356 5.054692 6 7 0 4.942420 6.170543 1.646494 7 7 0 4.793345 8.217132 2.630148 8 7 0 4.642775 7.224712 3.550419 9 7 0 1.777459 7.735871 8.788545 10 7 0 0.070422 9.100114 16.076709 11 6 0 4.973062 7.524595 1.515023 12 6 0 4.722538 6.021699 2.941500 13 6 0 4.283725 7.535256 4.912790 14 6 0 2.765591 7.337446 5.158615 15 6 0 1.973179 8.100557 4.050359 16 6 0 1.292678 7.381431 3.065998 17 6 0 0.696102 8.068949 2.017673 18 6 0 0.717845 9.463349 1.941886 19 6 0 1.419281 10.150094 2.908870 20 6 0 2.044560 9.487887 3.930121 21 6 0 2.376244 7.855789 6.485186 22 6 0 2.094056 7.135600 7.628965 23 6 0 1.815806 5.511008 9.419796 24 6 0 1.631506 6.850391 9.788713 25 6 0 1.297266 7.312886 11.138529 26 6 0 1.182087 6.417923 12.212533 27 6 0 0.866600 6.871992 13.481941 28 6 0 0.659549 8.242636 13.700922 29 6 0 0.773425 9.146759 12.632972 30 6 0 1.089231 8.681514 11.368358 31 6 0 0.335704 8.714549 15.005761 32 1 0 5.142338 8.021029 0.569305 33 1 0 4.617839 5.092167 3.482009 34 1 0 1.264673 6.298539 3.068769 35 1 0 0.152354 9.954677 1.151683 36 1 0 2.319571 8.933529 6.596985 37 1 0 1.737818 4.632112 10.045460 38 1 0 1.342944 5.355026 12.063377 39 1 0 0.780001 6.174923 14.308245 40 1 0 0.613378 10.205809 12.804607 41 1 0 1.179715 9.372408 10.537291 42 1 0 4.568083 8.568354 5.104460 43 1 0 4.826019 6.873813 5.593451 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.318068 0.000000 3 F 5.683090 5.452445 0.000000 4 O 2.811054 4.927943 4.247710 0.000000 5 H 2.808883 4.574346 4.581260 0.967068 0.000000 6 N 6.769412 5.078041 5.531345 4.155633 4.774258 7 N 6.438376 5.074845 3.537213 3.999127 4.687547 8 N 5.231875 5.228673 3.689449 2.862457 3.677865 9 N 2.617821 7.915556 4.768186 4.221261 4.228879 10 N 9.348102 15.101866 11.632944 11.737991 11.622472 11 C 7.187567 4.956292 4.751636 4.559983 5.183276 12 C 5.499210 5.216448 4.936540 3.013531 3.759197 13 C 4.163631 5.724839 3.013907 2.343803 3.202211 14 C 3.333367 4.909962 2.854203 1.416901 1.952409 15 C 4.632881 3.624729 2.369936 2.459314 2.573963 16 C 5.205552 2.352599 3.637421 2.771370 2.589619 17 C 6.538870 1.349450 4.103692 4.158265 3.928635 18 C 7.285545 2.373157 3.641456 5.056164 4.924840 19 C 6.875218 3.611975 2.377439 4.866517 4.894053 20 C 5.646789 4.086055 1.370892 3.761647 3.919838 21 C 2.819394 5.913861 2.884205 2.401826 2.649245 22 C 1.787540 6.871951 4.196499 2.880727 2.957927 23 C 1.691732 8.729766 6.621657 4.451983 4.376161 24 C 2.566894 8.872386 6.089979 4.913578 4.858797 25 C 3.990217 10.141643 7.096488 6.367781 6.288336 26 C 4.670567 11.235326 8.447295 7.308809 7.201973 27 C 6.049085 12.443765 9.468690 8.650191 8.534526 28 C 6.764681 12.671518 9.337181 9.151829 9.048243 29 C 6.320523 11.717809 8.137318 8.425540 8.345664 30 C 5.016157 10.430378 6.931249 7.043544 6.978956 31 C 8.183221 13.999161 10.580980 10.572074 10.461195 32 H 8.232231 5.170653 5.301729 5.571720 6.133519 33 H 4.941107 5.648431 5.551338 2.712675 3.445630 34 H 4.889820 2.569936 4.530245 2.405659 2.089878 35 H 8.317841 2.597352 4.548764 6.101925 5.918418 36 H 3.768658 6.177571 2.219538 3.379897 3.599404 37 H 2.423776 9.528644 7.688618 5.226980 5.117074 38 H 4.369098 11.245462 8.819394 7.140824 7.025824 39 H 6.731434 13.306577 10.491760 9.429916 9.301464 40 H 7.160546 12.082987 8.280033 9.063252 8.993437 41 H 4.976326 9.740403 5.997535 6.619289 6.582771 42 H 4.807800 6.180935 2.384144 3.301165 4.070914 43 H 3.744463 6.600438 3.932697 2.497198 3.433126 6 7 8 9 10 6 N 0.000000 7 N 2.275593 0.000000 8 N 2.196813 1.361789 0.000000 9 N 7.967191 6.874085 5.992436 0.000000 10 N 15.509670 14.279204 13.465938 7.608710 0.000000 11 C 1.360764 1.324918 2.083712 7.947367 15.445414 12 C 1.321947 2.218531 1.350697 6.767556 14.270687 13 C 3.600696 2.436211 1.442709 4.619859 12.034691 14 C 4.293628 3.358390 2.474434 3.783060 11.383132 15 C 4.280177 3.159735 2.853733 4.756228 12.216901 16 C 4.099007 3.625332 3.388566 5.753971 13.180530 17 C 4.666148 4.145417 4.317207 6.864764 14.110679 18 C 5.364407 4.316997 4.796244 7.140287 14.154303 19 C 5.462868 3.898504 4.400041 6.366109 13.278323 20 C 4.961584 3.295537 3.466534 5.171575 12.312074 21 C 5.730467 4.564457 3.761420 2.382937 9.942961 22 C 6.695855 5.783083 4.810244 1.343572 8.906109 23 C 8.404459 7.892286 6.736329 2.312999 7.761606 24 C 8.815899 7.944197 6.937159 1.343768 6.858362 25 C 10.231854 9.242986 8.293348 2.435555 5.393046 26 C 11.217954 10.397137 9.362665 3.716874 4.833405 27 C 12.537231 11.618526 10.631042 4.858386 3.511587 28 C 12.959390 11.817401 10.951483 5.063396 2.593589 29 C 12.121926 10.820373 10.057779 4.216433 3.515069 30 C 10.754844 9.502233 8.710346 2.832549 4.835469 31 C 14.358406 13.163351 12.328639 6.456798 1.168745 32 H 2.150489 2.099363 3.125816 8.885924 16.351402 33 H 2.153454 3.243745 2.133788 6.573907 13.977450 34 H 3.945259 4.040410 3.535726 5.919857 13.359699 35 H 6.124479 5.171433 5.776723 8.117002 14.949695 36 H 6.246663 4.729544 4.195105 2.555622 9.744310 37 H 9.120245 8.784957 7.572708 3.348840 7.688902 38 H 11.051369 10.444268 9.319607 4.072070 5.634876 39 H 13.328379 12.516210 11.478410 5.822248 3.491090 40 H 12.630418 11.177951 10.524399 4.856380 3.496286 41 H 10.171340 8.770171 8.088372 2.468534 5.655955 42 H 4.224589 2.509248 2.055723 4.696072 11.870213 43 H 4.010811 3.253727 2.081030 4.499499 11.724795 11 12 13 14 15 11 C 0.000000 12 C 2.087174 0.000000 13 C 3.467004 2.523766 0.000000 14 C 4.264237 3.236731 1.550577 0.000000 15 C 3.969756 3.620800 2.530212 1.561566 0.000000 16 C 3.996404 3.691655 3.518617 2.559386 1.396134 17 C 4.340665 4.610519 4.640859 3.831893 2.400779 18 C 4.695514 5.374175 5.025864 4.365785 2.806907 19 C 4.633078 5.287364 4.365560 3.845113 2.410478 20 C 4.273563 4.490367 3.129259 2.579434 1.394359 21 C 5.617444 4.628897 2.492720 1.476503 2.480072 22 C 6.769068 5.488353 3.511692 2.567943 3.708392 23 C 8.746899 7.118863 5.522799 4.732402 5.963337 24 C 8.948435 7.558143 5.592667 4.791782 5.882887 25 C 10.303794 8.977245 6.908561 6.157593 7.163758 26 C 11.403199 9.931960 8.009672 7.287713 8.371270 27 C 12.668704 11.255761 9.249163 8.549887 9.575418 28 C 12.946741 11.713479 9.532382 8.844534 9.740594 29 C 11.994881 10.921819 8.632518 7.944077 8.728986 30 C 10.654145 9.554447 7.293357 6.570967 7.394050 31 C 14.315065 13.116483 10.901636 10.235577 11.094104 32 H 1.081427 3.130633 4.454106 5.213251 4.708252 33 H 3.148321 1.080343 2.850869 3.359033 4.045696 34 H 4.203509 3.471263 3.747606 2.774804 2.170891 35 H 5.410780 6.289543 6.088329 5.452927 3.893005 36 H 5.903596 5.255052 2.941017 2.194385 2.701691 37 H 9.570873 7.829799 6.422943 5.679472 6.930133 38 H 11.364531 9.750628 8.033212 7.323227 8.493738 39 H 13.530332 12.032039 10.119346 9.434498 10.505044 40 H 12.395582 11.474879 9.104069 8.445159 9.105932 41 H 9.960181 9.026343 6.681692 5.965419 6.657888 42 H 3.759987 3.344802 1.088526 2.183356 2.839628 43 H 4.132640 2.787408 1.093110 2.156247 3.467669 16 17 18 19 20 16 C 0.000000 17 C 1.388369 0.000000 18 C 2.434839 1.396627 0.000000 19 C 2.776006 2.376633 1.377929 0.000000 20 C 2.397748 2.736637 2.390367 1.368374 0.000000 21 C 3.618008 4.777760 5.096677 4.355417 3.049937 22 C 4.639322 5.857646 6.297240 5.641081 4.383737 23 C 6.644012 7.911272 8.529107 8.004406 6.782656 24 C 6.752163 7.921422 8.320758 7.633172 6.438175 25 C 8.072824 9.171862 9.462476 8.705856 7.566388 26 C 9.197809 10.339112 10.722702 10.027139 8.875071 27 C 10.437095 11.527846 11.828361 11.083377 9.973353 28 C 10.688505 11.684597 11.822371 10.985626 9.946731 29 C 9.742331 10.670156 10.695917 9.797039 8.801805 30 C 8.405997 9.378971 9.466127 8.592357 7.542563 31 C 12.052010 13.009116 13.090896 12.229869 11.233345 32 H 4.632758 4.676439 4.851846 4.885452 4.800311 33 H 4.058385 5.136685 6.057158 6.011812 5.113211 34 H 1.083258 2.135985 3.403662 3.857972 3.394421 35 H 3.403900 2.145127 1.088854 2.175085 3.393826 36 H 3.991415 4.934901 4.951382 3.986571 2.737719 37 H 7.514639 8.794452 9.489421 9.026656 7.814730 38 H 9.222889 10.425927 10.941373 10.334578 9.150009 39 H 11.318419 12.435937 12.796266 12.089517 10.967237 40 H 10.162631 10.996861 10.888565 9.928655 9.017771 41 H 7.732850 8.632309 8.608285 7.671701 6.664531 42 H 4.036384 4.976937 5.062334 4.151804 2.931344 43 H 4.373808 5.592026 6.075913 5.435702 4.163720 21 22 23 24 25 21 C 0.000000 22 C 1.380772 0.000000 23 C 3.797897 2.433886 0.000000 24 C 3.532527 2.227063 1.401433 0.000000 25 C 4.807550 3.603241 2.543559 1.465477 0.000000 26 C 6.024614 4.728197 3.003910 2.502781 1.402751 27 C 7.225058 5.986106 4.387971 3.771669 2.423106 28 C 7.427216 6.336561 5.208336 4.264789 2.799460 29 C 6.483125 5.552379 4.962836 3.754919 2.422986 30 C 5.116990 4.169242 3.791690 2.478377 1.403298 31 C 8.803492 7.746096 6.607297 5.689620 4.224304 32 H 6.532705 7.740466 9.782496 9.934476 11.269186 33 H 4.656332 5.267100 6.579068 7.196114 8.635977 34 H 3.915676 4.709982 6.423356 6.752537 8.133326 35 H 6.147949 7.326157 9.532836 9.296385 10.393603 36 H 1.085005 2.085279 4.464940 3.872986 4.929220 37 H 4.845124 3.497686 1.081663 2.235617 2.928384 38 H 6.199818 4.837213 2.690065 2.737423 2.165790 39 H 8.159261 6.874767 5.040893 4.648385 3.407289 40 H 6.968886 6.197246 5.911339 4.625044 3.407715 41 H 4.489027 3.781228 4.069867 2.669280 2.148706 42 H 2.686691 3.814016 5.961922 5.789396 6.977423 43 H 2.785833 3.416940 5.055645 5.273110 6.587320 26 27 28 29 30 26 C 0.000000 27 C 1.384597 0.000000 28 C 2.412037 1.403384 0.000000 29 C 2.791114 2.429814 1.403896 0.000000 30 C 2.417664 2.791267 2.412073 1.383993 0.000000 31 C 3.713890 2.449263 1.424845 2.451231 3.714781 32 H 12.402351 13.650583 13.877460 12.879703 11.553504 33 H 9.475446 10.827660 11.402618 10.721910 9.355693 34 H 9.144916 10.436545 10.825357 9.991379 8.636696 35 H 11.658104 12.729822 12.675635 11.526425 10.338236 36 H 6.257517 7.332372 7.327955 6.234515 4.933887 37 H 2.862545 4.193506 5.249853 5.292194 4.309105 38 H 1.085298 2.130825 3.389229 3.876342 3.407777 39 H 2.147727 1.084519 2.158422 3.411509 3.875766 40 H 3.875831 3.411340 2.158602 1.084740 2.147725 41 H 3.396384 3.875705 3.399341 2.146595 1.084525 42 H 8.161741 9.314548 9.448909 8.450590 7.166005 43 H 7.569566 8.826397 9.217605 8.434730 7.112027 31 32 33 34 35 31 C 0.000000 32 H 15.231414 0.000000 33 H 12.816208 4.163794 0.000000 34 H 12.214412 4.924487 3.587453 0.000000 35 H 13.910680 5.383131 7.001070 4.275491 0.000000 36 H 8.642406 6.718155 5.453547 4.528167 5.949024 37 H 6.575470 10.624172 7.182274 7.188537 10.485355 38 H 4.578051 12.395833 9.188793 9.044297 11.901234 39 H 2.670885 14.532604 11.537276 11.250600 13.703124 40 H 2.673208 13.228279 11.362037 10.510827 11.664744 41 H 4.594819 10.811538 8.939696 8.076800 9.459605 42 H 10.768944 4.604017 3.836496 4.495399 6.086460 43 H 10.589751 5.163159 2.770521 4.403197 7.145920 36 37 38 39 40 36 H 0.000000 37 H 5.543700 0.000000 38 H 6.606128 2.179569 0.000000 39 H 8.333289 4.633467 2.455314 0.000000 40 H 6.562344 6.320076 4.961027 4.305431 0.000000 41 H 4.125275 4.798311 4.300575 4.960220 2.481132 42 H 2.723378 6.922274 8.315860 10.236588 8.809836 43 H 3.395850 5.863668 7.503231 9.633605 8.991625 41 42 43 41 H 0.000000 42 H 6.453153 0.000000 43 H 6.631747 1.782446 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): 0.3450240 0.0570203 0.0542891 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 2809.3953509905 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 : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ 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-32963.chk" B after Tr= -0.002812 0.002683 -0.002262 Rot= 1.000000 -0.000070 -0.000001 0.000090 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= 36981363. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 758. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 1905 40. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 612. Iteration 1 A^-1*A deviation from orthogonality is 1.81D-15 for 2674 2480. Error on total polarization charges = 0.00867 SCF Done: E(RM06L) = -1754.61364740 A.U. after 13 cycles NFock= 13 Conv=0.22D-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 -0.000058470 -0.000030526 0.000051086 2 9 0.000019731 0.000001371 0.000031433 3 9 0.000025535 -0.000022605 -0.000031065 4 8 -0.000152800 -0.000162761 0.000046079 5 1 0.000146090 0.000006037 -0.000030799 6 7 -0.000016890 -0.000124156 -0.000002796 7 7 -0.000060441 0.000157518 0.000019303 8 7 -0.000046600 0.000032048 -0.000078711 9 7 -0.000001389 0.000016831 -0.000076169 10 7 -0.000020400 0.000052136 0.000016757 11 6 0.000034849 -0.000011933 0.000134936 12 6 0.000005130 -0.000066833 -0.000074107 13 6 0.000024380 -0.000018446 0.000044221 14 6 0.000059147 0.000163367 -0.000078355 15 6 -0.000001691 -0.000117233 0.000035285 16 6 0.000042076 -0.000003022 -0.000017576 17 6 -0.000035678 -0.000092099 -0.000074656 18 6 -0.000027484 0.000113918 -0.000016877 19 6 0.000043874 -0.000031961 0.000039709 20 6 -0.000008153 0.000100978 -0.000048528 21 6 0.000013088 0.000047991 0.000008993 22 6 0.000041629 0.000032228 0.000026967 23 6 0.000021407 -0.000031273 0.000028634 24 6 -0.000008407 -0.000053960 0.000011244 25 6 -0.000013664 0.000002194 0.000012638 26 6 0.000021227 -0.000086489 0.000007751 27 6 -0.000012752 -0.000072700 0.000081984 28 6 -0.000015542 0.000054949 0.000001737 29 6 -0.000005602 0.000089404 -0.000025765 30 6 -0.000019122 0.000071723 -0.000017432 31 6 0.000036047 -0.000111621 -0.000048167 32 1 -0.000017158 -0.000033284 0.000076758 33 1 0.000014221 0.000071701 -0.000032763 34 1 -0.000001519 0.000057865 0.000005874 35 1 0.000019306 -0.000036201 0.000035940 36 1 0.000000602 -0.000052486 -0.000002959 37 1 -0.000002689 0.000055407 -0.000034813 38 1 -0.000005665 0.000077296 0.000019660 39 1 0.000003456 0.000036574 -0.000054830 40 1 0.000007334 -0.000055361 -0.000021149 41 1 -0.000007591 -0.000032121 0.000049568 42 1 -0.000008205 -0.000049922 0.000003125 43 1 -0.000031216 0.000055456 -0.000022165 ------------------------------------------------------------------- Cartesian Forces: Max 0.000163367 RMS 0.000055573 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000153760 RMS 0.000039709 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= -4.95D-06 DEPred=-5.91D-06 R= 8.37D-01 TightC=F SS= 1.41D+00 RLast= 2.20D-02 DXNew= 5.8228D-01 6.5906D-02 Trust test= 8.37D-01 RLast= 2.20D-02 DXMaxT set to 3.46D-01 ITU= 1 1 0 1 0 -1 1 0 Eigenvalues --- 0.00473 0.00911 0.01045 0.01119 0.01183 Eigenvalues --- 0.01343 0.01497 0.01569 0.01669 0.01693 Eigenvalues --- 0.01762 0.01800 0.01826 0.02005 0.02044 Eigenvalues --- 0.02048 0.02104 0.02122 0.02124 0.02133 Eigenvalues --- 0.02167 0.02172 0.02175 0.02180 0.02203 Eigenvalues --- 0.02209 0.02213 0.02234 0.02265 0.02294 Eigenvalues --- 0.02324 0.02438 0.02447 0.02478 0.02560 Eigenvalues --- 0.03626 0.05084 0.05484 0.06962 0.07098 Eigenvalues --- 0.07605 0.08414 0.09290 0.12400 0.13185 Eigenvalues --- 0.15748 0.15983 0.15993 0.16000 0.16000 Eigenvalues --- 0.16000 0.16002 0.16008 0.16016 0.16086 Eigenvalues --- 0.16257 0.17280 0.20346 0.22045 0.22371 Eigenvalues --- 0.22457 0.22958 0.23457 0.23525 0.23658 Eigenvalues --- 0.23762 0.23968 0.24499 0.24909 0.24985 Eigenvalues --- 0.24997 0.25035 0.25154 0.25449 0.26075 Eigenvalues --- 0.26323 0.26450 0.28120 0.29942 0.32937 Eigenvalues --- 0.34192 0.34406 0.34832 0.34876 0.34943 Eigenvalues --- 0.35045 0.35140 0.35172 0.35290 0.35421 Eigenvalues --- 0.35595 0.35662 0.36044 0.36260 0.36986 Eigenvalues --- 0.39306 0.40948 0.41413 0.41706 0.42281 Eigenvalues --- 0.43403 0.43923 0.44164 0.45158 0.45224 Eigenvalues --- 0.46057 0.46229 0.46678 0.46730 0.48179 Eigenvalues --- 0.48794 0.49310 0.50761 0.50827 0.51350 Eigenvalues --- 0.53083 0.53660 0.53787 0.54964 0.55889 Eigenvalues --- 0.58593 0.63047 1.22425 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 8 7 6 5 4 RFO step: Lambda=-2.38300508D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.80352 0.30898 0.02428 -0.12949 -0.00729 Iteration 1 RMS(Cart)= 0.00370162 RMS(Int)= 0.00000352 Iteration 2 RMS(Cart)= 0.00000729 RMS(Int)= 0.00000015 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000015 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.37796 0.00004 -0.00000 0.00031 0.00031 3.37827 R2 3.19691 -0.00003 0.00008 0.00008 0.00016 3.19707 R3 2.55009 -0.00003 -0.00002 -0.00020 -0.00022 2.54987 R4 2.59061 -0.00002 0.00030 -0.00050 -0.00019 2.59042 R5 1.82749 -0.00014 0.00021 -0.00040 -0.00019 1.82731 R6 2.67756 0.00015 -0.00008 0.00063 0.00055 2.67811 R7 2.57147 0.00006 -0.00008 0.00018 0.00009 2.57156 R8 2.49812 -0.00011 0.00010 -0.00038 -0.00028 2.49784 R9 2.57341 -0.00005 0.00012 -0.00017 -0.00005 2.57336 R10 2.50373 -0.00003 0.00003 -0.00010 -0.00007 2.50366 R11 2.55245 0.00004 -0.00002 0.00018 0.00016 2.55261 R12 2.72633 -0.00006 -0.00001 -0.00022 -0.00023 2.72610 R13 2.53898 -0.00002 0.00007 -0.00019 -0.00012 2.53886 R14 2.53935 0.00006 -0.00016 0.00030 0.00014 2.53949 R15 2.20861 0.00004 -0.00003 0.00005 0.00002 2.20863 R16 2.04360 -0.00008 0.00017 -0.00039 -0.00022 2.04338 R17 2.04155 -0.00008 0.00014 -0.00033 -0.00019 2.04136 R18 2.93017 -0.00012 0.00005 -0.00041 -0.00036 2.92981 R19 2.05702 -0.00005 0.00014 -0.00028 -0.00014 2.05687 R20 2.06568 -0.00006 0.00016 -0.00032 -0.00017 2.06551 R21 2.95093 -0.00001 -0.00046 0.00044 -0.00002 2.95091 R22 2.79019 0.00003 0.00009 0.00004 0.00013 2.79031 R23 2.63831 -0.00001 0.00005 -0.00013 -0.00007 2.63824 R24 2.63496 0.00006 -0.00023 0.00047 0.00024 2.63520 R25 2.62364 0.00001 0.00002 0.00003 0.00005 2.62368 R26 2.04706 -0.00006 0.00011 -0.00025 -0.00013 2.04693 R27 2.63924 0.00007 -0.00009 0.00037 0.00028 2.63952 R28 2.60391 0.00001 0.00004 -0.00025 -0.00022 2.60369 R29 2.05764 -0.00005 0.00011 -0.00025 -0.00015 2.05749 R30 2.58585 -0.00005 0.00000 -0.00027 -0.00026 2.58559 R31 2.60928 0.00004 -0.00010 0.00018 0.00008 2.60936 R32 2.05036 -0.00005 0.00013 -0.00026 -0.00013 2.05023 R33 2.64832 -0.00003 0.00006 -0.00025 -0.00019 2.64813 R34 2.04405 -0.00006 0.00012 -0.00029 -0.00017 2.04388 R35 2.76935 0.00003 -0.00003 0.00013 0.00010 2.76945 R36 2.65081 0.00003 -0.00005 0.00010 0.00005 2.65086 R37 2.65185 0.00003 -0.00002 0.00014 0.00012 2.65197 R38 2.61651 -0.00002 0.00000 -0.00009 -0.00009 2.61642 R39 2.05092 -0.00008 0.00016 -0.00033 -0.00017 2.05074 R40 2.65201 0.00002 -0.00002 0.00010 0.00007 2.65209 R41 2.04944 -0.00006 0.00013 -0.00028 -0.00015 2.04930 R42 2.65298 0.00003 -0.00003 0.00009 0.00006 2.65304 R43 2.69257 -0.00005 0.00007 -0.00021 -0.00014 2.69243 R44 2.61537 -0.00003 0.00002 -0.00014 -0.00012 2.61525 R45 2.04986 -0.00006 0.00013 -0.00026 -0.00013 2.04973 R46 2.04946 -0.00006 0.00012 -0.00028 -0.00016 2.04929 A1 1.54873 0.00002 -0.00005 0.00000 -0.00004 1.54868 A2 1.89349 0.00004 -0.00020 0.00033 0.00013 1.89362 A3 1.78281 -0.00009 0.00040 -0.00075 -0.00035 1.78246 A4 1.77506 -0.00014 0.00050 -0.00106 -0.00056 1.77450 A5 1.91548 0.00008 -0.00029 0.00056 0.00027 1.91575 A6 2.10459 -0.00010 0.00010 -0.00052 -0.00042 2.10416 A7 2.25509 0.00002 0.00021 -0.00010 0.00010 2.25519 A8 1.95365 0.00001 -0.00001 0.00003 0.00002 1.95367 A9 2.02167 0.00014 -0.00055 0.00113 0.00059 2.02226 A10 2.14695 -0.00006 0.00025 -0.00048 -0.00023 2.14672 A11 2.11451 -0.00008 0.00029 -0.00064 -0.00035 2.11416 A12 1.92962 0.00001 -0.00006 0.00010 0.00004 1.92966 A13 2.21819 0.00000 0.00002 -0.00005 -0.00003 2.21816 A14 2.13537 -0.00001 0.00004 -0.00005 -0.00001 2.13536 A15 1.94541 -0.00013 0.00004 -0.00048 -0.00045 1.94496 A16 1.88132 0.00002 -0.00026 0.00031 0.00006 1.88137 A17 1.91165 0.00007 0.00021 0.00014 0.00035 1.91200 A18 1.92722 0.00002 -0.00031 0.00032 0.00002 1.92724 A19 1.88579 0.00004 0.00018 -0.00010 0.00008 1.88587 A20 1.91245 -0.00003 0.00014 -0.00019 -0.00005 1.91240 A21 1.81949 0.00003 0.00033 -0.00056 -0.00023 1.81926 A22 1.94126 0.00002 0.00019 0.00002 0.00020 1.94147 A23 1.95830 -0.00001 -0.00003 0.00011 0.00008 1.95838 A24 1.89861 -0.00007 -0.00025 0.00017 -0.00009 1.89852 A25 1.93460 -0.00001 0.00000 0.00014 0.00015 1.93475 A26 1.90951 0.00004 -0.00022 0.00010 -0.00012 1.90938 A27 2.08980 0.00006 0.00034 -0.00011 0.00023 2.09003 A28 2.11934 -0.00004 -0.00040 0.00013 -0.00027 2.11907 A29 2.06763 -0.00002 0.00004 -0.00006 -0.00002 2.06761 A30 2.07916 0.00003 -0.00019 0.00036 0.00017 2.07933 A31 2.12434 -0.00002 0.00016 -0.00024 -0.00008 2.12426 A32 2.07814 -0.00001 -0.00000 -0.00008 -0.00008 2.07805 A33 2.06767 -0.00001 0.00001 -0.00001 0.00000 2.06767 A34 2.08694 0.00004 -0.00012 0.00027 0.00014 2.08708 A35 2.12786 -0.00003 0.00012 -0.00028 -0.00016 2.12770 A36 2.05719 -0.00000 0.00008 -0.00030 -0.00022 2.05696 A37 2.07351 -0.00001 -0.00001 0.00007 0.00006 2.07358 A38 2.15169 0.00002 -0.00007 0.00023 0.00016 2.15185 A39 2.11200 0.00001 -0.00025 0.00075 0.00050 2.11250 A40 2.05896 -0.00002 -0.00038 0.00047 0.00009 2.05905 A41 2.10196 0.00001 0.00017 0.00003 0.00020 2.10217 A42 2.12053 0.00002 0.00022 -0.00053 -0.00031 2.12022 A43 2.23322 0.00009 -0.00015 0.00050 0.00034 2.23356 A44 2.04324 -0.00004 -0.00002 -0.00011 -0.00013 2.04311 A45 2.00652 -0.00005 0.00018 -0.00039 -0.00021 2.00630 A46 1.96673 -0.00003 0.00004 -0.00010 -0.00006 1.96666 A47 2.18557 0.00007 -0.00005 0.00024 0.00020 2.18576 A48 2.12946 -0.00004 0.00000 -0.00013 -0.00013 2.12933 A49 1.95175 0.00000 -0.00001 0.00001 -0.00000 1.95174 A50 2.09846 0.00000 0.00009 -0.00003 0.00006 2.09852 A51 2.23295 -0.00001 -0.00008 0.00001 -0.00007 2.23288 A52 2.00376 -0.00000 0.00003 0.00003 0.00007 2.00383 A53 2.09713 0.00003 -0.00006 0.00010 0.00005 2.09718 A54 2.18228 -0.00003 0.00003 -0.00014 -0.00011 2.18217 A55 2.12068 -0.00003 0.00009 -0.00019 -0.00010 2.12058 A56 2.08571 0.00002 -0.00005 0.00014 0.00009 2.08580 A57 2.07679 0.00001 -0.00003 0.00005 0.00001 2.07680 A58 2.10764 -0.00000 0.00001 -0.00000 0.00001 2.10765 A59 2.10301 0.00001 -0.00004 0.00005 0.00000 2.10302 A60 2.07253 -0.00001 0.00003 -0.00005 -0.00002 2.07251 A61 2.09090 -0.00002 0.00006 -0.00012 -0.00006 2.09084 A62 2.10126 0.00000 0.00003 -0.00004 -0.00002 2.10124 A63 2.09103 0.00002 -0.00009 0.00016 0.00007 2.09110 A64 2.09246 0.00003 -0.00010 0.00018 0.00008 2.09253 A65 2.09428 -0.00004 0.00004 -0.00012 -0.00008 2.09420 A66 2.09644 0.00001 0.00006 -0.00006 0.00000 2.09645 A67 2.09106 -0.00002 0.00007 -0.00011 -0.00004 2.09102 A68 2.09027 0.00002 -0.00009 0.00016 0.00007 2.09034 A69 2.10185 -0.00000 0.00002 -0.00004 -0.00003 2.10183 A70 2.10753 -0.00000 -0.00001 0.00001 -0.00000 2.10753 A71 2.07537 0.00001 -0.00007 0.00006 -0.00001 2.07536 A72 2.10028 -0.00001 0.00009 -0.00007 0.00002 2.10029 A73 3.14017 0.00009 0.00059 0.00068 0.00127 3.14144 A74 3.14191 -0.00001 -0.00018 -0.00021 -0.00040 3.14151 D1 -0.01370 -0.00003 0.00042 -0.00184 -0.00142 -0.01512 D2 3.07105 -0.00002 0.00035 -0.00162 -0.00128 3.06978 D3 0.00480 0.00002 -0.00033 0.00156 0.00123 0.00603 D4 3.13826 0.00001 -0.00021 0.00053 0.00032 3.13858 D5 -2.98353 0.00004 0.00054 0.00085 0.00139 -2.98214 D6 -0.94036 -0.00002 0.00052 0.00073 0.00126 -0.93910 D7 1.20507 0.00003 0.00035 0.00096 0.00131 1.20637 D8 0.00374 -0.00002 0.00009 -0.00063 -0.00054 0.00320 D9 3.13475 0.00001 -0.00012 0.00037 0.00025 3.13500 D10 -0.01225 0.00000 -0.00009 0.00021 0.00012 -0.01213 D11 3.13297 0.00001 -0.00027 0.00063 0.00036 3.13333 D12 -0.01334 -0.00002 -0.00001 -0.00056 -0.00058 -0.01392 D13 -3.03112 -0.00002 -0.00015 -0.00009 -0.00024 -3.03136 D14 0.00595 0.00002 -0.00005 0.00075 0.00070 0.00665 D15 -3.12528 -0.00000 0.00016 -0.00023 -0.00007 -3.12535 D16 0.01703 0.00001 0.00006 0.00024 0.00030 0.01734 D17 -3.12799 0.00001 0.00023 -0.00016 0.00008 -3.12791 D18 3.02099 -0.00000 0.00020 -0.00032 -0.00012 3.02087 D19 -0.12404 -0.00001 0.00037 -0.00071 -0.00035 -0.12438 D20 1.72390 -0.00003 -0.00043 -0.00024 -0.00067 1.72323 D21 -0.39367 0.00001 0.00010 -0.00055 -0.00045 -0.39412 D22 -2.47333 -0.00001 -0.00004 -0.00058 -0.00062 -2.47395 D23 -1.26712 -0.00003 -0.00055 0.00029 -0.00026 -1.26738 D24 2.89850 0.00001 -0.00002 -0.00002 -0.00004 2.89845 D25 0.81884 -0.00001 -0.00016 -0.00005 -0.00021 0.81863 D26 0.01899 0.00002 -0.00039 0.00160 0.00121 0.02020 D27 -3.06785 0.00001 -0.00032 0.00138 0.00106 -3.06679 D28 -0.01563 -0.00001 0.00014 -0.00041 -0.00027 -0.01590 D29 3.13171 -0.00001 0.00028 -0.00080 -0.00052 3.13119 D30 1.18535 0.00005 0.00361 0.00016 0.00377 1.18912 D31 -0.88714 0.00005 0.00334 0.00036 0.00370 -0.88345 D32 -2.98735 0.00005 0.00378 0.00004 0.00381 -2.98354 D33 -3.00721 0.00000 0.00311 0.00046 0.00356 -3.00365 D34 1.20349 -0.00000 0.00283 0.00065 0.00349 1.20697 D35 -0.89672 0.00000 0.00327 0.00033 0.00360 -0.89312 D36 -0.91588 0.00001 0.00321 0.00035 0.00356 -0.91232 D37 -2.98837 0.00001 0.00294 0.00055 0.00348 -2.98489 D38 1.19460 0.00001 0.00337 0.00023 0.00360 1.19820 D39 -0.08702 0.00002 -0.00006 0.00008 0.00001 -0.08701 D40 -3.10517 0.00004 0.00010 0.00043 0.00052 -3.10465 D41 1.90731 0.00003 0.00030 -0.00049 -0.00020 1.90711 D42 -1.11084 0.00004 0.00045 -0.00014 0.00031 -1.11053 D43 -2.26023 -0.00000 0.00001 -0.00015 -0.00015 -2.26037 D44 1.00481 0.00002 0.00017 0.00020 0.00036 1.00517 D45 0.20992 -0.00000 -0.00013 0.00009 -0.00004 0.20988 D46 -2.95515 -0.00001 0.00020 -0.00030 -0.00010 -2.95525 D47 -1.81632 -0.00003 -0.00053 0.00063 0.00010 -1.81622 D48 1.30179 -0.00003 -0.00020 0.00023 0.00004 1.30183 D49 2.37315 0.00004 -0.00008 0.00027 0.00019 2.37335 D50 -0.79192 0.00004 0.00026 -0.00013 0.00013 -0.79179 D51 -3.03864 -0.00000 0.00038 -0.00051 -0.00013 -3.03876 D52 0.04264 0.00001 -0.00029 0.00024 -0.00005 0.04259 D53 -0.01685 -0.00002 0.00020 -0.00084 -0.00064 -0.01748 D54 3.06444 -0.00001 -0.00047 -0.00009 -0.00056 3.06387 D55 -0.01035 0.00003 -0.00048 0.00091 0.00044 -0.00991 D56 3.06825 0.00001 -0.00032 0.00050 0.00018 3.06843 D57 -3.03002 0.00004 -0.00034 0.00126 0.00092 -3.02910 D58 0.04858 0.00002 -0.00018 0.00085 0.00066 0.04924 D59 -3.13881 0.00001 -0.00032 0.00070 0.00037 -3.13843 D60 -0.03828 0.00001 0.00002 0.00003 0.00005 -0.03822 D61 0.06148 -0.00000 0.00032 -0.00002 0.00030 0.06178 D62 -3.12117 -0.00001 0.00067 -0.00069 -0.00002 -3.12119 D63 -3.12159 0.00001 0.00010 0.00008 0.00018 -3.12140 D64 0.06147 -0.00000 0.00007 0.00006 0.00012 0.06159 D65 0.06151 0.00001 -0.00026 0.00077 0.00051 0.06202 D66 -3.03862 0.00000 -0.00029 0.00074 0.00045 -3.03817 D67 -0.02950 -0.00002 0.00027 -0.00077 -0.00050 -0.03000 D68 3.06863 -0.00001 0.00031 -0.00075 -0.00044 3.06820 D69 3.05194 -0.00002 0.00009 -0.00044 -0.00036 3.05158 D70 -0.02513 0.00000 -0.00005 -0.00003 -0.00009 -0.02522 D71 0.03607 -0.00001 0.00013 -0.00044 -0.00030 0.03577 D72 3.11582 0.00000 0.00005 -0.00019 -0.00014 3.11568 D73 -3.08246 -0.00001 -0.00019 -0.00005 -0.00024 -3.08270 D74 -0.00271 0.00000 -0.00027 0.00019 -0.00008 -0.00280 D75 0.00495 -0.00001 0.00020 -0.00104 -0.00084 0.00411 D76 3.14048 -0.00001 0.00004 -0.00063 -0.00058 3.13990 D77 -3.12773 0.00000 0.00006 0.00008 0.00014 -3.12758 D78 0.00780 0.00001 -0.00009 0.00050 0.00040 0.00821 D79 -3.10399 0.00003 0.00028 0.00181 0.00209 -3.10190 D80 0.03533 0.00002 0.00033 0.00162 0.00195 0.03728 D81 0.04397 0.00002 0.00044 0.00138 0.00182 0.04578 D82 -3.09990 0.00002 0.00049 0.00119 0.00168 -3.09823 D83 3.14067 -0.00000 0.00006 -0.00010 -0.00004 3.14063 D84 0.00327 0.00000 0.00010 0.00005 0.00014 0.00341 D85 0.00134 0.00000 0.00001 0.00009 0.00010 0.00144 D86 -3.13606 0.00001 0.00005 0.00024 0.00028 -3.13578 D87 -3.14071 0.00000 -0.00007 0.00012 0.00006 -3.14065 D88 0.00102 0.00000 -0.00006 0.00011 0.00005 0.00107 D89 -0.00133 -0.00000 -0.00002 -0.00007 -0.00008 -0.00142 D90 3.14040 -0.00000 -0.00002 -0.00007 -0.00009 3.14031 D91 -0.00054 -0.00000 -0.00000 -0.00005 -0.00006 -0.00060 D92 -3.14055 0.00000 0.00001 0.00001 0.00003 -3.14052 D93 3.13694 -0.00000 -0.00004 -0.00020 -0.00024 3.13670 D94 -0.00307 -0.00000 -0.00002 -0.00013 -0.00016 -0.00322 D95 -0.00029 0.00000 -0.00000 -0.00000 -0.00000 -0.00029 D96 -3.14076 0.00000 -0.00001 0.00007 0.00006 -3.14070 D97 3.13973 -0.00000 -0.00002 -0.00007 -0.00009 3.13964 D98 -0.00074 -0.00000 -0.00002 0.00000 -0.00002 -0.00077 D99 0.00029 0.00000 -0.00000 0.00002 0.00002 0.00031 D100 -3.14114 -0.00000 -0.00000 0.00002 0.00002 -3.14112 D101 3.14076 -0.00000 0.00000 -0.00005 -0.00004 3.14072 D102 -0.00067 -0.00000 0.00000 -0.00004 -0.00004 -0.00071 D103 0.00053 0.00000 0.00001 0.00001 0.00002 0.00055 D104 -3.14121 0.00000 0.00001 0.00002 0.00003 -3.14118 D105 -3.14123 0.00000 0.00001 0.00001 0.00002 -3.14121 D106 0.00023 0.00000 0.00001 0.00002 0.00003 0.00025 Item Value Threshold Converged? Maximum Force 0.000154 0.000002 NO RMS Force 0.000040 0.000001 NO Maximum Displacement 0.020674 0.000006 NO RMS Displacement 0.003702 0.000004 NO Predicted change in Energy=-1.191476D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.186447 5.354506 7.778313 2 9 0 0.040909 7.360958 1.074448 3 9 0 2.829139 10.168387 4.825819 4 8 0 2.574344 5.934279 5.053934 5 1 0 1.624392 5.753676 5.053161 6 7 0 4.939101 6.177651 1.642381 7 7 0 4.792392 8.221163 2.633749 8 7 0 4.641803 7.225294 3.550247 9 7 0 1.776008 7.734516 8.788408 10 7 0 0.071648 9.104402 16.076010 11 6 0 4.971163 7.532229 1.516286 12 6 0 4.719923 6.024364 2.936838 13 6 0 4.283876 7.531352 4.913801 14 6 0 2.765696 7.334561 5.158965 15 6 0 1.974363 8.098335 4.050409 16 6 0 1.293928 7.380090 3.065414 17 6 0 0.698223 8.068252 2.016985 18 6 0 0.720919 9.462817 1.941775 19 6 0 1.422883 10.148351 2.909072 20 6 0 2.047328 9.485730 3.930379 21 6 0 2.375907 7.853156 6.485382 22 6 0 2.092676 7.133518 7.629299 23 6 0 1.814360 5.510108 9.421352 24 6 0 1.630207 6.849681 9.789267 25 6 0 1.296531 7.313096 11.138966 26 6 0 1.184009 6.418990 12.213998 27 6 0 0.869096 6.873753 13.483250 28 6 0 0.660011 8.244317 13.701046 29 6 0 0.771284 9.147633 12.632098 30 6 0 1.086518 8.681677 11.367672 31 6 0 0.336828 8.716909 15.005722 32 1 0 5.140146 8.031969 0.572390 33 1 0 4.614814 5.093055 3.473998 34 1 0 1.265239 6.297284 3.067805 35 1 0 0.155841 9.954888 1.151846 36 1 0 2.319817 8.930875 6.597002 37 1 0 1.736314 4.631794 10.047673 38 1 0 1.346674 5.356331 12.065780 39 1 0 0.784593 6.177388 14.310261 40 1 0 0.609702 10.206528 12.802817 41 1 0 1.175027 9.371832 10.535889 42 1 0 4.569501 8.563349 5.109058 43 1 0 4.825422 6.866955 5.592035 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.319220 0.000000 3 F 5.683637 5.452400 0.000000 4 O 2.812266 4.928490 4.247897 0.000000 5 H 2.810996 4.573940 4.581787 0.966968 0.000000 6 N 6.775274 5.071001 5.523785 4.158125 4.774984 7 N 6.440125 5.074245 3.528628 4.000859 4.688099 8 N 5.234995 5.226492 3.684377 2.863946 3.678204 9 N 2.617862 7.915509 4.768115 4.221906 4.230695 10 N 9.348041 15.102563 11.631965 11.738796 11.625041 11 C 7.190974 4.952975 4.742426 4.562142 5.183977 12 C 5.505188 5.210389 4.931150 3.015580 3.759576 13 C 4.164528 5.724722 3.012965 2.343668 3.201938 14 C 3.334236 4.910034 2.854047 1.417193 1.952682 15 C 4.633665 3.624681 2.370025 2.459711 2.573989 16 C 5.206822 2.352524 3.637375 2.772011 2.589511 17 C 6.540041 1.349334 4.103769 4.158934 3.928539 18 C 7.286369 2.373285 3.641446 5.056807 4.924907 19 C 6.875572 3.611822 2.377367 4.866693 4.893964 20 C 5.647386 4.086161 1.370789 3.762038 3.920171 21 C 2.819719 5.913771 2.884418 2.402188 2.650254 22 C 1.787704 6.872230 4.196702 2.881438 2.959686 23 C 1.691815 8.731642 6.621802 4.453295 4.379098 24 C 2.566883 8.873293 6.089914 4.914543 4.861271 25 C 3.990239 10.142652 7.096295 6.368795 6.290970 26 C 4.670472 11.237596 8.446870 7.309890 7.205149 27 C 6.048953 12.445948 9.468236 8.651233 8.537648 28 C 6.764598 12.672592 9.336853 9.152786 9.050925 29 C 6.320579 11.717718 8.137241 8.426460 8.347875 30 C 5.016314 10.430151 6.931296 7.044509 6.981085 31 C 8.183049 14.000235 10.580587 10.572965 10.463844 32 H 8.235197 5.167643 5.291190 5.573857 6.134204 33 H 4.948986 5.641084 5.547527 2.714291 3.445694 34 H 4.891456 2.569797 4.530104 2.406291 2.089531 35 H 8.318470 2.597628 4.548646 6.102520 5.918368 36 H 3.768780 6.177108 2.219895 3.380152 3.600230 37 H 2.423825 9.531081 7.688686 5.228402 5.120185 38 H 4.368935 11.248686 8.818765 7.141931 7.029355 39 H 6.731172 13.309419 10.491086 9.430901 9.304767 40 H 7.160578 12.082029 8.280087 9.064056 8.995257 41 H 4.976556 9.739030 5.997957 6.620173 6.584322 42 H 4.806303 6.183200 2.384372 3.300864 4.070756 43 H 3.745865 6.598802 3.933407 2.495353 3.431671 6 7 8 9 10 6 N 0.000000 7 N 2.276022 0.000000 8 N 2.196792 1.361763 0.000000 9 N 7.968355 6.871333 5.992530 0.000000 10 N 15.510887 14.274450 13.465219 7.608586 0.000000 11 C 1.360813 1.324882 2.083191 7.945671 15.442233 12 C 1.321800 2.218792 1.350781 6.769943 14.273435 13 C 3.600558 2.435789 1.442589 4.619876 12.033797 14 C 4.292842 3.357123 2.473801 3.783160 11.382975 15 C 4.275195 3.156469 2.850894 4.756085 12.216693 16 C 4.093674 3.623946 3.386339 5.754188 13.181154 17 C 4.658299 4.143187 4.314314 6.864778 14.111074 18 C 5.354906 4.312473 4.792392 7.139791 14.153678 19 C 5.452959 3.891458 4.395090 6.365366 13.277195 20 C 4.953855 3.288732 3.461990 5.171152 12.311177 21 C 5.729917 4.561788 3.760787 2.382830 9.942604 22 C 6.697687 5.781605 4.810940 1.343507 8.905945 23 C 8.409638 7.892404 6.738410 2.313024 7.761474 24 C 8.818852 7.942406 6.938023 1.343841 6.858281 25 C 10.234387 9.240365 8.293805 2.435696 5.392914 26 C 11.221321 10.394683 9.363069 3.716953 4.833624 27 C 12.540162 11.615482 10.631154 4.858492 3.511998 28 C 12.961216 11.813644 10.951338 5.063533 2.593525 29 C 12.122927 10.816406 10.057649 4.216672 3.514526 30 C 10.756106 9.498789 8.710524 2.832863 4.834988 31 C 14.359932 13.159162 12.328245 6.456883 1.168755 32 H 2.150301 2.099030 3.125172 8.883065 16.346315 33 H 2.153214 3.243858 2.133774 6.578685 13.983633 34 H 3.942513 4.041104 3.534847 5.920458 13.361062 35 H 6.114550 5.167150 5.772943 8.116161 14.948615 36 H 6.244131 4.724902 4.193250 2.555242 9.743509 37 H 9.126689 8.785753 7.575266 3.348763 7.688706 38 H 11.055648 10.442387 9.320150 4.072010 5.635218 39 H 13.331733 12.513209 11.478418 5.822234 3.491930 40 H 12.630553 11.173474 10.524051 4.856603 3.495422 41 H 10.171801 8.766595 8.088595 2.468942 5.655255 42 H 4.224454 2.508770 2.055604 4.693419 11.865811 43 H 4.010964 3.253679 2.081110 4.502042 11.726819 11 12 13 14 15 11 C 0.000000 12 C 2.086803 0.000000 13 C 3.466335 2.523794 0.000000 14 C 4.262894 3.236274 1.550388 0.000000 15 C 3.965231 3.616559 2.529974 1.561556 0.000000 16 C 3.993119 3.686729 3.518409 2.559517 1.396095 17 C 4.335440 4.604094 4.640767 3.832074 2.400886 18 C 4.687513 5.367043 5.025750 4.365879 2.807003 19 C 4.623228 5.280011 4.364963 3.844812 2.410258 20 C 4.265305 4.484523 3.128716 2.579342 1.394488 21 C 5.615182 4.629369 2.492744 1.476570 2.480010 22 C 6.768574 5.491070 3.511917 2.568253 3.708548 23 C 8.748968 7.124302 5.522857 4.733034 5.964189 24 C 8.948188 7.561962 5.592566 4.792091 5.883203 25 C 10.302762 8.980832 6.908295 6.157866 7.164056 26 C 11.402758 9.936001 8.008708 7.287901 8.371921 27 C 12.667627 11.259535 9.248167 8.550038 9.575997 28 C 12.944554 11.716623 9.531862 8.844700 9.740824 29 C 11.992071 10.924496 8.632657 7.944345 8.728907 30 C 10.651831 9.557296 7.293750 6.571332 7.393977 31 C 14.312422 13.119424 10.900991 10.235669 11.094280 32 H 1.081311 3.130124 4.453276 5.211627 4.703530 33 H 3.147887 1.080243 2.850938 3.358974 4.041775 34 H 4.203114 3.467921 3.747372 2.774935 2.170749 35 H 5.402723 6.282202 6.088227 5.452931 3.893004 36 H 5.899112 5.254058 2.940979 2.194306 2.701407 37 H 9.573993 7.836144 6.422939 5.680145 6.931144 38 H 11.365002 9.755135 8.031729 7.323326 8.494631 39 H 13.529551 12.035987 10.117888 9.434513 10.505720 40 H 12.391933 11.477019 9.104542 8.445411 9.105571 41 H 9.957311 9.028700 6.682828 5.965905 6.657492 42 H 3.759328 3.344789 1.088451 2.183146 2.841076 43 H 4.132259 2.787680 1.093022 2.156079 3.467195 16 17 18 19 20 16 C 0.000000 17 C 1.388394 0.000000 18 C 2.434883 1.396776 0.000000 19 C 2.775669 2.376503 1.377815 0.000000 20 C 2.397811 2.736861 2.390487 1.368234 0.000000 21 C 3.618101 4.777810 5.096505 4.355016 3.049805 22 C 4.639810 5.858012 6.297244 5.640778 4.383717 23 C 6.645722 7.912933 8.530157 8.004769 6.783114 24 C 6.753118 7.922239 8.320962 7.632908 6.438114 25 C 8.073830 9.172719 9.462608 8.705503 7.566225 26 C 9.199586 10.340945 10.723707 10.027305 8.875166 27 C 10.438781 11.529582 11.829237 11.083451 9.973365 28 C 10.689500 11.685451 11.822390 10.985173 9.946442 29 C 9.742628 10.670100 10.695086 9.796083 8.801279 30 C 8.406226 9.378828 9.465272 8.591401 7.542081 31 C 12.052970 13.009945 13.090860 12.229369 11.232993 32 H 4.629633 4.671065 4.842737 4.874136 4.791141 33 H 4.052870 5.129754 6.050202 6.005297 5.108412 34 H 1.083189 2.135898 3.403649 3.857560 3.394391 35 H 3.403905 2.145236 1.088777 2.175010 3.393829 36 H 3.991177 4.934597 4.950816 3.985921 2.737334 37 H 7.516700 8.796524 9.490806 9.027196 7.815288 38 H 9.225235 10.428485 10.943047 10.335113 9.150279 39 H 11.320446 12.438146 12.797560 12.089792 10.967296 40 H 10.162378 10.996101 10.887043 9.927277 9.017010 41 H 7.732346 8.631245 8.606584 7.670251 6.663832 42 H 4.038063 4.979240 5.064810 4.153717 2.932819 43 H 4.372478 5.590874 6.075347 5.435358 4.163760 21 22 23 24 25 21 C 0.000000 22 C 1.380813 0.000000 23 C 3.798042 2.434003 0.000000 24 C 3.532518 2.227083 1.401332 0.000000 25 C 4.807552 3.603311 2.543444 1.465531 0.000000 26 C 6.024491 4.728180 3.003711 2.502781 1.402776 27 C 7.224947 5.986097 4.387718 3.771655 2.423095 28 C 7.427187 6.336601 5.208090 4.264775 2.799391 29 C 6.483255 5.552542 4.962709 3.754999 2.422985 30 C 5.117199 4.169482 3.791671 2.478542 1.403363 31 C 8.803414 7.746079 6.606956 5.689532 4.224160 32 H 6.529660 7.739138 9.783903 9.933191 11.266884 33 H 4.658251 5.271737 6.586919 7.202517 8.642414 34 H 3.915885 4.710751 6.425631 6.753991 8.134894 35 H 6.147567 7.325903 9.533702 9.296295 10.393402 36 H 1.084935 2.085119 4.464760 3.872658 4.928870 37 H 4.845221 3.497735 1.081576 2.235410 2.928090 38 H 6.199540 4.837073 2.689866 2.737334 2.165739 39 H 8.158995 6.874628 5.040547 4.648272 3.407202 40 H 6.969061 6.197409 5.911164 4.625076 3.407651 41 H 4.489443 3.781586 4.069872 2.669434 2.148689 42 H 2.685237 3.811915 5.958940 5.786231 6.973898 43 H 2.787613 3.418977 5.056797 5.275078 6.589427 26 27 28 29 30 26 C 0.000000 27 C 1.384550 0.000000 28 C 2.411992 1.403423 0.000000 29 C 2.791172 2.429930 1.403928 0.000000 30 C 2.417752 2.791332 2.412018 1.383929 0.000000 31 C 3.713741 2.449175 1.424770 2.451197 3.714658 32 H 12.400797 13.648209 13.873655 12.875100 11.549551 33 H 9.482412 10.834501 11.408920 10.727680 9.361473 34 H 9.147364 10.438905 10.826960 9.992206 8.637423 35 H 11.658942 12.730501 12.675278 11.525043 10.336843 36 H 6.257018 7.331899 7.327603 6.234365 4.933803 37 H 2.862181 4.193046 5.249371 5.291818 4.308850 38 H 1.085207 2.130697 3.389110 3.876308 3.407780 39 H 2.147608 1.084441 2.158439 3.411564 3.875752 40 H 3.875820 3.411402 2.158615 1.084671 2.147595 41 H 3.396382 3.875684 3.399228 2.146477 1.084440 42 H 8.157206 9.309932 9.445007 8.447720 7.163479 43 H 7.570400 8.827447 9.219752 8.438009 7.115518 31 32 33 34 35 31 C 0.000000 32 H 15.227018 0.000000 33 H 12.822409 4.163234 0.000000 34 H 12.215990 4.924543 3.582571 0.000000 35 H 13.910257 5.373702 6.993729 4.275480 0.000000 36 H 8.642025 6.712543 5.454268 4.528043 5.948203 37 H 6.574875 10.626770 7.191087 7.191268 10.486609 38 H 4.577831 12.395462 9.196129 9.047408 11.902889 39 H 2.670829 14.530637 11.544305 11.253365 13.704332 40 H 2.673240 13.222593 11.367295 10.511060 11.662523 41 H 4.594661 10.806883 8.944853 8.076712 9.457218 42 H 10.764900 4.603189 3.836459 4.496656 6.089031 43 H 10.591851 5.162668 2.770769 4.401268 7.145320 36 37 38 39 40 36 H 0.000000 37 H 5.543438 0.000000 38 H 6.605445 2.179342 0.000000 39 H 8.332644 4.632957 2.455151 0.000000 40 H 6.562310 6.319631 4.960923 4.305455 0.000000 41 H 4.125508 4.798059 4.300498 4.960121 2.480982 42 H 2.722156 6.919104 8.310690 10.231348 8.807609 43 H 3.398203 5.864404 7.502869 9.633860 8.995578 41 42 43 41 H 0.000000 42 H 6.451868 0.000000 43 H 6.636376 1.782279 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): 0.3453257 0.0570111 0.0542921 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 2809.5886878382 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 : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ 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-32963.chk" B after Tr= -0.002064 0.000492 0.000085 Rot= 1.000000 0.000003 0.000013 0.000081 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= 36939243. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 1664. Iteration 1 A*A^-1 deviation from orthogonality is 2.43D-15 for 2302 2123. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 1664. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2162 417. Error on total polarization charges = 0.00867 SCF Done: E(RM06L) = -1754.61364813 A.U. after 11 cycles NFock= 11 Conv=0.33D-08 -V/T= 2.0065 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000046011 0.000040736 0.000045362 2 9 -0.000006100 -0.000024091 -0.000024029 3 9 0.000023575 -0.000006961 -0.000001817 4 8 -0.000072492 -0.000000797 0.000039972 5 1 0.000043196 0.000005945 -0.000010225 6 7 0.000038354 0.000048292 -0.000044315 7 7 0.000072732 -0.000109443 -0.000024420 8 7 -0.000005027 -0.000029132 0.000044050 9 7 0.000034296 0.000012669 0.000018080 10 7 -0.000000137 0.000000578 0.000023624 11 6 -0.000035995 0.000064244 -0.000132800 12 6 -0.000009020 0.000015063 0.000105178 13 6 -0.000020480 -0.000002168 0.000040059 14 6 -0.000015570 0.000014136 0.000017095 15 6 0.000018918 -0.000011491 0.000062810 16 6 0.000013602 0.000015968 -0.000008964 17 6 -0.000002947 0.000037833 -0.000005547 18 6 -0.000006709 -0.000067933 -0.000015493 19 6 0.000021434 0.000101307 0.000026394 20 6 -0.000026968 -0.000058179 -0.000026436 21 6 -0.000017700 -0.000057477 -0.000022860 22 6 -0.000024978 -0.000031117 -0.000029998 23 6 -0.000046090 -0.000029429 -0.000076337 24 6 0.000018022 0.000034115 0.000037584 25 6 -0.000007669 0.000020189 0.000003593 26 6 0.000017956 -0.000026992 -0.000035022 27 6 -0.000012325 0.000016730 0.000048212 28 6 0.000009552 -0.000027782 -0.000004686 29 6 -0.000010565 0.000039111 0.000025610 30 6 -0.000003142 -0.000043453 -0.000038618 31 6 -0.000013054 0.000016073 -0.000030414 32 1 0.000005001 -0.000001636 -0.000014164 33 1 0.000002407 0.000015225 0.000016804 34 1 -0.000014413 0.000003440 0.000011188 35 1 -0.000004977 -0.000012374 -0.000000307 36 1 0.000005943 -0.000000325 -0.000000445 37 1 -0.000013455 0.000002668 -0.000007673 38 1 0.000001357 0.000013041 0.000002965 39 1 -0.000002128 0.000009607 -0.000009591 40 1 -0.000001146 -0.000011247 -0.000004350 41 1 -0.000002472 0.000005679 0.000001828 42 1 0.000014380 0.000000379 -0.000010446 43 1 -0.000011181 0.000018999 0.000008550 ------------------------------------------------------------------- Cartesian Forces: Max 0.000132800 RMS 0.000033490 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000125229 RMS 0.000024810 Search for a local minimum. Step number 9 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 DE= -7.34D-07 DEPred=-1.19D-06 R= 6.16D-01 TightC=F SS= 1.41D+00 RLast= 1.27D-02 DXNew= 5.8228D-01 3.7985D-02 Trust test= 6.16D-01 RLast= 1.27D-02 DXMaxT set to 3.46D-01 ITU= 1 1 1 0 1 0 -1 1 0 Eigenvalues --- 0.00557 0.00741 0.01019 0.01101 0.01180 Eigenvalues --- 0.01345 0.01497 0.01569 0.01671 0.01749 Eigenvalues --- 0.01770 0.01800 0.01827 0.02005 0.02044 Eigenvalues --- 0.02048 0.02098 0.02122 0.02130 0.02146 Eigenvalues --- 0.02170 0.02172 0.02178 0.02198 0.02208 Eigenvalues --- 0.02212 0.02213 0.02261 0.02275 0.02300 Eigenvalues --- 0.02324 0.02434 0.02456 0.02479 0.02641 Eigenvalues --- 0.03567 0.05091 0.05483 0.06951 0.07093 Eigenvalues --- 0.07667 0.08458 0.09317 0.12399 0.13724 Eigenvalues --- 0.15819 0.15982 0.15988 0.16000 0.16000 Eigenvalues --- 0.16000 0.16002 0.16009 0.16031 0.16086 Eigenvalues --- 0.16309 0.17238 0.20564 0.22046 0.22306 Eigenvalues --- 0.22720 0.22961 0.23505 0.23557 0.23653 Eigenvalues --- 0.23684 0.23997 0.24803 0.24922 0.24972 Eigenvalues --- 0.24991 0.25006 0.25275 0.25455 0.26093 Eigenvalues --- 0.26421 0.26487 0.28200 0.32708 0.33425 Eigenvalues --- 0.34165 0.34423 0.34830 0.34844 0.35031 Eigenvalues --- 0.35136 0.35163 0.35251 0.35279 0.35425 Eigenvalues --- 0.35589 0.35722 0.35903 0.36246 0.37304 Eigenvalues --- 0.39949 0.40445 0.41431 0.41686 0.42287 Eigenvalues --- 0.43496 0.43874 0.44163 0.45147 0.45236 Eigenvalues --- 0.46048 0.46218 0.46669 0.46716 0.48425 Eigenvalues --- 0.48799 0.49301 0.50816 0.51141 0.51637 Eigenvalues --- 0.53117 0.53167 0.53763 0.54955 0.55950 Eigenvalues --- 0.58870 0.66329 1.22420 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 9 8 7 6 5 4 RFO step: Lambda=-8.29845396D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.01918 0.16270 -0.12126 -0.04401 -0.00551 RFO-DIIS coefs: -0.01109 Iteration 1 RMS(Cart)= 0.00155580 RMS(Int)= 0.00000056 Iteration 2 RMS(Cart)= 0.00000098 RMS(Int)= 0.00000009 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.37827 -0.00004 0.00012 -0.00019 -0.00007 3.37820 R2 3.19707 -0.00005 0.00014 -0.00026 -0.00012 3.19695 R3 2.54987 0.00003 -0.00011 0.00014 0.00003 2.54990 R4 2.59042 0.00001 -0.00006 0.00022 0.00016 2.59058 R5 1.82731 -0.00004 0.00005 -0.00012 -0.00007 1.82723 R6 2.67811 -0.00000 0.00014 -0.00010 0.00004 2.67815 R7 2.57156 -0.00001 -0.00000 0.00000 -0.00000 2.57156 R8 2.49784 0.00013 -0.00008 0.00014 0.00006 2.49790 R9 2.57336 0.00005 0.00001 0.00000 0.00002 2.57338 R10 2.50366 0.00002 -0.00002 0.00003 0.00002 2.50368 R11 2.55261 -0.00006 0.00006 -0.00010 -0.00004 2.55257 R12 2.72610 0.00007 -0.00007 0.00012 0.00005 2.72615 R13 2.53886 0.00002 -0.00004 0.00010 0.00005 2.53891 R14 2.53949 0.00001 0.00001 -0.00004 -0.00003 2.53946 R15 2.20863 0.00002 -0.00001 0.00002 0.00001 2.20864 R16 2.04338 0.00001 0.00000 -0.00001 -0.00001 2.04337 R17 2.04136 -0.00001 0.00002 -0.00006 -0.00004 2.04132 R18 2.92981 0.00005 -0.00001 0.00006 0.00005 2.92985 R19 2.05687 0.00000 0.00001 -0.00003 -0.00002 2.05685 R20 2.06551 -0.00001 0.00002 -0.00006 -0.00004 2.06547 R21 2.95091 -0.00002 -0.00002 -0.00017 -0.00019 2.95072 R22 2.79031 -0.00006 0.00006 -0.00009 -0.00003 2.79029 R23 2.63824 -0.00000 -0.00002 0.00002 0.00000 2.63824 R24 2.63520 -0.00001 0.00007 -0.00010 -0.00003 2.63517 R25 2.62368 0.00000 0.00001 -0.00000 0.00001 2.62370 R26 2.04693 -0.00000 0.00002 -0.00005 -0.00003 2.04690 R27 2.63952 -0.00002 0.00007 -0.00009 -0.00002 2.63950 R28 2.60369 0.00006 -0.00013 0.00025 0.00012 2.60381 R29 2.05749 -0.00000 0.00000 -0.00002 -0.00002 2.05747 R30 2.58559 0.00003 -0.00010 0.00011 0.00001 2.58560 R31 2.60936 -0.00003 0.00000 -0.00006 -0.00006 2.60930 R32 2.05023 -0.00000 -0.00001 0.00000 -0.00001 2.05022 R33 2.64813 0.00003 -0.00008 0.00013 0.00005 2.64819 R34 2.04388 -0.00001 0.00001 -0.00004 -0.00003 2.04385 R35 2.76945 -0.00001 0.00002 -0.00002 -0.00000 2.76945 R36 2.65086 0.00000 -0.00001 0.00001 0.00000 2.65087 R37 2.65197 -0.00003 0.00003 -0.00005 -0.00002 2.65196 R38 2.61642 0.00004 -0.00003 0.00006 0.00003 2.61645 R39 2.05074 -0.00001 0.00003 -0.00006 -0.00004 2.05070 R40 2.65209 -0.00001 0.00002 -0.00002 -0.00001 2.65208 R41 2.04930 -0.00001 0.00002 -0.00006 -0.00004 2.04926 R42 2.65304 0.00000 0.00000 0.00002 0.00002 2.65306 R43 2.69243 0.00000 -0.00001 -0.00000 -0.00002 2.69241 R44 2.61525 0.00003 -0.00003 0.00004 0.00001 2.61526 R45 2.04973 -0.00001 0.00002 -0.00006 -0.00004 2.04969 R46 2.04929 0.00000 0.00001 -0.00003 -0.00002 2.04928 A1 1.54868 0.00001 -0.00004 0.00006 0.00002 1.54870 A2 1.89362 0.00000 -0.00009 0.00014 0.00005 1.89367 A3 1.78246 0.00004 -0.00001 0.00005 0.00004 1.78250 A4 1.77450 0.00011 -0.00004 0.00016 0.00012 1.77462 A5 1.91575 -0.00006 -0.00000 -0.00008 -0.00008 1.91568 A6 2.10416 0.00007 -0.00007 0.00017 0.00010 2.10427 A7 2.25519 -0.00001 0.00006 -0.00005 0.00001 2.25520 A8 1.95367 -0.00002 0.00000 -0.00003 -0.00002 1.95364 A9 2.02226 -0.00010 0.00005 -0.00015 -0.00011 2.02215 A10 2.14672 0.00004 -0.00001 0.00006 0.00005 2.14677 A11 2.11416 0.00006 -0.00003 0.00009 0.00006 2.11422 A12 1.92966 0.00001 0.00000 0.00003 0.00003 1.92968 A13 2.21816 0.00002 -0.00003 0.00008 0.00005 2.21821 A14 2.13536 -0.00003 0.00003 -0.00011 -0.00007 2.13529 A15 1.94496 0.00007 0.00002 0.00005 0.00007 1.94504 A16 1.88137 -0.00003 0.00012 -0.00017 -0.00005 1.88132 A17 1.91200 -0.00002 -0.00010 0.00015 0.00005 1.91205 A18 1.92724 -0.00000 0.00005 -0.00004 0.00002 1.92725 A19 1.88587 -0.00003 -0.00011 0.00007 -0.00004 1.88583 A20 1.91240 0.00000 0.00001 -0.00006 -0.00004 1.91236 A21 1.81926 0.00003 -0.00015 0.00030 0.00015 1.81941 A22 1.94147 -0.00000 -0.00008 0.00021 0.00013 1.94160 A23 1.95838 -0.00004 -0.00010 -0.00010 -0.00020 1.95818 A24 1.89852 -0.00000 0.00017 -0.00008 0.00009 1.89861 A25 1.93475 -0.00001 0.00019 -0.00024 -0.00005 1.93470 A26 1.90938 0.00002 -0.00002 -0.00009 -0.00011 1.90927 A27 2.09003 0.00001 -0.00002 0.00022 0.00020 2.09024 A28 2.11907 0.00000 -0.00001 -0.00010 -0.00011 2.11896 A29 2.06761 -0.00002 0.00003 -0.00013 -0.00010 2.06751 A30 2.07933 0.00002 0.00004 -0.00005 -0.00001 2.07932 A31 2.12426 -0.00001 -0.00002 0.00006 0.00004 2.12430 A32 2.07805 -0.00001 -0.00004 0.00001 -0.00002 2.07803 A33 2.06767 -0.00001 0.00003 -0.00005 -0.00003 2.06764 A34 2.08708 0.00001 0.00001 0.00001 0.00002 2.08710 A35 2.12770 -0.00000 -0.00003 0.00004 0.00001 2.12770 A36 2.05696 0.00002 -0.00012 0.00024 0.00013 2.05709 A37 2.07358 -0.00002 0.00007 -0.00019 -0.00012 2.07346 A38 2.15185 0.00000 0.00005 -0.00005 -0.00000 2.15185 A39 2.11250 -0.00005 0.00027 -0.00057 -0.00029 2.11221 A40 2.05905 -0.00003 0.00011 -0.00034 -0.00024 2.05881 A41 2.10217 -0.00001 0.00008 -0.00011 -0.00003 2.10214 A42 2.12022 0.00004 -0.00019 0.00045 0.00026 2.12048 A43 2.23356 -0.00007 -0.00002 -0.00010 -0.00012 2.23344 A44 2.04311 0.00003 0.00004 -0.00004 -0.00000 2.04311 A45 2.00630 0.00003 -0.00002 0.00014 0.00012 2.00642 A46 1.96666 0.00001 0.00000 0.00001 0.00002 1.96668 A47 2.18576 -0.00005 -0.00001 -0.00006 -0.00007 2.18569 A48 2.12933 0.00004 0.00000 0.00005 0.00005 2.12938 A49 1.95174 0.00001 -0.00001 0.00003 0.00002 1.95177 A50 2.09852 -0.00001 0.00005 -0.00003 0.00002 2.09854 A51 2.23288 -0.00000 -0.00004 -0.00000 -0.00004 2.23284 A52 2.00383 -0.00001 0.00005 -0.00007 -0.00002 2.00380 A53 2.09718 0.00001 -0.00004 0.00011 0.00007 2.09725 A54 2.18217 -0.00000 -0.00000 -0.00005 -0.00005 2.18212 A55 2.12058 -0.00000 0.00001 -0.00002 -0.00001 2.12057 A56 2.08580 -0.00001 0.00001 -0.00002 -0.00001 2.08578 A57 2.07680 0.00001 -0.00002 0.00005 0.00003 2.07683 A58 2.10765 -0.00001 0.00001 -0.00003 -0.00001 2.10764 A59 2.10302 0.00000 -0.00003 0.00003 0.00001 2.10302 A60 2.07251 0.00000 0.00001 -0.00001 0.00001 2.07252 A61 2.09084 -0.00001 0.00002 -0.00003 -0.00002 2.09082 A62 2.10124 0.00000 0.00000 -0.00000 0.00000 2.10124 A63 2.09110 0.00000 -0.00002 0.00004 0.00001 2.09112 A64 2.09253 0.00001 -0.00003 0.00006 0.00003 2.09256 A65 2.09420 0.00000 0.00001 -0.00003 -0.00002 2.09419 A66 2.09645 -0.00001 0.00002 -0.00003 -0.00001 2.09644 A67 2.09102 -0.00001 0.00002 -0.00004 -0.00002 2.09100 A68 2.09034 0.00000 -0.00002 0.00004 0.00002 2.09036 A69 2.10183 0.00000 0.00000 0.00000 0.00000 2.10183 A70 2.10753 0.00000 -0.00000 -0.00000 -0.00000 2.10753 A71 2.07536 0.00000 -0.00004 0.00006 0.00001 2.07538 A72 2.10029 -0.00001 0.00004 -0.00006 -0.00001 2.10028 A73 3.14144 -0.00002 -0.00023 -0.00005 -0.00028 3.14116 A74 3.14151 0.00001 0.00007 0.00028 0.00035 3.14186 D1 -0.01512 0.00003 -0.00003 0.00109 0.00106 -0.01406 D2 3.06978 0.00003 -0.00011 0.00107 0.00096 3.07074 D3 0.00603 -0.00003 0.00001 -0.00112 -0.00110 0.00492 D4 3.13858 -0.00002 -0.00001 -0.00055 -0.00056 3.13803 D5 -2.98214 -0.00000 0.00038 0.00032 0.00069 -2.98145 D6 -0.93910 0.00001 0.00045 0.00050 0.00095 -0.93815 D7 1.20637 0.00001 0.00029 0.00046 0.00076 1.20713 D8 0.00320 0.00002 0.00001 0.00051 0.00052 0.00372 D9 3.13500 -0.00000 -0.00002 -0.00003 -0.00005 3.13495 D10 -0.01213 -0.00001 0.00001 -0.00013 -0.00013 -0.01226 D11 3.13333 -0.00001 -0.00001 -0.00013 -0.00014 3.13319 D12 -0.01392 0.00002 0.00002 0.00052 0.00054 -0.01338 D13 -3.03136 0.00002 0.00010 0.00017 0.00026 -3.03110 D14 0.00665 -0.00003 -0.00001 -0.00065 -0.00066 0.00599 D15 -3.12535 -0.00000 0.00001 -0.00012 -0.00011 -3.12546 D16 0.01734 -0.00001 -0.00002 -0.00025 -0.00027 0.01707 D17 -3.12791 -0.00001 0.00000 -0.00026 -0.00025 -3.12816 D18 3.02087 0.00000 -0.00011 0.00016 0.00005 3.02091 D19 -0.12438 0.00000 -0.00010 0.00016 0.00006 -0.12432 D20 1.72323 0.00001 0.00012 -0.00001 0.00010 1.72333 D21 -0.39412 -0.00001 -0.00004 0.00012 0.00007 -0.39405 D22 -2.47395 0.00001 -0.00008 0.00020 0.00013 -2.47382 D23 -1.26738 0.00000 0.00022 -0.00045 -0.00023 -1.26761 D24 2.89845 -0.00002 0.00006 -0.00032 -0.00026 2.89819 D25 0.81863 0.00000 0.00003 -0.00023 -0.00020 0.81843 D26 0.02020 -0.00002 0.00004 -0.00075 -0.00071 0.01949 D27 -3.06679 -0.00001 0.00011 -0.00072 -0.00061 -3.06740 D28 -0.01590 -0.00000 -0.00003 -0.00011 -0.00015 -0.01604 D29 3.13119 0.00001 0.00000 0.00023 0.00023 3.13142 D30 1.18912 0.00000 -0.00128 0.00019 -0.00110 1.18803 D31 -0.88345 -0.00001 -0.00119 -0.00018 -0.00137 -0.88482 D32 -2.98354 -0.00003 -0.00139 0.00013 -0.00127 -2.98481 D33 -3.00365 0.00001 -0.00107 -0.00003 -0.00110 -3.00475 D34 1.20697 -0.00000 -0.00099 -0.00039 -0.00138 1.20559 D35 -0.89312 -0.00002 -0.00119 -0.00009 -0.00127 -0.89439 D36 -0.91232 -0.00000 -0.00110 -0.00008 -0.00117 -0.91350 D37 -2.98489 -0.00002 -0.00101 -0.00044 -0.00145 -2.98634 D38 1.19820 -0.00003 -0.00121 -0.00013 -0.00134 1.19686 D39 -0.08701 -0.00001 -0.00049 0.00095 0.00046 -0.08655 D40 -3.10465 -0.00001 -0.00055 0.00105 0.00051 -3.10414 D41 1.90711 0.00003 -0.00062 0.00139 0.00077 1.90788 D42 -1.11053 0.00003 -0.00067 0.00149 0.00082 -1.10971 D43 -2.26037 0.00003 -0.00029 0.00099 0.00070 -2.25967 D44 1.00517 0.00003 -0.00035 0.00110 0.00075 1.00592 D45 0.20988 0.00001 -0.00001 -0.00015 -0.00016 0.20972 D46 -2.95525 0.00001 0.00008 -0.00027 -0.00019 -2.95543 D47 -1.81622 -0.00000 0.00011 -0.00031 -0.00020 -1.81642 D48 1.30183 -0.00000 0.00021 -0.00043 -0.00022 1.30161 D49 2.37335 -0.00001 -0.00020 -0.00001 -0.00021 2.37313 D50 -0.79179 -0.00001 -0.00010 -0.00013 -0.00024 -0.79202 D51 -3.03876 -0.00000 0.00002 -0.00005 -0.00003 -3.03880 D52 0.04259 0.00001 -0.00026 0.00038 0.00012 0.04272 D53 -0.01748 -0.00000 0.00007 -0.00015 -0.00009 -0.01757 D54 3.06387 0.00001 -0.00021 0.00028 0.00007 3.06395 D55 -0.00991 0.00001 0.00008 0.00013 0.00021 -0.00970 D56 3.06843 0.00000 0.00004 0.00008 0.00012 3.06855 D57 -3.02910 0.00001 0.00003 0.00021 0.00024 -3.02886 D58 0.04924 0.00000 -0.00001 0.00016 0.00015 0.04940 D59 -3.13843 -0.00000 -0.00002 0.00007 0.00005 -3.13838 D60 -0.03822 -0.00000 -0.00008 0.00004 -0.00004 -0.03826 D61 0.06178 -0.00001 0.00025 -0.00036 -0.00010 0.06168 D62 -3.12119 -0.00001 0.00019 -0.00038 -0.00019 -3.12139 D63 -3.12140 0.00000 -0.00005 0.00007 0.00002 -3.12139 D64 0.06159 0.00000 0.00007 -0.00002 0.00005 0.06164 D65 0.06202 0.00000 0.00001 0.00010 0.00011 0.06213 D66 -3.03817 0.00000 0.00013 0.00001 0.00015 -3.03803 D67 -0.03000 -0.00000 0.00005 -0.00010 -0.00005 -0.03005 D68 3.06820 -0.00000 -0.00007 -0.00002 -0.00009 3.06811 D69 3.05158 -0.00001 -0.00009 -0.00009 -0.00018 3.05140 D70 -0.02522 -0.00000 -0.00006 -0.00003 -0.00008 -0.02530 D71 0.03577 0.00000 0.00005 -0.00003 0.00002 0.03579 D72 3.11568 -0.00000 -0.00003 -0.00006 -0.00009 3.11558 D73 -3.08270 0.00001 -0.00004 0.00009 0.00005 -3.08266 D74 -0.00280 -0.00000 -0.00013 0.00006 -0.00007 -0.00287 D75 0.00411 0.00003 0.00001 0.00097 0.00098 0.00509 D76 3.13990 0.00002 -0.00003 0.00061 0.00059 3.14049 D77 -3.12758 0.00001 0.00003 0.00035 0.00038 -3.12720 D78 0.00821 -0.00000 -0.00000 -0.00001 -0.00001 0.00819 D79 -3.10190 0.00002 0.00029 0.00125 0.00154 -3.10036 D80 0.03728 0.00002 0.00029 0.00121 0.00150 0.03878 D81 0.04578 0.00003 0.00033 0.00162 0.00195 0.04773 D82 -3.09823 0.00002 0.00033 0.00159 0.00192 -3.09631 D83 3.14063 -0.00000 0.00001 -0.00002 -0.00001 3.14062 D84 0.00341 0.00000 0.00005 0.00009 0.00014 0.00355 D85 0.00144 -0.00000 0.00001 0.00001 0.00003 0.00147 D86 -3.13578 0.00000 0.00005 0.00012 0.00017 -3.13561 D87 -3.14065 -0.00000 -0.00001 -0.00000 -0.00001 -3.14067 D88 0.00107 0.00000 -0.00002 0.00004 0.00002 0.00109 D89 -0.00142 -0.00000 -0.00001 -0.00004 -0.00005 -0.00146 D90 3.14031 0.00000 -0.00002 0.00000 -0.00002 3.14029 D91 -0.00060 0.00000 -0.00001 0.00001 0.00001 -0.00059 D92 -3.14052 0.00000 0.00001 0.00002 0.00003 -3.14049 D93 3.13670 -0.00000 -0.00004 -0.00010 -0.00013 3.13656 D94 -0.00322 -0.00000 -0.00003 -0.00009 -0.00011 -0.00334 D95 -0.00029 -0.00000 -0.00000 -0.00002 -0.00002 -0.00031 D96 -3.14070 -0.00000 -0.00000 -0.00001 -0.00001 -3.14071 D97 3.13964 -0.00000 -0.00002 -0.00003 -0.00004 3.13960 D98 -0.00077 -0.00000 -0.00002 -0.00002 -0.00003 -0.00080 D99 0.00031 -0.00000 0.00001 -0.00000 0.00000 0.00032 D100 -3.14112 -0.00000 0.00001 -0.00002 -0.00001 -3.14113 D101 3.14072 0.00000 0.00001 -0.00001 -0.00001 3.14072 D102 -0.00071 -0.00000 0.00001 -0.00003 -0.00002 -0.00073 D103 0.00055 0.00000 -0.00000 0.00003 0.00003 0.00058 D104 -3.14118 -0.00000 0.00001 -0.00001 0.00000 -3.14118 D105 -3.14121 0.00000 -0.00000 0.00005 0.00005 -3.14116 D106 0.00025 0.00000 0.00001 0.00001 0.00002 0.00027 Item Value Threshold Converged? Maximum Force 0.000125 0.000002 NO RMS Force 0.000025 0.000001 NO Maximum Displacement 0.008068 0.000006 NO RMS Displacement 0.001556 0.000004 NO Predicted change in Energy=-4.125595D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.187128 5.355323 7.777794 2 9 0 0.038638 7.361964 1.075898 3 9 0 2.830789 10.168647 4.824835 4 8 0 2.574690 5.935080 5.054148 5 1 0 1.624783 5.754438 5.052904 6 7 0 4.940411 6.174733 1.643801 7 7 0 4.792754 8.219433 2.632413 8 7 0 4.642315 7.224773 3.550261 9 7 0 1.776807 7.735157 8.788358 10 7 0 0.071303 9.102825 16.076197 11 6 0 4.971535 7.529151 1.515773 12 6 0 4.721199 6.023085 2.938479 13 6 0 4.284125 7.532461 4.913409 14 6 0 2.765988 7.335420 5.158791 15 6 0 1.974302 8.099021 4.050508 16 6 0 1.292950 7.380900 3.066055 17 6 0 0.696895 8.069157 2.017878 18 6 0 0.720109 9.463690 1.942447 19 6 0 1.423029 10.149261 2.909116 20 6 0 2.047803 9.486334 3.930029 21 6 0 2.376354 7.854048 6.485224 22 6 0 2.093261 7.134317 7.629078 23 6 0 1.813638 5.510497 9.420491 24 6 0 1.630388 6.850088 9.788900 25 6 0 1.296550 7.313133 11.138684 26 6 0 1.185196 6.418877 12.213716 27 6 0 0.870114 6.873303 13.483066 28 6 0 0.659680 8.243649 13.700910 29 6 0 0.769796 9.147117 12.631958 30 6 0 1.085231 8.681495 11.367453 31 6 0 0.336307 8.715886 15.005658 32 1 0 5.140305 8.027700 0.571218 33 1 0 4.616567 5.092493 3.476932 34 1 0 1.263652 6.298124 3.068690 35 1 0 0.154610 9.955754 1.152826 36 1 0 2.320325 8.931769 6.596828 37 1 0 1.734664 4.632022 10.046443 38 1 0 1.349038 5.356425 12.065464 39 1 0 0.786541 6.176856 14.310076 40 1 0 0.607159 10.205822 12.802722 41 1 0 1.172855 9.371752 10.535675 42 1 0 4.569371 8.564806 5.107313 43 1 0 4.825848 6.869209 5.592584 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.318334 0.000000 3 F 5.683516 5.452348 0.000000 4 O 2.811506 4.928897 4.247501 0.000000 5 H 2.810792 4.573463 4.581671 0.966931 0.000000 6 N 6.773320 5.075372 5.524566 4.157467 4.774098 7 N 6.439516 5.075392 3.529229 4.000360 4.687325 8 N 5.234006 5.228301 3.684096 2.863575 3.677679 9 N 2.617865 7.914703 4.768885 4.221519 4.230836 10 N 9.347940 15.101014 11.633739 11.738276 11.624886 11 C 7.189670 4.955291 4.743377 4.561362 5.182822 12 C 5.503307 5.214228 4.931295 3.015179 3.759090 13 C 4.164376 5.725358 3.011562 2.343844 3.202019 14 C 3.333923 4.910107 2.853577 1.417215 1.952707 15 C 4.633123 3.624686 2.369916 2.459756 2.573719 16 C 5.206054 2.352526 3.637278 2.772322 2.589027 17 C 6.539291 1.349351 4.103702 4.159247 3.928140 18 C 7.285746 2.373302 3.641441 5.057000 4.924625 19 C 6.875297 3.611959 2.377424 4.866909 4.893976 20 C 5.647120 4.086044 1.370874 3.762003 3.920057 21 C 2.819605 5.913363 2.884574 2.402032 2.650427 22 C 1.787666 6.871496 4.197008 2.881008 2.959765 23 C 1.691753 8.729879 6.622160 4.452463 4.378469 24 C 2.566872 8.871983 6.090626 4.913942 4.861084 25 C 3.990205 10.141222 7.097361 6.368222 6.290786 26 C 4.670377 11.236324 8.447740 7.309184 7.204995 27 C 6.048877 12.444595 9.469345 8.650578 8.537506 28 C 6.764527 12.670989 9.338310 9.152226 9.050724 29 C 6.320557 11.715967 8.138942 8.426033 8.347655 30 C 5.016299 10.428452 6.932852 7.044083 6.980853 31 C 8.182967 13.998568 10.582160 10.572408 10.463636 32 H 8.233929 5.169614 5.292521 5.572980 6.132873 33 H 4.946581 5.645608 5.547358 2.714189 3.445668 34 H 4.890536 2.569753 4.530001 2.406796 2.088807 35 H 8.317770 2.597521 4.548726 6.102698 5.918030 36 H 3.768738 6.176654 2.220450 3.380046 3.600405 37 H 2.423769 9.528891 7.689011 5.227486 5.119309 38 H 4.368811 11.247661 8.819284 7.141121 7.029257 39 H 6.731068 13.308167 10.492051 9.430172 9.304640 40 H 7.160556 12.080113 8.282065 9.063709 8.995002 41 H 4.976582 9.737200 5.999790 6.619894 6.584070 42 H 4.807008 6.182772 2.382177 3.301066 4.070839 43 H 3.745642 6.600048 3.931411 2.496042 3.432315 6 7 8 9 10 6 N 0.000000 7 N 2.275952 0.000000 8 N 2.196824 1.361773 0.000000 9 N 7.967936 6.872126 5.992436 0.000000 10 N 15.510512 14.276127 13.465522 7.608670 0.000000 11 C 1.360812 1.324891 2.083308 7.946019 15.443272 12 C 1.321832 2.218725 1.350760 6.769174 14.272560 13 C 3.600621 2.435894 1.442617 4.619844 12.034190 14 C 4.293071 3.357357 2.473906 3.783124 11.383093 15 C 4.277023 3.157398 2.851816 4.755903 12.216636 16 C 4.096537 3.624888 3.387784 5.753639 13.180335 17 C 4.662210 4.144429 4.315962 6.864194 14.110144 18 C 5.358860 4.314008 4.793905 7.139393 14.153235 19 C 5.456177 3.893051 4.396305 6.365417 13.277583 20 C 4.955877 3.289924 3.462712 5.171404 12.311906 21 C 5.730084 4.562527 3.760927 2.382859 9.942809 22 C 6.697059 5.781989 4.810676 1.343534 8.906018 23 C 8.408021 7.892495 6.737934 2.313020 7.761377 24 C 8.817879 7.942982 6.937774 1.343827 6.858255 25 C 10.233595 9.241292 8.293739 2.435731 5.392890 26 C 11.219819 10.395088 9.362510 3.716944 4.833538 27 C 12.538879 11.616189 10.630787 4.858515 3.511865 28 C 12.960669 11.815012 10.951491 5.063566 2.593522 29 C 12.123064 10.818304 10.058282 4.216748 3.514631 30 C 10.756192 9.500534 8.711106 2.832943 4.835063 31 C 14.359473 13.160683 12.328473 6.456911 1.168760 32 H 2.150321 2.099066 3.125282 8.883698 16.347937 33 H 2.153250 3.243764 2.133695 6.577169 13.981547 34 H 3.945134 4.041822 3.536376 5.919712 13.359764 35 H 6.118911 5.168788 5.774553 8.115658 14.947957 36 H 6.244884 4.726195 4.193691 2.555405 9.744012 37 H 9.124755 8.785743 7.574772 3.348732 7.688483 38 H 11.053445 10.442148 9.319070 4.071950 5.635077 39 H 13.330010 12.513580 11.477750 5.822225 3.491710 40 H 12.631242 11.175873 10.525074 4.856685 3.495623 41 H 10.172553 8.768869 8.089665 2.469072 5.655362 42 H 4.224457 2.508847 2.055583 4.694339 11.867539 43 H 4.011024 3.253739 2.081152 4.501054 11.726076 11 12 13 14 15 11 C 0.000000 12 C 2.086862 0.000000 13 C 3.466479 2.523807 0.000000 14 C 4.263044 3.236488 1.550412 0.000000 15 C 3.966490 3.618227 2.529995 1.561456 0.000000 16 C 3.994664 3.689556 3.518923 2.559581 1.396097 17 C 4.337771 4.607487 4.641160 3.832082 2.400885 18 C 4.690322 5.370155 5.025781 4.365779 2.806999 19 C 4.625827 5.282434 4.364712 3.844773 2.410427 20 C 4.267014 4.486013 3.128226 2.579163 1.394473 21 C 5.615689 4.629268 2.492712 1.476555 2.479818 22 C 6.768519 5.490229 3.511874 2.568136 3.708229 23 C 8.748248 7.122720 5.523172 4.732801 5.963471 24 C 8.948129 7.560775 5.592706 4.791977 5.882793 25 C 10.303038 8.979744 6.908528 6.157830 7.163742 26 C 11.402414 9.934284 8.008615 7.287724 8.371591 27 C 12.667592 11.257976 9.248188 8.549938 9.575738 28 C 12.945275 11.715663 9.532186 8.844728 9.740606 29 C 11.993414 10.924134 8.633286 7.944511 8.728724 30 C 10.653021 9.556935 7.294373 6.571480 7.393741 31 C 14.313304 13.118509 10.901342 10.235714 11.094091 32 H 1.081304 3.130185 4.453418 5.211761 4.704692 33 H 3.147927 1.080222 2.850864 3.359168 4.043484 34 H 4.204208 3.470912 3.748311 2.775161 2.170765 35 H 5.405821 6.285553 6.088287 5.452816 3.892981 36 H 5.900286 5.254347 2.940829 2.194288 2.701286 37 H 9.573036 7.834386 6.423421 5.679888 6.930277 38 H 11.363943 9.752833 8.031299 7.322998 8.494251 39 H 13.529119 12.034052 10.117713 9.434326 10.505438 40 H 12.393852 11.477104 9.105394 8.445676 9.105435 41 H 9.959105 9.028937 6.683777 5.966206 6.657293 42 H 3.759452 3.344733 1.088439 2.183169 2.840453 43 H 4.132449 2.787679 1.092998 2.156050 3.467240 16 17 18 19 20 16 C 0.000000 17 C 1.388400 0.000000 18 C 2.434884 1.396764 0.000000 19 C 2.775855 2.376637 1.377879 0.000000 20 C 2.397730 2.736725 2.390348 1.368239 0.000000 21 C 3.617783 4.777451 5.096167 4.354926 3.049808 22 C 4.639232 5.857417 6.296768 5.640668 4.383722 23 C 6.644425 7.911545 8.529050 8.004293 6.782868 24 C 6.752205 7.921258 8.320237 7.632756 6.438199 25 C 8.072914 9.171710 9.461921 8.705481 7.566498 26 C 9.198739 10.340067 10.723160 10.027358 8.875408 27 C 10.437938 11.528686 11.828714 11.083593 9.973736 28 C 10.688569 11.684394 11.821742 10.985303 9.946923 29 C 9.741648 10.668927 10.694313 9.796156 8.801815 30 C 8.405231 9.377650 9.464453 8.591386 7.542519 31 C 12.052032 13.008871 13.090225 12.229549 11.233538 32 H 4.630843 4.673161 4.845666 4.876980 4.792994 33 H 4.056113 5.133536 6.053461 6.007661 5.109763 34 H 1.083175 2.135879 3.403626 3.857735 3.394331 35 H 3.403842 2.145142 1.088769 2.175060 3.393728 36 H 3.990872 4.934209 4.950444 3.985806 2.737450 37 H 7.515135 8.794813 9.489420 9.026543 7.814917 38 H 9.224478 10.427761 10.942607 10.335156 9.150395 39 H 11.319637 12.437322 12.797107 12.089955 10.967626 40 H 10.161357 10.994829 10.886188 9.927351 9.017639 41 H 7.731309 8.629957 8.605637 7.670170 6.664325 42 H 4.037735 4.978589 5.063713 4.152353 2.931470 43 H 4.373391 5.591660 6.075519 5.434972 4.163048 21 22 23 24 25 21 C 0.000000 22 C 1.380781 0.000000 23 C 3.797983 2.433956 0.000000 24 C 3.532517 2.227077 1.401360 0.000000 25 C 4.807625 3.603340 2.543435 1.465529 0.000000 26 C 6.024466 4.728144 3.003698 2.502773 1.402778 27 C 7.224985 5.986100 4.387709 3.771659 2.423102 28 C 7.427306 6.336633 5.208044 4.264752 2.799368 29 C 6.483471 5.552633 4.962674 3.754989 2.422980 30 C 5.117404 4.169572 3.791631 2.478523 1.403355 31 C 8.803542 7.746108 6.606899 5.689500 4.224130 32 H 6.530318 7.739250 9.783285 9.933376 11.267493 33 H 4.657742 5.270335 6.584606 7.200510 8.640382 34 H 3.915573 4.710054 6.424035 6.752806 8.133642 35 H 6.147177 7.325347 9.532417 9.295421 10.392537 36 H 1.084932 2.085169 4.464852 3.872819 4.929153 37 H 4.845152 3.497675 1.081560 2.235402 2.928018 38 H 6.199401 4.836971 2.689883 2.737322 2.165729 39 H 8.158970 6.874590 5.040536 4.648264 3.407193 40 H 6.969338 6.197519 5.911105 4.625048 3.407629 41 H 4.489765 3.781742 4.069832 2.669419 2.148682 42 H 2.685728 3.812704 5.960400 5.787498 6.975347 43 H 2.786886 3.418277 5.056914 5.274504 6.588796 26 27 28 29 30 26 C 0.000000 27 C 1.384567 0.000000 28 C 2.411991 1.403420 0.000000 29 C 2.791196 2.429955 1.403937 0.000000 30 C 2.417766 2.791353 2.412017 1.383935 0.000000 31 C 3.713732 2.449154 1.424762 2.451189 3.714648 32 H 12.400765 13.648552 13.874849 12.876952 11.551180 33 H 9.479715 10.831893 11.406860 10.726235 9.360106 34 H 9.146160 10.437669 10.825616 9.990834 8.636073 35 H 11.658254 12.729818 12.674415 11.524010 10.335782 36 H 6.257201 7.332166 7.327975 6.234846 4.934263 37 H 2.862139 4.192989 5.249244 5.291686 4.308719 38 H 1.085186 2.130699 3.389094 3.876310 3.407771 39 H 2.147609 1.084421 2.158428 3.411570 3.875753 40 H 3.875823 3.411407 2.158616 1.084651 2.147586 41 H 3.396387 3.875695 3.399217 2.146467 1.084430 42 H 8.158346 9.311225 9.446625 8.449623 7.165347 43 H 7.569447 8.826525 9.219056 8.437607 7.115174 31 32 33 34 35 31 C 0.000000 32 H 15.228430 0.000000 33 H 12.820340 4.163282 0.000000 34 H 12.214613 4.925163 3.586397 0.000000 35 H 13.909394 5.377064 6.997274 4.275368 0.000000 36 H 8.642416 6.713986 5.454037 4.527738 5.947775 37 H 6.574737 10.625861 7.188593 7.189353 10.484995 38 H 4.577810 12.394640 9.192893 9.046327 11.902359 39 H 2.670809 14.530558 11.541315 11.252160 13.703745 40 H 2.673237 13.225102 11.366259 10.509638 11.661364 41 H 4.594641 10.809142 8.944108 8.075352 9.455989 42 H 10.766564 4.603326 3.836316 4.496844 6.087924 43 H 10.591136 5.162858 2.770650 4.402888 7.145536 36 37 38 39 40 36 H 0.000000 37 H 5.543525 0.000000 38 H 6.605487 2.179429 0.000000 39 H 8.332840 4.632927 2.455157 0.000000 40 H 6.562870 6.319461 4.960906 4.305446 0.000000 41 H 4.126110 4.797918 4.300482 4.960111 2.480965 42 H 2.722412 6.920791 8.311444 10.232446 8.809732 43 H 3.397103 5.864920 7.501659 9.632758 8.995355 41 42 43 41 H 0.000000 42 H 6.454037 0.000000 43 H 6.636357 1.782222 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): 0.3451820 0.0570164 0.0542930 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 2809.5461427817 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 : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ 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-32963.chk" B after Tr= -0.001517 0.000866 -0.000458 Rot= 1.000000 -0.000015 -0.000001 0.000057 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 3.33D-15 for 1788. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 1767 1273. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1788. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2901 228. Error on total polarization charges = 0.00867 SCF Done: E(RM06L) = -1754.61364856 A.U. after 10 cycles NFock= 10 Conv=0.55D-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 -0.000038679 0.000019460 0.000022685 2 9 0.000000511 -0.000013503 -0.000016534 3 9 -0.000016607 0.000004698 -0.000015614 4 8 -0.000009692 0.000019474 -0.000002883 5 1 0.000011332 0.000005160 -0.000001323 6 7 -0.000011115 0.000023248 -0.000031984 7 7 -0.000023760 -0.000053732 -0.000026658 8 7 0.000022328 -0.000021862 0.000016039 9 7 0.000010909 0.000007601 0.000001487 10 7 -0.000010225 0.000005033 0.000005184 11 6 0.000041657 0.000040203 -0.000049241 12 6 -0.000010855 0.000015341 0.000066056 13 6 -0.000016109 -0.000020156 0.000029634 14 6 -0.000011216 0.000002071 0.000011148 15 6 0.000015983 -0.000022869 0.000014746 16 6 0.000011366 0.000017789 0.000000210 17 6 -0.000004216 0.000023489 0.000005955 18 6 0.000001699 -0.000043033 -0.000002944 19 6 0.000007046 0.000050037 0.000003427 20 6 0.000012764 -0.000015526 0.000007727 21 6 0.000005409 -0.000025483 -0.000023603 22 6 0.000017761 -0.000020079 0.000009456 23 6 0.000032005 -0.000003001 -0.000040248 24 6 -0.000025814 0.000012997 0.000027780 25 6 -0.000009845 0.000017299 -0.000002603 26 6 0.000014242 -0.000005059 -0.000021968 27 6 -0.000011338 0.000020503 0.000021505 28 6 -0.000001881 -0.000010401 -0.000016181 29 6 -0.000006037 0.000013919 0.000019099 30 6 -0.000003510 -0.000037724 -0.000024113 31 6 0.000008103 0.000003607 0.000002063 32 1 0.000006402 0.000001202 -0.000014425 33 1 0.000000350 -0.000002589 0.000015829 34 1 -0.000009259 -0.000010202 0.000006431 35 1 -0.000005504 -0.000003091 -0.000005072 36 1 0.000002254 0.000005550 0.000005039 37 1 -0.000007202 -0.000005032 0.000002799 38 1 0.000004504 -0.000002308 -0.000000302 39 1 -0.000003189 0.000001259 0.000000910 40 1 -0.000003659 0.000001837 -0.000001206 41 1 -0.000001465 0.000009743 -0.000004612 42 1 0.000009460 -0.000005310 0.000000683 43 1 0.000005092 -0.000000559 0.000005620 ------------------------------------------------------------------- Cartesian Forces: Max 0.000066056 RMS 0.000018358 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000072884 RMS 0.000013305 Search for a local minimum. Step number 10 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 DE= -4.28D-07 DEPred=-4.13D-07 R= 1.04D+00 Trust test= 1.04D+00 RLast= 6.37D-03 DXMaxT set to 3.46D-01 ITU= 0 1 1 1 0 1 0 -1 1 0 Eigenvalues --- 0.00420 0.00572 0.00983 0.01102 0.01181 Eigenvalues --- 0.01362 0.01534 0.01567 0.01679 0.01751 Eigenvalues --- 0.01794 0.01801 0.01827 0.01999 0.02044 Eigenvalues --- 0.02048 0.02119 0.02124 0.02131 0.02160 Eigenvalues --- 0.02170 0.02171 0.02173 0.02193 0.02206 Eigenvalues --- 0.02213 0.02216 0.02263 0.02295 0.02314 Eigenvalues --- 0.02361 0.02448 0.02474 0.02483 0.03536 Eigenvalues --- 0.03966 0.05091 0.05491 0.06933 0.07097 Eigenvalues --- 0.07968 0.08470 0.09315 0.12579 0.13880 Eigenvalues --- 0.15815 0.15924 0.15985 0.16000 0.16000 Eigenvalues --- 0.16001 0.16003 0.16012 0.16013 0.16096 Eigenvalues --- 0.16411 0.17387 0.20777 0.22047 0.22616 Eigenvalues --- 0.22931 0.23056 0.23412 0.23612 0.23668 Eigenvalues --- 0.23694 0.24002 0.24870 0.24917 0.24975 Eigenvalues --- 0.24997 0.25076 0.25253 0.25695 0.26100 Eigenvalues --- 0.26454 0.26560 0.28250 0.32492 0.32930 Eigenvalues --- 0.34209 0.34374 0.34832 0.34869 0.35047 Eigenvalues --- 0.35136 0.35157 0.35203 0.35276 0.35430 Eigenvalues --- 0.35592 0.35683 0.36129 0.36744 0.37377 Eigenvalues --- 0.40075 0.40775 0.41438 0.41743 0.42285 Eigenvalues --- 0.43484 0.44021 0.44295 0.45139 0.45366 Eigenvalues --- 0.46209 0.46395 0.46671 0.46834 0.48223 Eigenvalues --- 0.48812 0.49265 0.50795 0.51143 0.51708 Eigenvalues --- 0.53131 0.53239 0.53777 0.55006 0.55954 Eigenvalues --- 0.58820 0.65525 1.22388 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 10 9 8 7 6 5 4 RFO step: Lambda=-4.59743566D-07. DidBck=F Rises=F RFO-DIIS coefs: 2.02016 -0.38100 -0.44496 -0.13979 -0.02897 RFO-DIIS coefs: -0.01472 -0.01071 Iteration 1 RMS(Cart)= 0.00224383 RMS(Int)= 0.00000190 Iteration 2 RMS(Cart)= 0.00000316 RMS(Int)= 0.00000009 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000009 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.37820 -0.00002 0.00025 -0.00031 -0.00006 3.37813 R2 3.19695 -0.00003 0.00013 -0.00028 -0.00015 3.19680 R3 2.54990 0.00002 -0.00021 0.00021 -0.00000 2.54990 R4 2.59058 -0.00002 -0.00002 0.00016 0.00015 2.59072 R5 1.82723 -0.00001 -0.00014 0.00003 -0.00010 1.82713 R6 2.67815 -0.00003 0.00053 -0.00042 0.00011 2.67826 R7 2.57156 0.00000 0.00005 -0.00003 0.00002 2.57158 R8 2.49790 0.00007 -0.00019 0.00028 0.00009 2.49799 R9 2.57338 0.00003 0.00001 0.00005 0.00006 2.57344 R10 2.50368 0.00000 -0.00004 0.00005 0.00001 2.50369 R11 2.55257 -0.00004 0.00012 -0.00018 -0.00006 2.55251 R12 2.72615 0.00003 -0.00016 0.00021 0.00006 2.72621 R13 2.53891 0.00001 -0.00007 0.00012 0.00005 2.53896 R14 2.53946 0.00001 0.00007 -0.00008 -0.00001 2.53946 R15 2.20864 0.00001 0.00002 0.00000 0.00002 2.20865 R16 2.04337 0.00002 -0.00015 0.00014 -0.00001 2.04336 R17 2.04132 0.00001 -0.00014 0.00010 -0.00004 2.04129 R18 2.92985 0.00001 -0.00019 0.00019 0.00000 2.92986 R19 2.05685 -0.00000 -0.00010 0.00004 -0.00006 2.05680 R20 2.06547 0.00001 -0.00013 0.00009 -0.00004 2.06542 R21 2.95072 -0.00000 -0.00023 -0.00002 -0.00025 2.95048 R22 2.79029 -0.00002 0.00011 -0.00011 0.00001 2.79029 R23 2.63824 -0.00000 -0.00006 0.00004 -0.00002 2.63822 R24 2.63517 0.00002 0.00020 -0.00010 0.00010 2.63527 R25 2.62370 -0.00000 0.00006 -0.00004 0.00002 2.62371 R26 2.04690 0.00001 -0.00008 0.00008 -0.00000 2.04690 R27 2.63950 -0.00002 0.00022 -0.00024 -0.00002 2.63948 R28 2.60381 0.00003 -0.00014 0.00027 0.00012 2.60394 R29 2.05747 0.00001 -0.00011 0.00009 -0.00002 2.05746 R30 2.58560 0.00002 -0.00026 0.00024 -0.00002 2.58558 R31 2.60930 0.00001 -0.00001 -0.00003 -0.00004 2.60926 R32 2.05022 0.00001 -0.00010 0.00008 -0.00002 2.05021 R33 2.64819 0.00001 -0.00014 0.00018 0.00004 2.64823 R34 2.04385 0.00001 -0.00012 0.00009 -0.00003 2.04382 R35 2.76945 -0.00002 0.00008 -0.00010 -0.00002 2.76942 R36 2.65087 -0.00000 0.00003 -0.00003 -0.00000 2.65087 R37 2.65196 -0.00002 0.00009 -0.00012 -0.00003 2.65192 R38 2.61645 0.00002 -0.00005 0.00011 0.00006 2.61651 R39 2.05070 0.00000 -0.00012 0.00008 -0.00004 2.05067 R40 2.65208 -0.00001 0.00006 -0.00007 -0.00001 2.65207 R41 2.04926 0.00000 -0.00011 0.00006 -0.00005 2.04921 R42 2.65306 -0.00000 0.00005 -0.00003 0.00003 2.65308 R43 2.69241 0.00001 -0.00011 0.00010 -0.00002 2.69239 R44 2.61526 0.00002 -0.00009 0.00012 0.00003 2.61528 R45 2.04969 0.00000 -0.00009 0.00005 -0.00005 2.04965 R46 2.04928 0.00001 -0.00011 0.00010 -0.00001 2.04926 A1 1.54870 0.00001 -0.00006 0.00007 0.00001 1.54871 A2 1.89367 -0.00001 0.00004 -0.00005 -0.00001 1.89366 A3 1.78250 0.00003 -0.00017 0.00024 0.00007 1.78257 A4 1.77462 0.00006 -0.00026 0.00043 0.00017 1.77479 A5 1.91568 -0.00002 0.00009 -0.00020 -0.00011 1.91557 A6 2.10427 0.00003 -0.00023 0.00034 0.00011 2.10437 A7 2.25520 -0.00001 0.00014 -0.00013 0.00001 2.25522 A8 1.95364 -0.00001 -0.00001 -0.00003 -0.00003 1.95361 A9 2.02215 -0.00005 0.00029 -0.00045 -0.00016 2.02199 A10 2.14677 0.00002 -0.00011 0.00018 0.00007 2.14684 A11 2.11422 0.00003 -0.00018 0.00028 0.00010 2.11432 A12 1.92968 -0.00000 0.00006 -0.00002 0.00003 1.92972 A13 2.21821 0.00001 -0.00001 0.00010 0.00009 2.21830 A14 2.13529 -0.00001 -0.00005 -0.00008 -0.00012 2.13516 A15 1.94504 0.00002 -0.00018 0.00022 0.00004 1.94508 A16 1.88132 -0.00001 0.00010 -0.00017 -0.00006 1.88126 A17 1.91205 -0.00000 0.00017 -0.00009 0.00009 1.91214 A18 1.92725 0.00000 0.00008 -0.00000 0.00007 1.92733 A19 1.88583 -0.00000 -0.00011 0.00007 -0.00004 1.88579 A20 1.91236 -0.00000 -0.00006 -0.00004 -0.00010 1.91226 A21 1.81941 -0.00000 -0.00013 0.00010 -0.00003 1.81939 A22 1.94160 -0.00002 0.00019 -0.00027 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2.10214 -0.00002 0.00018 -0.00031 -0.00013 2.10201 A42 2.12048 0.00001 -0.00012 0.00038 0.00026 2.12074 A43 2.23344 -0.00000 0.00007 -0.00014 -0.00007 2.23337 A44 2.04311 0.00000 -0.00004 0.00004 0.00000 2.04311 A45 2.00642 -0.00000 -0.00002 0.00009 0.00006 2.00649 A46 1.96668 0.00000 -0.00002 0.00002 0.00001 1.96669 A47 2.18569 -0.00001 0.00004 -0.00008 -0.00005 2.18564 A48 2.12938 0.00001 -0.00003 0.00008 0.00005 2.12943 A49 1.95177 0.00001 0.00001 0.00003 0.00004 1.95181 A50 2.09854 -0.00000 0.00011 -0.00006 0.00005 2.09859 A51 2.23284 -0.00000 -0.00012 0.00003 -0.00010 2.23274 A52 2.00380 -0.00001 0.00007 -0.00010 -0.00003 2.00377 A53 2.09725 0.00001 0.00005 0.00005 0.00011 2.09736 A54 2.18212 0.00000 -0.00012 0.00004 -0.00008 2.18204 A55 2.12057 -0.00001 -0.00006 0.00001 -0.00005 2.12052 A56 2.08578 -0.00000 0.00005 -0.00005 -0.00000 2.08578 A57 2.07683 0.00001 0.00001 0.00003 0.00005 2.07688 A58 2.10764 -0.00000 0.00000 -0.00003 -0.00003 2.10761 A59 2.10302 0.00000 -0.00002 0.00001 -0.00000 2.10302 A60 2.07252 0.00000 0.00001 0.00002 0.00003 2.07255 A61 2.09082 -0.00000 -0.00003 0.00001 -0.00002 2.09080 A62 2.10124 0.00000 -0.00000 0.00001 0.00000 2.10125 A63 2.09112 0.00000 0.00004 -0.00002 0.00002 2.09114 A64 2.09256 0.00000 0.00004 -0.00000 0.00004 2.09260 A65 2.09419 -0.00000 -0.00005 0.00001 -0.00004 2.09415 A66 2.09644 -0.00000 0.00000 -0.00001 -0.00001 2.09643 A67 2.09100 -0.00000 -0.00002 -0.00001 -0.00003 2.09097 A68 2.09036 0.00000 0.00003 -0.00001 0.00002 2.09038 A69 2.10183 0.00000 -0.00001 0.00002 0.00001 2.10184 A70 2.10753 0.00000 -0.00001 -0.00000 -0.00001 2.10752 A71 2.07538 0.00000 -0.00004 0.00006 0.00002 2.07540 A72 2.10028 -0.00000 0.00004 -0.00006 -0.00002 2.10027 A73 3.14116 0.00000 -0.00018 0.00010 -0.00008 3.14108 A74 3.14186 -0.00001 0.00018 -0.00062 -0.00044 3.14142 D1 -0.01406 -0.00001 0.00017 -0.00056 -0.00040 -0.01445 D2 3.07074 -0.00001 0.00007 -0.00019 -0.00011 3.07062 D3 0.00492 0.00002 -0.00035 0.00071 0.00036 0.00529 D4 3.13803 0.00000 -0.00038 -0.00002 -0.00040 3.13763 D5 -2.98145 -0.00001 0.00197 -0.00065 0.00132 -2.98013 D6 -0.93815 0.00001 0.00222 -0.00055 0.00168 -0.93647 D7 1.20713 0.00000 0.00189 -0.00050 0.00140 1.20853 D8 0.00372 -0.00001 0.00019 -0.00050 -0.00031 0.00341 D9 3.13495 -0.00000 0.00009 -0.00005 0.00004 3.13500 D10 -0.01226 0.00001 -0.00005 0.00018 0.00013 -0.01213 D11 3.13319 0.00001 0.00006 0.00014 0.00021 3.13340 D12 -0.01338 -0.00001 0.00020 -0.00044 -0.00024 -0.01362 D13 -3.03110 -0.00001 0.00021 -0.00051 -0.00030 -3.03140 D14 0.00599 0.00001 -0.00025 0.00059 0.00034 0.00633 D15 -3.12546 0.00000 -0.00014 0.00015 0.00000 -3.12546 D16 0.01707 0.00000 -0.00010 0.00016 0.00007 0.01713 D17 -3.12816 0.00000 -0.00020 0.00020 -0.00001 -3.12817 D18 3.02091 0.00000 -0.00014 0.00028 0.00014 3.02105 D19 -0.12432 0.00000 -0.00025 0.00032 0.00007 -0.12425 D20 1.72333 -0.00000 -0.00021 0.00008 -0.00013 1.72321 D21 -0.39405 -0.00001 -0.00026 0.00005 -0.00020 -0.39425 D22 -2.47382 0.00000 -0.00034 0.00025 -0.00009 -2.47391 D23 -1.26761 0.00000 -0.00018 -0.00001 -0.00019 -1.26780 D24 2.89819 -0.00000 -0.00023 -0.00004 -0.00027 2.89792 D25 0.81843 0.00001 -0.00032 0.00016 -0.00016 0.81827 D26 0.01949 0.00001 0.00007 0.00024 0.00031 0.01980 D27 -3.06740 0.00000 0.00016 -0.00011 0.00005 -3.06735 D28 -0.01604 0.00000 -0.00035 0.00032 -0.00003 -0.01608 D29 3.13142 -0.00000 -0.00009 0.00010 0.00002 3.13144 D30 1.18803 -0.00000 0.00001 0.00007 0.00008 1.18811 D31 -0.88482 0.00001 -0.00023 0.00026 0.00002 -0.88480 D32 -2.98481 -0.00000 -0.00025 -0.00002 -0.00026 -2.98507 D33 -3.00475 -0.00000 0.00008 -0.00000 0.00008 -3.00467 D34 1.20559 0.00001 -0.00017 0.00019 0.00002 1.20561 D35 -0.89439 -0.00000 -0.00018 -0.00008 -0.00026 -0.89466 D36 -0.91350 -0.00000 -0.00002 -0.00001 -0.00003 -0.91352 D37 -2.98634 0.00001 -0.00027 0.00018 -0.00008 -2.98643 D38 1.19686 -0.00001 -0.00028 -0.00009 -0.00037 1.19649 D39 -0.08655 0.00000 -0.00002 0.00003 0.00001 -0.08654 D40 -3.10414 -0.00000 0.00030 -0.00050 -0.00020 -3.10434 D41 1.90788 0.00000 0.00004 0.00009 0.00013 1.90801 D42 -1.10971 -0.00000 0.00036 -0.00043 -0.00007 -1.10978 D43 -2.25967 0.00001 0.00033 0.00012 0.00046 -2.25921 D44 1.00592 0.00000 0.00065 -0.00040 0.00025 1.00618 D45 0.20972 0.00000 -0.00020 -0.00029 -0.00049 0.20923 D46 -2.95543 -0.00000 -0.00016 -0.00044 -0.00060 -2.95604 D47 -1.81642 0.00001 -0.00003 -0.00029 -0.00032 -1.81674 D48 1.30161 0.00000 0.00001 -0.00044 -0.00043 1.30118 D49 2.37313 -0.00001 -0.00030 -0.00052 -0.00081 2.37232 D50 -0.79202 -0.00002 -0.00026 -0.00067 -0.00093 -0.79295 D51 -3.03880 -0.00001 -0.00009 -0.00016 -0.00025 -3.03904 D52 0.04272 -0.00000 -0.00018 0.00018 0.00000 0.04272 D53 -0.01757 0.00000 -0.00041 0.00039 -0.00003 -0.01760 D54 3.06395 0.00001 -0.00050 0.00072 0.00022 3.06417 D55 -0.00970 -0.00000 0.00056 -0.00035 0.00021 -0.00949 D56 3.06855 0.00000 0.00027 0.00016 0.00044 3.06899 D57 -3.02886 -0.00001 0.00085 -0.00085 -0.00000 -3.02886 D58 0.04940 0.00000 0.00056 -0.00034 0.00022 0.04961 D59 -3.13838 -0.00000 0.00027 -0.00031 -0.00004 -3.13842 D60 -0.03826 -0.00000 -0.00009 -0.00007 -0.00016 -0.03842 D61 0.06168 -0.00001 0.00035 -0.00064 -0.00029 0.06139 D62 -3.12139 -0.00001 -0.00000 -0.00040 -0.00040 -3.12179 D63 -3.12139 0.00000 0.00009 -0.00003 0.00006 -3.12133 D64 0.06164 0.00000 0.00020 0.00008 0.00028 0.06192 D65 0.06213 0.00000 0.00044 -0.00027 0.00017 0.06231 D66 -3.03803 0.00000 0.00056 -0.00016 0.00040 -3.03763 D67 -0.03005 0.00000 -0.00031 0.00032 0.00001 -0.03003 D68 3.06811 -0.00000 -0.00043 0.00020 -0.00023 3.06788 D69 3.05140 0.00000 -0.00050 0.00052 0.00001 3.05142 D70 -0.02530 -0.00000 -0.00020 -0.00002 -0.00021 -0.02551 D71 0.03579 -0.00001 -0.00011 -0.00038 -0.00050 0.03529 D72 3.11558 -0.00000 -0.00022 0.00002 -0.00019 3.11539 D73 -3.08266 -0.00001 -0.00015 -0.00023 -0.00039 -3.08304 D74 -0.00287 0.00000 -0.00026 0.00017 -0.00008 -0.00295 D75 0.00509 -0.00001 0.00048 -0.00076 -0.00028 0.00481 D76 3.14049 -0.00001 0.00020 -0.00053 -0.00033 3.14016 D77 -3.12720 0.00000 0.00051 0.00005 0.00056 -3.12664 D78 0.00819 0.00001 0.00024 0.00027 0.00050 0.00870 D79 -3.10036 0.00002 0.00317 0.00100 0.00417 -3.09620 D80 0.03878 0.00002 0.00305 0.00099 0.00404 0.04282 D81 0.04773 0.00002 0.00346 0.00077 0.00423 0.05196 D82 -3.09631 0.00002 0.00334 0.00076 0.00410 -3.09221 D83 3.14062 -0.00000 -0.00002 -0.00000 -0.00002 3.14060 D84 0.00355 0.00000 0.00028 0.00004 0.00032 0.00387 D85 0.00147 0.00000 0.00010 0.00000 0.00011 0.00157 D86 -3.13561 0.00000 0.00040 0.00005 0.00045 -3.13516 D87 -3.14067 0.00000 0.00001 -0.00001 0.00000 -3.14067 D88 0.00109 0.00000 0.00003 0.00004 0.00006 0.00115 D89 -0.00146 -0.00000 -0.00011 -0.00001 -0.00012 -0.00158 D90 3.14029 -0.00000 -0.00009 0.00003 -0.00006 3.14023 D91 -0.00059 -0.00000 -0.00004 -0.00001 -0.00004 -0.00063 D92 -3.14049 0.00000 0.00005 0.00002 0.00007 -3.14042 D93 3.13656 -0.00000 -0.00033 -0.00005 -0.00038 3.13619 D94 -0.00334 -0.00000 -0.00024 -0.00003 -0.00027 -0.00361 D95 -0.00031 0.00000 -0.00003 0.00002 -0.00001 -0.00032 D96 -3.14071 0.00000 0.00002 0.00004 0.00006 -3.14065 D97 3.13960 -0.00000 -0.00011 -0.00001 -0.00012 3.13948 D98 -0.00080 -0.00000 -0.00006 0.00001 -0.00005 -0.00085 D99 0.00032 -0.00000 0.00002 -0.00003 -0.00001 0.00031 D100 -3.14113 -0.00000 0.00001 -0.00005 -0.00004 -3.14117 D101 3.14072 -0.00000 -0.00003 -0.00005 -0.00007 3.14064 D102 -0.00073 -0.00000 -0.00004 -0.00007 -0.00011 -0.00084 D103 0.00058 0.00000 0.00005 0.00002 0.00007 0.00065 D104 -3.14118 -0.00000 0.00003 -0.00002 0.00001 -3.14117 D105 -3.14116 0.00000 0.00006 0.00005 0.00011 -3.14105 D106 0.00027 0.00000 0.00004 0.00000 0.00005 0.00032 Item Value Threshold Converged? Maximum Force 0.000073 0.000002 NO RMS Force 0.000013 0.000001 NO Maximum Displacement 0.012979 0.000006 NO RMS Displacement 0.002244 0.000004 NO Predicted change in Energy=-2.278886D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.184494 5.355865 7.776851 2 9 0 0.037634 7.362797 1.076887 3 9 0 2.832401 10.169101 4.824113 4 8 0 2.574225 5.935644 5.054470 5 1 0 1.624245 5.755690 5.052010 6 7 0 4.940683 6.173196 1.644112 7 7 0 4.793826 8.218110 2.632164 8 7 0 4.642781 7.223799 3.550335 9 7 0 1.777038 7.735821 8.788283 10 7 0 0.071796 9.101743 16.076616 11 6 0 4.972718 7.527569 1.515699 12 6 0 4.721157 6.021970 2.938832 13 6 0 4.284652 7.531968 4.913423 14 6 0 2.766374 7.335952 5.158762 15 6 0 1.974825 8.099596 4.050594 16 6 0 1.292769 7.381650 3.066514 17 6 0 0.696502 8.069946 2.018472 18 6 0 0.720045 9.464457 1.942932 19 6 0 1.423647 10.150087 2.909155 20 6 0 2.048727 9.486906 3.929702 21 6 0 2.376954 7.854727 6.485206 22 6 0 2.092971 7.135004 7.628817 23 6 0 1.811517 5.510898 9.419596 24 6 0 1.629639 6.850559 9.788506 25 6 0 1.296152 7.313324 11.138459 26 6 0 1.188694 6.419244 12.214033 27 6 0 0.873905 6.873396 13.483587 28 6 0 0.659904 8.243250 13.701016 29 6 0 0.766170 9.146547 12.631512 30 6 0 1.081365 8.681194 11.366833 31 6 0 0.336896 8.715185 15.005954 32 1 0 5.141926 8.025799 0.571058 33 1 0 4.616002 5.091628 3.477577 34 1 0 1.262840 6.298894 3.069385 35 1 0 0.154038 9.956457 1.153647 36 1 0 2.322019 8.932475 6.597008 37 1 0 1.731111 4.632309 10.045177 38 1 0 1.355682 5.357255 12.066120 39 1 0 0.793409 6.177142 14.311032 40 1 0 0.600743 10.204845 12.801969 41 1 0 1.166041 9.371301 10.534634 42 1 0 4.570620 8.564121 5.107122 43 1 0 4.825864 6.868575 5.592829 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.316166 0.000000 3 F 5.683809 5.452317 0.000000 4 O 2.810585 4.928714 4.247573 0.000000 5 H 2.810427 4.571840 4.581459 0.966877 0.000000 6 N 6.773116 5.077084 5.524899 4.157776 4.773557 7 N 6.439632 5.076594 3.529617 4.000481 4.686727 8 N 5.234098 5.229210 3.684398 2.863684 3.677218 9 N 2.617862 7.913930 4.769621 4.221078 4.231312 10 N 9.347791 15.100230 11.635249 11.737718 11.625322 11 C 7.189750 4.957293 4.743865 4.561786 5.182405 12 C 5.503161 5.215365 4.931570 3.015410 3.758629 13 C 4.164770 5.725800 3.011889 2.343865 3.201896 14 C 3.333724 4.910035 2.853608 1.417272 1.952711 15 C 4.632171 3.624708 2.369940 2.459621 2.572865 16 C 5.204445 2.352516 3.637238 2.772188 2.587626 17 C 6.537529 1.349350 4.103674 4.159131 3.926683 18 C 7.284212 2.373329 3.641397 5.056894 4.923301 19 C 6.874438 3.612093 2.377396 4.867004 4.893136 20 C 5.646634 4.085937 1.370951 3.762009 3.919404 21 C 2.819521 5.913063 2.884958 2.401832 2.650769 22 C 1.787631 6.870523 4.197483 2.880509 2.960093 23 C 1.691673 8.727942 6.622652 4.451568 4.378448 24 C 2.566852 8.870692 6.091351 4.913289 4.861396 25 C 3.990139 10.140095 7.098344 6.367605 6.291163 26 C 4.670223 11.236158 8.448321 7.308414 7.205872 27 C 6.048750 12.444479 9.470157 8.649883 8.538370 28 C 6.764399 12.670084 9.339596 9.151635 9.051144 29 C 6.320494 11.714174 8.140664 8.425587 8.347638 30 C 5.016241 10.426434 6.934492 7.043621 6.980708 31 C 8.182822 13.997764 10.583539 10.571826 10.464076 32 H 8.233978 5.171965 5.293026 5.573403 6.132406 33 H 4.946292 5.646500 5.547533 2.714371 3.445349 34 H 4.888658 2.569644 4.530021 2.406707 2.087219 35 H 8.315950 2.597405 4.548755 6.102513 5.916517 36 H 3.768698 6.176895 2.221011 3.379945 3.600815 37 H 2.423715 9.526471 7.689501 5.226536 5.119095 38 H 4.368611 11.248230 8.819366 7.140211 7.030549 39 H 6.730910 13.308628 10.492610 9.429399 9.305773 40 H 7.160494 12.077742 8.284187 9.063357 8.994687 41 H 4.976580 9.734288 6.001941 6.619586 6.583447 42 H 4.807697 6.183359 2.382742 3.301099 4.070804 43 H 3.746342 6.600389 3.931704 2.496011 3.432399 6 7 8 9 10 6 N 0.000000 7 N 2.275848 0.000000 8 N 2.196861 1.361803 0.000000 9 N 7.968037 6.872511 5.992557 0.000000 10 N 15.510629 14.276963 13.465819 7.608771 0.000000 11 C 1.360823 1.324894 2.083477 7.946459 15.444007 12 C 1.321878 2.218639 1.350730 6.769136 14.272454 13 C 3.600699 2.436020 1.442648 4.619980 12.034502 14 C 4.293296 3.357449 2.473969 3.783133 11.383246 15 C 4.277673 3.157967 2.852239 4.755749 12.216834 16 C 4.097666 3.625704 3.388448 5.753137 13.179994 17 C 4.663784 4.145677 4.316907 6.863639 14.109794 18 C 5.360549 4.315567 4.795013 7.138925 14.153191 19 C 5.457613 3.894531 4.397397 6.365352 13.278123 20 C 4.956612 3.290747 3.463335 5.171646 12.312763 21 C 5.730309 4.562811 3.761051 2.382898 9.943036 22 C 6.697107 5.782238 4.810762 1.343560 8.906094 23 C 8.407643 7.892553 6.737826 2.313013 7.761232 24 C 8.817766 7.943268 6.937803 1.343824 6.858209 25 C 10.233529 9.241721 8.293827 2.435792 5.392855 26 C 11.218788 10.394475 9.361501 3.716893 4.833508 27 C 12.538027 11.615826 10.629991 4.858529 3.511796 28 C 12.960676 11.815643 10.951662 5.063637 2.593522 29 C 12.123957 10.819934 10.059466 4.216920 3.514670 30 C 10.757123 9.502171 8.712366 2.833128 4.835096 31 C 14.359505 13.161382 12.328669 6.456981 1.168770 32 H 2.150367 2.099122 3.125451 8.884218 16.348890 33 H 2.153323 3.243645 2.133580 6.576858 13.980937 34 H 3.946357 4.042575 3.537055 5.919032 13.358989 35 H 6.120914 5.170638 5.775842 8.114987 14.947652 36 H 6.245174 4.726535 4.193772 2.555518 9.744492 37 H 9.124340 8.785839 7.574736 3.348683 7.688135 38 H 11.051527 10.440539 9.317059 4.071773 5.635036 39 H 13.328570 12.512588 11.476313 5.822179 3.491605 40 H 12.632776 11.178282 10.526986 4.856895 3.495702 41 H 10.174340 8.771529 8.091967 2.469384 5.655404 42 H 4.224441 2.508976 2.055542 4.694798 11.868372 43 H 4.011122 3.253892 2.081222 4.500931 11.725954 11 12 13 14 15 11 C 0.000000 12 C 2.086964 0.000000 13 C 3.466696 2.523815 0.000000 14 C 4.263400 3.236637 1.550414 0.000000 15 C 3.967401 3.618686 2.530212 1.561326 0.000000 16 C 3.996041 3.690376 3.519237 2.559512 1.396088 17 C 4.339698 4.608592 4.641658 3.832041 2.400940 18 C 4.692472 5.371353 5.026406 4.365726 2.807055 19 C 4.627659 5.283541 4.365431 3.844867 2.410641 20 C 4.268036 4.486590 3.128713 2.579187 1.394526 21 C 5.616139 4.629369 2.492786 1.476559 2.479718 22 C 6.768845 5.490189 3.512038 2.568078 3.707840 23 C 8.748242 7.122324 5.523288 4.732576 5.962735 24 C 8.948400 7.560561 5.592839 4.791900 5.882422 25 C 10.303424 8.979540 6.908691 6.157827 7.163564 26 C 11.401823 9.933050 8.007623 7.287405 8.371579 27 C 12.667223 11.256915 9.247412 8.549743 9.575852 28 C 12.945830 11.715480 9.532392 8.844801 9.740652 29 C 11.994892 10.924878 8.634551 7.944876 8.728637 30 C 10.654497 9.557759 7.295770 6.571839 7.393502 31 C 14.313918 13.118330 10.901558 10.235811 11.094218 32 H 1.081301 3.130292 4.453641 5.212117 4.705650 33 H 3.148018 1.080203 2.850738 3.359241 4.043765 34 H 4.205565 3.471842 3.748639 2.775175 2.170766 35 H 5.408351 6.286943 6.089009 5.452733 3.893006 36 H 5.900819 5.254442 2.940715 2.194285 2.701565 37 H 9.573011 7.834008 6.423667 5.679657 6.929395 38 H 11.362420 9.750675 8.029279 7.322355 8.494259 39 H 13.528150 12.032383 10.116293 9.433954 10.505626 40 H 12.396042 11.478490 9.107393 8.446248 9.105314 41 H 9.961493 9.030675 6.686322 5.966885 6.656887 42 H 3.759580 3.344649 1.088410 2.183202 2.840807 43 H 4.132654 2.787724 1.092975 2.156005 3.467323 16 17 18 19 20 16 C 0.000000 17 C 1.388409 0.000000 18 C 2.434859 1.396754 0.000000 19 C 2.775992 2.376771 1.377944 0.000000 20 C 2.397638 2.736620 2.390221 1.368229 0.000000 21 C 3.617556 4.777233 5.095962 4.354952 3.049973 22 C 4.638509 5.856639 6.296076 5.640384 4.383703 23 C 6.643076 7.910033 8.527746 8.003646 6.782613 24 C 6.751349 7.920296 8.319427 7.632482 6.438287 25 C 8.072234 9.170944 9.461341 8.705453 7.566835 26 C 9.198596 10.340046 10.723268 10.027719 8.875829 27 C 10.437872 11.528749 11.828947 11.084111 9.974335 28 C 10.688101 11.683887 11.821485 10.985608 9.947567 29 C 9.740706 10.667734 10.693406 9.796101 8.802403 30 C 8.404094 9.376225 9.463295 8.591106 7.542935 31 C 12.051648 13.008472 13.090101 12.229984 11.234290 32 H 4.632304 4.675335 4.848176 4.879027 4.794080 33 H 4.056729 5.134379 6.054358 6.008514 5.110164 34 H 1.083173 2.135834 3.403574 3.857878 3.394287 35 H 3.403733 2.145020 1.088760 2.175134 3.393643 36 H 3.991090 4.934496 4.950732 3.986214 2.737992 37 H 7.513505 8.792939 9.487797 9.025698 7.814540 38 H 9.224697 10.428252 10.943129 10.335659 9.150717 39 H 11.319867 12.437811 12.797724 12.090670 10.968244 40 H 10.160138 10.993215 10.884902 9.927131 9.018271 41 H 7.729657 8.627805 8.603775 7.669472 6.664655 42 H 4.038146 4.979233 5.064546 4.153286 2.932199 43 H 4.373588 5.592044 6.076027 5.435578 4.163429 21 22 23 24 25 21 C 0.000000 22 C 1.380759 0.000000 23 C 3.797881 2.433891 0.000000 24 C 3.532510 2.227070 1.401380 0.000000 25 C 4.807704 3.603374 2.543390 1.465516 0.000000 26 C 6.024288 4.728027 3.003645 2.502728 1.402778 27 C 7.224923 5.986058 4.387658 3.771641 2.423109 28 C 7.427458 6.336678 5.207929 4.264704 2.799334 29 C 6.483865 5.552806 4.962570 3.754973 2.422972 30 C 5.117800 4.169749 3.791521 2.478496 1.403337 31 C 8.803714 7.746155 6.606766 5.689444 4.224086 32 H 6.530810 7.739613 9.783301 9.933715 11.267988 33 H 4.657669 5.270092 6.583958 7.200002 8.639817 34 H 3.915316 4.709206 6.422395 6.751701 8.132658 35 H 6.146881 7.324472 9.530800 9.294342 10.391681 36 H 1.084923 2.085185 4.464841 3.872910 4.929384 37 H 4.845048 3.497602 1.081543 2.235355 2.927849 38 H 6.198949 4.836697 2.689885 2.737249 2.165711 39 H 8.158767 6.874472 5.040494 4.648227 3.407181 40 H 6.969898 6.197754 5.910969 4.625021 3.407602 41 H 4.490455 3.782063 4.069726 2.669414 2.148675 42 H 2.685986 3.813144 5.960894 5.788007 6.975934 43 H 2.786753 3.418324 5.057046 5.274456 6.588678 26 27 28 29 30 26 C 0.000000 27 C 1.384598 0.000000 28 C 2.411998 1.403414 0.000000 29 C 2.791235 2.429991 1.403950 0.000000 30 C 2.417785 2.791384 2.412019 1.383949 0.000000 31 C 3.713721 2.449116 1.424753 2.451188 3.714646 32 H 12.400320 13.648349 13.875576 12.878582 11.552768 33 H 9.478116 10.830430 11.406232 10.726514 9.360502 34 H 9.145740 10.437285 10.824769 9.989498 8.634577 35 H 11.658239 12.729921 12.673888 11.522675 10.334186 36 H 6.257135 7.332245 7.328341 6.235522 4.934936 37 H 2.862043 4.192843 5.248956 5.291369 4.308412 38 H 1.085166 2.130728 3.389094 3.876329 3.407759 39 H 2.147619 1.084396 2.158413 3.411583 3.875759 40 H 3.875839 3.411418 2.158620 1.084627 2.147586 41 H 3.396400 3.875719 3.399212 2.146464 1.084422 42 H 8.157580 9.310715 9.447310 8.451598 7.167467 43 H 7.567777 8.825082 9.218874 8.438799 7.116599 31 32 33 34 35 31 C 0.000000 32 H 15.229241 0.000000 33 H 12.819687 4.163389 0.000000 34 H 12.213824 4.926576 3.587172 0.000000 35 H 13.909012 5.380138 6.998309 4.275192 0.000000 36 H 8.642818 6.714612 5.453926 4.527883 5.948013 37 H 6.574421 10.625835 7.187972 7.187382 10.482987 38 H 4.577799 12.393273 9.190392 9.046355 11.902885 39 H 2.670764 14.529764 11.539251 11.252103 13.704336 40 H 2.673247 13.227462 11.367127 10.507997 11.659530 41 H 4.594635 10.811609 8.945384 8.073351 9.453544 42 H 10.767271 4.603483 3.836102 4.497224 6.088905 43 H 10.590926 5.163066 2.770536 4.403117 7.146140 36 37 38 39 40 36 H 0.000000 37 H 5.543508 0.000000 38 H 6.605089 2.179611 0.000000 39 H 8.332748 4.632852 2.455198 0.000000 40 H 6.563784 6.319081 4.960900 4.305436 0.000000 41 H 4.127197 4.797596 4.300463 4.960110 2.480960 42 H 2.722435 6.921441 8.309481 10.231176 8.812637 43 H 3.396661 5.865304 7.498649 9.630464 8.997446 41 42 43 41 H 0.000000 42 H 6.457600 0.000000 43 H 6.639231 1.782116 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): 0.3451217 0.0570178 0.0542935 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2809.5102849271 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 : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ 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-32963.chk" B after Tr= -0.003927 0.001944 -0.000954 Rot= 1.000000 -0.000029 0.000006 0.000137 Ang= -0.02 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37044588. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1791. Iteration 1 A*A^-1 deviation from orthogonality is 3.79D-15 for 2305 2125. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1791. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2567 1747. Error on total polarization charges = 0.00867 SCF Done: E(RM06L) = -1754.61364881 A.U. after 10 cycles NFock= 10 Conv=0.90D-08 -V/T= 2.0065 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000003930 0.000005904 0.000015943 2 9 -0.000002788 -0.000008180 -0.000014099 3 9 -0.000028713 -0.000029551 -0.000029309 4 8 0.000056545 0.000033149 -0.000037896 5 1 -0.000039714 -0.000004068 0.000006470 6 7 0.000016232 -0.000006536 -0.000003657 7 7 0.000010400 0.000017329 0.000010759 8 7 0.000008872 -0.000001611 -0.000044270 9 7 0.000010551 0.000006478 0.000003703 10 7 0.000010213 0.000002473 -0.000012058 11 6 -0.000026806 -0.000012518 0.000036910 12 6 -0.000002479 0.000013422 0.000015830 13 6 -0.000038050 0.000000471 -0.000002216 14 6 -0.000020559 -0.000065927 0.000037710 15 6 0.000006560 0.000048813 -0.000033241 16 6 0.000000420 -0.000004999 -0.000007537 17 6 0.000009706 0.000026533 0.000029893 18 6 0.000003813 -0.000028546 0.000008087 19 6 -0.000017687 -0.000001314 -0.000038506 20 6 0.000056266 -0.000003902 0.000077875 21 6 0.000025127 0.000003544 -0.000025009 22 6 -0.000016383 -0.000015157 0.000014848 23 6 -0.000010184 0.000008975 -0.000018071 24 6 0.000003918 0.000004269 0.000015229 25 6 -0.000001950 0.000010430 -0.000006900 26 6 -0.000000010 0.000021093 0.000001487 27 6 -0.000001442 0.000021985 -0.000019330 28 6 0.000011603 0.000003309 -0.000020812 29 6 0.000000951 -0.000017957 0.000009842 30 6 -0.000009711 -0.000023666 -0.000003857 31 6 -0.000029522 0.000005107 0.000025965 32 1 0.000005663 0.000003110 -0.000010659 33 1 -0.000003997 -0.000023698 0.000008945 34 1 -0.000000594 -0.000014242 -0.000006368 35 1 -0.000000428 0.000011480 -0.000012071 36 1 0.000000552 0.000019038 0.000006127 37 1 -0.000005041 -0.000013008 0.000012238 38 1 0.000004656 -0.000020307 -0.000005038 39 1 -0.000003288 -0.000009028 0.000013613 40 1 -0.000005071 0.000018257 0.000002465 41 1 0.000000050 0.000013251 -0.000010175 42 1 0.000002788 0.000022859 0.000006348 43 1 0.000015603 -0.000017064 0.000000792 ------------------------------------------------------------------- Cartesian Forces: Max 0.000077875 RMS 0.000020347 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000052749 RMS 0.000011769 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= -2.51D-07 DEPred=-2.28D-07 R= 1.10D+00 Trust test= 1.10D+00 RLast= 9.11D-03 DXMaxT set to 3.46D-01 ITU= 0 0 1 1 1 0 1 0 -1 1 0 Eigenvalues --- 0.00219 0.00572 0.00981 0.01106 0.01181 Eigenvalues --- 0.01376 0.01531 0.01566 0.01679 0.01772 Eigenvalues --- 0.01799 0.01817 0.01830 0.02001 0.02045 Eigenvalues --- 0.02048 0.02121 0.02125 0.02131 0.02161 Eigenvalues --- 0.02170 0.02172 0.02176 0.02193 0.02207 Eigenvalues --- 0.02213 0.02236 0.02281 0.02306 0.02318 Eigenvalues --- 0.02362 0.02448 0.02478 0.02485 0.03596 Eigenvalues --- 0.04208 0.05129 0.05505 0.07096 0.07186 Eigenvalues --- 0.08361 0.08532 0.09315 0.12642 0.14033 Eigenvalues --- 0.15813 0.15927 0.15997 0.16000 0.16000 Eigenvalues --- 0.16002 0.16004 0.16010 0.16072 0.16103 Eigenvalues --- 0.16428 0.17495 0.20752 0.22045 0.22600 Eigenvalues --- 0.22835 0.22992 0.23462 0.23642 0.23670 Eigenvalues --- 0.23946 0.24089 0.24839 0.24918 0.24982 Eigenvalues --- 0.24999 0.25163 0.25322 0.26020 0.26109 Eigenvalues --- 0.26483 0.26714 0.28260 0.32801 0.34180 Eigenvalues --- 0.34280 0.34437 0.34837 0.34979 0.35051 Eigenvalues --- 0.35140 0.35172 0.35267 0.35432 0.35484 Eigenvalues --- 0.35604 0.36164 0.36333 0.37286 0.38040 Eigenvalues --- 0.40194 0.41342 0.41463 0.42156 0.42286 Eigenvalues --- 0.43515 0.44133 0.44778 0.45170 0.45710 Eigenvalues --- 0.46195 0.46526 0.46701 0.47112 0.48549 Eigenvalues --- 0.48836 0.49403 0.50967 0.51221 0.52568 Eigenvalues --- 0.53176 0.53764 0.54740 0.55922 0.58476 Eigenvalues --- 0.58791 0.65877 1.22560 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 11 10 9 8 7 6 5 4 RFO step: Lambda=-2.37148901D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.26327 0.21193 -0.24422 -0.17506 -0.03450 RFO-DIIS coefs: -0.01636 -0.01054 0.00548 Iteration 1 RMS(Cart)= 0.00154748 RMS(Int)= 0.00000098 Iteration 2 RMS(Cart)= 0.00000162 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 3.37813 -0.00000 0.00006 -0.00005 0.00001 3.37814 R2 3.19680 -0.00000 -0.00002 -0.00003 -0.00005 3.19675 R3 2.54990 0.00002 -0.00007 0.00006 -0.00001 2.54989 R4 2.59072 -0.00005 0.00004 -0.00004 -0.00001 2.59071 R5 1.82713 0.00004 -0.00010 0.00009 -0.00001 1.82713 R6 2.67826 -0.00003 0.00022 -0.00016 0.00007 2.67832 R7 2.57158 0.00001 0.00003 -0.00001 0.00002 2.57161 R8 2.49799 -0.00000 -0.00004 0.00004 0.00001 2.49799 R9 2.57344 -0.00001 0.00002 -0.00001 0.00001 2.57345 R10 2.50369 -0.00001 -0.00001 0.00000 -0.00001 2.50367 R11 2.55251 -0.00001 0.00002 -0.00004 -0.00002 2.55249 R12 2.72621 -0.00001 -0.00003 0.00002 -0.00001 2.72620 R13 2.53896 0.00000 -0.00001 0.00002 0.00001 2.53897 R14 2.53946 -0.00001 0.00003 -0.00003 -0.00000 2.53945 R15 2.20865 -0.00001 0.00001 -0.00001 0.00000 2.20866 R16 2.04336 0.00001 -0.00006 0.00007 0.00000 2.04336 R17 2.04129 0.00002 -0.00007 0.00009 0.00001 2.04130 R18 2.92986 -0.00002 -0.00007 -0.00001 -0.00008 2.92978 R19 2.05680 0.00002 -0.00006 0.00008 0.00001 2.05681 R20 2.06542 0.00002 -0.00007 0.00007 -0.00000 2.06542 R21 2.95048 0.00001 -0.00013 0.00005 -0.00009 2.95039 R22 2.79029 0.00001 0.00003 0.00001 0.00004 2.79033 R23 2.63822 0.00001 -0.00003 0.00003 0.00000 2.63822 R24 2.63527 -0.00003 0.00011 -0.00008 0.00003 2.63530 R25 2.62371 -0.00001 0.00002 -0.00002 0.00000 2.62372 R26 2.04690 0.00001 -0.00004 0.00005 0.00001 2.04691 R27 2.63948 -0.00002 0.00008 -0.00008 -0.00000 2.63948 R28 2.60394 -0.00001 -0.00001 0.00002 0.00002 2.60395 R29 2.05746 0.00001 -0.00005 0.00006 0.00001 2.05747 R30 2.58558 0.00003 -0.00010 0.00010 0.00000 2.58558 R31 2.60926 0.00002 -0.00002 0.00003 0.00001 2.60927 R32 2.05021 0.00002 -0.00005 0.00006 0.00001 2.05022 R33 2.64823 0.00000 -0.00004 0.00004 0.00000 2.64823 R34 2.04382 0.00002 -0.00007 0.00007 0.00000 2.04382 R35 2.76942 -0.00002 0.00002 -0.00005 -0.00003 2.76939 R36 2.65087 -0.00001 0.00001 -0.00002 -0.00001 2.65086 R37 2.65192 -0.00001 0.00003 -0.00003 -0.00001 2.65192 R38 2.61651 -0.00000 -0.00000 0.00001 0.00001 2.61652 R39 2.05067 0.00002 -0.00007 0.00008 0.00001 2.05068 R40 2.65207 -0.00000 0.00002 -0.00002 0.00000 2.65207 R41 2.04921 0.00002 -0.00007 0.00007 0.00000 2.04921 R42 2.65308 -0.00001 0.00003 -0.00003 0.00000 2.65308 R43 2.69239 0.00002 -0.00005 0.00006 0.00001 2.69240 R44 2.61528 0.00001 -0.00003 0.00003 0.00001 2.61529 R45 2.04965 0.00002 -0.00006 0.00006 0.00000 2.04965 R46 2.04926 0.00001 -0.00005 0.00006 0.00001 2.04927 A1 1.54871 0.00000 -0.00002 0.00002 0.00000 1.54871 A2 1.89366 -0.00001 0.00003 -0.00006 -0.00003 1.89364 A3 1.78257 -0.00001 -0.00004 0.00005 0.00000 1.78258 A4 1.77479 -0.00002 -0.00004 0.00002 -0.00002 1.77477 A5 1.91557 0.00003 -0.00000 0.00004 0.00004 1.91560 A6 2.10437 -0.00001 -0.00005 0.00004 -0.00000 2.10437 A7 2.25522 -0.00002 0.00005 -0.00008 -0.00003 2.25518 A8 1.95361 0.00000 -0.00002 0.00001 -0.00002 1.95359 A9 2.02199 0.00002 0.00005 -0.00005 0.00001 2.02199 A10 2.14684 -0.00001 -0.00002 0.00001 -0.00001 2.14683 A11 2.11432 -0.00001 -0.00004 0.00004 -0.00000 2.11432 A12 1.92972 -0.00001 0.00003 -0.00005 -0.00002 1.92969 A13 2.21830 0.00000 0.00003 0.00001 0.00004 2.21833 A14 2.13516 0.00001 -0.00006 0.00005 -0.00001 2.13515 A15 1.94508 -0.00002 -0.00005 -0.00001 -0.00006 1.94502 A16 1.88126 0.00001 0.00002 0.00002 0.00003 1.88129 A17 1.91214 -0.00000 0.00010 -0.00012 -0.00002 1.91212 A18 1.92733 -0.00000 0.00005 -0.00002 0.00003 1.92736 A19 1.88579 0.00001 -0.00005 0.00008 0.00003 1.88582 A20 1.91226 -0.00000 -0.00006 0.00006 -0.00001 1.91225 A21 1.81939 0.00000 -0.00005 0.00002 -0.00003 1.81935 A22 1.94151 -0.00001 0.00005 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A41 2.10201 0.00001 0.00001 -0.00001 -0.00000 2.10201 A42 2.12074 -0.00002 0.00005 0.00000 0.00005 2.12079 A43 2.23337 0.00005 -0.00002 0.00016 0.00014 2.23351 A44 2.04311 -0.00002 0.00000 -0.00006 -0.00006 2.04305 A45 2.00649 -0.00003 0.00002 -0.00010 -0.00008 2.00641 A46 1.96669 -0.00000 0.00001 -0.00001 0.00000 1.96669 A47 2.18564 0.00003 -0.00002 0.00008 0.00006 2.18570 A48 2.12943 -0.00003 0.00001 -0.00008 -0.00007 2.12936 A49 1.95181 -0.00000 0.00002 -0.00001 0.00001 1.95181 A50 2.09859 0.00000 0.00005 -0.00000 0.00005 2.09864 A51 2.23274 -0.00000 -0.00007 0.00001 -0.00006 2.23269 A52 2.00377 0.00000 0.00001 -0.00001 0.00000 2.00378 A53 2.09736 -0.00000 0.00006 -0.00002 0.00004 2.09739 A54 2.18204 0.00000 -0.00007 0.00003 -0.00004 2.18200 A55 2.12052 -0.00001 -0.00004 -0.00001 -0.00006 2.12047 A56 2.08578 0.00001 0.00002 0.00001 0.00002 2.08581 A57 2.07688 0.00000 0.00002 0.00001 0.00003 2.07691 A58 2.10761 -0.00000 -0.00001 -0.00001 -0.00002 2.10758 A59 2.10302 -0.00000 -0.00000 -0.00001 -0.00001 2.10301 A60 2.07255 0.00000 0.00001 0.00002 0.00003 2.07258 A61 2.09080 0.00000 -0.00002 0.00002 -0.00000 2.09080 A62 2.10125 -0.00000 -0.00000 -0.00000 -0.00001 2.10124 A63 2.09114 -0.00000 0.00003 -0.00002 0.00001 2.09115 A64 2.09260 -0.00000 0.00004 -0.00002 0.00002 2.09262 A65 2.09415 -0.00000 -0.00003 0.00002 -0.00002 2.09413 A66 2.09643 0.00000 -0.00000 0.00000 -0.00000 2.09643 A67 2.09097 -0.00000 -0.00002 0.00001 -0.00002 2.09095 A68 2.09038 -0.00000 0.00003 -0.00002 0.00001 2.09038 A69 2.10184 0.00000 -0.00000 0.00001 0.00001 2.10185 A70 2.10752 -0.00000 -0.00000 -0.00000 -0.00001 2.10751 A71 2.07540 0.00000 0.00000 0.00002 0.00002 2.07542 A72 2.10027 -0.00000 0.00000 -0.00002 -0.00002 2.10025 A73 3.14108 0.00001 -0.00001 0.00004 0.00003 3.14110 A74 3.14142 0.00002 -0.00003 0.00073 0.00070 3.14213 D1 -0.01445 0.00000 0.00022 -0.00011 0.00012 -0.01434 D2 3.07062 -0.00000 0.00019 -0.00024 -0.00005 3.07057 D3 0.00529 -0.00000 -0.00031 0.00016 -0.00014 0.00515 D4 3.13763 -0.00000 -0.00034 0.00001 -0.00033 3.13730 D5 -2.98013 0.00000 0.00106 -0.00036 0.00070 -2.97943 D6 -0.93647 -0.00002 0.00128 -0.00061 0.00067 -0.93580 D7 1.20853 0.00000 0.00108 -0.00038 0.00070 1.20923 D8 0.00341 0.00001 0.00009 0.00014 0.00023 0.00363 D9 3.13500 -0.00000 0.00004 -0.00006 -0.00002 3.13497 D10 -0.01213 -0.00001 -0.00003 -0.00009 -0.00012 -0.01225 D11 3.13340 -0.00001 0.00007 -0.00016 -0.00008 3.13331 D12 -0.01362 0.00000 0.00007 0.00006 0.00013 -0.01348 D13 -3.03140 0.00001 0.00002 0.00013 0.00015 -3.03125 D14 0.00633 -0.00001 -0.00010 -0.00013 -0.00023 0.00611 D15 -3.12546 0.00000 -0.00006 0.00007 0.00002 -3.12544 D16 0.01713 0.00000 -0.00002 0.00002 -0.00000 0.01713 D17 -3.12817 0.00000 -0.00012 0.00008 -0.00004 -3.12821 D18 3.02105 -0.00000 0.00002 -0.00004 -0.00002 3.02103 D19 -0.12425 -0.00000 -0.00008 0.00002 -0.00006 -0.12431 D20 1.72321 -0.00000 -0.00009 -0.00004 -0.00013 1.72307 D21 -0.39425 0.00000 -0.00013 -0.00002 -0.00015 -0.39440 D22 -2.47391 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0.00003 0.00000 0.00003 -3.10430 D41 1.90801 0.00000 0.00007 -0.00012 -0.00006 1.90796 D42 -1.10978 0.00000 0.00011 -0.00013 -0.00002 -1.10980 D43 -2.25921 -0.00002 0.00029 -0.00040 -0.00011 -2.25933 D44 1.00618 -0.00002 0.00033 -0.00040 -0.00007 1.00610 D45 0.20923 0.00000 -0.00022 0.00017 -0.00005 0.20918 D46 -2.95604 -0.00000 -0.00026 0.00009 -0.00017 -2.95620 D47 -1.81674 -0.00001 -0.00008 0.00002 -0.00006 -1.81679 D48 1.30118 -0.00001 -0.00012 -0.00005 -0.00017 1.30101 D49 2.37232 0.00002 -0.00036 0.00034 -0.00002 2.37230 D50 -0.79295 0.00001 -0.00040 0.00026 -0.00014 -0.79308 D51 -3.03904 0.00000 -0.00013 0.00008 -0.00006 -3.03910 D52 0.04272 0.00000 -0.00004 0.00002 -0.00002 0.04270 D53 -0.01760 -0.00000 -0.00017 0.00008 -0.00009 -0.01769 D54 3.06417 -0.00000 -0.00008 0.00002 -0.00005 3.06411 D55 -0.00949 -0.00000 0.00029 -0.00018 0.00011 -0.00938 D56 3.06899 -0.00000 0.00025 -0.00018 0.00007 3.06906 D57 -3.02886 -0.00000 0.00031 -0.00017 0.00014 -3.02872 D58 0.04961 -0.00000 0.00028 -0.00017 0.00011 0.04972 D59 -3.13842 -0.00000 0.00008 -0.00017 -0.00009 -3.13851 D60 -0.03842 0.00000 -0.00008 0.00008 0.00001 -0.03841 D61 0.06139 -0.00000 -0.00001 -0.00012 -0.00013 0.06127 D62 -3.12179 0.00000 -0.00017 0.00014 -0.00003 -3.12182 D63 -3.12133 0.00000 0.00006 0.00011 0.00016 -3.12117 D64 0.06192 0.00000 0.00016 -0.00000 0.00016 0.06207 D65 0.06231 -0.00000 0.00022 -0.00016 0.00007 0.06237 D66 -3.03763 -0.00000 0.00032 -0.00026 0.00006 -3.03757 D67 -0.03003 -0.00000 -0.00012 0.00006 -0.00006 -0.03009 D68 3.06788 0.00000 -0.00023 0.00018 -0.00005 3.06783 D69 3.05142 0.00000 -0.00017 0.00010 -0.00007 3.05135 D70 -0.02551 0.00000 -0.00013 0.00010 -0.00003 -0.02554 D71 0.03529 0.00001 -0.00014 0.00014 -0.00001 0.03529 D72 3.11539 -0.00000 -0.00018 -0.00001 -0.00018 3.11520 D73 -3.08304 0.00001 -0.00010 0.00021 0.00011 -3.08294 D74 -0.00295 0.00000 -0.00014 0.00007 -0.00007 -0.00302 D75 0.00481 0.00000 0.00035 -0.00020 0.00015 0.00496 D76 3.14016 -0.00000 0.00015 -0.00019 -0.00004 3.14012 D77 -3.12664 0.00000 0.00038 -0.00003 0.00035 -3.12629 D78 0.00870 -0.00000 0.00019 -0.00002 0.00017 0.00887 D79 -3.09620 0.00001 0.00235 0.00025 0.00260 -3.09360 D80 0.04282 0.00001 0.00227 0.00029 0.00256 0.04538 D81 0.05196 0.00001 0.00256 0.00023 0.00279 0.05475 D82 -3.09221 0.00001 0.00248 0.00027 0.00275 -3.08946 D83 3.14060 0.00000 -0.00002 0.00002 0.00000 3.14061 D84 0.00387 0.00000 0.00019 0.00003 0.00022 0.00409 D85 0.00157 -0.00000 0.00006 -0.00002 0.00004 0.00162 D86 -3.13516 0.00000 0.00027 -0.00001 0.00026 -3.13490 D87 -3.14067 -0.00000 0.00000 -0.00001 -0.00001 -3.14067 D88 0.00115 -0.00000 0.00003 -0.00003 0.00000 0.00115 D89 -0.00158 0.00000 -0.00007 0.00003 -0.00005 -0.00163 D90 3.14023 -0.00000 -0.00005 0.00001 -0.00004 3.14020 D91 -0.00063 0.00000 -0.00002 0.00001 -0.00001 -0.00064 D92 -3.14042 0.00000 0.00004 0.00001 0.00005 -3.14037 D93 3.13619 -0.00000 -0.00023 0.00000 -0.00022 3.13596 D94 -0.00361 -0.00000 -0.00017 0.00001 -0.00016 -0.00377 D95 -0.00032 -0.00000 -0.00001 -0.00001 -0.00002 -0.00034 D96 -3.14065 -0.00000 0.00002 -0.00003 -0.00000 -3.14066 D97 3.13948 -0.00000 -0.00007 -0.00001 -0.00008 3.13940 D98 -0.00085 -0.00000 -0.00004 -0.00003 -0.00007 -0.00092 D99 0.00031 0.00000 0.00000 0.00001 0.00002 0.00033 D100 -3.14117 -0.00000 -0.00001 -0.00001 -0.00002 -3.14119 D101 3.14064 0.00000 -0.00003 0.00003 0.00000 3.14064 D102 -0.00084 0.00000 -0.00005 0.00001 -0.00004 -0.00088 D103 0.00065 -0.00000 0.00004 -0.00002 0.00002 0.00067 D104 -3.14117 -0.00000 0.00002 -0.00001 0.00001 -3.14116 D105 -3.14105 0.00000 0.00005 0.00000 0.00006 -3.14100 D106 0.00032 0.00000 0.00003 0.00002 0.00004 0.00036 Item Value Threshold Converged? Maximum Force 0.000053 0.000002 NO RMS Force 0.000012 0.000001 NO Maximum Displacement 0.009019 0.000006 NO RMS Displacement 0.001548 0.000004 NO Predicted change in Energy=-1.092465D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.183449 5.355478 7.776937 2 9 0 0.038084 7.364058 1.076550 3 9 0 2.833355 10.168640 4.824626 4 8 0 2.573836 5.935282 5.054089 5 1 0 1.623799 5.755652 5.050876 6 7 0 4.940302 6.173134 1.643884 7 7 0 4.793921 8.217837 2.632465 8 7 0 4.642699 7.223298 3.550369 9 7 0 1.777067 7.735666 8.788273 10 7 0 0.072608 9.102173 16.076701 11 6 0 4.972455 7.527546 1.515795 12 6 0 4.720793 6.021609 2.938576 13 6 0 4.284663 7.531169 4.913544 14 6 0 2.766349 7.335550 5.158720 15 6 0 1.975133 8.099599 4.050660 16 6 0 1.292978 7.382098 3.066322 17 6 0 0.696951 8.070818 2.018420 18 6 0 0.720839 9.465343 1.943260 19 6 0 1.424601 10.150568 2.909665 20 6 0 2.049447 9.486927 3.930058 21 6 0 2.377004 7.854278 6.485225 22 6 0 2.092654 7.134650 7.628812 23 6 0 1.810488 5.510740 9.419637 24 6 0 1.629319 6.850503 9.788529 25 6 0 1.295982 7.313394 11.138458 26 6 0 1.191218 6.419685 12.214601 27 6 0 0.876524 6.873916 13.484154 28 6 0 0.659919 8.243457 13.700980 29 6 0 0.763515 9.146385 12.630901 30 6 0 1.078646 8.680958 11.366230 31 6 0 0.336995 8.715453 15.005921 32 1 0 5.141704 8.025981 0.571268 33 1 0 4.615491 5.091162 3.477121 34 1 0 1.262734 6.299343 3.068866 35 1 0 0.154953 9.957671 1.154087 36 1 0 2.322555 8.932046 6.597146 37 1 0 1.729394 4.632222 10.045234 38 1 0 1.360455 5.357979 12.067160 39 1 0 0.798163 6.177969 14.312063 40 1 0 0.596057 10.204439 12.800899 41 1 0 1.161276 9.370782 10.533588 42 1 0 4.570972 8.563167 5.107599 43 1 0 4.825652 6.867373 5.592732 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.316568 0.000000 3 F 5.683753 5.452274 0.000000 4 O 2.811134 4.928717 4.247508 0.000000 5 H 2.811540 4.571294 4.581341 0.966875 0.000000 6 N 6.773710 5.076603 5.524528 4.157672 4.772952 7 N 6.439974 5.076199 3.529168 4.000388 4.686229 8 N 5.234553 5.228964 3.684087 2.863627 3.676855 9 N 2.617869 7.914090 4.769235 4.221416 4.232267 10 N 9.347698 15.100555 11.634787 11.738113 11.626445 11 C 7.190155 4.956580 4.743363 4.561602 5.181689 12 C 5.503779 5.215081 4.931275 3.015340 3.758180 13 C 4.165063 5.725721 3.011720 2.343830 3.201799 14 C 3.333994 4.910026 2.853508 1.417307 1.952723 15 C 4.632358 3.624707 2.369916 2.459590 2.572538 16 C 5.204807 2.352505 3.637198 2.772200 2.587126 17 C 6.537834 1.349346 4.103642 4.159147 3.926173 18 C 7.284367 2.373339 3.641377 5.056895 4.922847 19 C 6.874523 3.612115 2.377391 4.867025 4.892826 20 C 5.646708 4.085910 1.370947 3.761996 3.919161 21 C 2.819572 5.913089 2.884808 2.401966 2.651209 22 C 1.787634 6.870663 4.197284 2.880836 2.960948 23 C 1.691647 8.728305 6.622418 4.452072 4.379602 24 C 2.566839 8.870983 6.090983 4.913721 4.862519 25 C 3.990095 10.140358 7.097916 6.368017 6.292272 26 C 4.670109 11.237337 8.447663 7.308844 7.207429 27 C 6.048638 12.445555 9.469520 8.650311 8.539854 28 C 6.764307 12.670290 9.339154 9.152019 9.052212 29 C 6.320456 11.713495 8.140465 8.425944 8.348290 30 C 5.016217 10.425666 6.934319 7.043965 6.981283 31 C 8.182727 13.997963 10.583115 10.572216 10.465142 32 H 8.234350 5.171111 5.292496 5.573209 6.131634 33 H 4.947030 5.646366 5.547302 2.714355 3.445064 34 H 4.889226 2.569573 4.530012 2.406791 2.086704 35 H 8.316076 2.597402 4.548759 6.102510 5.916032 36 H 3.768699 6.176922 2.220790 3.380053 3.601207 37 H 2.423723 9.526843 7.689304 5.227099 5.120240 38 H 4.368447 11.250178 8.818513 7.140639 7.032477 39 H 6.730778 13.310271 10.491850 9.429845 9.307503 40 H 7.160477 12.076401 8.284184 9.063684 8.995044 41 H 4.976608 9.732630 6.002056 6.619887 6.583558 42 H 4.807796 6.183388 2.382631 3.301091 4.070773 43 H 3.746707 6.600258 3.931615 2.495918 3.432404 6 7 8 9 10 6 N 0.000000 7 N 2.275858 0.000000 8 N 2.196838 1.361809 0.000000 9 N 7.968052 6.872254 5.992496 0.000000 10 N 15.510639 14.276566 13.465693 7.608791 0.000000 11 C 1.360835 1.324887 2.083458 7.946241 15.443702 12 C 1.321882 2.218663 1.350720 6.769229 14.272555 13 C 3.600667 2.436018 1.442644 4.619890 12.034348 14 C 4.293175 3.357297 2.473880 3.783177 11.383300 15 C 4.277390 3.157662 2.852035 4.755697 12.216809 16 C 4.097303 3.625368 3.388236 5.753266 13.180209 17 C 4.663423 4.145339 4.316722 6.863665 14.109882 18 C 5.360236 4.315238 4.794846 7.138740 14.152959 19 C 5.457319 3.894176 4.397222 6.365062 13.277720 20 C 4.956295 3.290362 3.463111 5.171398 12.312468 21 C 5.730212 4.562612 3.760970 2.382860 9.943032 22 C 6.697236 5.782182 4.810851 1.343565 8.906097 23 C 8.408141 7.892716 6.738144 2.313014 7.761129 24 C 8.817975 7.943146 6.937873 1.343821 6.858168 25 C 10.233680 9.241511 8.293837 2.435801 5.392830 26 C 11.218577 10.393756 9.360953 3.716820 4.833513 27 C 12.537838 11.615132 10.629498 4.858486 3.511796 28 C 12.960767 11.815357 10.951628 5.063651 2.593526 29 C 12.124369 10.820125 10.059940 4.217014 3.514661 30 C 10.757582 9.502442 8.712917 2.833237 4.835088 31 C 14.359591 13.161088 12.328636 6.457006 1.168770 32 H 2.150374 2.099117 3.125435 8.883931 16.348467 33 H 2.153352 3.243667 2.133568 6.577111 13.981252 34 H 3.946012 4.042320 3.536906 5.919390 13.359492 35 H 6.120636 5.170363 5.775710 8.114761 14.947343 36 H 6.244917 4.726144 4.193535 2.555371 9.744392 37 H 9.125076 8.786189 7.575242 3.348669 7.687912 38 H 11.050993 10.439394 9.316022 4.071616 5.635065 39 H 13.328169 12.511601 11.475505 5.822106 3.491611 40 H 12.633403 11.178806 10.527812 4.857035 3.495693 41 H 10.175109 8.772295 8.093043 2.469601 5.655391 42 H 4.224451 2.509034 2.055568 4.694468 11.867898 43 H 4.011049 3.253912 2.081202 4.501032 11.726012 11 12 13 14 15 11 C 0.000000 12 C 2.086980 0.000000 13 C 3.466666 2.523783 0.000000 14 C 4.263176 3.236561 1.550373 0.000000 15 C 3.966954 3.618483 2.530141 1.561279 0.000000 16 C 3.995478 3.690144 3.519180 2.559515 1.396088 17 C 4.339092 4.608389 4.641622 3.832038 2.400953 18 C 4.691911 5.371181 5.026377 4.365697 2.807070 19 C 4.627135 5.283371 4.365402 3.844848 2.410690 20 C 4.267531 4.486374 3.128646 2.579144 1.394542 21 C 5.615902 4.629335 2.492738 1.476579 2.479676 22 C 6.768796 5.490381 3.512095 2.568186 3.707844 23 C 8.748500 7.122852 5.523454 4.732760 5.962820 24 C 8.948356 7.560829 5.592820 4.791998 5.882429 25 C 10.303298 8.979761 6.908632 6.157901 7.163536 26 C 11.401296 9.932825 8.006886 7.287339 8.371772 27 C 12.666708 11.256733 9.246769 8.549701 9.576014 28 C 12.945625 11.715658 9.532321 8.844860 9.740593 29 C 11.995057 10.925449 8.635103 7.945059 8.728363 30 C 10.654725 9.558385 7.296418 6.572035 7.393189 31 C 14.313703 13.118509 10.901498 10.235881 11.094166 32 H 1.081302 3.130306 4.453619 5.211883 4.705184 33 H 3.148045 1.080209 2.850683 3.359223 4.043653 34 H 4.205062 3.471640 3.748639 2.775261 2.170795 35 H 5.407834 6.286802 6.089002 5.452705 3.893022 36 H 5.900399 5.254266 2.940550 2.194270 2.701530 37 H 9.573488 7.834759 6.423981 5.679901 6.929503 38 H 11.361552 9.750042 8.027948 7.322149 8.494620 39 H 13.527399 12.031944 10.115284 9.433845 10.505918 40 H 12.396459 11.479326 9.108378 8.446514 9.104883 41 H 9.962088 9.031685 6.687647 5.967214 6.656323 42 H 3.759622 3.344641 1.088417 2.183191 2.840845 43 H 4.132650 2.787626 1.092973 2.155988 3.467251 16 17 18 19 20 16 C 0.000000 17 C 1.388411 0.000000 18 C 2.434856 1.396752 0.000000 19 C 2.776021 2.376794 1.377953 0.000000 20 C 2.397622 2.736599 2.390195 1.368230 0.000000 21 C 3.617591 4.777219 5.095867 4.354841 3.049871 22 C 4.638644 5.856697 6.295991 5.640248 4.383589 23 C 6.643373 7.910246 8.527745 8.003539 6.782525 24 C 6.751576 7.920422 8.319313 7.632241 6.438084 25 C 8.072428 9.171021 9.461149 8.705121 7.566570 26 C 9.199326 10.340825 10.723700 10.027750 8.875707 27 C 10.438529 11.529435 11.829284 11.084071 9.974182 28 C 10.688248 11.683894 11.821197 10.985184 9.947256 29 C 9.740339 10.667054 10.692485 9.795297 8.801946 30 C 8.403656 9.375475 9.462328 8.590281 7.542459 31 C 12.051794 13.008470 13.089797 12.229548 11.233984 32 H 4.631692 4.674622 4.847492 4.878404 4.793526 33 H 4.056628 5.134308 6.054296 6.008441 5.110038 34 H 1.083180 2.135807 3.403556 3.857911 3.394299 35 H 3.403722 2.145004 1.088764 2.175149 3.393630 36 H 3.991125 4.934474 4.950612 3.986054 2.737853 37 H 7.513819 8.793158 9.487793 9.025595 7.814472 38 H 9.225870 10.429617 10.944080 10.335991 9.150701 39 H 11.320841 12.438922 12.798441 12.090849 10.968178 40 H 10.159394 10.992014 10.883481 9.926021 9.017704 41 H 7.728666 8.626332 8.602132 7.668221 6.664004 42 H 4.038190 4.979305 5.064631 4.153360 2.932239 43 H 4.373497 5.591973 6.075985 5.435564 4.163396 21 22 23 24 25 21 C 0.000000 22 C 1.380764 0.000000 23 C 3.797879 2.433877 0.000000 24 C 3.532480 2.227060 1.401381 0.000000 25 C 4.807675 3.603367 2.543349 1.465500 0.000000 26 C 6.024109 4.727920 3.003581 2.502671 1.402774 27 C 7.224787 5.985982 4.387577 3.771590 2.423092 28 C 7.427446 6.336671 5.207826 4.264660 2.799305 29 C 6.483997 5.552890 4.962488 3.754967 2.422966 30 C 5.117943 4.169841 3.791451 2.478497 1.403333 31 C 8.803721 7.746161 6.606658 5.689404 4.224061 32 H 6.530539 7.739515 9.783510 9.933604 11.267780 33 H 4.657717 5.270397 6.584648 7.200442 8.640228 34 H 3.915473 4.709523 6.422945 6.752187 8.133125 35 H 6.146772 7.324356 9.530756 9.294183 10.391429 36 H 1.084930 2.085143 4.464752 3.872767 4.929240 37 H 4.845070 3.497599 1.081546 2.235326 2.927742 38 H 6.198618 4.836487 2.689840 2.737165 2.165708 39 H 8.158562 6.874357 5.040419 4.648169 3.407166 40 H 6.970134 6.197894 5.910887 4.625029 3.407601 41 H 4.490771 3.782259 4.069680 2.669455 2.148688 42 H 2.685866 3.813035 5.960810 5.787715 6.975583 43 H 2.786827 3.418529 5.057358 5.274613 6.588823 26 27 28 29 30 26 C 0.000000 27 C 1.384602 0.000000 28 C 2.412000 1.403415 0.000000 29 C 2.791260 2.430006 1.403951 0.000000 30 C 2.417800 2.791389 2.412010 1.383952 0.000000 31 C 3.713719 2.449107 1.424756 2.451191 3.714644 32 H 12.399747 13.647770 13.875266 12.878610 11.552863 33 H 9.478089 10.830457 11.406612 10.727267 9.361300 34 H 9.146806 10.438271 10.825193 9.989364 8.634363 35 H 11.658737 12.730308 12.673517 11.521536 10.333009 36 H 6.256811 7.331970 7.328231 6.235604 4.935030 37 H 2.861960 4.192702 5.248740 5.291150 4.308221 38 H 1.085172 2.130757 3.389115 3.876359 3.407771 39 H 2.147618 1.084397 2.158419 3.411598 3.875765 40 H 3.875864 3.411434 2.158627 1.084628 2.147594 41 H 3.396421 3.875727 3.399204 2.146460 1.084425 42 H 8.156392 9.309629 9.446943 8.452038 7.168032 43 H 7.566947 8.824409 9.219035 8.439827 7.117754 31 32 33 34 35 31 C 0.000000 32 H 15.228913 0.000000 33 H 12.820071 4.163417 0.000000 34 H 12.214248 4.926022 3.587109 0.000000 35 H 13.908613 5.379479 6.998271 4.275151 0.000000 36 H 8.642734 6.714146 5.453851 4.528035 5.947881 37 H 6.574189 10.626264 7.188900 7.187960 10.482927 38 H 4.577818 12.392401 9.189952 9.047928 11.904014 39 H 2.670756 14.528969 11.539025 11.253445 13.705188 40 H 2.673259 13.227715 11.368126 10.507459 11.657774 41 H 4.594633 10.812036 8.946535 8.072553 9.451570 42 H 10.766918 4.603542 3.836048 4.497308 6.089017 43 H 10.591108 5.163077 2.770362 4.403061 7.146114 36 37 38 39 40 36 H 0.000000 37 H 5.543432 0.000000 38 H 6.604592 2.179684 0.000000 39 H 8.332386 4.632748 2.455228 0.000000 40 H 6.564018 6.318841 4.960932 4.305452 0.000000 41 H 4.127547 4.797416 4.300477 4.960118 2.480958 42 H 2.722168 6.921498 8.307595 10.229634 8.813659 43 H 3.396648 5.865790 7.496937 9.629261 8.999064 41 42 43 41 H 0.000000 42 H 6.459073 0.000000 43 H 6.641293 1.782115 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): 0.3451404 0.0570188 0.0542927 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 2809.5211659544 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 : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ 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-32963.chk" B after Tr= -0.002433 0.001210 -0.000533 Rot= 1.000000 -0.000019 0.000006 0.000090 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 2676. Iteration 1 A*A^-1 deviation from orthogonality is 1.67D-15 for 2062 1748. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2676. Iteration 1 A^-1*A deviation from orthogonality is 3.04D-15 for 1101 492. Error on total polarization charges = 0.00867 SCF Done: E(RM06L) = -1754.61364890 A.U. after 10 cycles NFock= 10 Conv=0.34D-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 -0.000003448 0.000012127 -0.000015919 2 9 -0.000009821 -0.000007877 -0.000014180 3 9 -0.000027630 -0.000020169 -0.000027469 4 8 0.000050799 0.000051892 -0.000014441 5 1 -0.000041295 -0.000007316 0.000019326 6 7 -0.000008340 -0.000002462 -0.000010489 7 7 -0.000014395 0.000006415 0.000011789 8 7 0.000021871 0.000009891 -0.000030663 9 7 0.000001061 0.000001702 0.000008791 10 7 -0.000014415 -0.000002394 -0.000017826 11 6 0.000009851 -0.000024284 0.000034509 12 6 0.000006153 0.000018029 0.000008199 13 6 -0.000018444 0.000007360 -0.000003959 14 6 -0.000028875 -0.000088684 0.000046002 15 6 -0.000004149 0.000070742 -0.000046491 16 6 -0.000006252 -0.000013034 -0.000004571 17 6 0.000022588 0.000028799 0.000031422 18 6 0.000002378 -0.000026845 0.000004636 19 6 -0.000022798 -0.000005987 -0.000038113 20 6 0.000055938 -0.000014809 0.000077307 21 6 0.000024148 -0.000006820 -0.000022446 22 6 -0.000000059 -0.000013443 0.000006589 23 6 -0.000003348 0.000008413 -0.000003684 24 6 -0.000001045 0.000005094 0.000003582 25 6 -0.000002618 0.000007673 -0.000006733 26 6 -0.000000793 0.000023712 0.000008145 27 6 -0.000003359 0.000019186 -0.000023350 28 6 -0.000011235 0.000000782 -0.000019673 29 6 -0.000001479 -0.000022653 0.000007361 30 6 -0.000003773 -0.000018461 -0.000000672 31 6 0.000019656 0.000014127 0.000035062 32 1 0.000004895 0.000002258 -0.000010741 33 1 -0.000002474 -0.000020666 0.000004571 34 1 0.000001608 -0.000010521 -0.000006342 35 1 0.000002203 0.000012212 -0.000011133 36 1 -0.000002078 0.000013930 0.000002979 37 1 -0.000001789 -0.000011221 0.000010661 38 1 0.000003315 -0.000018395 -0.000005206 39 1 -0.000004416 -0.000008083 0.000014096 40 1 -0.000005592 0.000017562 0.000002372 41 1 0.000000661 0.000011109 -0.000010462 42 1 0.000002159 0.000018430 0.000003308 43 1 0.000014638 -0.000017318 0.000003857 ------------------------------------------------------------------- Cartesian Forces: Max 0.000088684 RMS 0.000021274 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000046528 RMS 0.000009787 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= -9.06D-08 DEPred=-1.09D-07 R= 8.29D-01 Trust test= 8.29D-01 RLast= 5.67D-03 DXMaxT set to 3.46D-01 ITU= 0 0 0 1 1 1 0 1 0 -1 1 0 Eigenvalues --- 0.00152 0.00575 0.00983 0.01106 0.01181 Eigenvalues --- 0.01381 0.01526 0.01572 0.01679 0.01775 Eigenvalues --- 0.01801 0.01827 0.02001 0.02037 0.02048 Eigenvalues --- 0.02104 0.02120 0.02128 0.02135 0.02169 Eigenvalues --- 0.02172 0.02175 0.02193 0.02206 0.02212 Eigenvalues --- 0.02233 0.02276 0.02291 0.02316 0.02359 Eigenvalues --- 0.02407 0.02451 0.02479 0.02487 0.03562 Eigenvalues --- 0.05077 0.05239 0.05513 0.07125 0.07169 Eigenvalues --- 0.08290 0.08477 0.09314 0.12634 0.14169 Eigenvalues --- 0.15803 0.15934 0.15998 0.16000 0.16002 Eigenvalues --- 0.16003 0.16005 0.16009 0.16096 0.16145 Eigenvalues --- 0.16474 0.17442 0.20817 0.22046 0.22662 Eigenvalues --- 0.22964 0.23365 0.23510 0.23662 0.23843 Eigenvalues --- 0.23936 0.24046 0.24783 0.24924 0.24980 Eigenvalues --- 0.25001 0.25117 0.25338 0.25855 0.26102 Eigenvalues --- 0.26513 0.27627 0.29534 0.32782 0.34152 Eigenvalues --- 0.34272 0.34687 0.34854 0.34967 0.35056 Eigenvalues --- 0.35141 0.35189 0.35339 0.35440 0.35603 Eigenvalues --- 0.35678 0.36164 0.36903 0.37082 0.38413 Eigenvalues --- 0.40457 0.41420 0.41602 0.42164 0.42288 Eigenvalues --- 0.43519 0.44176 0.44909 0.45184 0.45709 Eigenvalues --- 0.46166 0.46556 0.46730 0.46952 0.48568 Eigenvalues --- 0.48973 0.49898 0.50957 0.51329 0.52118 Eigenvalues --- 0.53211 0.53767 0.54797 0.55937 0.56949 Eigenvalues --- 0.59023 0.66054 1.22606 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 12 11 10 9 8 7 6 5 4 RFO step: Lambda=-1.32211682D-07. DIIS inversion failure, remove point 9. RFO-DIIS uses 8 points instead of 9 DidBck=F Rises=F RFO-DIIS coefs: 1.09427 0.16359 -0.12849 -0.07838 -0.05355 RFO-DIIS coefs: 0.00235 -0.00076 0.00097 0.00000 Iteration 1 RMS(Cart)= 0.00099423 RMS(Int)= 0.00000042 Iteration 2 RMS(Cart)= 0.00000069 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.37814 -0.00001 -0.00001 -0.00002 -0.00004 3.37810 R2 3.19675 0.00001 -0.00005 0.00003 -0.00003 3.19672 R3 2.54989 0.00002 -0.00001 0.00002 0.00002 2.54991 R4 2.59071 -0.00004 0.00005 -0.00011 -0.00006 2.59066 R5 1.82713 0.00004 -0.00005 0.00007 0.00003 1.82716 R6 2.67832 -0.00005 0.00007 -0.00009 -0.00002 2.67830 R7 2.57161 -0.00001 0.00001 -0.00001 0.00001 2.57161 R8 2.49799 -0.00000 0.00002 -0.00001 0.00001 2.49801 R9 2.57345 -0.00002 0.00001 -0.00002 -0.00001 2.57344 R10 2.50367 0.00000 -0.00000 -0.00000 -0.00000 2.50367 R11 2.55249 -0.00000 -0.00001 -0.00000 -0.00002 2.55247 R12 2.72620 0.00000 0.00001 0.00000 0.00001 2.72621 R13 2.53897 0.00000 0.00001 -0.00001 0.00001 2.53898 R14 2.53945 -0.00001 0.00000 -0.00000 -0.00000 2.53945 R15 2.20866 -0.00001 0.00001 -0.00001 -0.00000 2.20865 R16 2.04336 0.00001 -0.00001 0.00003 0.00002 2.04338 R17 2.04130 0.00002 -0.00002 0.00005 0.00003 2.04133 R18 2.92978 0.00001 -0.00002 -0.00000 -0.00002 2.92976 R19 2.05681 0.00002 -0.00002 0.00006 0.00003 2.05684 R20 2.06542 0.00002 -0.00003 0.00005 0.00002 2.06544 R21 2.95039 0.00003 -0.00010 0.00012 0.00003 2.95042 R22 2.79033 -0.00002 0.00001 -0.00004 -0.00003 2.79030 R23 2.63822 0.00001 -0.00001 0.00002 0.00002 2.63824 R24 2.63530 -0.00003 0.00004 -0.00005 -0.00002 2.63529 R25 2.62372 -0.00001 0.00001 -0.00001 -0.00001 2.62371 R26 2.04691 0.00001 -0.00001 0.00003 0.00002 2.04693 R27 2.63948 -0.00002 0.00001 -0.00003 -0.00003 2.63945 R28 2.60395 -0.00001 0.00004 -0.00004 0.00000 2.60396 R29 2.05747 0.00001 -0.00001 0.00003 0.00002 2.05749 R30 2.58558 0.00003 -0.00002 0.00006 0.00004 2.58562 R31 2.60927 -0.00000 -0.00001 0.00001 -0.00000 2.60927 R32 2.05022 0.00001 -0.00001 0.00004 0.00002 2.05025 R33 2.64823 0.00000 0.00001 -0.00000 0.00001 2.64823 R34 2.04382 0.00002 -0.00002 0.00004 0.00002 2.04385 R35 2.76939 -0.00001 -0.00000 -0.00002 -0.00003 2.76936 R36 2.65086 -0.00000 0.00000 -0.00001 -0.00001 2.65085 R37 2.65192 -0.00001 -0.00001 -0.00001 -0.00002 2.65190 R38 2.61652 -0.00000 0.00002 -0.00001 0.00001 2.61652 R39 2.05068 0.00002 -0.00002 0.00005 0.00003 2.05071 R40 2.65207 -0.00000 0.00000 -0.00001 -0.00001 2.65206 R41 2.04921 0.00002 -0.00002 0.00005 0.00002 2.04923 R42 2.65308 -0.00001 0.00001 -0.00002 -0.00001 2.65307 R43 2.69240 0.00002 -0.00001 0.00004 0.00002 2.69242 R44 2.61529 0.00001 0.00000 0.00001 0.00002 2.61531 R45 2.04965 0.00002 -0.00002 0.00004 0.00002 2.04967 R46 2.04927 0.00001 -0.00001 0.00003 0.00002 2.04929 A1 1.54871 -0.00000 0.00000 -0.00001 -0.00000 1.54871 A2 1.89364 -0.00000 0.00001 -0.00003 -0.00002 1.89362 A3 1.78258 -0.00001 0.00000 -0.00002 -0.00002 1.78256 A4 1.77477 -0.00002 0.00003 -0.00006 -0.00003 1.77474 A5 1.91560 0.00001 -0.00002 0.00005 0.00003 1.91563 A6 2.10437 -0.00000 0.00002 -0.00001 0.00001 2.10438 A7 2.25518 -0.00001 0.00001 -0.00006 -0.00005 2.25513 A8 1.95359 -0.00000 -0.00001 -0.00001 -0.00002 1.95357 A9 2.02199 0.00001 -0.00002 0.00005 0.00003 2.02202 A10 2.14683 -0.00001 0.00001 -0.00003 -0.00002 2.14681 A11 2.11432 -0.00001 0.00001 -0.00002 -0.00000 2.11432 A12 1.92969 -0.00000 0.00001 -0.00002 -0.00001 1.92968 A13 2.21833 -0.00001 0.00003 -0.00003 0.00000 2.21834 A14 2.13515 0.00001 -0.00004 0.00005 0.00001 2.13516 A15 1.94502 0.00001 -0.00001 0.00001 0.00000 1.94502 A16 1.88129 0.00000 -0.00002 0.00003 0.00001 1.88130 A17 1.91212 -0.00001 0.00004 -0.00010 -0.00006 1.91206 A18 1.92736 -0.00001 0.00002 -0.00002 0.00001 1.92736 A19 1.88582 0.00001 -0.00001 0.00004 0.00003 1.88585 A20 1.91225 0.00000 -0.00004 0.00004 0.00000 1.91225 A21 1.81935 0.00001 -0.00000 0.00003 0.00003 1.81939 A22 1.94149 0.00000 0.00000 0.00004 0.00004 1.94153 A23 1.95798 -0.00000 -0.00009 0.00013 0.00004 1.95802 A24 1.89897 -0.00002 0.00010 -0.00016 -0.00006 1.89891 A25 1.93475 -0.00001 0.00002 -0.00009 -0.00008 1.93467 A26 1.90926 0.00001 -0.00002 0.00005 0.00002 1.90928 A27 2.09037 -0.00001 0.00006 -0.00005 0.00001 2.09038 A28 2.11907 -0.00001 0.00000 -0.00003 -0.00002 2.11905 A29 2.06729 0.00001 -0.00006 0.00007 0.00000 2.06729 A30 2.07941 -0.00001 0.00003 -0.00003 -0.00000 2.07941 A31 2.12436 0.00001 0.00001 0.00003 0.00004 2.12440 A32 2.07789 -0.00000 -0.00003 -0.00000 -0.00004 2.07785 A33 2.06761 0.00000 -0.00001 0.00000 -0.00001 2.06760 A34 2.08718 -0.00001 0.00003 -0.00003 -0.00000 2.08718 A35 2.12766 0.00001 -0.00002 0.00003 0.00001 2.12767 A36 2.05723 -0.00000 0.00004 -0.00004 0.00000 2.05724 A37 2.07326 0.00001 -0.00006 0.00008 0.00001 2.07327 A38 2.15189 -0.00001 0.00002 -0.00003 -0.00002 2.15187 A39 2.11190 0.00001 -0.00009 0.00008 -0.00001 2.11189 A40 2.05864 0.00001 -0.00006 0.00006 -0.00000 2.05864 A41 2.10201 0.00001 -0.00003 0.00003 0.00001 2.10201 A42 2.12079 -0.00002 0.00009 -0.00010 -0.00001 2.12079 A43 2.23351 -0.00002 -0.00000 0.00000 0.00000 2.23351 A44 2.04305 0.00001 -0.00001 0.00003 0.00001 2.04306 A45 2.00641 0.00001 0.00001 -0.00003 -0.00002 2.00639 A46 1.96669 0.00001 0.00000 0.00002 0.00002 1.96671 A47 2.18570 -0.00001 -0.00001 -0.00001 -0.00002 2.18568 A48 2.12936 0.00001 0.00001 -0.00001 -0.00000 2.12936 A49 1.95181 -0.00000 0.00001 -0.00001 0.00000 1.95182 A50 2.09864 0.00000 0.00002 0.00000 0.00002 2.09866 A51 2.23269 0.00000 -0.00004 0.00001 -0.00003 2.23266 A52 2.00378 0.00000 -0.00001 0.00001 0.00000 2.00378 A53 2.09739 -0.00000 0.00004 -0.00003 0.00001 2.09740 A54 2.18200 0.00000 -0.00004 0.00002 -0.00002 2.18198 A55 2.12047 -0.00000 -0.00002 -0.00001 -0.00004 2.12043 A56 2.08581 0.00000 0.00000 0.00001 0.00002 2.08582 A57 2.07691 -0.00000 0.00002 -0.00000 0.00002 2.07693 A58 2.10758 -0.00000 -0.00001 -0.00000 -0.00001 2.10757 A59 2.10301 -0.00000 0.00000 -0.00001 -0.00001 2.10300 A60 2.07258 0.00000 0.00001 0.00002 0.00003 2.07261 A61 2.09080 0.00000 -0.00001 0.00002 0.00000 2.09080 A62 2.10124 -0.00000 0.00000 -0.00000 -0.00000 2.10124 A63 2.09115 -0.00000 0.00001 -0.00001 -0.00000 2.09115 A64 2.09262 -0.00000 0.00002 -0.00002 0.00000 2.09263 A65 2.09413 0.00000 -0.00002 0.00001 -0.00001 2.09413 A66 2.09643 0.00000 -0.00000 0.00000 0.00000 2.09643 A67 2.09095 0.00000 -0.00001 0.00001 -0.00001 2.09094 A68 2.09038 -0.00000 0.00001 -0.00001 0.00000 2.09039 A69 2.10185 -0.00000 0.00000 0.00000 0.00001 2.10186 A70 2.10751 -0.00000 -0.00000 -0.00000 -0.00001 2.10750 A71 2.07542 0.00000 0.00001 0.00001 0.00002 2.07545 A72 2.10025 -0.00000 -0.00001 -0.00001 -0.00002 2.10023 A73 3.14110 0.00000 0.00005 -0.00003 0.00002 3.14112 A74 3.14213 -0.00003 -0.00002 -0.00060 -0.00062 3.14151 D1 -0.01434 -0.00000 -0.00003 0.00005 0.00003 -0.01431 D2 3.07057 -0.00000 0.00003 -0.00002 0.00000 3.07058 D3 0.00515 0.00000 0.00000 -0.00004 -0.00004 0.00510 D4 3.13730 0.00000 -0.00019 0.00001 -0.00018 3.13712 D5 -2.97943 -0.00001 0.00056 -0.00065 -0.00009 -2.97952 D6 -0.93580 -0.00002 0.00068 -0.00080 -0.00012 -0.93592 D7 1.20923 -0.00000 0.00059 -0.00062 -0.00003 1.20920 D8 0.00363 -0.00001 -0.00002 -0.00003 -0.00005 0.00359 D9 3.13497 -0.00000 0.00002 -0.00004 -0.00002 3.13495 D10 -0.01225 0.00000 0.00001 0.00002 0.00004 -0.01221 D11 3.13331 0.00000 0.00005 -0.00007 -0.00003 3.13328 D12 -0.01348 -0.00000 -0.00001 -0.00000 -0.00001 -0.01349 D13 -3.03125 -0.00000 -0.00004 0.00009 0.00005 -3.03120 D14 0.00611 0.00001 0.00002 0.00002 0.00003 0.00614 D15 -3.12544 0.00000 -0.00002 0.00003 0.00001 -3.12543 D16 0.01713 0.00000 -0.00000 -0.00002 -0.00002 0.01711 D17 -3.12821 0.00000 -0.00003 0.00008 0.00004 -3.12817 D18 3.02103 -0.00000 0.00004 -0.00011 -0.00008 3.02095 D19 -0.12431 0.00000 0.00000 -0.00002 -0.00002 -0.12433 D20 1.72307 -0.00000 -0.00007 -0.00004 -0.00010 1.72297 D21 -0.39440 -0.00000 -0.00008 -0.00004 -0.00012 -0.39453 D22 -2.47406 0.00000 -0.00005 -0.00005 -0.00010 -2.47416 D23 -1.26792 -0.00000 -0.00010 0.00007 -0.00004 -1.26796 D24 2.89779 0.00000 -0.00012 0.00006 -0.00006 2.89773 D25 0.81813 0.00000 -0.00009 0.00006 -0.00004 0.81810 D26 0.01975 0.00000 0.00005 -0.00005 -0.00000 0.01974 D27 -3.06725 0.00000 -0.00000 0.00003 0.00002 -3.06723 D28 -0.01613 0.00000 -0.00005 0.00001 -0.00003 -0.01616 D29 3.13156 0.00000 0.00002 0.00007 0.00009 3.13165 D30 1.18820 -0.00000 0.00008 -0.00009 -0.00001 1.18819 D31 -0.88466 -0.00000 0.00003 -0.00007 -0.00004 -0.88470 D32 -2.98488 -0.00000 -0.00002 0.00003 0.00002 -2.98487 D33 -3.00456 0.00000 0.00007 -0.00005 0.00002 -3.00454 D34 1.20577 -0.00000 0.00002 -0.00004 -0.00002 1.20575 D35 -0.89445 -0.00000 -0.00003 0.00007 0.00004 -0.89441 D36 -0.91339 0.00000 0.00004 0.00001 0.00004 -0.91334 D37 -2.98625 0.00000 -0.00001 0.00002 0.00001 -2.98624 D38 1.19672 0.00000 -0.00006 0.00013 0.00007 1.19679 D39 -0.08655 -0.00000 0.00007 -0.00011 -0.00004 -0.08659 D40 -3.10430 -0.00000 0.00005 -0.00005 0.00000 -3.10430 D41 1.90796 0.00000 0.00013 -0.00014 -0.00002 1.90794 D42 -1.10980 0.00000 0.00011 -0.00008 0.00003 -1.10977 D43 -2.25933 -0.00001 0.00019 -0.00033 -0.00014 -2.25946 D44 1.00610 -0.00001 0.00018 -0.00027 -0.00009 1.00601 D45 0.20918 -0.00000 -0.00015 -0.00001 -0.00016 0.20902 D46 -2.95620 -0.00000 -0.00020 0.00004 -0.00016 -2.95636 D47 -1.81679 -0.00001 -0.00011 -0.00007 -0.00018 -1.81697 D48 1.30101 -0.00001 -0.00016 -0.00002 -0.00017 1.30083 D49 2.37230 0.00001 -0.00023 0.00016 -0.00006 2.37224 D50 -0.79308 0.00001 -0.00027 0.00021 -0.00006 -0.79315 D51 -3.03910 0.00000 -0.00008 0.00009 0.00001 -3.03909 D52 0.04270 -0.00000 0.00002 -0.00000 0.00002 0.04271 D53 -0.01769 0.00000 -0.00006 0.00002 -0.00004 -0.01773 D54 3.06411 -0.00000 0.00004 -0.00007 -0.00003 3.06408 D55 -0.00938 -0.00000 0.00012 -0.00010 0.00002 -0.00936 D56 3.06906 -0.00000 0.00014 -0.00017 -0.00002 3.06904 D57 -3.02872 -0.00000 0.00009 -0.00003 0.00006 -3.02866 D58 0.04972 -0.00000 0.00012 -0.00010 0.00002 0.04974 D59 -3.13851 -0.00000 0.00001 -0.00005 -0.00004 -3.13855 D60 -0.03841 0.00000 -0.00004 0.00007 0.00003 -0.03838 D61 0.06127 0.00000 -0.00009 0.00004 -0.00005 0.06122 D62 -3.12182 0.00000 -0.00014 0.00015 0.00002 -3.12180 D63 -3.12117 -0.00000 0.00004 0.00003 0.00007 -3.12110 D64 0.06207 -0.00000 0.00010 -0.00008 0.00002 0.06210 D65 0.06237 -0.00000 0.00009 -0.00009 0.00000 0.06237 D66 -3.03757 -0.00000 0.00015 -0.00019 -0.00004 -3.03762 D67 -0.03009 0.00000 -0.00004 0.00002 -0.00002 -0.03011 D68 3.06783 0.00000 -0.00010 0.00013 0.00003 3.06786 D69 3.05135 0.00000 -0.00004 0.00001 -0.00004 3.05131 D70 -0.02554 0.00000 -0.00007 0.00008 0.00001 -0.02553 D71 0.03529 -0.00000 -0.00014 0.00012 -0.00002 0.03527 D72 3.11520 0.00000 -0.00009 0.00004 -0.00004 3.11516 D73 -3.08294 -0.00000 -0.00010 0.00007 -0.00002 -3.08296 D74 -0.00302 -0.00000 -0.00004 -0.00001 -0.00005 -0.00307 D75 0.00496 -0.00000 0.00003 0.00003 0.00005 0.00502 D76 3.14012 -0.00000 -0.00004 -0.00003 -0.00008 3.14004 D77 -3.12629 -0.00000 0.00023 -0.00003 0.00020 -3.12609 D78 0.00887 -0.00000 0.00017 -0.00009 0.00007 0.00894 D79 -3.09360 0.00001 0.00162 0.00013 0.00175 -3.09185 D80 0.04538 0.00001 0.00157 0.00016 0.00173 0.04711 D81 0.05475 0.00001 0.00169 0.00019 0.00188 0.05663 D82 -3.08946 0.00001 0.00165 0.00022 0.00187 -3.08759 D83 3.14061 0.00000 -0.00001 0.00002 0.00001 3.14062 D84 0.00409 0.00000 0.00013 0.00002 0.00015 0.00424 D85 0.00162 0.00000 0.00004 -0.00001 0.00003 0.00164 D86 -3.13490 0.00000 0.00018 -0.00001 0.00016 -3.13474 D87 -3.14067 -0.00000 0.00000 -0.00002 -0.00001 -3.14069 D88 0.00115 -0.00000 0.00002 -0.00003 -0.00001 0.00114 D89 -0.00163 -0.00000 -0.00005 0.00002 -0.00003 -0.00166 D90 3.14020 -0.00000 -0.00003 0.00000 -0.00002 3.14017 D91 -0.00064 -0.00000 -0.00001 -0.00001 -0.00002 -0.00067 D92 -3.14037 0.00000 0.00003 0.00002 0.00004 -3.14033 D93 3.13596 -0.00000 -0.00015 -0.00001 -0.00016 3.13580 D94 -0.00377 -0.00000 -0.00011 0.00002 -0.00009 -0.00386 D95 -0.00034 0.00000 -0.00001 0.00003 0.00002 -0.00032 D96 -3.14066 0.00000 0.00002 0.00004 0.00006 -3.14060 D97 3.13940 -0.00000 -0.00005 0.00000 -0.00004 3.13935 D98 -0.00092 0.00000 -0.00003 0.00002 -0.00001 -0.00093 D99 0.00033 -0.00000 0.00000 -0.00002 -0.00002 0.00030 D100 -3.14119 -0.00000 -0.00001 -0.00002 -0.00003 -3.14122 D101 3.14064 -0.00000 -0.00002 -0.00004 -0.00006 3.14058 D102 -0.00088 -0.00000 -0.00004 -0.00003 -0.00007 -0.00094 D103 0.00067 0.00000 0.00003 0.00000 0.00003 0.00070 D104 -3.14116 0.00000 0.00000 0.00002 0.00002 -3.14114 D105 -3.14100 -0.00000 0.00004 -0.00001 0.00003 -3.14096 D106 0.00036 0.00000 0.00002 0.00001 0.00003 0.00039 Item Value Threshold Converged? Maximum Force 0.000047 0.000002 NO RMS Force 0.000010 0.000001 NO Maximum Displacement 0.006082 0.000006 NO RMS Displacement 0.000994 0.000004 NO Predicted change in Energy=-6.045812D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.182716 5.355468 7.776809 2 9 0 0.038307 7.364812 1.076348 3 9 0 2.833933 10.168499 4.824796 4 8 0 2.573523 5.935231 5.054062 5 1 0 1.623437 5.755785 5.050925 6 7 0 4.939986 6.172725 1.643908 7 7 0 4.793891 8.217478 2.632471 8 7 0 4.642626 7.222958 3.550382 9 7 0 1.777206 7.735741 8.788304 10 7 0 0.072360 9.102034 16.076703 11 6 0 4.972299 7.527136 1.515816 12 6 0 4.720561 6.021250 2.938627 13 6 0 4.284627 7.530843 4.913570 14 6 0 2.766293 7.335448 5.158733 15 6 0 1.975274 8.099735 4.050675 16 6 0 1.293039 7.382448 3.066227 17 6 0 0.697215 8.071377 2.018349 18 6 0 0.721402 9.465887 1.943287 19 6 0 1.425261 10.150901 2.909774 20 6 0 2.049906 9.487047 3.930179 21 6 0 2.377130 7.854243 6.485246 22 6 0 2.092539 7.134662 7.628803 23 6 0 1.809829 5.510755 9.419509 24 6 0 1.629185 6.850565 9.788505 25 6 0 1.295951 7.313450 11.138446 26 6 0 1.192957 6.419918 12.214902 27 6 0 0.878319 6.874118 13.484483 28 6 0 0.660018 8.243433 13.701014 29 6 0 0.761839 9.146177 12.630616 30 6 0 1.076934 8.680786 11.365914 31 6 0 0.337215 8.715395 15.006011 32 1 0 5.141556 8.025532 0.571259 33 1 0 4.615159 5.090816 3.477204 34 1 0 1.262552 6.299691 3.068641 35 1 0 0.155693 9.958406 1.154092 36 1 0 2.323039 8.932035 6.597228 37 1 0 1.728263 4.632222 10.045041 38 1 0 1.363674 5.358400 12.067692 39 1 0 0.801367 6.178316 14.312660 40 1 0 0.593043 10.204065 12.800387 41 1 0 1.158219 9.370491 10.533027 42 1 0 4.571110 8.562802 5.107677 43 1 0 4.825547 6.866913 5.592699 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.316566 0.000000 3 F 5.683637 5.452251 0.000000 4 O 2.811086 4.928817 4.247462 0.000000 5 H 2.811315 4.571528 4.581319 0.966889 0.000000 6 N 6.773693 5.076382 5.524465 4.157608 4.772955 7 N 6.439996 5.075838 3.529051 4.000348 4.686217 8 N 5.234631 5.228835 3.683981 2.863649 3.676919 9 N 2.617874 7.914268 4.769107 4.221436 4.232243 10 N 9.347652 15.100654 11.634821 11.738103 11.626306 11 C 7.190128 4.956184 4.743285 4.561521 5.181656 12 C 5.503810 5.215050 4.931194 3.015334 3.758251 13 C 4.165144 5.725651 3.011582 2.343842 3.201817 14 C 3.333948 4.910055 2.853466 1.417295 1.952711 15 C 4.632290 3.624717 2.369882 2.459627 2.572624 16 C 5.204782 2.352505 3.637169 2.772285 2.587319 17 C 6.537793 1.349355 4.103612 4.159231 3.926369 18 C 7.284295 2.373334 3.641366 5.056956 4.923001 19 C 6.874441 3.612116 2.377388 4.867068 4.892939 20 C 5.646605 4.085923 1.370917 3.762006 3.919218 21 C 2.819540 5.913190 2.884709 2.401971 2.651199 22 C 1.787616 6.870772 4.197176 2.880845 2.960881 23 C 1.691633 8.728353 6.622292 4.452026 4.379418 24 C 2.566833 8.871135 6.090856 4.913712 4.862432 25 C 3.990068 10.140519 7.097807 6.367998 6.292176 26 C 4.670048 11.238036 8.447387 7.308797 7.207563 27 C 6.048578 12.446214 9.469296 8.650273 8.539952 28 C 6.764256 12.670466 9.339113 9.151998 9.052105 29 C 6.320429 11.713150 8.140611 8.425945 8.347984 30 C 5.016191 10.425244 6.934448 7.043957 6.980930 31 C 8.182686 13.998176 10.583112 10.572212 10.465056 32 H 8.234314 5.170572 5.292448 5.573121 6.131584 33 H 4.947062 5.646480 5.547219 2.714368 3.445168 34 H 4.889284 2.569532 4.530010 2.406942 2.086988 35 H 8.316023 2.597413 4.548755 6.102590 5.916216 36 H 3.768678 6.177079 2.220670 3.380080 3.601259 37 H 2.423735 9.526829 7.689202 5.227061 5.120017 38 H 4.368354 11.251308 8.818064 7.140551 7.032809 39 H 6.730718 13.311274 10.491542 9.429808 9.307743 40 H 7.160467 12.075686 8.284499 9.063708 8.994614 41 H 4.976619 9.731687 6.002394 6.619906 6.583006 42 H 4.807877 6.183292 2.382451 3.301115 4.070792 43 H 3.746913 6.600227 3.931498 2.495951 3.432438 6 7 8 9 10 6 N 0.000000 7 N 2.275877 0.000000 8 N 2.196828 1.361804 0.000000 9 N 7.967973 6.872171 5.992446 0.000000 10 N 15.510648 14.276647 13.465771 7.608811 0.000000 11 C 1.360838 1.324885 2.083426 7.946145 15.443741 12 C 1.321888 2.218677 1.350711 6.769161 14.272563 13 C 3.600648 2.436027 1.442650 4.619817 12.034425 14 C 4.293117 3.357249 2.473878 3.783163 11.383329 15 C 4.277314 3.157493 2.851982 4.755718 12.216834 16 C 4.097151 3.625104 3.388153 5.753382 13.180270 17 C 4.663281 4.145027 4.316620 6.863769 14.109926 18 C 5.360130 4.314935 4.794735 7.138795 14.152989 19 C 5.457251 3.893929 4.397120 6.365059 13.277744 20 C 4.956242 3.290183 3.463025 5.171346 12.312472 21 C 5.730121 4.562515 3.760907 2.382861 9.943088 22 C 6.697182 5.782138 4.810848 1.343568 8.906104 23 C 8.408095 7.892709 6.738177 2.313017 7.761077 24 C 8.817899 7.943088 6.937845 1.343820 6.858152 25 C 10.233596 9.241453 8.293801 2.435796 5.392828 26 C 11.218166 10.393312 9.360503 3.716761 4.833527 27 C 12.537476 11.614753 10.629114 4.858445 3.511806 28 C 12.960701 11.815338 10.951615 5.063653 2.593537 29 C 12.124607 10.820482 10.060316 4.217068 3.514661 30 C 10.757832 9.502812 8.713321 2.833295 4.835096 31 C 14.359543 13.161093 12.328641 6.457025 1.168768 32 H 2.150372 2.099121 3.125416 8.883842 16.348529 33 H 2.153373 3.243692 2.133574 6.577035 13.981211 34 H 3.945821 4.042091 3.536862 5.919599 13.359616 35 H 6.120520 5.170040 5.775591 8.114847 14.947396 36 H 6.244805 4.725992 4.193412 2.555360 9.744480 37 H 9.125094 8.786258 7.575357 3.348674 7.687794 38 H 11.050267 10.438587 9.315185 4.071504 5.635109 39 H 13.327621 12.511005 11.474894 5.822057 3.491622 40 H 12.633869 11.179453 10.528472 4.857126 3.495687 41 H 10.175652 8.773045 8.093845 2.469738 5.655396 42 H 4.224480 2.509088 2.055594 4.694352 11.867984 43 H 4.010978 3.253917 2.081175 4.501015 11.726163 11 12 13 14 15 11 C 0.000000 12 C 2.086973 0.000000 13 C 3.466646 2.523749 0.000000 14 C 4.263103 3.236533 1.550362 0.000000 15 C 3.966804 3.618474 2.530087 1.561294 0.000000 16 C 3.995205 3.690129 3.519133 2.559544 1.396096 17 C 4.338788 4.608389 4.641552 3.832060 2.400955 18 C 4.691654 5.371173 5.026286 4.365712 2.807071 19 C 4.626958 5.283356 4.365304 3.844861 2.410695 20 C 4.267409 4.486349 3.128541 2.579134 1.394533 21 C 5.615793 4.629259 2.492649 1.476562 2.479696 22 C 6.768726 5.490349 3.512079 2.568172 3.707845 23 C 8.748449 7.122836 5.523484 4.732710 5.962765 24 C 8.948271 7.560768 5.592777 4.791965 5.882424 25 C 10.303213 8.979686 6.908583 6.157870 7.163534 26 C 11.400869 9.932382 8.006375 7.287189 8.371883 27 C 12.666337 11.256345 9.246339 8.549585 9.576126 28 C 12.945574 11.715592 9.532301 8.844852 9.740616 29 C 11.995335 10.925718 8.635517 7.945164 8.728280 30 C 10.655009 9.558678 7.296877 6.572136 7.393062 31 C 14.313676 13.118457 10.901495 10.235896 11.094218 32 H 1.081311 3.130306 4.453617 5.211814 4.705017 33 H 3.148055 1.080223 2.850637 3.359199 4.043693 34 H 4.204772 3.471636 3.748658 2.775340 2.170834 35 H 5.407552 6.286795 6.088911 5.452733 3.893036 36 H 5.900260 5.254155 2.940387 2.194273 2.701592 37 H 9.573504 7.834818 6.424095 5.679872 6.929437 38 H 11.360795 9.749251 8.027013 7.321870 8.494795 39 H 13.526833 12.031350 10.114610 9.433678 10.506106 40 H 12.396991 11.479838 9.109106 8.446708 9.104737 41 H 9.962693 9.032309 6.688575 5.967440 6.656072 42 H 3.759657 3.344638 1.088434 2.183201 2.840783 43 H 4.132603 2.787520 1.092984 2.156009 3.467239 16 17 18 19 20 16 C 0.000000 17 C 1.388408 0.000000 18 C 2.434847 1.396738 0.000000 19 C 2.776021 2.376786 1.377955 0.000000 20 C 2.397624 2.736602 2.390211 1.368251 0.000000 21 C 3.617670 4.777283 5.095903 4.354847 3.049835 22 C 4.638717 5.856753 6.296008 5.640230 4.383532 23 C 6.643380 7.910237 8.527698 8.003468 6.782424 24 C 6.751661 7.920497 8.319341 7.632218 6.438015 25 C 8.072514 9.171101 9.461186 8.705107 7.566510 26 C 9.199714 10.341314 10.724102 10.027942 8.875713 27 C 10.438892 11.529894 11.829671 11.084265 9.974204 28 C 10.688345 11.683991 11.821265 10.985213 9.947240 29 C 9.740147 10.666752 10.692187 9.795120 8.801870 30 C 8.403404 9.375102 9.461960 8.590045 7.542340 31 C 12.051921 13.008602 13.089904 12.229615 11.234002 32 H 4.631361 4.674221 4.847148 4.878185 4.793399 33 H 4.056718 5.134421 6.054378 6.008484 5.110045 34 H 1.083188 2.135788 3.403536 3.857918 3.394320 35 H 3.403730 2.145010 1.088775 2.175150 3.393653 36 H 3.991252 4.934589 4.950698 3.986096 2.737844 37 H 7.513788 8.793101 9.487703 9.025501 7.814366 38 H 9.226491 10.430422 10.944749 10.336311 9.150724 39 H 11.321393 12.439639 12.799059 12.091174 10.968248 40 H 10.159006 10.991431 10.882923 9.925707 9.017603 41 H 7.728104 8.625541 8.601369 7.667747 6.663805 42 H 4.038132 4.979208 5.064502 4.153216 2.932099 43 H 4.373494 5.591944 6.075926 5.435495 4.163323 21 22 23 24 25 21 C 0.000000 22 C 1.380764 0.000000 23 C 3.797850 2.433850 0.000000 24 C 3.532466 2.227044 1.401385 0.000000 25 C 4.807668 3.603347 2.543329 1.465485 0.000000 26 C 6.023995 4.727834 3.003554 2.502629 1.402771 27 C 7.224708 5.985918 4.387538 3.771552 2.423081 28 C 7.427466 6.336658 5.207771 4.264632 2.799292 29 C 6.484122 5.552936 4.962438 3.754960 2.422961 30 C 5.118066 4.169887 3.791401 2.478489 1.403324 31 C 8.803765 7.746166 6.606612 5.689389 4.224061 32 H 6.530439 7.739449 9.783457 9.933526 11.267704 33 H 4.657641 5.270360 6.584619 7.200367 8.640131 34 H 3.915623 4.709685 6.423040 6.752367 8.133300 35 H 6.146828 7.324397 9.530733 9.294243 10.391502 36 H 1.084943 2.085144 4.464729 3.872751 4.929237 37 H 4.845058 3.497587 1.081556 2.235323 2.927697 38 H 6.198389 4.836330 2.689822 2.737104 2.165710 39 H 8.158442 6.874276 5.040394 4.648137 3.407166 40 H 6.970340 6.197984 5.910843 4.625039 3.407607 41 H 4.491022 3.782380 4.069653 2.669485 2.148702 42 H 2.685759 3.813000 5.960835 5.787645 6.975508 43 H 2.786791 3.418587 5.057489 5.274637 6.588835 26 27 28 29 30 26 C 0.000000 27 C 1.384605 0.000000 28 C 2.412003 1.403412 0.000000 29 C 2.791267 2.430002 1.403946 0.000000 30 C 2.417802 2.791385 2.412009 1.383960 0.000000 31 C 3.713731 2.449111 1.424769 2.451199 3.714658 32 H 12.399349 13.647428 13.875234 12.878892 11.553142 33 H 9.477624 10.830041 11.406508 10.727488 9.361553 34 H 9.147316 10.438744 10.825365 9.989223 8.634165 35 H 11.659260 12.730812 12.673623 11.521187 10.332585 36 H 6.256683 7.331884 7.328273 6.235782 4.935207 37 H 2.861942 4.192644 5.248631 5.291027 4.308109 38 H 1.085189 2.130790 3.389142 3.876383 3.407779 39 H 2.147627 1.084407 2.158425 3.411603 3.875772 40 H 3.875881 3.411439 2.158632 1.084638 2.147613 41 H 3.396438 3.875734 3.399207 2.146466 1.084436 42 H 8.155766 9.309094 9.446908 8.452543 7.168592 43 H 7.566313 8.823883 9.219068 8.440442 7.118444 31 32 33 34 35 31 C 0.000000 32 H 15.228909 0.000000 33 H 12.819976 4.163432 0.000000 34 H 12.214445 4.925659 3.587237 0.000000 35 H 13.908763 5.379083 6.998366 4.275141 0.000000 36 H 8.642803 6.714022 5.453745 4.528222 5.947988 37 H 6.574081 10.626272 7.188947 7.188011 10.482852 38 H 4.577855 12.391689 9.189137 9.048711 11.904870 39 H 2.670757 14.528439 11.538405 11.254128 13.705980 40 H 2.673268 13.228248 11.368574 10.507105 11.657093 41 H 4.594647 10.812618 8.947105 8.072035 9.450668 42 H 10.766901 4.603602 3.836023 4.497321 6.088880 43 H 10.591150 5.163053 2.770217 4.403128 7.146055 36 37 38 39 40 36 H 0.000000 37 H 5.543425 0.000000 38 H 6.604333 2.179765 0.000000 39 H 8.332247 4.632723 2.455267 0.000000 40 H 6.564307 6.318710 4.960966 4.305464 0.000000 41 H 4.127900 4.797319 4.300497 4.960136 2.480966 42 H 2.721933 6.921618 8.306482 10.228805 8.814565 43 H 3.396521 5.866034 7.495712 9.628391 9.000081 41 42 43 41 H 0.000000 42 H 6.460233 0.000000 43 H 6.642593 1.782140 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): 0.3451607 0.0570194 0.0542919 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 2809.5352803472 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 : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ 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-32963.chk" B after Tr= -0.001574 0.000835 -0.000436 Rot= 1.000000 -0.000013 0.000005 0.000059 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 3.66D-15 for 1505. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 3403 264. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1505. Iteration 1 A^-1*A deviation from orthogonality is 2.76D-15 for 2673 2465. Error on total polarization charges = 0.00866 SCF Done: E(RM06L) = -1754.61364896 A.U. after 8 cycles NFock= 8 Conv=0.69D-08 -V/T= 2.0065 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000003249 0.000006753 -0.000018167 2 9 -0.000009401 -0.000005307 -0.000009656 3 9 -0.000019815 -0.000005808 -0.000017064 4 8 0.000031267 0.000051517 -0.000017712 5 1 -0.000028285 -0.000006965 0.000015159 6 7 -0.000002862 0.000002491 -0.000003353 7 7 -0.000010060 -0.000002778 0.000010046 8 7 0.000016965 0.000012983 -0.000010754 9 7 -0.000002261 -0.000001391 0.000007348 10 7 0.000007166 0.000000671 -0.000009661 11 6 0.000009169 -0.000021562 0.000013562 12 6 0.000000912 0.000009680 0.000000838 13 6 0.000001963 0.000006137 -0.000004299 14 6 -0.000019794 -0.000075977 0.000041357 15 6 -0.000010712 0.000058166 -0.000049538 16 6 -0.000007073 -0.000018167 0.000001424 17 6 0.000023103 0.000017345 0.000024538 18 6 0.000001580 -0.000010167 0.000000906 19 6 -0.000018343 -0.000013744 -0.000026084 20 6 0.000040733 -0.000013005 0.000051858 21 6 0.000013675 0.000001896 -0.000010171 22 6 0.000003960 -0.000005509 0.000000840 23 6 -0.000003679 0.000005109 0.000013033 24 6 -0.000000290 -0.000000162 -0.000005993 25 6 -0.000002318 0.000002754 -0.000004289 26 6 -0.000004966 0.000016437 0.000011616 27 6 0.000000745 0.000008834 -0.000018106 28 6 0.000005242 0.000005615 -0.000006137 29 6 0.000001634 -0.000016207 0.000002262 30 6 -0.000004843 -0.000005000 0.000001658 31 6 -0.000021859 0.000006370 0.000014888 32 1 0.000003716 0.000000133 -0.000005424 33 1 -0.000000632 -0.000011855 0.000000116 34 1 0.000004276 -0.000005684 -0.000000660 35 1 0.000005361 0.000007879 -0.000006042 36 1 -0.000001932 0.000003788 0.000000430 37 1 -0.000000287 -0.000004193 0.000006629 38 1 0.000000638 -0.000009314 -0.000003574 39 1 -0.000003359 -0.000003304 0.000008792 40 1 -0.000003495 0.000011240 0.000000903 41 1 -0.000000075 0.000005387 -0.000006281 42 1 -0.000001395 0.000006356 0.000001362 43 1 0.000008879 -0.000011444 0.000003397 ------------------------------------------------------------------- Cartesian Forces: Max 0.000075977 RMS 0.000016101 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000045053 RMS 0.000007306 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= -6.02D-08 DEPred=-6.05D-08 R= 9.96D-01 Trust test= 9.96D-01 RLast= 3.75D-03 DXMaxT set to 3.46D-01 ITU= 0 0 0 0 1 1 1 0 1 0 -1 1 0 Eigenvalues --- 0.00139 0.00575 0.00981 0.01094 0.01179 Eigenvalues --- 0.01260 0.01524 0.01580 0.01678 0.01779 Eigenvalues --- 0.01801 0.01827 0.02005 0.02041 0.02048 Eigenvalues --- 0.02116 0.02122 0.02127 0.02165 0.02170 Eigenvalues --- 0.02173 0.02189 0.02206 0.02212 0.02214 Eigenvalues --- 0.02236 0.02276 0.02300 0.02315 0.02362 Eigenvalues --- 0.02449 0.02477 0.02486 0.03376 0.03675 Eigenvalues --- 0.05103 0.05370 0.05527 0.06986 0.07244 Eigenvalues --- 0.08298 0.08464 0.09318 0.12664 0.14065 Eigenvalues --- 0.15787 0.15953 0.15999 0.16000 0.16002 Eigenvalues --- 0.16003 0.16006 0.16026 0.16063 0.16149 Eigenvalues --- 0.16600 0.17369 0.20482 0.22053 0.22718 Eigenvalues --- 0.22965 0.23423 0.23555 0.23691 0.23876 Eigenvalues --- 0.23965 0.24042 0.24690 0.24927 0.24991 Eigenvalues --- 0.25002 0.25053 0.25610 0.25722 0.26101 Eigenvalues --- 0.26544 0.28037 0.29874 0.32679 0.34102 Eigenvalues --- 0.34296 0.34723 0.34846 0.35044 0.35072 Eigenvalues --- 0.35141 0.35183 0.35301 0.35433 0.35598 Eigenvalues --- 0.35647 0.36148 0.36750 0.37894 0.38710 Eigenvalues --- 0.40362 0.41289 0.41439 0.41783 0.42290 Eigenvalues --- 0.43673 0.44176 0.44520 0.45204 0.45391 Eigenvalues --- 0.46075 0.46550 0.46667 0.46747 0.48740 Eigenvalues --- 0.48892 0.49857 0.50883 0.51205 0.52442 Eigenvalues --- 0.53198 0.53797 0.54825 0.55285 0.55930 Eigenvalues --- 0.59054 0.65794 1.22502 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 13 12 11 10 9 8 7 6 5 4 RFO step: Lambda=-9.88821060D-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: 1.72890 -0.36027 -0.51043 0.09263 0.04917 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00098168 RMS(Int)= 0.00000040 Iteration 2 RMS(Cart)= 0.00000066 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.37810 -0.00001 -0.00001 -0.00004 -0.00005 3.37806 R2 3.19672 0.00002 -0.00001 0.00002 0.00001 3.19673 R3 2.54991 0.00001 0.00001 0.00003 0.00004 2.54995 R4 2.59066 -0.00003 -0.00007 -0.00005 -0.00013 2.59053 R5 1.82716 0.00003 0.00004 0.00001 0.00005 1.82720 R6 2.67830 -0.00005 -0.00001 -0.00009 -0.00010 2.67820 R7 2.57161 -0.00001 0.00001 -0.00002 -0.00001 2.57160 R8 2.49801 -0.00000 -0.00000 0.00002 0.00002 2.49802 R9 2.57344 -0.00001 -0.00001 -0.00001 -0.00002 2.57342 R10 2.50367 0.00001 -0.00001 0.00001 0.00000 2.50368 R11 2.55247 0.00000 -0.00001 -0.00000 -0.00001 2.55246 R12 2.72621 0.00000 -0.00001 0.00003 0.00003 2.72624 R13 2.53898 0.00000 -0.00000 0.00000 0.00000 2.53898 R14 2.53945 -0.00000 -0.00000 0.00001 0.00001 2.53946 R15 2.20865 -0.00001 -0.00001 -0.00000 -0.00001 2.20864 R16 2.04338 0.00001 0.00002 0.00001 0.00002 2.04340 R17 2.04133 0.00001 0.00003 -0.00000 0.00003 2.04135 R18 2.92976 0.00002 -0.00005 0.00008 0.00003 2.92979 R19 2.05684 0.00001 0.00004 -0.00000 0.00003 2.05688 R20 2.06544 0.00001 0.00002 0.00001 0.00003 2.06547 R21 2.95042 0.00003 0.00003 0.00012 0.00015 2.95057 R22 2.79030 -0.00001 -0.00001 -0.00006 -0.00007 2.79022 R23 2.63824 0.00000 0.00001 -0.00000 0.00001 2.63825 R24 2.63529 -0.00002 -0.00001 -0.00004 -0.00005 2.63524 R25 2.62371 -0.00001 -0.00001 -0.00001 -0.00001 2.62370 R26 2.04693 0.00000 0.00002 -0.00001 0.00001 2.04694 R27 2.63945 -0.00001 -0.00002 -0.00001 -0.00003 2.63942 R28 2.60396 -0.00001 -0.00002 -0.00001 -0.00003 2.60393 R29 2.05749 0.00001 0.00002 -0.00000 0.00002 2.05751 R30 2.58562 0.00002 0.00003 0.00003 0.00006 2.58568 R31 2.60927 0.00000 0.00001 -0.00000 0.00001 2.60928 R32 2.05025 0.00000 0.00003 -0.00000 0.00002 2.05027 R33 2.64823 -0.00000 -0.00000 -0.00000 -0.00000 2.64823 R34 2.04385 0.00001 0.00002 -0.00000 0.00002 2.04387 R35 2.76936 -0.00000 -0.00003 0.00001 -0.00002 2.76934 R36 2.65085 -0.00000 -0.00001 0.00001 0.00000 2.65085 R37 2.65190 -0.00000 -0.00001 -0.00001 -0.00002 2.65188 R38 2.61652 -0.00001 -0.00000 -0.00000 -0.00000 2.61652 R39 2.05071 0.00001 0.00004 0.00000 0.00004 2.05075 R40 2.65206 -0.00000 -0.00000 -0.00000 -0.00001 2.65206 R41 2.04923 0.00001 0.00002 0.00000 0.00003 2.04926 R42 2.65307 -0.00001 -0.00001 -0.00001 -0.00002 2.65306 R43 2.69242 0.00001 0.00002 0.00001 0.00003 2.69246 R44 2.61531 0.00000 0.00001 0.00001 0.00002 2.61532 R45 2.04967 0.00001 0.00002 0.00000 0.00003 2.04970 R46 2.04929 0.00001 0.00002 0.00000 0.00002 2.04931 A1 1.54871 0.00000 -0.00000 0.00001 0.00000 1.54871 A2 1.89362 -0.00000 -0.00002 0.00003 0.00001 1.89363 A3 1.78256 -0.00000 -0.00002 -0.00001 -0.00003 1.78253 A4 1.77474 -0.00000 -0.00006 0.00004 -0.00002 1.77472 A5 1.91563 0.00000 0.00006 -0.00004 0.00002 1.91565 A6 2.10438 0.00000 -0.00001 0.00005 0.00003 2.10441 A7 2.25513 -0.00000 -0.00005 -0.00001 -0.00006 2.25507 A8 1.95357 0.00000 -0.00002 -0.00000 -0.00002 1.95355 A9 2.02202 0.00001 0.00005 -0.00002 0.00003 2.02205 A10 2.14681 -0.00000 -0.00003 0.00000 -0.00003 2.14678 A11 2.11432 -0.00000 -0.00002 0.00002 0.00000 2.11432 A12 1.92968 0.00000 -0.00002 0.00003 0.00001 1.92969 A13 2.21834 -0.00001 0.00000 -0.00003 -0.00003 2.21831 A14 2.13516 0.00001 0.00002 0.00000 0.00002 2.13518 A15 1.94502 0.00001 -0.00003 0.00009 0.00006 1.94508 A16 1.88130 -0.00000 0.00003 -0.00003 0.00000 1.88130 A17 1.91206 -0.00001 -0.00006 -0.00002 -0.00008 1.91198 A18 1.92736 -0.00001 0.00001 -0.00002 -0.00001 1.92735 A19 1.88585 0.00000 0.00004 -0.00001 0.00003 1.88587 A20 1.91225 0.00000 0.00002 -0.00001 0.00001 1.91226 A21 1.81939 0.00001 0.00001 0.00006 0.00007 1.81946 A22 1.94153 -0.00000 0.00003 -0.00001 0.00002 1.94155 A23 1.95802 0.00000 0.00012 -0.00007 0.00006 1.95808 A24 1.89891 -0.00001 -0.00010 -0.00001 -0.00011 1.89879 A25 1.93467 -0.00001 -0.00008 -0.00003 -0.00011 1.93456 A26 1.90928 0.00001 0.00001 0.00005 0.00007 1.90935 A27 2.09038 -0.00002 0.00001 -0.00009 -0.00007 2.09031 A28 2.11905 0.00001 -0.00004 0.00004 0.00000 2.11905 A29 2.06729 0.00002 0.00002 0.00005 0.00007 2.06736 A30 2.07941 -0.00001 -0.00001 -0.00002 -0.00002 2.07939 A31 2.12440 0.00000 0.00004 -0.00001 0.00003 2.12443 A32 2.07785 0.00001 -0.00004 0.00003 -0.00000 2.07785 A33 2.06760 0.00000 -0.00001 0.00000 -0.00000 2.06760 A34 2.08718 -0.00001 -0.00000 -0.00001 -0.00001 2.08716 A35 2.12767 0.00001 0.00001 0.00001 0.00002 2.12769 A36 2.05724 -0.00001 -0.00001 -0.00002 -0.00003 2.05721 A37 2.07327 0.00001 0.00003 0.00004 0.00007 2.07334 A38 2.15187 -0.00001 -0.00002 -0.00002 -0.00004 2.15184 A39 2.11189 0.00001 0.00003 0.00004 0.00007 2.11197 A40 2.05864 0.00002 0.00001 0.00007 0.00008 2.05872 A41 2.10201 -0.00000 0.00002 -0.00000 0.00002 2.10203 A42 2.12079 -0.00002 -0.00004 -0.00007 -0.00010 2.12068 A43 2.23351 -0.00001 0.00007 -0.00010 -0.00004 2.23347 A44 2.04306 0.00001 -0.00001 0.00005 0.00004 2.04310 A45 2.00639 0.00000 -0.00006 0.00005 -0.00000 2.00639 A46 1.96671 0.00000 0.00001 0.00001 0.00002 1.96673 A47 2.18568 -0.00001 0.00002 -0.00006 -0.00005 2.18564 A48 2.12936 0.00001 -0.00004 0.00007 0.00003 2.12939 A49 1.95182 -0.00000 -0.00000 -0.00001 -0.00001 1.95181 A50 2.09866 0.00000 0.00003 -0.00000 0.00003 2.09869 A51 2.23266 0.00000 -0.00003 0.00001 -0.00002 2.23264 A52 2.00378 0.00000 0.00001 0.00000 0.00001 2.00379 A53 2.09740 -0.00000 0.00000 -0.00000 0.00000 2.09741 A54 2.18198 0.00000 -0.00001 0.00000 -0.00001 2.18197 A55 2.12043 0.00000 -0.00004 0.00001 -0.00003 2.12040 A56 2.08582 0.00000 0.00002 -0.00000 0.00002 2.08585 A57 2.07693 -0.00000 0.00002 -0.00001 0.00001 2.07693 A58 2.10757 0.00000 -0.00001 0.00001 -0.00001 2.10756 A59 2.10300 -0.00000 -0.00001 -0.00001 -0.00002 2.10297 A60 2.07261 0.00000 0.00003 0.00000 0.00003 2.07264 A61 2.09080 0.00000 0.00001 -0.00000 0.00001 2.09081 A62 2.10124 0.00000 -0.00001 0.00001 -0.00000 2.10124 A63 2.09115 -0.00000 -0.00000 -0.00000 -0.00000 2.09114 A64 2.09263 -0.00000 0.00000 -0.00001 -0.00000 2.09263 A65 2.09413 0.00000 -0.00001 0.00000 -0.00000 2.09413 A66 2.09643 0.00000 0.00000 0.00000 0.00000 2.09643 A67 2.09094 0.00000 -0.00001 0.00001 0.00000 2.09095 A68 2.09039 -0.00000 0.00000 -0.00000 -0.00000 2.09038 A69 2.10186 -0.00000 0.00000 -0.00001 -0.00000 2.10186 A70 2.10750 -0.00000 -0.00001 -0.00000 -0.00001 2.10750 A71 2.07545 0.00000 0.00002 0.00000 0.00002 2.07547 A72 2.10023 0.00000 -0.00001 -0.00000 -0.00002 2.10022 A73 3.14112 0.00000 0.00005 -0.00002 0.00003 3.14115 A74 3.14151 0.00001 -0.00015 0.00068 0.00053 3.14203 D1 -0.01431 -0.00000 0.00007 -0.00016 -0.00009 -0.01440 D2 3.07058 -0.00000 -0.00005 -0.00001 -0.00006 3.07052 D3 0.00510 0.00000 -0.00008 0.00016 0.00007 0.00517 D4 3.13712 0.00000 -0.00017 0.00009 -0.00008 3.13703 D5 -2.97952 -0.00001 -0.00003 -0.00065 -0.00067 -2.98019 D6 -0.93592 -0.00001 -0.00013 -0.00063 -0.00076 -0.93668 D7 1.20920 -0.00000 -0.00000 -0.00062 -0.00062 1.20858 D8 0.00359 -0.00000 0.00007 -0.00020 -0.00013 0.00346 D9 3.13495 0.00000 -0.00003 0.00002 -0.00001 3.13495 D10 -0.01221 0.00000 -0.00003 0.00008 0.00005 -0.01216 D11 3.13328 0.00000 -0.00007 0.00008 0.00000 3.13329 D12 -0.01349 -0.00000 0.00005 -0.00015 -0.00010 -0.01360 D13 -3.03120 -0.00000 0.00012 -0.00012 -0.00000 -3.03120 D14 0.00614 0.00001 -0.00007 0.00022 0.00015 0.00629 D15 -3.12543 0.00000 0.00002 0.00001 0.00003 -3.12540 D16 0.01711 0.00000 -0.00001 0.00004 0.00003 0.01714 D17 -3.12817 0.00000 0.00003 0.00005 0.00008 -3.12809 D18 3.02095 0.00000 -0.00009 0.00002 -0.00007 3.02088 D19 -0.12433 0.00000 -0.00005 0.00002 -0.00003 -0.12435 D20 1.72297 -0.00000 -0.00011 0.00003 -0.00008 1.72289 D21 -0.39453 -0.00000 -0.00012 0.00002 -0.00010 -0.39463 D22 -2.47416 0.00000 -0.00012 0.00006 -0.00006 -2.47422 D23 -1.26796 0.00000 -0.00003 0.00007 0.00004 -1.26792 D24 2.89773 0.00000 -0.00004 0.00005 0.00001 2.89774 D25 0.81810 0.00000 -0.00004 0.00010 0.00005 0.81815 D26 0.01974 0.00000 -0.00003 0.00012 0.00008 0.01983 D27 -3.06723 0.00000 0.00008 -0.00002 0.00005 -3.06718 D28 -0.01616 0.00000 -0.00003 0.00001 -0.00003 -0.01619 D29 3.13165 0.00000 0.00010 -0.00003 0.00007 3.13171 D30 1.18819 -0.00000 0.00007 -0.00004 0.00003 1.18822 D31 -0.88470 0.00000 0.00008 -0.00006 0.00003 -0.88468 D32 -2.98487 -0.00000 0.00018 -0.00010 0.00008 -2.98478 D33 -3.00454 -0.00000 0.00010 -0.00003 0.00006 -3.00448 D34 1.20575 0.00000 0.00011 -0.00005 0.00006 1.20581 D35 -0.89441 -0.00000 0.00020 -0.00009 0.00012 -0.89430 D36 -0.91334 -0.00000 0.00014 -0.00006 0.00008 -0.91326 D37 -2.98624 0.00000 0.00016 -0.00008 0.00007 -2.98616 D38 1.19679 0.00000 0.00025 -0.00012 0.00013 1.19692 D39 -0.08659 0.00000 -0.00006 0.00006 0.00000 -0.08659 D40 -3.10430 -0.00000 0.00002 -0.00002 -0.00001 -3.10431 D41 1.90794 0.00000 -0.00009 0.00012 0.00003 1.90797 D42 -1.10977 0.00000 -0.00002 0.00004 0.00002 -1.10975 D43 -2.25946 -0.00000 -0.00024 0.00011 -0.00013 -2.25959 D44 1.00601 -0.00001 -0.00017 0.00003 -0.00014 1.00587 D45 0.20902 0.00000 -0.00006 -0.00004 -0.00010 0.20892 D46 -2.95636 0.00000 -0.00008 0.00003 -0.00005 -2.95641 D47 -1.81697 -0.00000 -0.00009 -0.00006 -0.00015 -1.81712 D48 1.30083 -0.00000 -0.00012 0.00002 -0.00010 1.30073 D49 2.37224 0.00000 0.00007 -0.00006 0.00001 2.37225 D50 -0.79315 0.00000 0.00005 0.00002 0.00006 -0.79308 D51 -3.03909 0.00000 0.00002 0.00003 0.00005 -3.03904 D52 0.04271 -0.00000 -0.00000 0.00003 0.00002 0.04274 D53 -0.01773 0.00000 -0.00005 0.00011 0.00005 -0.01767 D54 3.06408 0.00000 -0.00008 0.00010 0.00003 3.06411 D55 -0.00936 -0.00001 0.00001 -0.00012 -0.00011 -0.00947 D56 3.06904 -0.00000 -0.00006 -0.00003 -0.00008 3.06896 D57 -3.02866 -0.00000 0.00009 -0.00019 -0.00011 -3.02877 D58 0.04974 -0.00000 0.00001 -0.00010 -0.00008 0.04965 D59 -3.13855 0.00000 -0.00006 0.00006 0.00000 -3.13854 D60 -0.03838 -0.00000 0.00005 -0.00003 0.00002 -0.03836 D61 0.06122 0.00000 -0.00004 0.00007 0.00003 0.06124 D62 -3.12180 0.00000 0.00007 -0.00002 0.00004 -3.12176 D63 -3.12110 -0.00000 0.00010 -0.00016 -0.00006 -3.12116 D64 0.06210 -0.00000 0.00003 -0.00014 -0.00011 0.06199 D65 0.06237 -0.00000 -0.00001 -0.00007 -0.00007 0.06230 D66 -3.03762 -0.00000 -0.00007 -0.00005 -0.00013 -3.03774 D67 -0.03011 0.00000 -0.00003 0.00008 0.00005 -0.03006 D68 3.06786 0.00000 0.00004 0.00007 0.00011 3.06797 D69 3.05131 0.00000 -0.00004 0.00010 0.00006 3.05137 D70 -0.02553 0.00000 0.00003 0.00000 0.00003 -0.02550 D71 0.03527 0.00000 0.00005 -0.00005 0.00001 0.03527 D72 3.11516 0.00000 -0.00007 0.00011 0.00004 3.11520 D73 -3.08296 -0.00000 0.00008 -0.00012 -0.00005 -3.08300 D74 -0.00307 0.00000 -0.00004 0.00004 -0.00001 -0.00308 D75 0.00502 -0.00000 0.00009 -0.00013 -0.00004 0.00497 D76 3.14004 -0.00000 -0.00005 -0.00009 -0.00014 3.13990 D77 -3.12609 -0.00000 0.00018 -0.00006 0.00012 -3.12596 D78 0.00894 -0.00000 0.00004 -0.00002 0.00003 0.00897 D79 -3.09185 0.00000 0.00156 0.00008 0.00164 -3.09021 D80 0.04711 0.00000 0.00156 0.00007 0.00163 0.04874 D81 0.05663 0.00000 0.00171 0.00004 0.00175 0.05838 D82 -3.08759 0.00000 0.00170 0.00003 0.00173 -3.08586 D83 3.14062 -0.00000 0.00001 -0.00001 0.00000 3.14062 D84 0.00424 0.00000 0.00014 -0.00001 0.00012 0.00436 D85 0.00164 -0.00000 0.00002 0.00000 0.00002 0.00166 D86 -3.13474 0.00000 0.00014 -0.00000 0.00014 -3.13460 D87 -3.14069 0.00000 -0.00001 0.00001 -0.00000 -3.14069 D88 0.00114 -0.00000 -0.00002 0.00001 -0.00000 0.00114 D89 -0.00166 0.00000 -0.00002 -0.00000 -0.00002 -0.00168 D90 3.14017 -0.00000 -0.00002 -0.00000 -0.00002 3.14015 D91 -0.00067 0.00000 -0.00001 0.00001 -0.00000 -0.00067 D92 -3.14033 0.00000 0.00004 -0.00000 0.00004 -3.14029 D93 3.13580 -0.00000 -0.00014 0.00001 -0.00013 3.13568 D94 -0.00386 -0.00000 -0.00008 -0.00000 -0.00008 -0.00394 D95 -0.00032 -0.00000 0.00001 -0.00002 -0.00001 -0.00033 D96 -3.14060 -0.00000 0.00003 -0.00003 0.00001 -3.14059 D97 3.13935 -0.00000 -0.00004 -0.00001 -0.00005 3.13930 D98 -0.00093 -0.00000 -0.00002 -0.00002 -0.00004 -0.00096 D99 0.00030 0.00000 -0.00001 0.00002 0.00001 0.00031 D100 -3.14122 -0.00000 -0.00002 -0.00000 -0.00002 -3.14124 D101 3.14058 0.00000 -0.00003 0.00003 -0.00001 3.14057 D102 -0.00094 0.00000 -0.00005 0.00001 -0.00004 -0.00098 D103 0.00070 -0.00000 0.00001 -0.00001 0.00001 0.00071 D104 -3.14114 -0.00000 0.00002 -0.00001 0.00001 -3.14113 D105 -3.14096 0.00000 0.00003 0.00001 0.00004 -3.14093 D106 0.00039 0.00000 0.00003 0.00001 0.00004 0.00043 Item Value Threshold Converged? Maximum Force 0.000045 0.000002 NO RMS Force 0.000007 0.000001 NO Maximum Displacement 0.005861 0.000006 NO RMS Displacement 0.000982 0.000004 NO Predicted change in Energy=-4.853751D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.181980 5.355525 7.776646 2 9 0 0.038523 7.365401 1.076098 3 9 0 2.834322 10.168506 4.824865 4 8 0 2.573006 5.935256 5.054065 5 1 0 1.622858 5.755987 5.051538 6 7 0 4.939710 6.172416 1.643914 7 7 0 4.793954 8.217179 2.632551 8 7 0 4.642544 7.222658 3.550419 9 7 0 1.777242 7.735837 8.788345 10 7 0 0.072966 9.101929 16.076932 11 6 0 4.972343 7.526822 1.515899 12 6 0 4.720252 6.020957 2.938638 13 6 0 4.284509 7.530498 4.913624 14 6 0 2.766120 7.335368 5.158770 15 6 0 1.975361 8.099941 4.050611 16 6 0 1.293044 7.382775 3.066122 17 6 0 0.697532 8.071829 2.018159 18 6 0 0.722120 9.466312 1.943020 19 6 0 1.426003 10.151147 2.909598 20 6 0 2.050366 9.487211 3.930168 21 6 0 2.377191 7.854273 6.485266 22 6 0 2.092384 7.134736 7.628802 23 6 0 1.809286 5.510791 9.419397 24 6 0 1.629030 6.850623 9.788492 25 6 0 1.295881 7.313483 11.138449 26 6 0 1.194615 6.420116 12.215206 27 6 0 0.880031 6.874262 13.484817 28 6 0 0.660044 8.243347 13.701079 29 6 0 0.760142 9.145920 12.630386 30 6 0 1.075205 8.680588 11.365643 31 6 0 0.337292 8.715251 15.006127 32 1 0 5.141725 8.025207 0.571346 33 1 0 4.614633 5.090506 3.477173 34 1 0 1.262276 6.300021 3.068555 35 1 0 0.156745 9.959009 1.153683 36 1 0 2.323425 8.932089 6.597290 37 1 0 1.727404 4.632231 10.044871 38 1 0 1.366775 5.358783 12.068197 39 1 0 0.804451 6.178589 14.313248 40 1 0 0.590021 10.203643 12.799947 41 1 0 1.155171 9.370192 10.532530 42 1 0 4.571183 8.562401 5.107843 43 1 0 4.825334 6.866381 5.592674 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.316513 0.000000 3 F 5.683603 5.452260 0.000000 4 O 2.810949 4.928808 4.247496 0.000000 5 H 2.810551 4.572139 4.581413 0.966915 0.000000 6 N 6.773683 5.076147 5.524476 4.157723 4.773554 7 N 6.439968 5.075648 3.529033 4.000440 4.686664 8 N 5.234649 5.228734 3.684006 2.863799 3.677361 9 N 2.617868 7.914488 4.769116 4.221395 4.231709 10 N 9.347632 15.101051 11.634934 11.738041 11.625696 11 C 7.190105 4.956013 4.743299 4.561636 5.182244 12 C 5.503811 5.214899 4.931201 3.015467 3.758777 13 C 4.165097 5.725580 3.011645 2.343879 3.201921 14 C 3.333807 4.910082 2.853562 1.417240 1.952688 15 C 4.632261 3.624724 2.369861 2.459667 2.572981 16 C 5.204708 2.352514 3.637171 2.772279 2.587874 17 C 6.537741 1.349375 4.103599 4.159215 3.926925 18 C 7.284295 2.373328 3.641360 5.056949 4.923487 19 C 6.874420 3.612091 2.377375 4.867041 4.893269 20 C 5.646552 4.085989 1.370851 3.762005 3.919473 21 C 2.819488 5.913329 2.884714 2.401938 2.650924 22 C 1.787590 6.870916 4.197177 2.880803 2.960354 23 C 1.691638 8.728449 6.622291 4.451917 4.378706 24 C 2.566827 8.871331 6.090867 4.913633 4.861789 25 C 3.990049 10.140737 7.097838 6.367911 6.291517 26 C 4.670018 11.238766 8.447260 7.308693 7.207122 27 C 6.048542 12.446914 9.469217 8.650172 8.539469 28 C 6.764223 12.670723 9.339213 9.151916 9.051438 29 C 6.320404 11.712922 8.140888 8.425881 8.347146 30 C 5.016164 10.424931 6.934708 7.043883 6.980053 31 C 8.182667 13.998467 10.583252 10.572149 10.464405 32 H 8.234296 5.170376 5.292472 5.573238 6.132202 33 H 4.947069 5.646335 5.547238 2.714485 3.445607 34 H 4.889176 2.569532 4.530025 2.406931 2.087633 35 H 8.316086 2.597460 4.548724 6.102614 5.916769 36 H 3.768647 6.177285 2.220638 3.380066 3.601079 37 H 2.423765 9.526879 7.689218 5.226955 5.119290 38 H 4.368293 11.252423 8.817765 7.140403 7.032557 39 H 6.730691 13.312300 10.491388 9.429712 9.307398 40 H 7.160457 12.075115 8.284929 9.063666 8.993677 41 H 4.976624 9.730889 6.002858 6.619866 6.581982 42 H 4.807791 6.183267 2.382506 3.301136 4.070841 43 H 3.746964 6.600155 3.931627 2.496012 3.432441 6 7 8 9 10 6 N 0.000000 7 N 2.275896 0.000000 8 N 2.196833 1.361793 0.000000 9 N 7.967959 6.872121 5.992427 0.000000 10 N 15.510617 14.276620 13.465743 7.608828 0.000000 11 C 1.360834 1.324888 2.083400 7.946120 15.443722 12 C 1.321897 2.218674 1.350704 6.769135 14.272505 13 C 3.600649 2.436054 1.442665 4.619742 12.034365 14 C 4.293153 3.357304 2.473958 3.783129 11.383324 15 C 4.277255 3.157389 2.851962 4.755832 12.217016 16 C 4.097050 3.624995 3.388117 5.753515 13.180487 17 C 4.663036 4.144790 4.316484 6.863970 14.110290 18 C 5.359783 4.314582 4.794522 7.139068 14.153502 19 C 5.456958 3.893595 4.396912 6.365277 13.278187 20 C 4.956121 3.289995 3.462918 5.171440 12.312693 21 C 5.730082 4.562440 3.760863 2.382884 9.943146 22 C 6.697179 5.782101 4.810848 1.343568 8.906109 23 C 8.408057 7.892659 6.738156 2.313025 7.761047 24 C 8.817863 7.943029 6.937812 1.343824 6.858148 25 C 10.233558 9.241401 8.293769 2.435791 5.392835 26 C 11.217812 10.392880 9.360065 3.716713 4.833543 27 C 12.537167 11.614383 10.628742 4.858410 3.511824 28 C 12.960691 11.815338 10.951622 5.063660 2.593550 29 C 12.124895 10.820855 10.060705 4.217120 3.514659 30 C 10.758129 9.503197 8.713737 2.833351 4.835106 31 C 14.359562 13.161129 12.328678 6.457053 1.168764 32 H 2.150360 2.099134 3.125403 8.883836 16.348542 33 H 2.153379 3.243706 2.133592 6.577013 13.981136 34 H 3.945809 4.042072 3.536901 5.919692 13.359753 35 H 6.120080 5.169597 5.775324 8.115206 14.948076 36 H 6.244732 4.725862 4.193316 2.555397 9.744589 37 H 9.125084 8.786243 7.575372 3.348688 7.687725 38 H 11.049594 10.437787 9.314356 4.071400 5.635161 39 H 13.327131 12.510423 11.474299 5.822019 3.491642 40 H 12.634383 11.180118 10.529149 4.857212 3.495676 41 H 10.176247 8.773817 8.094662 2.469873 5.655398 42 H 4.224529 2.509159 2.055620 4.694188 11.867853 43 H 4.010907 3.253916 2.081142 4.501014 11.726139 11 12 13 14 15 11 C 0.000000 12 C 2.086952 0.000000 13 C 3.466650 2.523718 0.000000 14 C 4.263166 3.236556 1.550380 0.000000 15 C 3.966753 3.618437 2.530064 1.561374 0.000000 16 C 3.995145 3.690062 3.519084 2.559566 1.396103 17 C 4.338584 4.608214 4.641461 3.832084 2.400937 18 C 4.691316 5.370920 5.026179 4.365765 2.807049 19 C 4.626662 5.283123 4.365201 3.844906 2.410633 20 C 4.267291 4.486239 3.128467 2.579185 1.394507 21 C 5.615750 4.629207 2.492540 1.476523 2.479791 22 C 6.768714 5.490340 3.512013 2.568118 3.707933 23 C 8.748405 7.122796 5.523399 4.732605 5.962813 24 C 8.948228 7.560720 5.592686 4.791896 5.882518 25 C 10.303172 8.979634 6.908505 6.157811 7.163634 26 C 11.400491 9.931976 8.005842 7.287016 8.372096 27 C 12.666012 11.255990 9.245890 8.549445 9.576339 28 C 12.945576 11.715564 9.532275 8.844830 9.740747 29 C 11.995663 10.926016 8.635923 7.945255 8.728308 30 C 10.655343 9.558997 7.297322 6.572221 7.393046 31 C 14.313712 13.118455 10.901505 10.235904 11.094378 32 H 1.081322 3.130293 4.453642 5.211894 4.704969 33 H 3.148045 1.080238 2.850602 3.359192 4.043672 34 H 4.204804 3.471650 3.748633 2.775336 2.170861 35 H 5.407099 6.286487 6.088782 5.452803 3.893032 36 H 5.900176 5.254066 2.940246 2.194274 2.701702 37 H 9.573487 7.834810 6.424052 5.679776 6.929476 38 H 11.360084 9.748493 8.026047 7.321559 8.495058 39 H 13.526315 12.030798 10.113921 9.433491 10.506395 40 H 12.397574 11.480378 9.109832 8.446892 9.104702 41 H 9.963356 9.032961 6.689495 5.967660 6.655939 42 H 3.759710 3.344639 1.088452 2.183221 2.840756 43 H 4.132540 2.787416 1.093001 2.156057 3.467272 16 17 18 19 20 16 C 0.000000 17 C 1.388401 0.000000 18 C 2.434838 1.396723 0.000000 19 C 2.775979 2.376741 1.377941 0.000000 20 C 2.397658 2.736649 2.390278 1.368285 0.000000 21 C 3.617766 4.777408 5.096069 4.354973 3.049889 22 C 4.638806 5.856882 6.296188 5.640362 4.383583 23 C 6.643413 7.910324 8.527854 8.003580 6.782453 24 C 6.751765 7.920675 8.319599 7.632421 6.438096 25 C 8.072624 9.171302 9.461489 8.705358 7.566614 26 C 9.200116 10.341906 10.724755 10.028383 8.875879 27 C 10.439270 11.530469 11.830331 11.084734 9.974392 28 C 10.688479 11.684239 11.821651 10.985557 9.947406 29 C 9.740010 10.666628 10.692235 9.795283 8.801985 30 C 8.403203 9.374897 9.461916 8.590128 7.542405 31 C 12.052082 13.008885 13.090338 12.230009 11.234208 32 H 4.631303 4.674002 4.846770 4.877871 4.793291 33 H 4.056650 5.134266 6.054168 6.008293 5.109959 34 H 1.083194 2.135783 3.403527 3.857881 3.394355 35 H 3.403760 2.145046 1.088786 2.175126 3.393710 36 H 3.991391 4.934776 4.950939 3.986294 2.737930 37 H 7.513793 8.793154 9.487830 9.025596 7.814392 38 H 9.227098 10.431288 10.945619 10.336837 9.150887 39 H 11.321954 12.440458 12.799939 12.091765 10.968484 40 H 10.158685 10.991048 10.882737 9.925755 9.017697 41 H 7.727618 8.624946 8.600957 7.667616 6.663802 42 H 4.038110 4.979155 5.064429 4.153137 2.932014 43 H 4.373465 5.591870 6.075852 5.435442 4.163307 21 22 23 24 25 21 C 0.000000 22 C 1.380769 0.000000 23 C 3.797835 2.433839 0.000000 24 C 3.532472 2.227033 1.401383 0.000000 25 C 4.807681 3.603330 2.543310 1.465473 0.000000 26 C 6.023911 4.727766 3.003538 2.502598 1.402771 27 C 7.224654 5.985863 4.387506 3.771522 2.423075 28 C 7.427512 6.336652 5.207727 4.264616 2.799287 29 C 6.484265 5.552978 4.962390 3.754958 2.422956 30 C 5.118208 4.169927 3.791354 2.478488 1.403315 31 C 8.803838 7.746180 6.606580 5.689389 4.224072 32 H 6.530415 7.739451 9.783427 9.933501 11.267685 33 H 4.657593 5.270354 6.584575 7.200318 8.640074 34 H 3.915692 4.709743 6.423028 6.752423 8.133352 35 H 6.147038 7.324643 9.530980 9.294601 10.391919 36 H 1.084955 2.085156 4.464741 3.872784 4.929285 37 H 4.845056 3.497589 1.081568 2.235324 2.927667 38 H 6.198188 4.836191 2.689807 2.737046 2.165712 39 H 8.158354 6.874213 5.040380 4.648116 3.407175 40 H 6.970560 6.198066 5.910803 4.625056 3.407615 41 H 4.491291 3.782495 4.069633 2.669525 2.148718 42 H 2.685580 3.812860 5.960696 5.787479 6.975357 43 H 2.786765 3.418603 5.057467 5.274609 6.588821 26 27 28 29 30 26 C 0.000000 27 C 1.384602 0.000000 28 C 2.412002 1.403409 0.000000 29 C 2.791262 2.429991 1.403938 0.000000 30 C 2.417798 2.791380 2.412011 1.383969 0.000000 31 C 3.713743 2.449121 1.424786 2.451209 3.714679 32 H 12.399011 13.647140 13.875263 12.879235 11.553483 33 H 9.477215 10.829680 11.406464 10.727757 9.361848 34 H 9.147689 10.439079 10.825422 9.988988 8.633873 35 H 11.660113 12.731680 12.674145 11.521281 10.332573 36 H 6.256613 7.331853 7.328371 6.236010 4.935433 37 H 2.861949 4.192610 5.248549 5.290923 4.308016 38 H 1.085209 2.130824 3.389171 3.876398 3.407783 39 H 2.147637 1.084422 2.158432 3.411604 3.875781 40 H 3.875891 3.411441 2.158635 1.084652 2.147632 41 H 3.396454 3.875741 3.399211 2.146472 1.084447 42 H 8.155072 9.308496 9.446825 8.452998 7.169093 43 H 7.565659 8.823344 9.219106 8.441059 7.119129 31 32 33 34 35 31 C 0.000000 32 H 15.228974 0.000000 33 H 12.819953 4.163428 0.000000 34 H 12.214523 4.925693 3.587226 0.000000 35 H 13.909341 5.378544 6.998121 4.275176 0.000000 36 H 8.642933 6.713959 5.453670 4.528332 5.948271 37 H 6.574004 10.626267 7.188933 7.187965 10.483070 38 H 4.577898 12.391031 9.188375 9.049331 11.906002 39 H 2.670763 14.527967 11.537847 11.254664 13.707125 40 H 2.673278 13.228842 11.369071 10.506673 11.656888 41 H 4.594665 10.813269 8.947717 8.071452 9.450203 42 H 10.766858 4.603684 3.836017 4.497324 6.088773 43 H 10.591221 5.163014 2.770102 4.403104 7.145958 36 37 38 39 40 36 H 0.000000 37 H 5.543450 0.000000 38 H 6.604129 2.179858 0.000000 39 H 8.332170 4.632722 2.455310 0.000000 40 H 6.564639 6.318601 4.960995 4.305476 0.000000 41 H 4.128301 4.797243 4.300517 4.960157 2.480970 42 H 2.721679 6.921528 8.305295 10.227918 8.815428 43 H 3.396462 5.866060 7.494456 9.627511 9.001110 41 42 43 41 H 0.000000 42 H 6.461338 0.000000 43 H 6.643896 1.782172 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): 0.3451860 0.0570189 0.0542906 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 2809.5411929238 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 : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ 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-32963.chk" B after Tr= -0.001548 0.000809 -0.000423 Rot= 1.000000 -0.000013 0.000003 0.000055 Ang= -0.01 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37044588. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 111. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 3092 3038. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 2522. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3210 1122. Error on total polarization charges = 0.00866 SCF Done: E(RM06L) = -1754.61364900 A.U. after 10 cycles NFock= 10 Conv=0.42D-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 0.000005242 -0.000004165 -0.000005735 2 9 -0.000002897 -0.000000684 -0.000002723 3 9 0.000000694 0.000009013 0.000002590 4 8 0.000006040 0.000029691 -0.000021732 5 1 -0.000004826 -0.000002323 0.000003036 6 7 0.000008103 0.000006013 0.000012275 7 7 0.000008768 -0.000005880 0.000006623 8 7 -0.000002404 0.000008364 0.000007377 9 7 -0.000001108 -0.000003038 0.000006445 10 7 -0.000013430 -0.000000020 -0.000005090 11 6 -0.000005858 -0.000010273 -0.000010030 12 6 -0.000002165 -0.000006922 -0.000005667 13 6 0.000016820 0.000000095 -0.000006389 14 6 -0.000001652 -0.000036237 0.000019178 15 6 -0.000008992 0.000022904 -0.000029331 16 6 -0.000003031 -0.000015447 0.000003513 17 6 0.000010531 0.000000376 0.000009602 18 6 0.000000747 0.000005868 -0.000003351 19 6 -0.000002999 -0.000012940 -0.000004979 20 6 0.000005023 -0.000010007 0.000005157 21 6 -0.000003611 0.000013775 0.000008605 22 6 -0.000001919 0.000003760 -0.000004985 23 6 -0.000008960 0.000001409 0.000021230 24 6 0.000003423 -0.000002760 -0.000013990 25 6 -0.000002068 -0.000003426 -0.000000225 26 6 -0.000003361 0.000005869 0.000008995 27 6 -0.000001473 -0.000003220 -0.000007880 28 6 -0.000013475 0.000005450 0.000003304 29 6 -0.000001726 -0.000004777 -0.000004646 30 6 -0.000001279 0.000009073 0.000003807 31 6 0.000019088 0.000006622 0.000003203 32 1 0.000002234 -0.000001301 0.000001703 33 1 0.000000934 -0.000002393 -0.000002134 34 1 0.000006286 -0.000000128 0.000005200 35 1 0.000006537 0.000000063 -0.000000563 36 1 -0.000000183 -0.000005672 -0.000002026 37 1 -0.000000561 0.000003439 0.000001398 38 1 -0.000001719 0.000001859 -0.000000806 39 1 -0.000003321 0.000002759 0.000000769 40 1 -0.000002105 0.000002497 -0.000001104 41 1 -0.000000234 -0.000000841 -0.000001419 42 1 -0.000005125 -0.000004432 -0.000000884 43 1 0.000000008 -0.000002015 0.000001681 ------------------------------------------------------------------- Cartesian Forces: Max 0.000036237 RMS 0.000008543 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000026629 RMS 0.000005201 Search for a local minimum. Step number 14 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 DE= -4.35D-08 DEPred=-4.85D-08 R= 8.96D-01 Trust test= 8.96D-01 RLast= 3.71D-03 DXMaxT set to 3.46D-01 ITU= 0 0 0 0 0 1 1 1 0 1 0 -1 1 0 Eigenvalues --- 0.00135 0.00578 0.00934 0.01017 0.01184 Eigenvalues --- 0.01225 0.01523 0.01580 0.01685 0.01786 Eigenvalues --- 0.01804 0.01827 0.02004 0.02041 0.02048 Eigenvalues --- 0.02105 0.02120 0.02127 0.02170 0.02172 Eigenvalues --- 0.02179 0.02187 0.02202 0.02206 0.02213 Eigenvalues --- 0.02231 0.02283 0.02306 0.02323 0.02371 Eigenvalues --- 0.02448 0.02477 0.02487 0.03424 0.04734 Eigenvalues --- 0.05095 0.05427 0.05543 0.06991 0.07300 Eigenvalues --- 0.08227 0.08466 0.09357 0.12685 0.13741 Eigenvalues --- 0.15755 0.15927 0.15979 0.15999 0.16002 Eigenvalues --- 0.16003 0.16007 0.16014 0.16062 0.16195 Eigenvalues --- 0.16506 0.17210 0.20445 0.22056 0.22710 Eigenvalues --- 0.22963 0.23191 0.23449 0.23564 0.23765 Eigenvalues --- 0.23986 0.24007 0.24684 0.24927 0.24977 Eigenvalues --- 0.25009 0.25061 0.25608 0.25724 0.26101 Eigenvalues --- 0.26543 0.28212 0.30696 0.33033 0.34078 Eigenvalues --- 0.34300 0.34661 0.34847 0.35043 0.35071 Eigenvalues --- 0.35140 0.35177 0.35285 0.35446 0.35603 Eigenvalues --- 0.35788 0.36151 0.37240 0.38141 0.38940 Eigenvalues --- 0.39733 0.40728 0.41441 0.41861 0.42293 Eigenvalues --- 0.43592 0.44226 0.44509 0.45199 0.45716 Eigenvalues --- 0.46182 0.46518 0.46662 0.46787 0.48909 Eigenvalues --- 0.49022 0.50239 0.50853 0.51165 0.53102 Eigenvalues --- 0.53789 0.53942 0.54479 0.54872 0.55962 Eigenvalues --- 0.59043 0.65666 1.22453 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 14 13 12 11 10 9 8 7 6 5 RFO step: Lambda=-4.36878008D-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: 1.19043 0.10956 -0.58530 0.28531 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00028455 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.37806 0.00001 -0.00002 0.00003 0.00001 3.37807 R2 3.19673 0.00002 0.00001 0.00004 0.00005 3.19678 R3 2.54995 0.00000 0.00001 0.00000 0.00002 2.54997 R4 2.59053 0.00001 -0.00004 -0.00001 -0.00005 2.59048 R5 1.82720 0.00001 0.00002 0.00000 0.00002 1.82722 R6 2.67820 -0.00003 -0.00005 -0.00005 -0.00009 2.67810 R7 2.57160 -0.00001 -0.00001 -0.00001 -0.00002 2.57159 R8 2.49802 -0.00001 0.00000 -0.00000 0.00000 2.49802 R9 2.57342 -0.00000 -0.00001 0.00000 -0.00001 2.57341 R10 2.50368 0.00000 0.00000 0.00001 0.00001 2.50368 R11 2.55246 0.00001 -0.00000 0.00001 0.00001 2.55247 R12 2.72624 -0.00000 0.00001 -0.00000 0.00001 2.72625 R13 2.53898 0.00000 -0.00000 0.00000 -0.00000 2.53898 R14 2.53946 -0.00000 0.00000 0.00001 0.00001 2.53947 R15 2.20864 -0.00000 -0.00000 -0.00000 -0.00000 2.20864 R16 2.04340 -0.00000 0.00001 -0.00000 0.00000 2.04341 R17 2.04135 -0.00000 0.00001 -0.00001 0.00000 2.04136 R18 2.92979 0.00001 0.00002 0.00002 0.00004 2.92984 R19 2.05688 -0.00001 0.00001 -0.00002 -0.00000 2.05687 R20 2.06547 0.00000 0.00001 -0.00000 0.00001 2.06549 R21 2.95057 0.00001 0.00006 0.00004 0.00011 2.95068 R22 2.79022 0.00002 -0.00003 0.00003 -0.00000 2.79022 R23 2.63825 -0.00001 0.00001 -0.00001 -0.00001 2.63824 R24 2.63524 -0.00001 -0.00002 -0.00001 -0.00004 2.63520 R25 2.62370 -0.00000 -0.00001 -0.00000 -0.00001 2.62369 R26 2.04694 -0.00000 0.00000 -0.00001 -0.00000 2.04694 R27 2.63942 0.00000 -0.00001 0.00001 -0.00000 2.63942 R28 2.60393 -0.00001 -0.00001 -0.00002 -0.00003 2.60391 R29 2.05751 -0.00000 0.00001 -0.00001 -0.00000 2.05750 R30 2.58568 -0.00000 0.00002 -0.00000 0.00002 2.58570 R31 2.60928 0.00001 -0.00000 0.00003 0.00003 2.60930 R32 2.05027 -0.00001 0.00001 -0.00001 -0.00001 2.05026 R33 2.64823 -0.00001 0.00000 -0.00002 -0.00002 2.64821 R34 2.04387 -0.00000 0.00001 -0.00001 0.00000 2.04387 R35 2.76934 0.00001 -0.00000 0.00001 0.00001 2.76935 R36 2.65085 0.00000 0.00000 0.00001 0.00001 2.65086 R37 2.65188 0.00000 -0.00001 0.00000 -0.00000 2.65188 R38 2.61652 -0.00000 -0.00000 -0.00001 -0.00001 2.61651 R39 2.05075 -0.00000 0.00001 -0.00001 0.00001 2.05075 R40 2.65206 0.00000 -0.00000 0.00001 0.00000 2.65206 R41 2.04926 0.00000 0.00001 -0.00000 0.00001 2.04927 R42 2.65306 -0.00000 -0.00001 0.00000 -0.00001 2.65305 R43 2.69246 -0.00000 0.00001 -0.00001 0.00000 2.69246 R44 2.61532 -0.00000 0.00001 -0.00000 0.00000 2.61532 R45 2.04970 0.00000 0.00001 -0.00000 0.00001 2.04970 R46 2.04931 -0.00000 0.00001 -0.00001 0.00000 2.04931 A1 1.54871 0.00000 -0.00000 0.00002 0.00002 1.54873 A2 1.89363 0.00000 0.00000 0.00001 0.00002 1.89364 A3 1.78253 0.00001 -0.00001 0.00002 0.00001 1.78253 A4 1.77472 0.00000 -0.00001 0.00002 0.00001 1.77473 A5 1.91565 -0.00000 0.00000 -0.00002 -0.00001 1.91564 A6 2.10441 0.00000 0.00001 0.00001 0.00002 2.10443 A7 2.25507 0.00000 -0.00002 0.00001 -0.00001 2.25506 A8 1.95355 0.00001 -0.00001 0.00003 0.00002 1.95357 A9 2.02205 -0.00000 0.00001 -0.00002 -0.00001 2.02204 A10 2.14678 0.00000 -0.00001 0.00001 0.00000 2.14678 A11 2.11432 0.00000 -0.00000 0.00001 0.00000 2.11432 A12 1.92969 -0.00000 0.00000 -0.00000 0.00000 1.92969 A13 2.21831 -0.00000 -0.00001 -0.00001 -0.00003 2.21829 A14 2.13518 0.00000 0.00001 0.00001 0.00002 2.13520 A15 1.94508 0.00000 0.00003 0.00001 0.00004 1.94512 A16 1.88130 0.00000 -0.00001 -0.00000 -0.00001 1.88130 A17 1.91198 -0.00000 -0.00003 0.00002 -0.00001 1.91197 A18 1.92735 -0.00000 -0.00001 -0.00003 -0.00003 1.92732 A19 1.88587 -0.00000 0.00001 -0.00001 0.00000 1.88587 A20 1.91226 0.00000 0.00000 0.00001 0.00001 1.91227 A21 1.81946 -0.00000 0.00003 -0.00002 0.00001 1.81947 A22 1.94155 -0.00001 0.00002 -0.00012 -0.00009 1.94146 A23 1.95808 0.00001 -0.00001 0.00014 0.00013 1.95820 A24 1.89879 0.00000 -0.00004 -0.00003 -0.00007 1.89872 A25 1.93456 -0.00000 -0.00003 0.00001 -0.00002 1.93454 A26 1.90935 0.00000 0.00003 0.00001 0.00004 1.90939 A27 2.09031 -0.00003 -0.00003 -0.00008 -0.00011 2.09020 A28 2.11905 0.00001 0.00000 0.00003 0.00003 2.11908 A29 2.06736 0.00001 0.00003 0.00005 0.00008 2.06744 A30 2.07939 -0.00001 -0.00001 -0.00002 -0.00003 2.07936 A31 2.12443 -0.00000 0.00001 -0.00004 -0.00003 2.12440 A32 2.07785 0.00001 0.00000 0.00005 0.00006 2.07791 A33 2.06760 0.00000 0.00000 0.00001 0.00001 2.06761 A34 2.08716 -0.00000 -0.00001 -0.00001 -0.00002 2.08714 A35 2.12769 0.00000 0.00001 -0.00000 0.00001 2.12770 A36 2.05721 -0.00000 -0.00001 -0.00002 -0.00003 2.05718 A37 2.07334 0.00000 0.00003 0.00002 0.00005 2.07338 A38 2.15184 -0.00000 -0.00001 -0.00001 -0.00002 2.15182 A39 2.11197 0.00001 0.00003 0.00005 0.00007 2.11204 A40 2.05872 0.00001 0.00003 0.00005 0.00008 2.05881 A41 2.10203 -0.00000 0.00001 0.00001 0.00002 2.10205 A42 2.12068 -0.00001 -0.00004 -0.00006 -0.00010 2.12059 A43 2.23347 0.00001 -0.00005 0.00010 0.00005 2.23353 A44 2.04310 -0.00001 0.00003 -0.00005 -0.00003 2.04308 A45 2.00639 -0.00001 0.00002 -0.00005 -0.00003 2.00636 A46 1.96673 -0.00001 0.00001 -0.00004 -0.00003 1.96671 A47 2.18564 0.00001 -0.00003 0.00007 0.00003 2.18567 A48 2.12939 -0.00001 0.00002 -0.00004 -0.00001 2.12938 A49 1.95181 -0.00001 -0.00000 -0.00002 -0.00002 1.95178 A50 2.09869 0.00000 -0.00000 0.00002 0.00002 2.09870 A51 2.23264 0.00000 0.00000 0.00000 0.00001 2.23265 A52 2.00379 0.00000 0.00000 0.00001 0.00001 2.00380 A53 2.09741 -0.00000 -0.00001 -0.00001 -0.00001 2.09740 A54 2.18197 -0.00000 0.00000 -0.00001 -0.00000 2.18197 A55 2.12040 0.00000 -0.00000 0.00001 0.00001 2.12041 A56 2.08585 -0.00000 0.00000 -0.00000 0.00000 2.08585 A57 2.07693 -0.00000 -0.00000 -0.00001 -0.00001 2.07692 A58 2.10756 0.00000 0.00000 0.00001 0.00001 2.10757 A59 2.10297 -0.00000 -0.00001 -0.00001 -0.00002 2.10296 A60 2.07264 0.00000 0.00001 0.00000 0.00001 2.07264 A61 2.09081 0.00000 0.00000 -0.00000 0.00000 2.09081 A62 2.10124 0.00000 0.00000 0.00001 0.00001 2.10124 A63 2.09114 -0.00000 -0.00000 -0.00000 -0.00001 2.09113 A64 2.09263 -0.00000 -0.00000 -0.00001 -0.00001 2.09262 A65 2.09413 0.00000 0.00000 0.00000 0.00000 2.09413 A66 2.09643 0.00000 0.00000 0.00000 0.00001 2.09644 A67 2.09095 0.00000 0.00000 0.00001 0.00001 2.09096 A68 2.09038 -0.00000 -0.00000 -0.00000 -0.00001 2.09038 A69 2.10186 -0.00000 -0.00000 -0.00001 -0.00001 2.10185 A70 2.10750 -0.00000 -0.00000 -0.00000 -0.00000 2.10750 A71 2.07547 -0.00000 0.00000 -0.00001 -0.00000 2.07547 A72 2.10022 0.00000 -0.00000 0.00001 0.00000 2.10022 A73 3.14115 -0.00000 0.00000 -0.00001 -0.00001 3.14114 A74 3.14203 -0.00002 -0.00029 -0.00014 -0.00043 3.14161 D1 -0.01440 0.00000 -0.00004 0.00007 0.00002 -0.01438 D2 3.07052 -0.00000 0.00000 -0.00005 -0.00005 3.07047 D3 0.00517 -0.00000 0.00004 -0.00006 -0.00002 0.00516 D4 3.13703 0.00000 0.00002 0.00001 0.00003 3.13707 D5 -2.98019 -0.00000 -0.00035 -0.00005 -0.00041 -2.98060 D6 -0.93668 -0.00000 -0.00037 -0.00015 -0.00053 -0.93721 D7 1.20858 -0.00000 -0.00033 -0.00013 -0.00046 1.20813 D8 0.00346 0.00000 -0.00010 0.00023 0.00013 0.00359 D9 3.13495 0.00000 -0.00000 0.00000 0.00000 3.13495 D10 -0.01216 -0.00000 0.00006 -0.00015 -0.00009 -0.01226 D11 3.13329 -0.00000 0.00002 -0.00006 -0.00004 3.13325 D12 -0.01360 0.00000 -0.00006 0.00010 0.00004 -0.01355 D13 -3.03120 0.00000 -0.00003 0.00007 0.00005 -3.03115 D14 0.00629 -0.00000 0.00010 -0.00021 -0.00011 0.00617 D15 -3.12540 0.00000 0.00000 0.00001 0.00002 -3.12539 D16 0.01714 0.00000 0.00000 0.00003 0.00003 0.01718 D17 -3.12809 -0.00000 0.00004 -0.00006 -0.00002 -3.12811 D18 3.02088 0.00000 -0.00003 0.00007 0.00004 3.02092 D19 -0.12435 0.00000 0.00001 -0.00002 -0.00002 -0.12437 D20 1.72289 0.00000 -0.00001 0.00006 0.00005 1.72294 D21 -0.39463 0.00000 -0.00001 0.00009 0.00007 -0.39456 D22 -2.47422 0.00000 -0.00000 0.00007 0.00007 -2.47416 D23 -1.26792 0.00000 0.00003 0.00002 0.00005 -1.26787 D24 2.89774 0.00000 0.00002 0.00005 0.00007 2.89782 D25 0.81815 -0.00000 0.00004 0.00003 0.00007 0.81822 D26 0.01983 -0.00000 0.00003 -0.00006 -0.00003 0.01980 D27 -3.06718 0.00000 -0.00001 0.00005 0.00004 -3.06713 D28 -0.01619 0.00000 0.00000 0.00001 0.00001 -0.01618 D29 3.13171 0.00000 0.00001 0.00001 0.00002 3.13173 D30 1.18822 -0.00001 -0.00002 -0.00011 -0.00013 1.18809 D31 -0.88468 0.00000 -0.00005 0.00005 0.00001 -0.88467 D32 -2.98478 0.00000 -0.00003 0.00005 0.00002 -2.98477 D33 -3.00448 -0.00001 -0.00002 -0.00012 -0.00014 -3.00461 D34 1.20581 0.00001 -0.00004 0.00004 0.00000 1.20581 D35 -0.89430 0.00000 -0.00002 0.00004 0.00001 -0.89429 D36 -0.91326 -0.00001 -0.00001 -0.00013 -0.00014 -0.91340 D37 -2.98616 0.00001 -0.00003 0.00003 -0.00000 -2.98616 D38 1.19692 0.00000 -0.00002 0.00003 0.00001 1.19692 D39 -0.08659 0.00001 -0.00001 0.00012 0.00011 -0.08648 D40 -3.10431 0.00000 -0.00001 0.00007 0.00006 -3.10425 D41 1.90797 -0.00000 0.00002 0.00001 0.00003 1.90800 D42 -1.10975 -0.00000 0.00002 -0.00004 -0.00002 -1.10977 D43 -2.25959 -0.00000 -0.00003 0.00002 -0.00001 -2.25961 D44 1.00587 -0.00000 -0.00003 -0.00003 -0.00006 1.00581 D45 0.20892 0.00001 -0.00005 0.00033 0.00028 0.20919 D46 -2.95641 0.00000 -0.00001 0.00025 0.00024 -2.95617 D47 -1.81712 0.00000 -0.00007 0.00026 0.00020 -1.81693 D48 1.30073 0.00000 -0.00002 0.00019 0.00016 1.30090 D49 2.37225 -0.00000 -0.00001 0.00028 0.00027 2.37252 D50 -0.79308 -0.00000 0.00003 0.00020 0.00024 -0.79284 D51 -3.03904 -0.00000 0.00003 0.00003 0.00005 -3.03899 D52 0.04274 -0.00000 0.00001 -0.00000 0.00001 0.04275 D53 -0.01767 0.00000 0.00003 0.00007 0.00010 -0.01757 D54 3.06411 0.00000 0.00001 0.00005 0.00006 3.06417 D55 -0.00947 -0.00000 -0.00005 -0.00011 -0.00016 -0.00963 D56 3.06896 -0.00000 -0.00004 -0.00005 -0.00009 3.06886 D57 -3.02877 -0.00000 -0.00004 -0.00015 -0.00020 -3.02897 D58 0.04965 -0.00000 -0.00004 -0.00009 -0.00013 0.04953 D59 -3.13854 0.00000 0.00001 0.00002 0.00003 -3.13851 D60 -0.03836 -0.00000 0.00001 0.00000 0.00001 -0.03835 D61 0.06124 0.00000 0.00003 0.00005 0.00007 0.06132 D62 -3.12176 0.00000 0.00002 0.00003 0.00005 -3.12170 D63 -3.12116 -0.00000 -0.00004 -0.00008 -0.00012 -3.12128 D64 0.06199 -0.00000 -0.00006 -0.00007 -0.00013 0.06186 D65 0.06230 -0.00000 -0.00003 -0.00007 -0.00010 0.06220 D66 -3.03774 -0.00000 -0.00005 -0.00005 -0.00011 -3.03785 D67 -0.03006 0.00000 0.00002 0.00006 0.00008 -0.02998 D68 3.06797 0.00000 0.00004 0.00004 0.00009 3.06805 D69 3.05137 0.00000 0.00002 0.00009 0.00011 3.05148 D70 -0.02550 0.00000 0.00002 0.00002 0.00004 -0.02546 D71 0.03527 0.00000 -0.00000 0.00012 0.00011 0.03539 D72 3.11520 0.00000 0.00005 -0.00001 0.00003 3.11524 D73 -3.08300 0.00000 -0.00005 0.00019 0.00014 -3.08286 D74 -0.00308 0.00000 0.00000 0.00006 0.00007 -0.00301 D75 0.00497 0.00000 -0.00003 0.00004 0.00001 0.00498 D76 3.13990 0.00000 -0.00004 0.00004 0.00000 3.13990 D77 -3.12596 -0.00000 -0.00002 -0.00003 -0.00005 -3.12601 D78 0.00897 -0.00000 -0.00002 -0.00003 -0.00005 0.00892 D79 -3.09021 -0.00000 0.00010 -0.00000 0.00010 -3.09011 D80 0.04874 -0.00000 0.00010 -0.00001 0.00009 0.04882 D81 0.05838 -0.00000 0.00010 -0.00000 0.00010 0.05848 D82 -3.08586 -0.00000 0.00010 -0.00001 0.00009 -3.08577 D83 3.14062 0.00000 0.00000 -0.00001 -0.00001 3.14061 D84 0.00436 -0.00000 0.00000 -0.00001 -0.00000 0.00436 D85 0.00166 0.00000 -0.00000 0.00001 0.00001 0.00167 D86 -3.13460 0.00000 0.00000 0.00001 0.00001 -3.13459 D87 -3.14069 -0.00000 -0.00000 0.00000 0.00000 -3.14069 D88 0.00114 -0.00000 -0.00000 0.00001 0.00000 0.00114 D89 -0.00168 -0.00000 0.00000 -0.00001 -0.00001 -0.00169 D90 3.14015 -0.00000 -0.00000 -0.00001 -0.00001 3.14014 D91 -0.00067 -0.00000 -0.00001 -0.00000 -0.00001 -0.00068 D92 -3.14029 0.00000 0.00000 0.00000 0.00000 -3.14029 D93 3.13568 -0.00000 -0.00001 -0.00000 -0.00001 3.13567 D94 -0.00394 0.00000 0.00000 -0.00000 0.00000 -0.00394 D95 -0.00033 0.00000 0.00001 -0.00000 0.00001 -0.00032 D96 -3.14059 0.00000 0.00002 0.00001 0.00003 -3.14057 D97 3.13930 0.00000 0.00000 -0.00000 -0.00000 3.13930 D98 -0.00096 0.00000 0.00001 0.00001 0.00002 -0.00095 D99 0.00031 -0.00000 -0.00001 -0.00000 -0.00001 0.00030 D100 -3.14124 -0.00000 -0.00001 0.00000 -0.00001 -3.14125 D101 3.14057 -0.00000 -0.00002 -0.00001 -0.00003 3.14055 D102 -0.00098 -0.00000 -0.00002 -0.00001 -0.00002 -0.00100 D103 0.00071 0.00000 0.00000 0.00001 0.00001 0.00072 D104 -3.14113 0.00000 0.00001 0.00001 0.00001 -3.14112 D105 -3.14093 -0.00000 0.00000 0.00000 0.00000 -3.14092 D106 0.00043 -0.00000 0.00000 0.00000 0.00001 0.00043 Item Value Threshold Converged? Maximum Force 0.000027 0.000002 NO RMS Force 0.000005 0.000001 NO Maximum Displacement 0.001139 0.000006 NO RMS Displacement 0.000285 0.000004 NO Predicted change in Energy=-2.156029D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.182215 5.355358 7.776839 2 9 0 0.038650 7.365657 1.075868 3 9 0 2.834143 10.168565 4.825073 4 8 0 2.572664 5.935232 5.053721 5 1 0 1.622495 5.756012 5.051514 6 7 0 4.939689 6.172495 1.643843 7 7 0 4.794041 8.217164 2.632668 8 7 0 4.642451 7.222579 3.550430 9 7 0 1.777146 7.735665 8.788373 10 7 0 0.072638 9.102086 16.076854 11 6 0 4.972384 7.526902 1.515943 12 6 0 4.720073 6.020930 2.938528 13 6 0 4.284343 7.530303 4.913646 14 6 0 2.765910 7.335252 5.158734 15 6 0 1.975300 8.100037 4.050536 16 6 0 1.293008 7.382905 3.066010 17 6 0 0.697686 8.072011 2.017979 18 6 0 0.722455 9.466489 1.942806 19 6 0 1.426232 10.151227 2.909511 20 6 0 2.050415 9.487291 3.930205 21 6 0 2.377001 7.854086 6.485263 22 6 0 2.092315 7.134547 7.628847 23 6 0 1.809555 5.510675 9.419618 24 6 0 1.629113 6.850503 9.788598 25 6 0 1.295944 7.313431 11.138531 26 6 0 1.194969 6.420166 12.215404 27 6 0 0.880370 6.874374 13.484984 28 6 0 0.660078 8.243431 13.701116 29 6 0 0.759880 9.145899 12.630311 30 6 0 1.074964 8.680508 11.365595 31 6 0 0.337340 8.715410 15.006144 32 1 0 5.141892 8.025365 0.571451 33 1 0 4.614330 5.090420 3.476940 34 1 0 1.262175 6.300155 3.068489 35 1 0 0.157316 9.959276 1.153357 36 1 0 2.323170 8.931895 6.597298 37 1 0 1.727873 4.632155 10.045175 38 1 0 1.367378 5.358856 12.068492 39 1 0 0.805020 6.178777 14.313505 40 1 0 0.589520 10.203605 12.799766 41 1 0 1.154712 9.370040 10.532400 42 1 0 4.571044 8.562176 5.107975 43 1 0 4.825106 6.866088 5.592660 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.317047 0.000000 3 F 5.683739 5.452304 0.000000 4 O 2.811419 4.928555 4.247559 0.000000 5 H 2.810908 4.572230 4.581483 0.966925 0.000000 6 N 6.773848 5.076063 5.524683 4.157688 4.773831 7 N 6.440036 5.075671 3.529279 4.000404 4.686874 8 N 5.234674 5.228662 3.684226 2.863768 3.677527 9 N 2.617850 7.914671 4.769066 4.221615 4.231673 10 N 9.347649 15.101190 11.634684 11.738337 11.625678 11 C 7.190234 4.955946 4.743500 4.561573 5.182477 12 C 5.503904 5.214741 4.931395 3.015419 3.758974 13 C 4.164997 5.725519 3.011868 2.343869 3.201961 14 C 3.333939 4.910058 2.853708 1.417190 1.952663 15 C 4.632647 3.624717 2.369879 2.459595 2.573108 16 C 5.205146 2.352526 3.637210 2.772052 2.587966 17 C 6.538233 1.349385 4.103628 4.158978 3.927016 18 C 7.284794 2.373324 3.641373 5.056761 4.923593 19 C 6.874791 3.612067 2.377372 4.866884 4.893323 20 C 5.646843 4.086046 1.370822 3.761935 3.919553 21 C 2.819530 5.913375 2.884791 2.401999 2.650817 22 C 1.787596 6.871134 4.197227 2.881035 2.960360 23 C 1.691662 8.728988 6.622353 4.452375 4.378985 24 C 2.566818 8.871675 6.090830 4.913966 4.861884 25 C 3.990050 10.141041 7.097717 6.368231 6.291579 26 C 4.670046 11.239230 8.447152 7.309098 7.207302 27 C 6.048565 12.447330 9.469054 8.650552 8.539608 28 C 6.764239 12.670973 9.338996 9.152225 9.051470 29 C 6.320398 11.713010 8.140648 8.426107 8.347071 30 C 5.016153 10.425031 6.934512 7.044104 6.979977 31 C 8.182687 13.998702 10.583000 10.572455 10.464431 32 H 8.234455 5.170371 5.292666 5.573180 6.132462 33 H 4.947172 5.646122 5.547439 2.714470 3.445776 34 H 4.889547 2.569601 4.530041 2.406594 2.087657 35 H 8.316657 2.597488 4.548704 6.102432 5.916908 36 H 3.768660 6.177243 2.220637 3.380069 3.600920 37 H 2.423798 9.527538 7.689286 5.227456 5.119649 38 H 4.368324 11.253024 8.817698 7.140863 7.032837 39 H 6.730727 13.312815 10.491238 9.430137 9.307603 40 H 7.160445 12.075065 8.284641 9.063833 8.993526 41 H 4.976600 9.730834 6.002641 6.620001 6.581802 42 H 4.807600 6.183215 2.382718 3.301106 4.070833 43 H 3.746707 6.600086 3.931854 2.496086 3.432466 6 7 8 9 10 6 N 0.000000 7 N 2.275886 0.000000 8 N 2.196839 1.361788 0.000000 9 N 7.968029 6.872133 5.992435 0.000000 10 N 15.510722 14.276585 13.465773 7.608838 0.000000 11 C 1.360826 1.324893 2.083412 7.946154 15.443732 12 C 1.321898 2.218663 1.350707 6.769182 14.272624 13 C 3.600658 2.436069 1.442670 4.619710 12.034375 14 C 4.293225 3.357394 2.474014 3.783155 11.383355 15 C 4.277288 3.157430 2.851970 4.755958 12.217061 16 C 4.097065 3.625052 3.388087 5.753631 13.180552 17 C 4.662910 4.144759 4.316377 6.864153 14.110412 18 C 5.359555 4.314456 4.794366 7.139321 14.153670 19 C 5.456795 3.893505 4.396797 6.365462 13.278247 20 C 4.956130 3.290032 3.462918 5.171525 12.312639 21 C 5.730137 4.562499 3.760892 2.382890 9.943149 22 C 6.697265 5.782143 4.810865 1.343568 8.906129 23 C 8.408235 7.892714 6.738196 2.313028 7.761051 24 C 8.817973 7.943039 6.937823 1.343828 6.858164 25 C 10.233656 9.241381 8.293771 2.435791 5.392847 26 C 11.217940 10.392851 9.360063 3.716720 4.833541 27 C 12.537278 11.614331 10.628729 4.858414 3.511826 28 C 12.960775 11.815282 10.951615 5.063666 2.593551 29 C 12.124950 10.820808 10.060704 4.217117 3.514667 30 C 10.758192 9.503170 8.713744 2.833348 4.835116 31 C 14.359636 13.161055 12.328663 6.457060 1.168762 32 H 2.150358 2.099143 3.125416 8.883876 16.348523 33 H 2.153367 3.243704 2.133610 6.577101 13.981355 34 H 3.945887 4.042146 3.536863 5.919709 13.359768 35 H 6.119753 5.169384 5.775110 8.115526 14.948335 36 H 6.244772 4.725922 4.193356 2.555370 9.744529 37 H 9.125283 8.786293 7.575406 3.348694 7.687733 38 H 11.049738 10.437754 9.314341 4.071401 5.635165 39 H 13.327260 12.510366 11.474284 5.822028 3.491636 40 H 12.634415 11.180064 10.529149 4.857207 3.495686 41 H 10.176285 8.773802 8.094678 2.469865 5.655410 42 H 4.224534 2.509165 2.055618 4.694073 11.867749 43 H 4.010905 3.253909 2.081142 4.500978 11.726209 11 12 13 14 15 11 C 0.000000 12 C 2.086950 0.000000 13 C 3.466670 2.523720 0.000000 14 C 4.263236 3.236589 1.550404 0.000000 15 C 3.966756 3.618429 2.530067 1.561431 0.000000 16 C 3.995154 3.689987 3.519030 2.559532 1.396099 17 C 4.338459 4.608030 4.641384 3.832063 2.400910 18 C 4.691066 5.370687 5.026107 4.365784 2.807015 19 C 4.626479 5.282953 4.365158 3.844927 2.410559 20 C 4.267281 4.486218 3.128481 2.579242 1.394487 21 C 5.615799 4.629230 2.492542 1.476522 2.479870 22 C 6.768776 5.490386 3.511968 2.568164 3.708123 23 C 8.748527 7.122921 5.523337 4.732740 5.963163 24 C 8.948284 7.560799 5.592631 4.791965 5.882732 25 C 10.303202 8.979714 6.908455 6.157861 7.163795 26 C 11.400535 9.932078 8.005767 7.287100 8.372333 27 C 12.666030 11.256084 9.245816 8.549509 9.576531 28 C 12.945572 11.715647 9.532234 8.844864 9.740846 29 C 11.995646 10.926080 8.635908 7.945254 8.728323 30 C 10.655343 9.559060 7.297310 6.572225 7.393081 31 C 14.313690 13.118534 10.901460 10.235931 11.094456 32 H 1.081325 3.130295 4.453666 5.211978 4.704988 33 H 3.148040 1.080239 2.850622 3.359220 4.043672 34 H 4.204873 3.471587 3.748516 2.775206 2.170839 35 H 5.406735 6.286188 6.088681 5.452826 3.893003 36 H 5.900213 5.254090 2.940296 2.194255 2.701666 37 H 9.573621 7.834947 6.423970 5.679926 6.929872 38 H 11.360140 9.748597 8.025938 7.321665 8.495367 39 H 13.526343 12.030904 10.113835 9.433576 10.506633 40 H 12.397535 11.480429 9.109837 8.446863 9.104637 41 H 9.963346 9.033007 6.689514 5.967629 6.655887 42 H 3.759728 3.344643 1.088449 2.183215 2.840711 43 H 4.132552 2.787425 1.093008 2.156083 3.467300 16 17 18 19 20 16 C 0.000000 17 C 1.388396 0.000000 18 C 2.434838 1.396722 0.000000 19 C 2.775941 2.376709 1.377928 0.000000 20 C 2.397694 2.736695 2.390327 1.368296 0.000000 21 C 3.617782 4.777470 5.096203 4.355092 3.049974 22 C 4.638971 5.857104 6.296469 5.640581 4.383732 23 C 6.643824 7.910813 8.528362 8.003947 6.782710 24 C 6.752007 7.920994 8.319967 7.632679 6.438239 25 C 8.072820 9.171577 9.461813 8.705564 7.566694 26 C 9.200429 10.342309 10.725186 10.028657 8.876011 27 C 10.439535 11.530825 11.830717 11.084962 9.974475 28 C 10.688620 11.684455 11.821913 10.985692 9.947409 29 C 9.740032 10.666710 10.692378 9.795339 8.801925 30 C 8.403239 9.374995 9.462081 8.590214 7.542376 31 C 12.052206 13.009083 13.090578 12.230119 11.234183 32 H 4.631359 4.673926 4.846532 4.877699 4.793296 33 H 4.056542 5.134058 6.053943 6.008137 5.109949 34 H 1.083192 2.135812 3.403547 3.857843 3.394365 35 H 3.403781 2.145073 1.088785 2.175102 3.393741 36 H 3.991316 4.934751 4.950997 3.986358 2.737928 37 H 7.514285 8.793735 9.488415 9.026010 7.814681 38 H 9.227512 10.431802 10.946144 10.337177 9.151078 39 H 11.322288 12.440893 12.800393 12.092037 10.968601 40 H 10.158604 10.991011 10.882765 9.925723 9.017562 41 H 7.727535 8.624912 8.601004 7.667621 6.663708 42 H 4.038047 4.979080 5.064357 4.153092 2.931988 43 H 4.373417 5.591796 6.075792 5.435419 4.163336 21 22 23 24 25 21 C 0.000000 22 C 1.380784 0.000000 23 C 3.797895 2.433881 0.000000 24 C 3.532497 2.227052 1.401373 0.000000 25 C 4.807691 3.603344 2.543303 1.465477 0.000000 26 C 6.023939 4.727799 3.003550 2.502611 1.402774 27 C 7.224669 5.985888 4.387513 3.771533 2.423080 28 C 7.427513 6.336670 5.207733 4.264631 2.799298 29 C 6.484248 5.552978 4.962381 3.754963 2.422955 30 C 5.118194 4.169926 3.791345 2.478491 1.403314 31 C 8.803835 7.746198 6.606590 5.689407 4.224086 32 H 6.530477 7.739529 9.783568 9.933565 11.267713 33 H 4.657628 5.270422 6.584740 7.200447 8.640222 34 H 3.915595 4.709799 6.423375 6.752584 8.133477 35 H 6.147199 7.324976 9.531580 9.295054 10.392337 36 H 1.084953 2.085148 4.464755 3.872764 4.929241 37 H 4.845119 3.497632 1.081568 2.235319 2.927666 38 H 6.198222 4.836224 2.689815 2.737048 2.165708 39 H 8.158379 6.874248 5.040395 4.648132 3.407185 40 H 6.970529 6.198057 5.910794 4.625060 3.407615 41 H 4.491260 3.782479 4.069619 2.669525 2.148716 42 H 2.685542 3.812744 5.960516 5.787315 6.975188 43 H 2.786771 3.418519 5.057301 5.274515 6.588762 26 27 28 29 30 26 C 0.000000 27 C 1.384598 0.000000 28 C 2.412000 1.403410 0.000000 29 C 2.791249 2.429981 1.403935 0.000000 30 C 2.417792 2.791379 2.412017 1.383970 0.000000 31 C 3.713745 2.449127 1.424788 2.451213 3.714688 32 H 12.399053 13.647150 13.875242 12.879198 11.553470 33 H 9.477395 10.829862 11.406637 10.727903 9.361983 34 H 9.147949 10.439295 10.825508 9.988944 8.633835 35 H 11.660656 12.732182 12.674508 11.521508 10.332818 36 H 6.256575 7.331799 7.328307 6.235937 4.935369 37 H 2.861969 4.192624 5.248562 5.290919 4.308011 38 H 1.085213 2.130827 3.389175 3.876388 3.407776 39 H 2.147640 1.084426 2.158431 3.411597 3.875784 40 H 3.875881 3.411436 2.158632 1.084656 2.147633 41 H 3.396451 3.875741 3.399217 2.146477 1.084449 42 H 8.154854 9.308278 9.446657 8.452884 7.168988 43 H 7.565546 8.823253 9.219089 8.441098 7.119162 31 32 33 34 35 31 C 0.000000 32 H 15.228928 0.000000 33 H 12.820131 4.163423 0.000000 34 H 12.214598 4.925825 3.587093 0.000000 35 H 13.909684 5.378162 6.997840 4.275232 0.000000 36 H 8.642863 6.714002 5.453712 4.528164 5.948355 37 H 6.574022 10.626422 7.189114 7.188411 10.483763 38 H 4.577907 12.391093 9.188554 9.049705 11.906648 39 H 2.670765 14.527987 11.538046 11.254959 13.707705 40 H 2.673280 13.228776 11.369206 10.506528 11.656986 41 H 4.594674 10.813244 8.947827 8.071289 9.450314 42 H 10.766684 4.603703 3.836044 4.497206 6.088669 43 H 10.591210 5.163024 2.770143 4.402976 7.145872 36 37 38 39 40 36 H 0.000000 37 H 5.543464 0.000000 38 H 6.604097 2.179877 0.000000 39 H 8.332124 4.632746 2.455321 0.000000 40 H 6.564556 6.318597 4.960989 4.305472 0.000000 41 H 4.128230 4.797234 4.300511 4.960162 2.480972 42 H 2.721712 6.921317 8.305030 10.227674 8.815354 43 H 3.396548 5.865850 7.494266 9.627389 9.001199 41 42 43 41 H 0.000000 42 H 6.461296 0.000000 43 H 6.643989 1.782184 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): 0.3451827 0.0570181 0.0542890 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 2809.5206945101 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 : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ 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-32963.chk" B after Tr= -0.000016 0.000059 -0.000050 Rot= 1.000000 -0.000002 0.000001 0.000002 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37044588. Iteration 1 A*A^-1 deviation from unit magnitude is 4.66D-15 for 241. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 1758 1262. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 241. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 2587 1221. Error on total polarization charges = 0.00866 SCF Done: E(RM06L) = -1754.61364902 A.U. after 9 cycles NFock= 9 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 0.000000872 -0.000004972 -0.000011063 2 9 0.000002790 0.000001446 0.000000592 3 9 0.000011260 0.000008022 0.000007630 4 8 -0.000002271 0.000000807 0.000006927 5 1 0.000006927 -0.000000082 0.000004622 6 7 -0.000008691 0.000000480 0.000010923 7 7 -0.000002967 0.000001778 0.000001979 8 7 -0.000006110 0.000000748 0.000005502 9 7 -0.000002232 0.000000397 0.000004996 10 7 0.000000909 0.000003478 0.000001317 11 6 0.000011804 -0.000004107 -0.000001297 12 6 0.000007067 -0.000010809 -0.000005437 13 6 0.000012680 -0.000000682 -0.000004509 14 6 0.000001951 -0.000009514 -0.000003650 15 6 -0.000001068 0.000003842 -0.000001936 16 6 0.000000349 -0.000005074 -0.000003041 17 6 -0.000000874 -0.000004322 -0.000000024 18 6 0.000000559 0.000005498 -0.000002618 19 6 0.000006611 -0.000005911 0.000002743 20 6 -0.000014192 -0.000005647 -0.000015102 21 6 -0.000004408 0.000004204 0.000010306 22 6 0.000000011 0.000002792 -0.000001775 23 6 -0.000002387 0.000001185 0.000008874 24 6 0.000002172 0.000002012 -0.000012588 25 6 -0.000001294 -0.000003379 0.000001957 26 6 -0.000003416 0.000001182 0.000001642 27 6 -0.000000758 -0.000003296 -0.000001457 28 6 -0.000000146 0.000006199 0.000006153 29 6 -0.000000640 0.000001874 -0.000004702 30 6 -0.000002635 0.000008909 0.000002398 31 6 -0.000009518 0.000000107 -0.000008084 32 1 0.000001595 -0.000001537 0.000003714 33 1 0.000001129 -0.000000158 -0.000000326 34 1 0.000004187 0.000002729 0.000001280 35 1 0.000004444 -0.000003115 -0.000000373 36 1 -0.000000865 -0.000003917 -0.000001880 37 1 -0.000001241 0.000003126 -0.000000707 38 1 -0.000002498 0.000003464 0.000000408 39 1 -0.000002523 0.000003755 -0.000001701 40 1 -0.000001102 0.000000364 -0.000001524 41 1 -0.000000869 -0.000001179 -0.000000207 42 1 -0.000002391 -0.000001828 -0.000000058 43 1 -0.000002218 0.000001132 0.000000093 ------------------------------------------------------------------- Cartesian Forces: Max 0.000015102 RMS 0.000004927 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000022312 RMS 0.000003497 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= -1.71D-08 DEPred=-2.16D-08 R= 7.95D-01 Trust test= 7.95D-01 RLast= 1.31D-03 DXMaxT set to 3.46D-01 ITU= 0 0 0 0 0 0 1 1 1 0 1 0 -1 1 0 Eigenvalues --- 0.00165 0.00574 0.00827 0.00997 0.01182 Eigenvalues --- 0.01225 0.01525 0.01580 0.01688 0.01788 Eigenvalues --- 0.01804 0.01828 0.02004 0.02041 0.02048 Eigenvalues --- 0.02084 0.02120 0.02127 0.02162 0.02170 Eigenvalues --- 0.02172 0.02183 0.02202 0.02206 0.02213 Eigenvalues --- 0.02235 0.02284 0.02307 0.02342 0.02400 Eigenvalues --- 0.02454 0.02477 0.02493 0.03523 0.05026 Eigenvalues --- 0.05246 0.05520 0.05935 0.07053 0.07350 Eigenvalues --- 0.08277 0.08467 0.09345 0.12685 0.13607 Eigenvalues --- 0.15817 0.15846 0.15984 0.15999 0.16003 Eigenvalues --- 0.16003 0.16008 0.16024 0.16097 0.16191 Eigenvalues --- 0.16438 0.17679 0.20470 0.22048 0.22634 Eigenvalues --- 0.22840 0.22979 0.23566 0.23637 0.23949 Eigenvalues --- 0.24033 0.24061 0.24850 0.24940 0.24960 Eigenvalues --- 0.25006 0.25115 0.25623 0.25841 0.26104 Eigenvalues --- 0.26542 0.28688 0.32168 0.33130 0.34127 Eigenvalues --- 0.34279 0.34676 0.34850 0.35022 0.35063 Eigenvalues --- 0.35141 0.35180 0.35273 0.35452 0.35609 Eigenvalues --- 0.35821 0.36165 0.37514 0.38120 0.39421 Eigenvalues --- 0.40200 0.40951 0.41448 0.41915 0.42295 Eigenvalues --- 0.43510 0.44446 0.44596 0.45208 0.45770 Eigenvalues --- 0.46324 0.46624 0.46675 0.47369 0.48935 Eigenvalues --- 0.49042 0.50790 0.51161 0.51442 0.53065 Eigenvalues --- 0.53459 0.54127 0.54801 0.55913 0.56209 Eigenvalues --- 0.58988 0.65523 1.22505 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 15 14 13 12 11 10 9 8 7 6 RFO step: Lambda=-7.13224353D-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: 1.24440 -0.39537 0.15097 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00021027 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 3.37807 0.00000 0.00001 0.00000 0.00001 3.37808 R2 3.19678 0.00000 0.00001 0.00001 0.00002 3.19680 R3 2.54997 -0.00000 -0.00000 -0.00000 -0.00000 2.54997 R4 2.59048 0.00002 0.00001 0.00001 0.00002 2.59050 R5 1.82722 -0.00001 -0.00000 -0.00000 -0.00001 1.82722 R6 2.67810 -0.00000 -0.00001 -0.00001 -0.00002 2.67808 R7 2.57159 0.00000 -0.00000 0.00000 -0.00000 2.57159 R8 2.49802 -0.00001 -0.00000 -0.00001 -0.00001 2.49801 R9 2.57341 -0.00000 0.00000 -0.00000 -0.00000 2.57340 R10 2.50368 -0.00000 0.00000 -0.00000 0.00000 2.50368 R11 2.55247 0.00001 0.00000 0.00001 0.00001 2.55248 R12 2.72625 -0.00001 -0.00000 -0.00002 -0.00002 2.72623 R13 2.53898 -0.00000 -0.00000 -0.00000 -0.00000 2.53897 R14 2.53947 -0.00001 0.00000 -0.00001 -0.00001 2.53946 R15 2.20864 0.00000 0.00000 0.00000 0.00000 2.20864 R16 2.04341 -0.00000 -0.00000 -0.00000 -0.00000 2.04341 R17 2.04136 -0.00000 -0.00000 0.00000 -0.00000 2.04135 R18 2.92984 -0.00000 0.00001 -0.00001 -0.00000 2.92984 R19 2.05687 -0.00000 -0.00001 0.00000 -0.00000 2.05687 R20 2.06549 -0.00000 -0.00000 -0.00000 -0.00000 2.06548 R21 2.95068 0.00001 0.00000 0.00003 0.00003 2.95071 R22 2.79022 -0.00000 0.00001 -0.00000 0.00001 2.79023 R23 2.63824 0.00000 -0.00000 0.00000 -0.00000 2.63824 R24 2.63520 0.00000 -0.00000 -0.00000 -0.00001 2.63519 R25 2.62369 0.00000 0.00000 0.00000 0.00000 2.62369 R26 2.04694 -0.00000 -0.00000 -0.00000 -0.00001 2.04693 R27 2.63942 0.00000 0.00000 -0.00000 0.00000 2.63943 R28 2.60391 -0.00000 -0.00000 -0.00001 -0.00001 2.60390 R29 2.05750 -0.00000 -0.00000 -0.00000 -0.00000 2.05750 R30 2.58570 -0.00001 -0.00000 -0.00000 -0.00001 2.58569 R31 2.60930 -0.00001 0.00001 -0.00001 -0.00001 2.60930 R32 2.05026 -0.00000 -0.00000 -0.00000 -0.00001 2.05026 R33 2.64821 -0.00000 -0.00000 -0.00000 -0.00001 2.64821 R34 2.04387 -0.00000 -0.00000 -0.00000 -0.00000 2.04386 R35 2.76935 0.00000 0.00001 0.00000 0.00001 2.76936 R36 2.65086 -0.00000 0.00000 -0.00000 -0.00000 2.65086 R37 2.65188 0.00000 0.00000 0.00000 0.00001 2.65188 R38 2.61651 -0.00000 -0.00000 -0.00000 -0.00000 2.61651 R39 2.05075 -0.00000 -0.00000 0.00000 -0.00000 2.05075 R40 2.65206 0.00000 0.00000 0.00000 0.00001 2.65207 R41 2.04927 -0.00000 -0.00000 0.00000 -0.00000 2.04927 R42 2.65305 0.00000 0.00000 0.00000 0.00000 2.65305 R43 2.69246 -0.00000 -0.00000 -0.00000 -0.00001 2.69245 R44 2.61532 -0.00000 -0.00000 -0.00000 -0.00000 2.61532 R45 2.04970 -0.00000 -0.00000 0.00000 -0.00000 2.04970 R46 2.04931 -0.00000 -0.00000 0.00000 -0.00000 2.04931 A1 1.54873 -0.00001 0.00000 -0.00002 -0.00001 1.54872 A2 1.89364 0.00000 0.00000 -0.00000 0.00000 1.89365 A3 1.78253 0.00000 0.00001 0.00001 0.00002 1.78255 A4 1.77473 -0.00000 0.00001 -0.00001 -0.00001 1.77473 A5 1.91564 0.00000 -0.00001 0.00002 0.00001 1.91565 A6 2.10443 -0.00000 0.00000 -0.00002 -0.00001 2.10442 A7 2.25506 0.00000 0.00001 0.00000 0.00001 2.25507 A8 1.95357 -0.00001 0.00001 -0.00002 -0.00001 1.95356 A9 2.02204 0.00000 -0.00001 0.00000 -0.00000 2.02203 A10 2.14678 0.00000 0.00001 0.00001 0.00001 2.14679 A11 2.11432 -0.00000 0.00000 -0.00001 -0.00001 2.11431 A12 1.92969 -0.00000 -0.00000 -0.00002 -0.00002 1.92968 A13 2.21829 0.00000 -0.00000 0.00000 -0.00000 2.21828 A14 2.13520 0.00000 0.00000 0.00001 0.00002 2.13522 A15 1.94512 -0.00001 0.00000 -0.00003 -0.00003 1.94510 A16 1.88130 0.00000 -0.00000 0.00001 0.00001 1.88131 A17 1.91197 0.00000 0.00001 0.00000 0.00001 1.91198 A18 1.92732 0.00000 -0.00001 -0.00001 -0.00001 1.92730 A19 1.88587 0.00000 -0.00000 0.00000 -0.00000 1.88587 A20 1.91227 0.00000 0.00000 0.00002 0.00002 1.91229 A21 1.81947 -0.00000 -0.00001 -0.00001 -0.00002 1.81945 A22 1.94146 0.00001 -0.00003 0.00005 0.00003 1.94148 A23 1.95820 -0.00001 0.00002 -0.00004 -0.00002 1.95819 A24 1.89872 -0.00000 0.00000 -0.00002 -0.00002 1.89870 A25 1.93454 0.00001 0.00001 0.00001 0.00002 1.93456 A26 1.90939 0.00000 -0.00000 0.00001 0.00001 1.90940 A27 2.09020 0.00000 -0.00002 0.00001 -0.00001 2.09019 A28 2.11908 -0.00000 0.00001 -0.00001 -0.00000 2.11908 A29 2.06744 -0.00000 0.00001 -0.00000 0.00001 2.06745 A30 2.07936 -0.00000 -0.00000 -0.00000 -0.00001 2.07935 A31 2.12440 -0.00000 -0.00001 -0.00001 -0.00002 2.12438 A32 2.07791 0.00000 0.00001 0.00001 0.00002 2.07793 A33 2.06761 0.00000 0.00000 0.00001 0.00001 2.06762 A34 2.08714 -0.00000 -0.00000 -0.00001 -0.00001 2.08713 A35 2.12770 0.00000 -0.00000 0.00001 0.00000 2.12770 A36 2.05718 -0.00000 -0.00000 -0.00001 -0.00001 2.05717 A37 2.07338 -0.00000 0.00000 0.00000 0.00001 2.07339 A38 2.15182 0.00000 0.00000 0.00000 0.00000 2.15182 A39 2.11204 0.00000 0.00001 0.00001 0.00001 2.11206 A40 2.05881 0.00000 0.00001 0.00000 0.00001 2.05882 A41 2.10205 -0.00000 0.00000 -0.00000 -0.00000 2.10205 A42 2.12059 0.00000 -0.00001 -0.00000 -0.00001 2.12058 A43 2.23353 -0.00002 0.00002 -0.00007 -0.00005 2.23348 A44 2.04308 0.00001 -0.00001 0.00003 0.00002 2.04309 A45 2.00636 0.00001 -0.00001 0.00004 0.00003 2.00639 A46 1.96671 0.00001 -0.00001 0.00002 0.00001 1.96672 A47 2.18567 -0.00001 0.00002 -0.00004 -0.00002 2.18565 A48 2.12938 0.00001 -0.00001 0.00002 0.00001 2.12939 A49 1.95178 0.00000 -0.00000 0.00000 -0.00000 1.95178 A50 2.09870 -0.00000 0.00000 -0.00000 -0.00000 2.09870 A51 2.23265 -0.00000 0.00000 0.00000 0.00000 2.23266 A52 2.00380 0.00000 0.00000 0.00001 0.00001 2.00381 A53 2.09740 -0.00000 -0.00000 -0.00001 -0.00001 2.09739 A54 2.18197 -0.00000 0.00000 -0.00001 -0.00000 2.18197 A55 2.12041 0.00000 0.00001 0.00000 0.00001 2.12042 A56 2.08585 -0.00000 -0.00000 -0.00000 -0.00001 2.08584 A57 2.07692 -0.00000 -0.00000 -0.00000 -0.00000 2.07692 A58 2.10757 0.00000 0.00000 0.00000 0.00000 2.10757 A59 2.10296 -0.00000 -0.00000 -0.00000 -0.00000 2.10296 A60 2.07264 0.00000 -0.00000 0.00000 -0.00000 2.07264 A61 2.09081 0.00000 -0.00000 0.00000 0.00000 2.09081 A62 2.10124 0.00000 0.00000 0.00000 0.00000 2.10124 A63 2.09113 -0.00000 -0.00000 -0.00000 -0.00000 2.09113 A64 2.09262 -0.00000 -0.00000 -0.00000 -0.00001 2.09261 A65 2.09413 0.00000 0.00000 0.00000 0.00000 2.09413 A66 2.09644 0.00000 0.00000 0.00000 0.00000 2.09644 A67 2.09096 0.00000 0.00000 0.00000 0.00000 2.09096 A68 2.09038 -0.00000 -0.00000 -0.00000 -0.00000 2.09038 A69 2.10185 -0.00000 -0.00000 -0.00000 -0.00000 2.10185 A70 2.10750 0.00000 0.00000 -0.00000 0.00000 2.10750 A71 2.07547 -0.00000 -0.00000 -0.00001 -0.00001 2.07546 A72 2.10022 0.00000 0.00000 0.00001 0.00001 2.10023 A73 3.14114 -0.00000 -0.00001 -0.00000 -0.00001 3.14113 A74 3.14161 0.00001 -0.00018 0.00029 0.00011 3.14172 D1 -0.01438 -0.00000 0.00002 -0.00001 0.00001 -0.01437 D2 3.07047 0.00000 -0.00000 -0.00001 -0.00001 3.07046 D3 0.00516 0.00000 -0.00001 0.00001 -0.00001 0.00515 D4 3.13707 0.00000 0.00002 0.00001 0.00003 3.13709 D5 -2.98060 -0.00000 0.00000 -0.00019 -0.00019 -2.98079 D6 -0.93721 -0.00000 -0.00001 -0.00020 -0.00022 -0.93743 D7 1.20813 -0.00000 -0.00002 -0.00018 -0.00019 1.20793 D8 0.00359 -0.00000 0.00005 -0.00014 -0.00009 0.00350 D9 3.13495 -0.00000 0.00000 -0.00001 -0.00001 3.13494 D10 -0.01226 0.00000 -0.00003 0.00011 0.00008 -0.01218 D11 3.13325 0.00000 -0.00001 0.00003 0.00002 3.13327 D12 -0.01355 -0.00000 0.00003 -0.00004 -0.00001 -0.01357 D13 -3.03115 -0.00000 0.00001 -0.00005 -0.00004 -3.03119 D14 0.00617 0.00000 -0.00005 0.00011 0.00007 0.00624 D15 -3.12539 -0.00000 -0.00000 -0.00001 -0.00001 -3.12540 D16 0.01718 -0.00000 0.00000 -0.00005 -0.00004 0.01714 D17 -3.12811 0.00000 -0.00002 0.00003 0.00001 -3.12810 D18 3.02092 -0.00000 0.00002 -0.00004 -0.00002 3.02090 D19 -0.12437 0.00000 -0.00000 0.00003 0.00003 -0.12434 D20 1.72294 0.00000 0.00002 0.00004 0.00007 1.72301 D21 -0.39456 0.00000 0.00003 0.00006 0.00010 -0.39446 D22 -2.47416 -0.00000 0.00003 0.00003 0.00006 -2.47410 D23 -1.26787 0.00000 0.00001 0.00003 0.00004 -1.26783 D24 2.89782 0.00000 0.00002 0.00005 0.00007 2.89788 D25 0.81822 -0.00000 0.00001 0.00002 0.00003 0.81825 D26 0.01980 0.00000 -0.00002 0.00001 -0.00001 0.01979 D27 -3.06713 0.00000 0.00000 0.00001 0.00001 -3.06712 D28 -0.01618 -0.00000 0.00001 -0.00001 0.00000 -0.01618 D29 3.13173 -0.00000 -0.00001 -0.00000 -0.00001 3.13172 D30 1.18809 0.00000 -0.00004 -0.00003 -0.00006 1.18803 D31 -0.88467 -0.00000 -0.00000 -0.00007 -0.00007 -0.88474 D32 -2.98477 -0.00000 -0.00001 -0.00008 -0.00008 -2.98485 D33 -3.00461 0.00000 -0.00004 -0.00003 -0.00008 -3.00469 D34 1.20581 -0.00000 -0.00001 -0.00008 -0.00009 1.20572 D35 -0.89429 -0.00000 -0.00001 -0.00008 -0.00010 -0.89439 D36 -0.91340 0.00000 -0.00005 -0.00002 -0.00006 -0.91347 D37 -2.98616 -0.00000 -0.00001 -0.00006 -0.00007 -2.98624 D38 1.19692 -0.00000 -0.00002 -0.00007 -0.00008 1.19684 D39 -0.08648 -0.00000 0.00003 -0.00004 -0.00001 -0.08649 D40 -3.10425 -0.00000 0.00001 0.00002 0.00004 -3.10421 D41 1.90800 -0.00000 0.00000 -0.00004 -0.00003 1.90797 D42 -1.10977 -0.00000 -0.00001 0.00002 0.00001 -1.10976 D43 -2.25961 0.00000 0.00002 -0.00003 -0.00002 -2.25962 D44 1.00581 0.00000 0.00001 0.00003 0.00003 1.00584 D45 0.20919 -0.00000 0.00008 -0.00007 0.00001 0.20920 D46 -2.95617 -0.00000 0.00007 -0.00005 0.00001 -2.95615 D47 -1.81693 -0.00000 0.00007 -0.00004 0.00003 -1.81689 D48 1.30090 0.00000 0.00006 -0.00002 0.00004 1.30094 D49 2.37252 0.00000 0.00006 -0.00002 0.00004 2.37256 D50 -0.79284 0.00000 0.00005 -0.00000 0.00005 -0.79280 D51 -3.03899 0.00000 0.00001 0.00003 0.00003 -3.03896 D52 0.04275 0.00000 -0.00000 0.00001 0.00001 0.04276 D53 -0.01757 -0.00000 0.00002 -0.00003 -0.00001 -0.01759 D54 3.06417 -0.00000 0.00001 -0.00005 -0.00004 3.06413 D55 -0.00963 0.00000 -0.00002 0.00001 -0.00002 -0.00964 D56 3.06886 -0.00000 -0.00001 -0.00008 -0.00009 3.06878 D57 -3.02897 0.00000 -0.00003 0.00006 0.00003 -3.02893 D58 0.04953 -0.00000 -0.00002 -0.00002 -0.00004 0.04949 D59 -3.13851 0.00000 0.00001 -0.00001 -0.00000 -3.13852 D60 -0.03835 0.00000 -0.00000 0.00005 0.00005 -0.03830 D61 0.06132 0.00000 0.00001 0.00001 0.00003 0.06134 D62 -3.12170 0.00000 0.00001 0.00007 0.00008 -3.12163 D63 -3.12128 0.00000 -0.00002 0.00004 0.00002 -3.12126 D64 0.06186 -0.00000 -0.00001 -0.00001 -0.00002 0.06184 D65 0.06220 -0.00000 -0.00001 -0.00002 -0.00004 0.06216 D66 -3.03785 -0.00000 -0.00001 -0.00007 -0.00008 -3.03793 D67 -0.02998 -0.00000 0.00001 -0.00003 -0.00002 -0.03000 D68 3.06805 0.00000 0.00000 0.00002 0.00003 3.06808 D69 3.05148 -0.00000 0.00002 -0.00004 -0.00002 3.05147 D70 -0.02546 0.00000 0.00001 0.00005 0.00006 -0.02541 D71 0.03539 -0.00000 0.00003 -0.00004 -0.00001 0.03537 D72 3.11524 -0.00000 0.00000 -0.00004 -0.00004 3.11520 D73 -3.08286 -0.00000 0.00004 -0.00006 -0.00002 -3.08288 D74 -0.00301 -0.00000 0.00002 -0.00006 -0.00004 -0.00305 D75 0.00498 0.00000 0.00001 -0.00000 0.00001 0.00498 D76 3.13990 0.00000 0.00002 -0.00000 0.00002 3.13992 D77 -3.12601 0.00000 -0.00003 -0.00000 -0.00003 -3.12604 D78 0.00892 -0.00000 -0.00002 -0.00001 -0.00002 0.00889 D79 -3.09011 -0.00000 -0.00022 -0.00008 -0.00031 -3.09042 D80 0.04882 -0.00000 -0.00022 -0.00008 -0.00030 0.04852 D81 0.05848 -0.00000 -0.00024 -0.00008 -0.00032 0.05816 D82 -3.08577 -0.00000 -0.00024 -0.00008 -0.00032 -3.08609 D83 3.14061 -0.00000 -0.00000 -0.00000 -0.00000 3.14061 D84 0.00436 -0.00000 -0.00002 -0.00001 -0.00002 0.00434 D85 0.00167 -0.00000 -0.00000 -0.00000 -0.00001 0.00166 D86 -3.13459 -0.00000 -0.00002 -0.00001 -0.00003 -3.13461 D87 -3.14069 0.00000 0.00000 0.00000 0.00000 -3.14068 D88 0.00114 0.00000 0.00000 0.00000 0.00000 0.00114 D89 -0.00169 0.00000 0.00000 0.00001 0.00001 -0.00168 D90 3.14014 0.00000 0.00000 0.00000 0.00000 3.14014 D91 -0.00068 0.00000 -0.00000 0.00000 0.00000 -0.00067 D92 -3.14029 -0.00000 -0.00000 -0.00000 -0.00001 -3.14029 D93 3.13567 0.00000 0.00002 0.00001 0.00002 3.13569 D94 -0.00394 -0.00000 0.00001 0.00000 0.00001 -0.00393 D95 -0.00032 -0.00000 0.00000 -0.00001 -0.00000 -0.00032 D96 -3.14057 -0.00000 0.00001 -0.00002 -0.00001 -3.14058 D97 3.13930 -0.00000 0.00001 0.00000 0.00001 3.13931 D98 -0.00095 -0.00000 0.00001 -0.00001 0.00000 -0.00095 D99 0.00030 0.00000 -0.00000 0.00001 0.00000 0.00030 D100 -3.14125 0.00000 0.00000 0.00000 0.00000 -3.14124 D101 3.14055 0.00000 -0.00001 0.00002 0.00001 3.14056 D102 -0.00100 0.00000 0.00000 0.00001 0.00001 -0.00099 D103 0.00072 -0.00000 0.00000 -0.00001 -0.00000 0.00071 D104 -3.14112 -0.00000 0.00000 -0.00000 -0.00000 -3.14112 D105 -3.14092 -0.00000 -0.00000 -0.00000 -0.00001 -3.14093 D106 0.00043 0.00000 -0.00000 0.00000 -0.00000 0.00043 Item Value Threshold Converged? Maximum Force 0.000022 0.000002 NO RMS Force 0.000003 0.000001 NO Maximum Displacement 0.000939 0.000006 NO RMS Displacement 0.000210 0.000004 NO Predicted change in Energy=-5.705471D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.182343 5.355476 7.776784 2 9 0 0.038779 7.365486 1.075750 3 9 0 2.833990 10.168698 4.824950 4 8 0 2.572715 5.935354 5.053819 5 1 0 1.622565 5.756048 5.051792 6 7 0 4.939609 6.172367 1.644016 7 7 0 4.793972 8.217131 2.632636 8 7 0 4.642379 7.222632 3.550489 9 7 0 1.777071 7.735736 8.788382 10 7 0 0.072763 9.101914 16.076942 11 6 0 4.972359 7.526759 1.515986 12 6 0 4.720025 6.020915 2.938713 13 6 0 4.284276 7.530503 4.913664 14 6 0 2.765853 7.335383 5.158757 15 6 0 1.975229 8.100093 4.050492 16 6 0 1.293025 7.382875 3.065968 17 6 0 0.697733 8.071904 2.017869 18 6 0 0.722497 9.466378 1.942592 19 6 0 1.426204 10.151183 2.909294 20 6 0 2.050307 9.487339 3.930091 21 6 0 2.376887 7.854238 6.485264 22 6 0 2.092268 7.134668 7.628840 23 6 0 1.809689 5.510732 9.419580 24 6 0 1.629137 6.850536 9.788582 25 6 0 1.295966 7.313413 11.138536 26 6 0 1.194731 6.420083 12.215330 27 6 0 0.880139 6.874249 13.484924 28 6 0 0.660109 8.243335 13.701157 29 6 0 0.760170 9.145867 12.630430 30 6 0 1.075244 8.680518 11.365699 31 6 0 0.337367 8.715270 15.006196 32 1 0 5.141870 8.025137 0.571451 33 1 0 4.614278 5.090452 3.477203 34 1 0 1.262273 6.300126 3.068509 35 1 0 0.157442 9.959104 1.153048 36 1 0 2.322949 8.932041 6.597273 37 1 0 1.728123 4.632197 10.045128 38 1 0 1.366912 5.358748 12.068338 39 1 0 0.804582 6.178599 14.313380 40 1 0 0.590017 10.203594 12.799960 41 1 0 1.155192 9.370095 10.532561 42 1 0 4.570891 8.562422 5.107863 43 1 0 4.825072 6.866404 5.592762 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.317026 0.000000 3 F 5.683756 5.452312 0.000000 4 O 2.811260 4.928605 4.247570 0.000000 5 H 2.810585 4.572481 4.581538 0.966923 0.000000 6 N 6.773527 5.075883 5.524730 4.157538 4.773786 7 N 6.439871 5.075535 3.529360 4.000327 4.686904 8 N 5.234464 5.228564 3.684267 2.863668 3.677507 9 N 2.617864 7.914761 4.769190 4.221538 4.231447 10 N 9.347660 15.101394 11.634850 11.738233 11.625431 11 C 7.190010 4.955807 4.743596 4.561482 5.182515 12 C 5.503596 5.214649 4.931442 3.015283 3.758924 13 C 4.164892 5.725475 3.011856 2.343840 3.201949 14 C 3.333854 4.910070 2.853724 1.417179 1.952652 15 C 4.632609 3.624718 2.369891 2.459624 2.573231 16 C 5.205095 2.352532 3.637224 2.772089 2.588177 17 C 6.538207 1.349383 4.103638 4.159014 3.927238 18 C 7.284811 2.373317 3.641379 5.056795 4.923799 19 C 6.874809 3.612055 2.377373 4.866897 4.893472 20 C 5.646837 4.086046 1.370832 3.761951 3.919657 21 C 2.819519 5.913415 2.884841 2.401979 2.650707 22 C 1.787603 6.871178 4.197295 2.880957 2.960133 23 C 1.691672 8.729017 6.622422 4.452233 4.378672 24 C 2.566822 8.871745 6.090937 4.913845 4.861597 25 C 3.990058 10.141149 7.097855 6.368117 6.291304 26 C 4.670060 11.239228 8.447307 7.308970 7.206959 27 C 6.048576 12.447362 9.469218 8.650426 8.539279 28 C 6.764254 12.671132 9.339156 9.152120 9.051212 29 C 6.320406 11.713275 8.140788 8.426016 8.346877 30 C 5.016163 10.425288 6.934643 7.044017 6.979793 31 C 8.182699 13.998872 10.583164 10.572347 10.464172 32 H 8.234240 5.170203 5.292771 5.573094 6.132514 33 H 4.946811 5.646056 5.547471 2.714324 3.445677 34 H 4.889452 2.569634 4.530036 2.406611 2.087880 35 H 8.316700 2.597481 4.548704 6.102469 5.917134 36 H 3.768665 6.177276 2.220723 3.380054 3.600831 37 H 2.423805 9.527565 7.689346 5.227305 5.119334 38 H 4.368338 11.252908 8.817858 7.140722 7.032434 39 H 6.730739 13.312777 10.491411 9.430002 9.307237 40 H 7.160451 12.075422 8.284770 9.063756 8.993383 41 H 4.976596 9.731193 6.002746 6.619927 6.581687 42 H 4.807578 6.183092 2.382643 3.301078 4.070811 43 H 3.746582 6.600082 3.931805 2.496082 3.432432 6 7 8 9 10 6 N 0.000000 7 N 2.275882 0.000000 8 N 2.196826 1.361787 0.000000 9 N 7.967919 6.872165 5.992394 0.000000 10 N 15.510571 14.276626 13.465701 7.608825 0.000000 11 C 1.360825 1.324893 2.083406 7.946148 15.443723 12 C 1.321891 2.218675 1.350712 6.769063 14.272444 13 C 3.600638 2.436050 1.442660 4.619701 12.034324 14 C 4.293160 3.357385 2.473982 3.783141 11.383327 15 C 4.277243 3.157424 2.851952 4.756009 12.217140 16 C 4.096932 3.624968 3.388010 5.753680 13.180651 17 C 4.662780 4.144659 4.316297 6.864243 14.110601 18 C 5.359448 4.314358 4.794288 7.139475 14.153970 19 C 5.456732 3.893451 4.396740 6.365624 13.278543 20 C 4.956132 3.290063 3.462922 5.171631 12.312807 21 C 5.730089 4.562536 3.760889 2.382892 9.943137 22 C 6.697125 5.782126 4.810794 1.343567 8.906116 23 C 8.407947 7.892602 6.738024 2.313032 7.761055 24 C 8.817772 7.943005 6.937714 1.343824 6.858169 25 C 10.233477 9.241380 8.293683 2.435784 5.392848 26 C 11.217761 10.392880 9.360012 3.716724 4.833537 27 C 12.537107 11.614370 10.628679 4.858411 3.511824 28 C 12.960621 11.815316 10.951547 5.063657 2.593547 29 C 12.124798 10.820814 10.060602 4.217095 3.514670 30 C 10.758033 9.503161 8.713632 2.833326 4.835117 31 C 14.359487 13.161097 12.328598 6.457046 1.168762 32 H 2.150363 2.099137 3.125408 8.883895 16.348564 33 H 2.153359 3.243718 2.133625 6.576921 13.981080 34 H 3.945669 4.042003 3.536727 5.919708 13.359801 35 H 6.119603 5.169242 5.775003 8.115719 14.948731 36 H 6.244795 4.726034 4.193414 2.555404 9.744554 37 H 9.124935 8.786138 7.575194 3.348695 7.687742 38 H 11.049554 10.437796 9.314317 4.071414 5.635159 39 H 13.327089 12.510422 11.474255 5.822029 3.491630 40 H 12.634272 11.180061 10.529030 4.857178 3.495692 41 H 10.176125 8.773760 8.094529 2.469822 5.655416 42 H 4.224518 2.509131 2.055616 4.694152 11.867810 43 H 4.010911 3.253887 2.081143 4.500892 11.726038 11 12 13 14 15 11 C 0.000000 12 C 2.086957 0.000000 13 C 3.466653 2.523720 0.000000 14 C 4.263223 3.236542 1.550403 0.000000 15 C 3.966764 3.618417 2.530059 1.561447 0.000000 16 C 3.995078 3.689913 3.519000 2.559539 1.396099 17 C 4.338375 4.607965 4.641340 3.832070 2.400906 18 C 4.690995 5.370633 5.026047 4.365794 2.807012 19 C 4.626459 5.282919 4.365093 3.844928 2.410546 20 C 4.267336 4.486237 3.128457 2.579252 1.394484 21 C 5.615821 4.629190 2.492562 1.476526 2.479897 22 C 6.768725 5.490249 3.511946 2.568134 3.708141 23 C 8.748351 7.122639 5.523254 4.732676 5.963162 24 C 8.948198 7.560593 5.592579 4.791918 5.882758 25 C 10.303148 8.979523 6.908412 6.157826 7.163842 26 C 11.400489 9.931901 8.005789 7.287073 8.372346 27 C 12.665998 11.255908 9.245827 8.549481 9.576556 28 C 12.945554 11.715472 9.532196 8.844837 9.740913 29 C 11.995620 10.925894 8.635810 7.945220 8.728422 30 C 10.655304 9.558871 7.297204 6.572190 7.393180 31 C 14.313681 13.118361 10.901421 10.235903 11.094525 32 H 1.081324 3.130302 4.453644 5.211966 4.704994 33 H 3.148045 1.080238 2.850644 3.359168 4.043659 34 H 4.204723 3.471434 3.748457 2.775184 2.170824 35 H 5.406612 6.286103 6.088604 5.452836 3.893001 36 H 5.900310 5.254112 2.940349 2.194268 2.701691 37 H 9.573391 7.834612 6.423863 5.679852 6.929864 38 H 11.360090 9.748430 8.026014 7.321642 8.495344 39 H 13.526315 12.030736 10.113881 9.433550 10.506637 40 H 12.397517 11.480242 9.109700 8.446827 9.104763 41 H 9.963296 9.032805 6.689340 5.967584 6.656018 42 H 3.759701 3.344654 1.088447 2.183203 2.840641 43 H 4.132537 2.787448 1.093006 2.156081 3.467303 16 17 18 19 20 16 C 0.000000 17 C 1.388397 0.000000 18 C 2.434843 1.396724 0.000000 19 C 2.775934 2.376701 1.377924 0.000000 20 C 2.397698 2.736696 2.390329 1.368291 0.000000 21 C 3.617807 4.777505 5.096261 4.355148 3.050013 22 C 4.638986 5.857144 6.296552 5.640666 4.383784 23 C 6.643812 7.910839 8.528451 8.004040 6.782757 24 C 6.752029 7.921063 8.320107 7.632827 6.438325 25 C 8.072867 9.171683 9.462004 8.705764 7.566813 26 C 9.200405 10.342327 10.725300 10.028808 8.876106 27 C 10.439531 11.530872 11.830868 11.085144 9.974586 28 C 10.688696 11.684607 11.822166 10.985950 9.947559 29 C 9.740175 10.666947 10.692710 9.795649 8.802100 30 C 8.403383 9.375226 9.462397 8.590507 7.542544 31 C 12.052286 13.009244 13.090846 12.230390 11.234339 32 H 4.631277 4.673828 4.846448 4.877680 4.793356 33 H 4.056481 5.134008 6.053901 6.008105 5.109958 34 H 1.083189 2.135825 3.403557 3.857831 3.394355 35 H 3.403787 2.145076 1.088782 2.175099 3.393740 36 H 3.991337 4.934785 4.951062 3.986432 2.737982 37 H 7.514267 8.793758 9.488503 9.026100 7.814722 38 H 9.227416 10.431728 10.946170 10.337264 9.151140 39 H 11.322241 12.440885 12.800494 12.092188 10.968696 40 H 10.158803 10.991324 10.883175 9.926088 9.017763 41 H 7.727745 8.625227 8.601399 7.667968 6.663902 42 H 4.037954 4.978958 5.064209 4.152941 2.931887 43 H 4.373418 5.591782 6.075749 5.435354 4.163303 21 22 23 24 25 21 C 0.000000 22 C 1.380780 0.000000 23 C 3.797887 2.433880 0.000000 24 C 3.532486 2.227040 1.401370 0.000000 25 C 4.807684 3.603334 2.543301 1.465481 0.000000 26 C 6.023948 4.727801 3.003549 2.502620 1.402773 27 C 7.224671 5.985884 4.387512 3.771539 2.423079 28 C 7.427505 6.336661 5.207740 4.264640 2.799303 29 C 6.484223 5.552956 4.962384 3.754963 2.422956 30 C 5.118169 4.169906 3.791350 2.478493 1.403317 31 C 8.803823 7.746185 6.606593 5.689411 4.224087 32 H 6.530507 7.739492 9.783407 9.933503 11.267689 33 H 4.657560 5.270240 6.584391 7.200171 8.639952 34 H 3.915590 4.709774 6.423310 6.752549 8.133463 35 H 6.147270 7.325085 9.531710 9.295242 10.392589 36 H 1.084949 2.085161 4.464775 3.872789 4.929272 37 H 4.845108 3.497629 1.081567 2.235318 2.927665 38 H 6.198245 4.836236 2.689809 2.737058 2.165705 39 H 8.158389 6.874248 5.040393 4.648139 3.407183 40 H 6.970492 6.198028 5.910797 4.625058 3.407615 41 H 4.491210 3.782439 4.069616 2.669514 2.148712 42 H 2.685594 3.812791 5.960533 5.787366 6.975255 43 H 2.786752 3.418449 5.057165 5.274386 6.588628 26 27 28 29 30 26 C 0.000000 27 C 1.384596 0.000000 28 C 2.412002 1.403412 0.000000 29 C 2.791246 2.429980 1.403935 0.000000 30 C 2.417792 2.791378 2.412018 1.383968 0.000000 31 C 3.713744 2.449128 1.424785 2.451212 3.714686 32 H 12.399033 13.647150 13.875265 12.879220 11.553474 33 H 9.477135 10.829599 11.406374 10.727633 9.361715 34 H 9.147857 10.439222 10.825520 9.989028 8.633922 35 H 11.660820 12.732392 12.674841 11.521933 10.333218 36 H 6.256627 7.331845 7.328338 6.235943 4.935375 37 H 2.861961 4.192622 5.248574 5.290931 4.308023 38 H 1.085212 2.130823 3.389175 3.876384 3.407774 39 H 2.147637 1.084425 2.158431 3.411595 3.875781 40 H 3.875878 3.411435 2.158631 1.084656 2.147629 41 H 3.396446 3.875739 3.399220 2.146480 1.084448 42 H 8.155009 9.308423 9.446732 8.452871 7.168962 43 H 7.565513 8.823196 9.218944 8.440862 7.118920 31 32 33 34 35 31 C 0.000000 32 H 15.228966 0.000000 33 H 12.819866 4.163427 0.000000 34 H 12.214612 4.925671 3.586959 0.000000 35 H 13.910040 5.378012 6.997775 4.275250 0.000000 36 H 8.642889 6.714114 5.453699 4.528155 5.948434 37 H 6.574031 10.626206 7.188708 7.188339 10.483895 38 H 4.577904 12.391060 9.188306 9.049534 11.906706 39 H 2.670764 14.527987 11.537789 11.254838 13.707858 40 H 2.673279 13.228813 11.368936 10.506671 11.657507 41 H 4.594676 10.813243 8.947552 8.071446 9.450804 42 H 10.766759 4.603664 3.836080 4.497099 6.088499 43 H 10.591059 5.163002 2.770204 4.402961 7.145812 36 37 38 39 40 36 H 0.000000 37 H 5.543481 0.000000 38 H 6.604165 2.179847 0.000000 39 H 8.332179 4.632739 2.455317 0.000000 40 H 6.564543 6.318612 4.960985 4.305469 0.000000 41 H 4.128201 4.797241 4.300504 4.960158 2.480976 42 H 2.721802 6.921314 8.305253 10.227867 8.815280 43 H 3.396545 5.865691 7.494330 9.627388 9.000902 41 42 43 41 H 0.000000 42 H 6.461168 0.000000 43 H 6.643651 1.782193 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): 0.3451953 0.0570178 0.0542889 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 2809.5287701662 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 : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ 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-32963.chk" B after Tr= 0.000200 -0.000090 0.000025 Rot= 1.000000 0.000001 -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= 37044588. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 1495. Iteration 1 A*A^-1 deviation from orthogonality is 3.24D-15 for 2304 2124. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 3045. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 1766 1271. Error on total polarization charges = 0.00866 SCF Done: E(RM06L) = -1754.61364903 A.U. after 7 cycles NFock= 7 Conv=0.72D-08 -V/T= 2.0065 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000001346 -0.000002413 -0.000000264 2 9 0.000002267 -0.000000274 0.000000625 3 9 0.000006042 0.000004014 0.000006280 4 8 -0.000005515 -0.000002335 0.000001206 5 1 0.000003486 -0.000001337 0.000000451 6 7 0.000004902 -0.000002150 0.000003268 7 7 0.000003449 -0.000002520 0.000002424 8 7 -0.000001130 -0.000000053 0.000005815 9 7 -0.000001858 -0.000000643 0.000000031 10 7 -0.000002978 0.000003187 0.000000040 11 6 -0.000000203 -0.000003123 -0.000001948 12 6 -0.000000195 -0.000002893 -0.000004251 13 6 0.000007419 0.000000338 -0.000000473 14 6 0.000001521 0.000000535 -0.000000699 15 6 0.000002150 -0.000002079 0.000001905 16 6 -0.000000117 -0.000000996 -0.000001098 17 6 0.000001715 -0.000004023 -0.000002737 18 6 0.000000941 0.000001974 -0.000001820 19 6 0.000004862 -0.000001620 0.000003600 20 6 -0.000006822 -0.000003882 -0.000012449 21 6 -0.000002412 0.000001561 0.000002553 22 6 0.000002478 0.000002941 -0.000001174 23 6 -0.000000692 0.000000403 0.000003067 24 6 -0.000000810 0.000001248 -0.000003234 25 6 -0.000001351 -0.000000680 0.000001579 26 6 -0.000001960 0.000000422 -0.000000112 27 6 -0.000002166 -0.000000185 0.000000537 28 6 -0.000002645 0.000003151 0.000001606 29 6 -0.000001537 0.000003072 -0.000002733 30 6 -0.000001776 0.000004756 0.000000485 31 6 -0.000002195 0.000001226 -0.000004035 32 1 0.000001846 -0.000002435 0.000002275 33 1 0.000000607 0.000000779 0.000000778 34 1 0.000001776 0.000000095 0.000001783 35 1 0.000002643 -0.000002567 -0.000000847 36 1 -0.000000405 -0.000001487 -0.000001350 37 1 -0.000001580 0.000002082 -0.000000154 38 1 -0.000002354 0.000002977 0.000000853 39 1 -0.000002646 0.000003005 -0.000001144 40 1 -0.000001375 0.000000770 -0.000001474 41 1 -0.000001024 0.000000025 -0.000000090 42 1 -0.000000029 -0.000001799 0.000000251 43 1 -0.000000982 0.000000929 0.000000675 ------------------------------------------------------------------- Cartesian Forces: Max 0.000012449 RMS 0.000002683 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000009565 RMS 0.000001170 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= -6.33D-09 DEPred=-5.71D-09 R= 1.11D+00 Trust test= 1.11D+00 RLast= 8.35D-04 DXMaxT set to 3.46D-01 ITU= 0 0 0 0 0 0 0 1 1 1 0 1 0 -1 1 0 Eigenvalues --- 0.00202 0.00567 0.00740 0.00998 0.01167 Eigenvalues --- 0.01267 0.01525 0.01583 0.01672 0.01789 Eigenvalues --- 0.01803 0.01828 0.02005 0.02041 0.02048 Eigenvalues --- 0.02086 0.02120 0.02127 0.02146 0.02170 Eigenvalues --- 0.02172 0.02188 0.02206 0.02209 0.02215 Eigenvalues --- 0.02245 0.02290 0.02306 0.02333 0.02447 Eigenvalues --- 0.02466 0.02477 0.02684 0.03535 0.05070 Eigenvalues --- 0.05269 0.05548 0.06082 0.07050 0.07495 Eigenvalues --- 0.08351 0.08464 0.09290 0.12701 0.13977 Eigenvalues --- 0.15664 0.15838 0.15978 0.16000 0.16002 Eigenvalues --- 0.16004 0.16007 0.16013 0.16099 0.16135 Eigenvalues --- 0.16445 0.17565 0.20474 0.22059 0.22763 Eigenvalues --- 0.22890 0.23029 0.23589 0.23638 0.23894 Eigenvalues --- 0.24024 0.24369 0.24670 0.24898 0.24949 Eigenvalues --- 0.25006 0.25165 0.25628 0.25997 0.26109 Eigenvalues --- 0.26282 0.29207 0.32105 0.33301 0.34090 Eigenvalues --- 0.34246 0.34585 0.34849 0.35019 0.35064 Eigenvalues --- 0.35141 0.35186 0.35291 0.35453 0.35619 Eigenvalues --- 0.35845 0.36172 0.36961 0.37940 0.39727 Eigenvalues --- 0.40119 0.41006 0.41444 0.41807 0.42295 Eigenvalues --- 0.43536 0.44406 0.44603 0.45104 0.45616 Eigenvalues --- 0.46150 0.46438 0.46663 0.46821 0.48764 Eigenvalues --- 0.48983 0.50759 0.51143 0.51307 0.51945 Eigenvalues --- 0.53159 0.54179 0.54813 0.55123 0.55989 Eigenvalues --- 0.58867 0.65328 1.22515 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 16 15 14 13 12 11 10 9 8 7 RFO step: Lambda=-9.74904501D-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: 1.37604 -0.37604 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00008306 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 3.37808 0.00000 0.00001 0.00001 0.00001 3.37809 R2 3.19680 0.00000 0.00001 -0.00000 0.00001 3.19680 R3 2.54997 -0.00000 -0.00000 -0.00000 -0.00000 2.54996 R4 2.59050 0.00001 0.00001 0.00002 0.00002 2.59052 R5 1.82722 -0.00000 -0.00000 -0.00000 -0.00000 1.82722 R6 2.67808 0.00000 -0.00001 0.00001 0.00000 2.67808 R7 2.57159 -0.00000 -0.00000 -0.00000 -0.00000 2.57158 R8 2.49801 -0.00000 -0.00000 -0.00000 -0.00001 2.49801 R9 2.57340 -0.00000 -0.00000 -0.00000 -0.00000 2.57340 R10 2.50368 0.00000 0.00000 0.00000 0.00000 2.50369 R11 2.55248 0.00000 0.00000 0.00000 0.00001 2.55248 R12 2.72623 -0.00000 -0.00001 0.00000 -0.00001 2.72623 R13 2.53897 -0.00000 -0.00000 0.00000 -0.00000 2.53897 R14 2.53946 -0.00000 -0.00000 -0.00000 -0.00000 2.53945 R15 2.20864 0.00000 0.00000 0.00000 0.00000 2.20864 R16 2.04341 -0.00000 -0.00000 -0.00000 -0.00000 2.04340 R17 2.04135 -0.00000 -0.00000 -0.00000 -0.00000 2.04135 R18 2.92984 0.00000 -0.00000 0.00001 0.00001 2.92985 R19 2.05687 -0.00000 -0.00000 -0.00000 -0.00000 2.05686 R20 2.06548 -0.00000 -0.00000 -0.00000 -0.00000 2.06548 R21 2.95071 -0.00000 0.00001 -0.00001 0.00000 2.95071 R22 2.79023 0.00000 0.00000 0.00000 0.00000 2.79023 R23 2.63824 -0.00000 -0.00000 -0.00000 -0.00000 2.63824 R24 2.63519 0.00000 -0.00000 0.00000 -0.00000 2.63519 R25 2.62369 0.00000 0.00000 0.00000 0.00000 2.62369 R26 2.04693 -0.00000 -0.00000 -0.00000 -0.00000 2.04693 R27 2.63943 0.00000 0.00000 0.00000 0.00000 2.63943 R28 2.60390 0.00000 -0.00000 0.00000 0.00000 2.60390 R29 2.05750 -0.00000 -0.00000 -0.00000 -0.00000 2.05750 R30 2.58569 -0.00000 -0.00000 -0.00001 -0.00001 2.58569 R31 2.60930 -0.00000 -0.00000 -0.00000 -0.00000 2.60929 R32 2.05026 -0.00000 -0.00000 -0.00000 -0.00000 2.05025 R33 2.64821 -0.00000 -0.00000 0.00000 -0.00000 2.64820 R34 2.04386 -0.00000 -0.00000 -0.00000 -0.00000 2.04386 R35 2.76936 0.00000 0.00000 0.00000 0.00001 2.76936 R36 2.65086 -0.00000 -0.00000 -0.00000 -0.00000 2.65086 R37 2.65188 0.00000 0.00000 0.00000 0.00000 2.65189 R38 2.61651 -0.00000 -0.00000 -0.00000 -0.00000 2.61650 R39 2.05075 -0.00000 -0.00000 -0.00000 -0.00000 2.05075 R40 2.65207 0.00000 0.00000 0.00000 0.00000 2.65207 R41 2.04927 -0.00000 -0.00000 -0.00000 -0.00000 2.04926 R42 2.65305 0.00000 0.00000 0.00000 0.00000 2.65305 R43 2.69245 -0.00000 -0.00000 -0.00000 -0.00001 2.69245 R44 2.61532 -0.00000 -0.00000 -0.00000 -0.00000 2.61532 R45 2.04970 -0.00000 -0.00000 -0.00000 -0.00000 2.04970 R46 2.04931 -0.00000 -0.00000 -0.00000 -0.00000 2.04931 A1 1.54872 -0.00000 -0.00000 0.00000 -0.00000 1.54872 A2 1.89365 0.00000 0.00000 0.00001 0.00002 1.89366 A3 1.78255 -0.00000 0.00001 -0.00001 -0.00000 1.78255 A4 1.77473 0.00000 -0.00000 0.00000 0.00000 1.77473 A5 1.91565 -0.00000 0.00000 -0.00001 -0.00001 1.91564 A6 2.10442 -0.00000 -0.00001 -0.00000 -0.00001 2.10441 A7 2.25507 0.00000 0.00000 0.00001 0.00002 2.25508 A8 1.95356 0.00000 -0.00000 0.00000 -0.00000 1.95356 A9 2.02203 0.00000 -0.00000 0.00000 0.00000 2.02203 A10 2.14679 0.00000 0.00000 -0.00000 0.00000 2.14680 A11 2.11431 -0.00000 -0.00000 -0.00000 -0.00001 2.11431 A12 1.92968 0.00000 -0.00001 0.00001 0.00000 1.92968 A13 2.21828 -0.00000 -0.00000 -0.00000 -0.00000 2.21828 A14 2.13522 -0.00000 0.00001 -0.00001 -0.00000 2.13522 A15 1.94510 0.00000 -0.00001 0.00001 0.00000 1.94510 A16 1.88131 -0.00000 0.00000 -0.00000 0.00000 1.88131 A17 1.91198 0.00000 0.00001 0.00000 0.00001 1.91199 A18 1.92730 -0.00000 -0.00001 0.00000 -0.00001 1.92730 A19 1.88587 -0.00000 -0.00000 -0.00001 -0.00001 1.88586 A20 1.91229 0.00000 0.00001 -0.00000 0.00000 1.91229 A21 1.81945 0.00000 -0.00001 0.00001 0.00000 1.81945 A22 1.94148 0.00000 0.00001 -0.00000 0.00001 1.94149 A23 1.95819 -0.00000 -0.00001 -0.00000 -0.00001 1.95818 A24 1.89870 0.00000 -0.00001 0.00001 0.00000 1.89870 A25 1.93456 0.00000 0.00001 -0.00000 0.00000 1.93457 A26 1.90940 -0.00000 0.00000 -0.00001 -0.00001 1.90939 A27 2.09019 -0.00000 -0.00000 0.00000 0.00000 2.09019 A28 2.11908 0.00000 -0.00000 0.00000 0.00000 2.11908 A29 2.06745 -0.00000 0.00000 -0.00000 -0.00000 2.06745 A30 2.07935 0.00000 -0.00000 0.00000 -0.00000 2.07935 A31 2.12438 -0.00000 -0.00001 -0.00001 -0.00001 2.12437 A32 2.07793 0.00000 0.00001 0.00001 0.00002 2.07794 A33 2.06762 0.00000 0.00000 -0.00000 0.00000 2.06762 A34 2.08713 0.00000 -0.00000 0.00000 -0.00000 2.08713 A35 2.12770 -0.00000 0.00000 -0.00000 0.00000 2.12770 A36 2.05717 -0.00000 -0.00000 0.00000 0.00000 2.05717 A37 2.07339 -0.00000 0.00000 -0.00001 -0.00000 2.07338 A38 2.15182 0.00000 0.00000 0.00000 0.00000 2.15183 A39 2.11206 -0.00000 0.00001 -0.00001 -0.00000 2.11205 A40 2.05882 -0.00000 0.00000 -0.00001 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2.10296 0.00000 -0.00000 0.00000 0.00000 2.10296 A60 2.07264 -0.00000 -0.00000 -0.00000 -0.00000 2.07264 A61 2.09081 -0.00000 0.00000 -0.00000 0.00000 2.09081 A62 2.10124 0.00000 0.00000 -0.00000 -0.00000 2.10124 A63 2.09113 0.00000 -0.00000 0.00000 -0.00000 2.09113 A64 2.09261 0.00000 -0.00000 0.00000 -0.00000 2.09261 A65 2.09413 -0.00000 0.00000 -0.00000 -0.00000 2.09413 A66 2.09644 0.00000 0.00000 -0.00000 0.00000 2.09644 A67 2.09096 -0.00000 0.00000 -0.00000 -0.00000 2.09096 A68 2.09038 0.00000 -0.00000 0.00000 -0.00000 2.09038 A69 2.10185 0.00000 -0.00000 0.00000 0.00000 2.10185 A70 2.10750 0.00000 0.00000 0.00000 0.00000 2.10750 A71 2.07546 -0.00000 -0.00000 -0.00000 -0.00000 2.07545 A72 2.10023 0.00000 0.00000 0.00000 0.00000 2.10023 A73 3.14113 -0.00000 -0.00000 0.00000 -0.00000 3.14113 A74 3.14172 0.00000 0.00004 -0.00003 0.00001 3.14173 D1 -0.01437 -0.00000 0.00000 -0.00004 -0.00003 -0.01440 D2 3.07046 -0.00000 -0.00000 -0.00002 -0.00002 3.07044 D3 0.00515 0.00000 -0.00000 0.00003 0.00003 0.00518 D4 3.13709 0.00000 0.00001 0.00001 0.00002 3.13712 D5 -2.98079 -0.00000 -0.00007 0.00002 -0.00005 -2.98084 D6 -0.93743 0.00000 -0.00008 0.00004 -0.00005 -0.93747 D7 1.20793 -0.00000 -0.00007 0.00002 -0.00005 1.20788 D8 0.00350 0.00000 -0.00003 0.00009 0.00005 0.00355 D9 3.13494 0.00000 -0.00000 0.00002 0.00001 3.13495 D10 -0.01218 -0.00000 0.00003 -0.00007 -0.00004 -0.01223 D11 3.13327 -0.00000 0.00001 -0.00002 -0.00001 3.13326 D12 -0.01357 0.00000 -0.00001 0.00001 0.00001 -0.01356 D13 -3.03119 -0.00000 -0.00001 -0.00001 -0.00003 -3.03121 D14 0.00624 -0.00000 0.00002 -0.00006 -0.00004 0.00620 D15 -3.12540 0.00000 -0.00000 0.00001 0.00000 -3.12540 D16 0.01714 0.00000 -0.00002 0.00004 0.00003 0.01716 D17 -3.12810 -0.00000 0.00000 -0.00001 -0.00000 -3.12810 D18 3.02090 0.00000 -0.00001 0.00007 0.00006 3.02096 D19 -0.12434 0.00000 0.00001 0.00002 0.00003 -0.12431 D20 1.72301 0.00000 0.00003 0.00005 0.00007 1.72308 D21 -0.39446 0.00000 0.00004 0.00004 0.00008 -0.39439 D22 -2.47410 0.00000 0.00002 0.00005 0.00007 -2.47403 D23 -1.26783 0.00000 0.00001 0.00002 0.00004 -1.26780 D24 2.89788 0.00000 0.00003 0.00001 0.00004 2.89792 D25 0.81825 0.00000 0.00001 0.00002 0.00003 0.81828 D26 0.01979 0.00000 -0.00000 0.00003 0.00003 0.01982 D27 -3.06712 0.00000 0.00001 0.00001 0.00002 -3.06710 D28 -0.01618 -0.00000 0.00000 -0.00001 -0.00001 -0.01619 D29 3.13172 -0.00000 -0.00000 -0.00002 -0.00003 3.13170 D30 1.18803 0.00000 -0.00002 0.00002 -0.00000 1.18803 D31 -0.88474 -0.00000 -0.00003 0.00002 -0.00001 -0.88475 D32 -2.98485 0.00000 -0.00003 0.00002 -0.00001 -2.98486 D33 -3.00469 0.00000 -0.00003 0.00003 -0.00000 -3.00469 D34 1.20572 -0.00000 -0.00003 0.00002 -0.00001 1.20571 D35 -0.89439 0.00000 -0.00004 0.00003 -0.00001 -0.89439 D36 -0.91347 -0.00000 -0.00002 0.00002 -0.00001 -0.91347 D37 -2.98624 -0.00000 -0.00003 0.00001 -0.00002 -2.98625 D38 1.19684 -0.00000 -0.00003 0.00002 -0.00001 1.19683 D39 -0.08649 -0.00000 -0.00000 0.00002 0.00002 -0.08647 D40 -3.10421 -0.00000 0.00001 0.00000 0.00001 -3.10420 D41 1.90797 0.00000 -0.00001 0.00004 0.00003 1.90800 D42 -1.10976 0.00000 0.00000 0.00002 0.00002 -1.10973 D43 -2.25962 0.00000 -0.00001 0.00004 0.00003 -2.25959 D44 1.00584 0.00000 0.00001 0.00001 0.00003 1.00586 D45 0.20920 0.00000 0.00000 0.00006 0.00006 0.20926 D46 -2.95615 0.00000 0.00001 0.00005 0.00005 -2.95610 D47 -1.81689 0.00000 0.00001 0.00005 0.00006 -1.81684 D48 1.30094 0.00000 0.00001 0.00004 0.00005 1.30099 D49 2.37256 0.00000 0.00002 0.00004 0.00006 2.37262 D50 -0.79280 0.00000 0.00002 0.00003 0.00005 -0.79275 D51 -3.03896 0.00000 0.00001 -0.00000 0.00001 -3.03895 D52 0.04276 0.00000 0.00000 0.00000 0.00000 0.04276 D53 -0.01759 0.00000 -0.00001 0.00002 0.00001 -0.01757 D54 3.06413 0.00000 -0.00001 0.00002 0.00001 3.06414 D55 -0.00964 -0.00000 -0.00001 -0.00002 -0.00003 -0.00967 D56 3.06878 0.00000 -0.00003 0.00002 -0.00001 3.06876 D57 -3.02893 -0.00000 0.00001 -0.00005 -0.00003 -3.02897 D58 0.04949 -0.00000 -0.00001 -0.00000 -0.00002 0.04947 D59 -3.13852 0.00000 -0.00000 0.00001 0.00001 -3.13851 D60 -0.03830 -0.00000 0.00002 -0.00002 -0.00000 -0.03830 D61 0.06134 0.00000 0.00001 0.00000 0.00001 0.06136 D62 -3.12163 -0.00000 0.00003 -0.00003 0.00000 -3.12162 D63 -3.12126 -0.00000 0.00001 -0.00002 -0.00002 -3.12128 D64 0.06184 -0.00000 -0.00001 -0.00001 -0.00002 0.06182 D65 0.06216 0.00000 -0.00001 0.00001 -0.00001 0.06215 D66 -3.03793 0.00000 -0.00003 0.00002 -0.00001 -3.03794 D67 -0.03000 0.00000 -0.00001 0.00001 0.00000 -0.03000 D68 3.06808 -0.00000 0.00001 -0.00000 0.00001 3.06809 D69 3.05147 0.00000 -0.00001 0.00003 0.00003 3.05149 D70 -0.02541 -0.00000 0.00002 -0.00001 0.00001 -0.02540 D71 0.03537 -0.00000 -0.00000 -0.00002 -0.00002 0.03535 D72 3.11520 -0.00000 -0.00001 0.00000 -0.00001 3.11519 D73 -3.08288 -0.00000 -0.00001 -0.00001 -0.00002 -3.08289 D74 -0.00305 -0.00000 -0.00002 0.00001 -0.00000 -0.00306 D75 0.00498 -0.00000 0.00000 -0.00002 -0.00002 0.00497 D76 3.13992 0.00000 0.00001 -0.00001 0.00000 3.13992 D77 -3.12604 0.00000 -0.00001 0.00000 -0.00001 -3.12605 D78 0.00889 0.00000 -0.00001 0.00001 0.00001 0.00890 D79 -3.09042 -0.00000 -0.00012 -0.00003 -0.00015 -3.09057 D80 0.04852 -0.00000 -0.00011 -0.00003 -0.00015 0.04837 D81 0.05816 -0.00000 -0.00012 -0.00005 -0.00017 0.05800 D82 -3.08609 -0.00000 -0.00012 -0.00005 -0.00017 -3.08625 D83 3.14061 -0.00000 -0.00000 0.00000 -0.00000 3.14061 D84 0.00434 -0.00000 -0.00001 -0.00000 -0.00001 0.00432 D85 0.00166 0.00000 -0.00000 0.00000 -0.00000 0.00166 D86 -3.13461 0.00000 -0.00001 -0.00000 -0.00001 -3.13463 D87 -3.14068 0.00000 0.00000 0.00000 0.00000 -3.14068 D88 0.00114 0.00000 0.00000 0.00000 0.00000 0.00114 D89 -0.00168 -0.00000 0.00000 0.00000 0.00000 -0.00168 D90 3.14014 -0.00000 0.00000 0.00000 0.00000 3.14015 D91 -0.00067 -0.00000 0.00000 -0.00000 0.00000 -0.00067 D92 -3.14029 -0.00000 -0.00000 -0.00000 -0.00000 -3.14030 D93 3.13569 -0.00000 0.00001 0.00000 0.00001 3.13570 D94 -0.00393 -0.00000 0.00001 0.00000 0.00001 -0.00392 D95 -0.00032 -0.00000 -0.00000 0.00000 0.00000 -0.00032 D96 -3.14058 -0.00000 -0.00000 0.00000 -0.00000 -3.14058 D97 3.13931 0.00000 0.00000 0.00000 0.00000 3.13932 D98 -0.00095 -0.00000 0.00000 0.00000 0.00000 -0.00094 D99 0.00030 0.00000 0.00000 -0.00000 0.00000 0.00030 D100 -3.14124 0.00000 0.00000 0.00000 0.00000 -3.14124 D101 3.14056 0.00000 0.00000 -0.00000 0.00000 3.14056 D102 -0.00099 0.00000 0.00000 0.00000 0.00000 -0.00098 D103 0.00071 -0.00000 -0.00000 -0.00000 -0.00000 0.00071 D104 -3.14112 -0.00000 -0.00000 -0.00000 -0.00000 -3.14112 D105 -3.14093 -0.00000 -0.00000 -0.00000 -0.00000 -3.14093 D106 0.00043 -0.00000 -0.00000 -0.00000 -0.00000 0.00043 Item Value Threshold Converged? Maximum Force 0.000010 0.000002 NO RMS Force 0.000001 0.000001 NO Maximum Displacement 0.000385 0.000006 NO RMS Displacement 0.000083 0.000004 NO Predicted change in Energy=-9.709664D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.182387 5.355492 7.776777 2 9 0 0.038747 7.365446 1.075723 3 9 0 2.833926 10.168712 4.824920 4 8 0 2.572676 5.935363 5.053832 5 1 0 1.622533 5.756029 5.051834 6 7 0 4.939716 6.172379 1.644067 7 7 0 4.794046 8.217143 2.632685 8 7 0 4.642368 7.222646 3.550525 9 7 0 1.776987 7.735740 8.788364 10 7 0 0.072829 9.101886 16.076963 11 6 0 4.972474 7.526771 1.516041 12 6 0 4.720017 6.020929 2.938742 13 6 0 4.284229 7.530535 4.913683 14 6 0 2.765797 7.335397 5.158749 15 6 0 1.975184 8.100090 4.050464 16 6 0 1.292980 7.382858 3.065951 17 6 0 0.697709 8.071872 2.017830 18 6 0 0.722493 9.466346 1.942520 19 6 0 1.426192 10.151164 2.909220 20 6 0 2.050267 9.487333 3.930036 21 6 0 2.376789 7.854260 6.485244 22 6 0 2.092219 7.134684 7.628825 23 6 0 1.809775 5.510745 9.419586 24 6 0 1.629134 6.850541 9.788573 25 6 0 1.295973 7.313409 11.138536 26 6 0 1.194650 6.420062 12.215307 27 6 0 0.880071 6.874222 13.484905 28 6 0 0.660143 8.243321 13.701168 29 6 0 0.760292 9.145872 12.630462 30 6 0 1.075351 8.680528 11.365728 31 6 0 0.337414 8.715248 15.006209 32 1 0 5.142058 8.025152 0.571523 33 1 0 4.614213 5.090467 3.477219 34 1 0 1.262224 6.300110 3.068528 35 1 0 0.157459 9.959055 1.152953 36 1 0 2.322784 8.932060 6.597228 37 1 0 1.728294 4.632213 10.045147 38 1 0 1.366740 5.358717 12.068295 39 1 0 0.804443 6.178559 14.313342 40 1 0 0.590221 10.203607 12.800014 41 1 0 1.155366 9.370113 10.532605 42 1 0 4.570819 8.562462 5.107870 43 1 0 4.825012 6.866458 5.592809 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.317051 0.000000 3 F 5.683754 5.452320 0.000000 4 O 2.811228 4.928619 4.247576 0.000000 5 H 2.810548 4.572533 4.581565 0.966921 0.000000 6 N 6.773500 5.076014 5.524749 4.157590 4.773880 7 N 6.439836 5.075666 3.529390 4.000370 4.686988 8 N 5.234403 5.228610 3.684270 2.863679 3.677540 9 N 2.617869 7.914759 4.769210 4.221517 4.231402 10 N 9.347662 15.101443 11.634872 11.738207 11.625395 11 C 7.189983 4.955963 4.743619 4.561533 5.182612 12 C 5.503540 5.214677 4.931441 3.015295 3.758954 13 C 4.164836 5.725497 3.011850 2.343850 3.201966 14 C 3.333836 4.910071 2.853727 1.417180 1.952661 15 C 4.632619 3.624717 2.369898 2.459631 2.573272 16 C 5.205107 2.352533 3.637234 2.772099 2.588225 17 C 6.538231 1.349382 4.103647 4.159024 3.927291 18 C 7.284845 2.373315 3.641386 5.056805 4.923856 19 C 6.874839 3.612055 2.377378 4.866905 4.893522 20 C 5.646856 4.086039 1.370845 3.761957 3.919696 21 C 2.819521 5.913399 2.884846 2.401974 2.650687 22 C 1.787609 6.871181 4.197302 2.880937 2.960097 23 C 1.691675 8.729061 6.622424 4.452204 4.378639 24 C 2.566824 8.871765 6.090947 4.913816 4.861552 25 C 3.990062 10.141180 7.097874 6.368093 6.291265 26 C 4.670062 11.239225 8.447333 7.308940 7.206897 27 C 6.048578 12.447366 9.469243 8.650397 8.539221 28 C 6.764258 12.671174 9.339178 9.152096 9.051176 29 C 6.320411 11.713349 8.140802 8.425997 8.346861 30 C 5.016170 10.425362 6.934656 7.044000 6.979781 31 C 8.182700 13.998915 10.583184 10.572321 10.464134 32 H 8.234223 5.170418 5.292798 5.573154 6.132632 33 H 4.946738 5.646025 5.547458 2.714302 3.445655 34 H 4.889439 2.569651 4.530038 2.406607 2.087906 35 H 8.316741 2.597473 4.548711 6.102477 5.917191 36 H 3.768673 6.177226 2.220732 3.380046 3.600801 37 H 2.423805 9.527627 7.689344 5.227275 5.119308 38 H 4.368342 11.252873 8.817889 7.140692 7.032354 39 H 6.730740 13.312759 10.491439 9.429969 9.307165 40 H 7.160456 12.075524 8.284779 9.063739 8.993381 41 H 4.976600 9.731297 6.002749 6.619912 6.581694 42 H 4.807528 6.183101 2.382625 3.301083 4.070823 43 H 3.746492 6.600105 3.931789 2.496088 3.432431 6 7 8 9 10 6 N 0.000000 7 N 2.275883 0.000000 8 N 2.196829 1.361785 0.000000 9 N 7.967931 6.872174 5.992381 0.000000 10 N 15.510548 14.276599 13.465655 7.608823 0.000000 11 C 1.360823 1.324894 2.083408 7.946162 15.443703 12 C 1.321888 2.218672 1.350716 6.769053 14.272403 13 C 3.600645 2.436041 1.442657 4.619688 12.034278 14 C 4.293195 3.357420 2.473987 3.783137 11.383319 15 C 4.277296 3.157496 2.851967 4.756020 12.217170 16 C 4.097035 3.625082 3.388049 5.753676 13.180677 17 C 4.662874 4.144771 4.316326 6.864252 14.110657 18 C 5.359501 4.314438 4.794297 7.139505 14.154058 19 C 5.456757 3.893501 4.396734 6.365662 13.278630 20 C 4.956156 3.290110 3.462921 5.171664 12.312866 21 C 5.730123 4.562568 3.760898 2.382891 9.943132 22 C 6.697133 5.782128 4.810771 1.343566 8.906114 23 C 8.407912 7.892559 6.737957 2.313032 7.761053 24 C 8.817757 7.942984 6.937671 1.343821 6.858169 25 C 10.233463 9.241361 8.293642 2.435785 5.392846 26 C 11.217753 10.392873 9.359986 3.716728 4.833534 27 C 12.537095 11.614359 10.628650 4.858413 3.511821 28 C 12.960603 11.815293 10.951504 5.063657 2.593545 29 C 12.124773 10.820779 10.060545 4.217092 3.514670 30 C 10.758012 9.503129 8.713577 2.833324 4.835114 31 C 14.359465 13.161071 12.328552 6.457044 1.168763 32 H 2.150363 2.099134 3.125406 8.883915 16.348551 33 H 2.153354 3.243713 2.133625 6.576897 13.981030 34 H 3.945802 4.042121 3.536773 5.919673 13.359790 35 H 6.119648 5.169314 5.775006 8.115756 14.948846 36 H 6.244836 4.726082 4.193443 2.555416 9.744563 37 H 9.124883 8.786077 7.575109 3.348694 7.687740 38 H 11.049558 10.437804 9.314310 4.071423 5.635152 39 H 13.327080 12.510416 11.474233 5.822031 3.491627 40 H 12.634242 11.180017 10.528964 4.857172 3.495694 41 H 10.176096 8.773715 8.094457 2.469811 5.655416 42 H 4.224513 2.509107 2.055614 4.694145 11.867767 43 H 4.010919 3.253866 2.081143 4.500853 11.725948 11 12 13 14 15 11 C 0.000000 12 C 2.086953 0.000000 13 C 3.466651 2.523731 0.000000 14 C 4.263258 3.236546 1.550411 0.000000 15 C 3.966830 3.618417 2.530065 1.561448 0.000000 16 C 3.995199 3.689934 3.519019 2.559540 1.396098 17 C 4.338496 4.607972 4.641352 3.832069 2.400904 18 C 4.691073 5.370619 5.026046 4.365794 2.807012 19 C 4.626500 5.282897 4.365083 3.844927 2.410547 20 C 4.267373 4.486222 3.128451 2.579253 1.394483 21 C 5.615853 4.629200 2.492574 1.476528 2.479893 22 C 6.768731 5.490232 3.511922 2.568125 3.708149 23 C 8.748317 7.122579 5.523191 4.732660 5.963182 24 C 8.948184 7.560555 5.592537 4.791906 5.882773 25 C 10.303135 8.979488 6.908373 6.157818 7.163865 26 C 11.400485 9.931877 8.005770 7.287068 8.372359 27 C 12.665990 11.255881 9.245804 8.549476 9.576571 28 C 12.945538 11.715435 9.532153 8.844831 9.740941 29 C 11.995596 10.925847 8.635747 7.945211 8.728459 30 C 10.655283 9.558826 7.297141 6.572182 7.393220 31 C 14.313662 13.118321 10.901375 10.235894 11.094552 32 H 1.081322 3.130297 4.453636 5.212008 4.705076 33 H 3.148038 1.080236 2.850658 3.359151 4.043626 34 H 4.204862 3.471472 3.748474 2.775171 2.170815 35 H 5.406682 6.286081 6.088599 5.452835 3.893000 36 H 5.900352 5.254135 2.940385 2.194269 2.701668 37 H 9.573339 7.834534 6.423783 5.679833 6.929888 38 H 11.360098 9.748422 8.026020 7.321643 8.495348 39 H 13.526311 12.030715 10.113869 9.433545 10.506645 40 H 12.397486 11.480188 9.109623 8.446816 9.104809 41 H 9.963266 9.032748 6.689254 5.967570 6.656066 42 H 3.759684 3.344663 1.088446 2.183205 2.840637 43 H 4.132529 2.787475 1.093003 2.156080 3.467304 16 17 18 19 20 16 C 0.000000 17 C 1.388397 0.000000 18 C 2.434846 1.396726 0.000000 19 C 2.775938 2.376704 1.377925 0.000000 20 C 2.397696 2.736691 2.390323 1.368286 0.000000 21 C 3.617793 4.777495 5.096259 4.355152 3.050021 22 C 4.638986 5.857153 6.296575 5.640692 4.383806 23 C 6.643836 7.910883 8.528509 8.004092 6.782791 24 C 6.752037 7.921089 8.320155 7.632876 6.438360 25 C 8.072884 9.171722 9.462068 8.705829 7.566861 26 C 9.200400 10.342339 10.725340 10.028858 8.876145 27 C 10.439531 11.530891 11.830917 11.085203 9.974630 28 C 10.688719 11.684657 11.822245 10.986029 9.947614 29 C 9.740218 10.667022 10.692813 9.795743 8.802162 30 C 8.403428 9.375301 9.462498 8.590599 7.542607 31 C 12.052308 13.009295 13.090929 12.230472 11.234394 32 H 4.631428 4.673995 4.846569 4.877747 4.793408 33 H 4.056450 5.133965 6.053850 6.008058 5.109921 34 H 1.083187 2.135834 3.403564 3.857834 3.394348 35 H 3.403787 2.145074 1.088781 2.175101 3.393735 36 H 3.991296 4.934743 4.951030 3.986414 2.737975 37 H 7.514300 8.793815 9.488573 9.026158 7.814757 38 H 9.227393 10.431714 10.946186 10.337298 9.151171 39 H 11.322226 12.440887 12.800527 12.092236 10.968734 40 H 10.158862 10.991422 10.883301 9.926198 9.017833 41 H 7.727810 8.625328 8.601523 7.668076 6.663971 42 H 4.037962 4.978957 5.064194 4.152917 2.931871 43 H 4.373435 5.591792 6.075746 5.435340 4.163293 21 22 23 24 25 21 C 0.000000 22 C 1.380778 0.000000 23 C 3.797886 2.433881 0.000000 24 C 3.532481 2.227038 1.401369 0.000000 25 C 4.807683 3.603335 2.543301 1.465484 0.000000 26 C 6.023953 4.727805 3.003546 2.502624 1.402772 27 C 7.224674 5.985886 4.387510 3.771542 2.423078 28 C 7.427503 6.336661 5.207741 4.264643 2.799303 29 C 6.484214 5.552953 4.962387 3.754965 2.422956 30 C 5.118162 4.169904 3.791354 2.478496 1.403319 31 C 8.803818 7.746182 6.606591 5.689412 4.224084 32 H 6.530545 7.739507 9.783383 9.933497 11.267685 33 H 4.657556 5.270209 6.584317 7.200121 8.639906 34 H 3.915557 4.709746 6.423305 6.752526 8.133446 35 H 6.147269 7.325113 9.531780 9.295301 10.392667 36 H 1.084947 2.085165 4.464782 3.872797 4.929285 37 H 4.845105 3.497629 1.081565 2.235317 2.927663 38 H 6.198258 4.836246 2.689805 2.737064 2.165705 39 H 8.158393 6.874250 5.040389 4.648141 3.407181 40 H 6.970480 6.198023 5.910800 4.625059 3.407615 41 H 4.491194 3.782431 4.069617 2.669510 2.148710 42 H 2.685605 3.812771 5.960472 5.787327 6.975219 43 H 2.786752 3.418400 5.057058 5.274307 6.588548 26 27 28 29 30 26 C 0.000000 27 C 1.384594 0.000000 28 C 2.412002 1.403414 0.000000 29 C 2.791247 2.429982 1.403936 0.000000 30 C 2.417793 2.791377 2.412017 1.383965 0.000000 31 C 3.713741 2.449127 1.424782 2.451211 3.714682 32 H 12.399035 13.647148 13.875257 12.879205 11.553463 33 H 9.477100 10.829561 11.406327 10.727576 9.361659 34 H 9.147815 10.439184 10.825507 9.989038 8.633935 35 H 11.660871 12.732456 12.674941 11.522062 10.333341 36 H 6.256647 7.331863 7.328349 6.235945 4.935377 37 H 2.861953 4.192616 5.248575 5.290935 4.308029 38 H 1.085210 2.130819 3.389173 3.876384 3.407775 39 H 2.147635 1.084424 2.158431 3.411595 3.875780 40 H 3.875878 3.411436 2.158631 1.084655 2.147626 41 H 3.396444 3.875737 3.399220 2.146479 1.084446 42 H 8.155002 9.308410 9.446692 8.452803 7.168893 43 H 7.565466 8.823140 9.218859 8.440748 7.118806 31 32 33 34 35 31 C 0.000000 32 H 15.228954 0.000000 33 H 12.819816 4.163420 0.000000 34 H 12.214598 4.925842 3.586934 0.000000 35 H 13.910146 5.378129 6.997715 4.275256 0.000000 36 H 8.642897 6.714158 5.453709 4.528098 5.948402 37 H 6.574030 10.626165 7.188616 7.188345 10.483982 38 H 4.577899 12.391072 9.188287 9.049472 11.906728 39 H 2.670763 14.527988 11.537758 11.254785 13.707903 40 H 2.673279 13.228791 11.368871 10.506698 11.657664 41 H 4.594674 10.813224 8.947484 8.071480 9.450955 42 H 10.766717 4.603636 3.836099 4.497105 6.088481 43 H 10.590971 5.162985 2.770253 4.402977 7.145805 36 37 38 39 40 36 H 0.000000 37 H 5.543487 0.000000 38 H 6.604194 2.179830 0.000000 39 H 8.332200 4.632729 2.455312 0.000000 40 H 6.564538 6.318618 4.960983 4.305469 0.000000 41 H 4.128190 4.797245 4.300502 4.960155 2.480977 42 H 2.721847 6.921235 8.305276 10.227869 8.815192 43 H 3.396574 5.865562 7.494320 9.627351 9.000768 41 42 43 41 H 0.000000 42 H 6.461066 0.000000 43 H 6.643506 1.782191 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): 0.3451919 0.0570177 0.0542888 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 2809.5255508602 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 : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ 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-32963.chk" B after Tr= 0.000081 -0.000041 0.000016 Rot= 1.000000 0.000001 -0.000000 -0.000003 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37044588. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2152. Iteration 1 A*A^-1 deviation from orthogonality is 1.71D-15 for 1745 584. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2152. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 3235 1113. Error on total polarization charges = 0.00866 SCF Done: E(RM06L) = -1754.61364903 A.U. after 7 cycles NFock= 7 Conv=0.23D-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 0.000000305 -0.000000436 0.000002703 2 9 0.000002328 -0.000000988 0.000000021 3 9 0.000002942 0.000000456 0.000001669 4 8 -0.000000850 -0.000001879 -0.000000756 5 1 0.000001381 -0.000000037 -0.000000012 6 7 -0.000002554 -0.000001439 0.000000925 7 7 0.000000398 -0.000002069 -0.000000091 8 7 -0.000001274 -0.000001512 0.000002254 9 7 0.000000241 -0.000000214 -0.000000920 10 7 -0.000003220 0.000002975 -0.000000741 11 6 0.000005782 -0.000000913 0.000000186 12 6 0.000004540 -0.000002278 0.000001137 13 6 0.000001342 -0.000001896 0.000001099 14 6 0.000000504 0.000002446 -0.000000140 15 6 0.000002949 -0.000003504 0.000002166 16 6 0.000001486 0.000000142 -0.000001231 17 6 0.000001082 -0.000002188 -0.000002086 18 6 0.000001633 -0.000000698 -0.000001133 19 6 0.000003147 -0.000000551 0.000000531 20 6 -0.000001857 -0.000001288 -0.000004301 21 6 -0.000000800 -0.000000000 -0.000000313 22 6 -0.000000475 0.000001674 -0.000000252 23 6 -0.000001948 0.000000335 -0.000000108 24 6 -0.000000923 0.000001032 0.000001008 25 6 -0.000001555 0.000001167 0.000000231 26 6 -0.000001633 0.000000848 -0.000000786 27 6 -0.000002536 0.000001987 0.000000919 28 6 -0.000002452 0.000001768 -0.000000488 29 6 -0.000001796 0.000002622 -0.000001201 30 6 -0.000001315 0.000001444 -0.000000920 31 6 -0.000001951 0.000002066 -0.000001490 32 1 0.000002030 -0.000002261 0.000001098 33 1 0.000000595 -0.000000631 0.000001836 34 1 0.000001025 -0.000000786 0.000000671 35 1 0.000002183 -0.000001817 -0.000001205 36 1 -0.000000021 -0.000000298 -0.000000548 37 1 -0.000001782 0.000001229 0.000000325 38 1 -0.000002181 0.000002100 0.000000637 39 1 -0.000002733 0.000002473 -0.000000408 40 1 -0.000001574 0.000001402 -0.000001306 41 1 -0.000000994 0.000000935 -0.000000605 42 1 0.000000330 -0.000001327 0.000000005 43 1 0.000000202 -0.000000093 0.000001618 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005782 RMS 0.000001675 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000003016 RMS 0.000000598 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= -8.61D-10 DEPred=-9.71D-10 R= 8.87D-01 Trust test= 8.87D-01 RLast= 4.20D-04 DXMaxT set to 3.46D-01 ITU= 0 0 0 0 0 0 0 0 1 1 1 0 1 0 -1 1 0 Eigenvalues --- 0.00195 0.00516 0.00650 0.00996 0.01136 Eigenvalues --- 0.01253 0.01522 0.01581 0.01637 0.01798 Eigenvalues --- 0.01806 0.01829 0.02006 0.02041 0.02049 Eigenvalues --- 0.02081 0.02120 0.02127 0.02169 0.02172 Eigenvalues --- 0.02183 0.02193 0.02206 0.02212 0.02233 Eigenvalues --- 0.02245 0.02281 0.02294 0.02364 0.02449 Eigenvalues --- 0.02467 0.02476 0.03437 0.03903 0.05075 Eigenvalues --- 0.05392 0.05559 0.06266 0.07039 0.07522 Eigenvalues --- 0.08420 0.08473 0.09233 0.12707 0.13870 Eigenvalues --- 0.15399 0.15846 0.15948 0.15989 0.16001 Eigenvalues --- 0.16004 0.16008 0.16024 0.16046 0.16160 Eigenvalues --- 0.16531 0.17432 0.20381 0.22061 0.22832 Eigenvalues --- 0.22974 0.23239 0.23310 0.23642 0.23808 Eigenvalues --- 0.24018 0.24292 0.24555 0.24933 0.24951 Eigenvalues --- 0.25004 0.25086 0.25649 0.25937 0.26084 Eigenvalues --- 0.26472 0.29569 0.32291 0.33191 0.34122 Eigenvalues --- 0.34304 0.34784 0.34862 0.35032 0.35066 Eigenvalues --- 0.35142 0.35187 0.35290 0.35455 0.35622 Eigenvalues --- 0.35801 0.36179 0.37281 0.37928 0.39698 Eigenvalues --- 0.40261 0.41210 0.41466 0.41981 0.42284 Eigenvalues --- 0.43508 0.43941 0.44473 0.44753 0.45300 Eigenvalues --- 0.45688 0.46359 0.46656 0.46724 0.48796 Eigenvalues --- 0.49003 0.50733 0.51026 0.51232 0.52412 Eigenvalues --- 0.53235 0.54672 0.54813 0.55040 0.56017 Eigenvalues --- 0.58906 0.65618 1.22466 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 17 16 15 14 13 12 11 10 9 8 RFO step: Lambda=-3.70197430D-10. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.94525037D-03 Quartic linear search produced a step of -0.11046. Iteration 1 RMS(Cart)= 0.00004720 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 3.37809 0.00000 -0.00000 0.00001 0.00001 3.37810 R2 3.19680 -0.00000 -0.00000 0.00000 0.00000 3.19680 R3 2.54996 -0.00000 0.00000 -0.00000 -0.00000 2.54996 R4 2.59052 0.00000 -0.00000 0.00002 0.00002 2.59054 R5 1.82722 -0.00000 0.00000 -0.00000 -0.00000 1.82721 R6 2.67808 0.00000 -0.00000 0.00000 0.00000 2.67808 R7 2.57158 0.00000 0.00000 -0.00000 -0.00000 2.57158 R8 2.49801 0.00000 0.00000 -0.00000 -0.00000 2.49800 R9 2.57340 0.00000 0.00000 -0.00000 -0.00000 2.57340 R10 2.50369 -0.00000 -0.00000 0.00000 0.00000 2.50369 R11 2.55248 0.00000 -0.00000 0.00000 0.00000 2.55249 R12 2.72623 0.00000 0.00000 -0.00000 -0.00000 2.72622 R13 2.53897 -0.00000 0.00000 0.00000 0.00000 2.53897 R14 2.53945 0.00000 0.00000 -0.00000 -0.00000 2.53945 R15 2.20864 0.00000 -0.00000 0.00000 0.00000 2.20864 R16 2.04340 -0.00000 0.00000 -0.00000 -0.00000 2.04340 R17 2.04135 -0.00000 0.00000 -0.00000 -0.00000 2.04135 R18 2.92985 -0.00000 -0.00000 0.00001 0.00001 2.92986 R19 2.05686 -0.00000 0.00000 -0.00000 -0.00000 2.05686 R20 2.06548 -0.00000 0.00000 -0.00000 -0.00000 2.06547 R21 2.95071 -0.00000 -0.00000 -0.00000 -0.00000 2.95070 R22 2.79023 0.00000 -0.00000 0.00000 0.00000 2.79024 R23 2.63824 -0.00000 0.00000 -0.00000 -0.00000 2.63824 R24 2.63519 0.00000 0.00000 -0.00000 0.00000 2.63519 R25 2.62369 0.00000 -0.00000 0.00000 0.00000 2.62369 R26 2.04693 -0.00000 0.00000 -0.00000 -0.00000 2.04693 R27 2.63943 0.00000 -0.00000 0.00000 0.00000 2.63943 R28 2.60390 0.00000 -0.00000 0.00000 0.00000 2.60390 R29 2.05750 -0.00000 0.00000 -0.00000 -0.00000 2.05750 R30 2.58569 -0.00000 0.00000 -0.00001 -0.00001 2.58568 R31 2.60929 0.00000 0.00000 -0.00000 -0.00000 2.60929 R32 2.05025 -0.00000 0.00000 -0.00000 -0.00000 2.05025 R33 2.64820 -0.00000 0.00000 -0.00000 -0.00000 2.64820 R34 2.04386 -0.00000 0.00000 -0.00000 -0.00000 2.04386 R35 2.76936 0.00000 -0.00000 0.00000 0.00000 2.76937 R36 2.65086 0.00000 0.00000 -0.00000 -0.00000 2.65086 R37 2.65189 -0.00000 -0.00000 0.00000 0.00000 2.65189 R38 2.61650 0.00000 0.00000 -0.00000 -0.00000 2.61650 R39 2.05075 -0.00000 0.00000 -0.00000 -0.00000 2.05075 R40 2.65207 -0.00000 -0.00000 0.00000 0.00000 2.65207 R41 2.04926 -0.00000 0.00000 -0.00000 -0.00000 2.04926 R42 2.65305 0.00000 -0.00000 0.00000 0.00000 2.65306 R43 2.69245 -0.00000 0.00000 -0.00000 -0.00000 2.69244 R44 2.61532 -0.00000 0.00000 -0.00000 -0.00000 2.61531 R45 2.04970 -0.00000 0.00000 -0.00000 -0.00000 2.04970 R46 2.04931 -0.00000 0.00000 -0.00000 -0.00000 2.04930 A1 1.54872 0.00000 0.00000 -0.00000 0.00000 1.54872 A2 1.89366 -0.00000 -0.00000 0.00001 0.00001 1.89367 A3 1.78255 0.00000 0.00000 0.00000 0.00000 1.78255 A4 1.77473 0.00000 -0.00000 0.00000 0.00000 1.77473 A5 1.91564 -0.00000 0.00000 -0.00000 -0.00000 1.91564 A6 2.10441 -0.00000 0.00000 -0.00000 -0.00000 2.10441 A7 2.25508 0.00000 -0.00000 0.00001 0.00001 2.25509 A8 1.95356 0.00000 0.00000 0.00000 0.00000 1.95356 A9 2.02203 -0.00000 -0.00000 -0.00000 -0.00000 2.02203 A10 2.14680 0.00000 -0.00000 0.00000 0.00000 2.14680 A11 2.11431 0.00000 0.00000 -0.00000 -0.00000 2.11431 A12 1.92968 0.00000 -0.00000 0.00000 0.00000 1.92968 A13 2.21828 0.00000 0.00000 0.00000 0.00000 2.21828 A14 2.13522 -0.00000 0.00000 -0.00000 -0.00000 2.13521 A15 1.94510 -0.00000 -0.00000 -0.00000 -0.00000 1.94509 A16 1.88131 -0.00000 -0.00000 -0.00000 -0.00000 1.88131 A17 1.91199 0.00000 -0.00000 0.00001 0.00001 1.91200 A18 1.92730 0.00000 0.00000 -0.00001 -0.00001 1.92729 A19 1.88586 0.00000 0.00000 -0.00000 -0.00000 1.88586 A20 1.91229 -0.00000 -0.00000 0.00000 0.00000 1.91229 A21 1.81945 -0.00000 -0.00000 -0.00000 -0.00000 1.81945 A22 1.94149 -0.00000 -0.00000 -0.00000 -0.00000 1.94149 A23 1.95818 0.00000 0.00000 0.00000 0.00000 1.95818 A24 1.89870 -0.00000 -0.00000 -0.00000 -0.00000 1.89870 A25 1.93457 -0.00000 -0.00000 0.00000 0.00000 1.93457 A26 1.90939 -0.00000 0.00000 -0.00000 -0.00000 1.90939 A27 2.09019 0.00000 -0.00000 0.00000 0.00000 2.09019 A28 2.11908 -0.00000 -0.00000 0.00000 0.00000 2.11908 A29 2.06745 -0.00000 0.00000 -0.00000 -0.00000 2.06744 A30 2.07935 0.00000 0.00000 0.00000 0.00000 2.07935 A31 2.12437 -0.00000 0.00000 -0.00001 -0.00001 2.12436 A32 2.07794 0.00000 -0.00000 0.00001 0.00001 2.07795 A33 2.06762 0.00000 -0.00000 0.00000 0.00000 2.06762 A34 2.08713 0.00000 0.00000 -0.00000 -0.00000 2.08713 A35 2.12770 -0.00000 -0.00000 -0.00000 -0.00000 2.12770 A36 2.05717 0.00000 -0.00000 0.00000 0.00000 2.05717 A37 2.07338 -0.00000 0.00000 -0.00001 -0.00000 2.07338 A38 2.15183 0.00000 -0.00000 0.00000 0.00000 2.15183 A39 2.11205 -0.00000 0.00000 -0.00000 -0.00000 2.11205 A40 2.05881 -0.00000 0.00000 -0.00000 -0.00000 2.05881 A41 2.10204 0.00000 0.00000 -0.00000 -0.00000 2.10204 A42 2.12059 0.00000 -0.00000 0.00001 0.00001 2.12059 A43 2.23347 0.00000 0.00000 -0.00000 -0.00000 2.23347 A44 2.04310 -0.00000 -0.00000 -0.00000 -0.00000 2.04309 A45 2.00640 -0.00000 -0.00000 0.00000 0.00000 2.00641 A46 1.96672 -0.00000 0.00000 -0.00000 -0.00000 1.96671 A47 2.18565 0.00000 0.00000 0.00000 0.00000 2.18565 A48 2.12939 -0.00000 -0.00000 0.00000 -0.00000 2.12939 A49 1.95178 0.00000 -0.00000 -0.00000 -0.00000 1.95178 A50 2.09870 -0.00000 0.00000 0.00000 0.00000 2.09870 A51 2.23266 -0.00000 -0.00000 0.00000 -0.00000 2.23266 A52 2.00382 -0.00000 -0.00000 0.00000 0.00000 2.00382 A53 2.09739 0.00000 -0.00000 0.00000 0.00000 2.09739 A54 2.18196 -0.00000 0.00000 -0.00000 -0.00000 2.18196 A55 2.12042 0.00000 -0.00000 0.00000 0.00000 2.12043 A56 2.08584 -0.00000 0.00000 -0.00000 -0.00000 2.08584 A57 2.07692 0.00000 0.00000 -0.00000 -0.00000 2.07692 A58 2.10757 -0.00000 -0.00000 0.00000 0.00000 2.10757 A59 2.10296 0.00000 -0.00000 0.00000 0.00000 2.10296 A60 2.07264 -0.00000 0.00000 -0.00000 -0.00000 2.07264 A61 2.09081 -0.00000 -0.00000 -0.00000 -0.00000 2.09081 A62 2.10124 0.00000 0.00000 0.00000 0.00000 2.10124 A63 2.09113 0.00000 0.00000 -0.00000 -0.00000 2.09113 A64 2.09261 0.00000 0.00000 0.00000 0.00000 2.09261 A65 2.09413 -0.00000 0.00000 -0.00000 -0.00000 2.09413 A66 2.09644 0.00000 -0.00000 0.00000 0.00000 2.09644 A67 2.09096 -0.00000 0.00000 -0.00000 -0.00000 2.09096 A68 2.09038 0.00000 0.00000 -0.00000 -0.00000 2.09038 A69 2.10185 0.00000 -0.00000 0.00000 0.00000 2.10185 A70 2.10750 0.00000 -0.00000 0.00000 0.00000 2.10750 A71 2.07545 -0.00000 0.00000 -0.00000 -0.00000 2.07545 A72 2.10023 -0.00000 -0.00000 0.00000 0.00000 2.10024 A73 3.14113 0.00000 0.00000 -0.00000 -0.00000 3.14113 A74 3.14173 -0.00000 -0.00000 0.00000 0.00000 3.14173 D1 -0.01440 0.00000 0.00000 0.00002 0.00002 -0.01438 D2 3.07044 0.00000 0.00000 0.00001 0.00001 3.07045 D3 0.00518 -0.00000 -0.00000 -0.00002 -0.00003 0.00515 D4 3.13712 -0.00000 -0.00000 -0.00001 -0.00001 3.13711 D5 -2.98084 0.00000 0.00001 -0.00002 -0.00002 -2.98086 D6 -0.93747 -0.00000 0.00001 -0.00003 -0.00002 -0.93750 D7 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0.00000 -0.00000 0.00003 0.00002 0.81830 D26 0.01982 -0.00000 -0.00000 -0.00001 -0.00001 0.01981 D27 -3.06710 -0.00000 -0.00000 -0.00000 -0.00001 -3.06711 D28 -0.01619 -0.00000 0.00000 -0.00001 -0.00001 -0.01619 D29 3.13170 0.00000 0.00000 -0.00001 -0.00000 3.13169 D30 1.18803 -0.00000 0.00000 -0.00001 -0.00001 1.18802 D31 -0.88475 0.00000 0.00000 -0.00001 -0.00001 -0.88476 D32 -2.98486 0.00000 0.00000 -0.00001 -0.00001 -2.98486 D33 -3.00469 -0.00000 0.00000 -0.00002 -0.00002 -3.00471 D34 1.20571 0.00000 0.00000 -0.00002 -0.00001 1.20570 D35 -0.89439 0.00000 0.00000 -0.00001 -0.00001 -0.89441 D36 -0.91347 -0.00000 0.00000 -0.00002 -0.00002 -0.91349 D37 -2.98625 0.00000 0.00000 -0.00002 -0.00002 -2.98627 D38 1.19683 0.00000 0.00000 -0.00002 -0.00002 1.19681 D39 -0.08647 0.00000 -0.00000 0.00001 0.00001 -0.08646 D40 -3.10420 0.00000 -0.00000 0.00001 0.00001 -3.10419 D41 1.90800 -0.00000 -0.00000 0.00001 0.00000 1.90800 D42 -1.10973 -0.00000 -0.00000 0.00001 0.00000 -1.10973 D43 -2.25959 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3.13932 D98 -0.00094 0.00000 -0.00000 0.00000 0.00000 -0.00094 D99 0.00030 -0.00000 -0.00000 -0.00000 -0.00000 0.00030 D100 -3.14124 -0.00000 -0.00000 0.00000 0.00000 -3.14124 D101 3.14056 -0.00000 -0.00000 -0.00000 -0.00000 3.14056 D102 -0.00098 -0.00000 -0.00000 0.00000 0.00000 -0.00098 D103 0.00071 0.00000 0.00000 -0.00000 0.00000 0.00071 D104 -3.14112 0.00000 0.00000 0.00000 0.00000 -3.14112 D105 -3.14093 0.00000 0.00000 -0.00000 -0.00000 -3.14093 D106 0.00043 -0.00000 0.00000 -0.00000 -0.00000 0.00042 Item Value Threshold Converged? Maximum Force 0.000003 0.000002 NO RMS Force 0.000001 0.000001 YES Maximum Displacement 0.000236 0.000006 NO RMS Displacement 0.000047 0.000004 NO Predicted change in Energy=-4.279068D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.182451 5.355484 7.776802 2 9 0 0.038768 7.365474 1.075669 3 9 0 2.833898 10.168710 4.824933 4 8 0 2.572626 5.935359 5.053808 5 1 0 1.622486 5.756021 5.051809 6 7 0 4.939703 6.172382 1.644082 7 7 0 4.794093 8.217135 2.632724 8 7 0 4.642345 7.222635 3.550548 9 7 0 1.776948 7.735728 8.788359 10 7 0 0.072857 9.101889 16.076973 11 6 0 4.972555 7.526772 1.516079 12 6 0 4.719982 6.020922 2.938751 13 6 0 4.284188 7.530528 4.913699 14 6 0 2.765748 7.335392 5.158739 15 6 0 1.975163 8.100092 4.050443 16 6 0 1.292970 7.382868 3.065917 17 6 0 0.697729 8.071889 2.017783 18 6 0 0.722532 9.466364 1.942473 19 6 0 1.426218 10.151175 2.909189 20 6 0 2.050257 9.487335 3.930017 21 6 0 2.376714 7.854252 6.485230 22 6 0 2.092192 7.134674 7.628822 23 6 0 1.809822 5.510742 9.419607 24 6 0 1.629142 6.850536 9.788581 25 6 0 1.295983 7.313404 11.138546 26 6 0 1.194686 6.420063 12.215324 27 6 0 0.880112 6.874225 13.484922 28 6 0 0.660161 8.243322 13.701177 29 6 0 0.760283 9.145868 12.630465 30 6 0 1.075337 8.680521 11.365731 31 6 0 0.337436 8.715250 15.006219 32 1 0 5.142183 8.025161 0.571574 33 1 0 4.614119 5.090459 3.477212 34 1 0 1.262204 6.300122 3.068503 35 1 0 0.157522 9.959075 1.152891 36 1 0 2.322660 8.932049 6.597201 37 1 0 1.728375 4.632215 10.045178 38 1 0 1.366795 5.358721 12.068319 39 1 0 0.804504 6.178567 14.313364 40 1 0 0.590194 10.203600 12.800011 41 1 0 1.155332 9.370101 10.532602 42 1 0 4.570769 8.562456 5.107881 43 1 0 4.824956 6.866459 5.592843 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.317145 0.000000 3 F 5.683754 5.452326 0.000000 4 O 2.811261 4.928615 4.247577 0.000000 5 H 2.810619 4.572547 4.581574 0.966919 0.000000 6 N 6.773478 5.075995 5.524751 4.157579 4.773876 7 N 6.439818 5.075713 3.529418 4.000383 4.687019 8 N 5.234362 5.228608 3.684277 2.863670 3.677539 9 N 2.617870 7.914793 4.769203 4.221529 4.231419 10 N 9.347662 15.101504 11.634856 11.738225 11.625422 11 C 7.189980 4.956029 4.743649 4.561554 5.182654 12 C 5.503508 5.214658 4.931445 3.015282 3.758945 13 C 4.164789 5.725496 3.011848 2.343851 3.201969 14 C 3.333845 4.910070 2.853728 1.417180 1.952664 15 C 4.632666 3.624716 2.369903 2.459629 2.573283 16 C 5.205180 2.352533 3.637240 2.772095 2.588239 17 C 6.538315 1.349381 4.103653 4.159020 3.927306 18 C 7.284922 2.373315 3.641391 5.056802 4.923873 19 C 6.874896 3.612056 2.377381 4.866904 4.893539 20 C 5.646895 4.086035 1.370853 3.761956 3.919708 21 C 2.819527 5.913396 2.884844 2.401979 2.650685 22 C 1.787613 6.871218 4.197297 2.880950 2.960119 23 C 1.691676 8.729145 6.622419 4.452233 4.378689 24 C 2.566824 8.871825 6.090938 4.913836 4.861586 25 C 3.990063 10.141242 7.097864 6.368113 6.291297 26 C 4.670063 11.239299 8.447322 7.308965 7.206935 27 C 6.048579 12.447439 9.469231 8.650420 8.539256 28 C 6.764260 12.671235 9.339163 9.152116 9.051205 29 C 6.320413 11.713398 8.140787 8.426012 8.346884 30 C 5.016173 10.425411 6.934644 7.044016 6.979806 31 C 8.182700 13.998975 10.583168 10.572339 10.464161 32 H 8.234227 5.170507 5.292829 5.573178 6.132681 33 H 4.946687 5.645966 5.547447 2.714259 3.445606 34 H 4.889506 2.569661 4.530038 2.406593 2.087905 35 H 8.316825 2.597467 4.548717 6.102473 5.917207 36 H 3.768678 6.177187 2.220727 3.380044 3.600783 37 H 2.423806 9.527726 7.689338 5.227305 5.119364 38 H 4.368344 11.252958 8.817881 7.140722 7.032399 39 H 6.730739 13.312838 10.491425 9.429994 9.307203 40 H 7.160457 12.075564 8.284763 9.063751 8.993399 41 H 4.976601 9.731333 6.002737 6.619922 6.581710 42 H 4.807480 6.183084 2.382611 3.301082 4.070823 43 H 3.746406 6.600111 3.931776 2.496097 3.432435 6 7 8 9 10 6 N 0.000000 7 N 2.275881 0.000000 8 N 2.196831 1.361785 0.000000 9 N 7.967921 6.872173 5.992364 0.000000 10 N 15.510531 14.276579 13.465628 7.608825 0.000000 11 C 1.360823 1.324894 2.083411 7.946170 15.443693 12 C 1.321887 2.218671 1.350718 6.769042 14.272386 13 C 3.600647 2.436038 1.442655 4.619670 12.034250 14 C 4.293191 3.357440 2.473986 3.783139 11.383322 15 C 4.277283 3.157530 2.851962 4.756038 12.217192 16 C 4.097018 3.625123 3.388046 5.753703 13.180717 17 C 4.662846 4.144810 4.316318 6.864287 14.110713 18 C 5.359467 4.314467 4.794284 7.139542 14.154117 19 C 5.456727 3.893523 4.396721 6.365693 13.278672 20 C 4.956139 3.290138 3.462915 5.171685 12.312889 21 C 5.730124 4.562588 3.760902 2.382891 9.943133 22 C 6.697122 5.782127 4.810753 1.343566 8.906116 23 C 8.407896 7.892542 6.737924 2.313032 7.761051 24 C 8.817742 7.942971 6.937644 1.343821 6.858170 25 C 10.233449 9.241348 8.293618 2.435788 5.392845 26 C 11.217738 10.392854 9.359958 3.716731 4.833532 27 C 12.537080 11.614339 10.628621 4.858416 3.511819 28 C 12.960588 11.815276 10.951478 5.063659 2.593544 29 C 12.124759 10.820767 10.060523 4.217093 3.514671 30 C 10.758000 9.503120 8.713556 2.833326 4.835113 31 C 14.359448 13.161051 12.328525 6.457045 1.168763 32 H 2.150364 2.099133 3.125407 8.883926 16.348542 33 H 2.153352 3.243710 2.133623 6.576874 13.981009 34 H 3.945795 4.042163 3.536771 5.919686 13.359818 35 H 6.119606 5.169338 5.774989 8.115799 14.948919 36 H 6.244843 4.726115 4.193462 2.555418 9.744565 37 H 9.124865 8.786054 7.575072 3.348692 7.687735 38 H 11.049544 10.437785 9.314281 4.071427 5.635148 39 H 13.327063 12.510393 11.474202 5.822033 3.491624 40 H 12.634228 11.180006 10.528944 4.857173 3.495695 41 H 10.176083 8.773710 8.094439 2.469811 5.655417 42 H 4.224509 2.509088 2.055610 4.694128 11.867737 43 H 4.010938 3.253856 2.081148 4.500812 11.725894 11 12 13 14 15 11 C 0.000000 12 C 2.086953 0.000000 13 C 3.466653 2.523737 0.000000 14 C 4.263284 3.236543 1.550413 0.000000 15 C 3.966870 3.618404 2.530062 1.561446 0.000000 16 C 3.995253 3.689916 3.519018 2.559538 1.396098 17 C 4.338548 4.607947 4.641346 3.832068 2.400904 18 C 4.691110 5.370591 5.026036 4.365792 2.807012 19 C 4.626526 5.282873 4.365071 3.844926 2.410548 20 C 4.267402 4.486208 3.128446 2.579253 1.394483 21 C 5.615879 4.629203 2.492582 1.476530 2.479893 22 C 6.768741 5.490218 3.511900 2.568127 3.708170 23 C 8.748315 7.122557 5.523154 4.732667 5.963220 24 C 8.948183 7.560537 5.592507 4.791909 5.882801 25 C 10.303134 8.979472 6.908345 6.157823 7.163893 26 C 11.400479 9.931859 8.005740 7.287074 8.372390 27 C 12.665982 11.255863 9.245774 8.549481 9.576601 28 C 12.945532 11.715419 9.532126 8.844834 9.740966 29 C 11.995594 10.925833 8.635723 7.945212 8.728479 30 C 10.655284 9.558813 7.297118 6.572185 7.393242 31 C 14.313653 13.118304 10.901347 10.235896 11.094574 32 H 1.081321 3.130296 4.453635 5.212035 4.705121 33 H 3.148037 1.080235 2.850664 3.359126 4.043585 34 H 4.204925 3.471458 3.748471 2.775160 2.170809 35 H 5.406713 6.286047 6.088587 5.452832 3.892999 36 H 5.900385 5.254148 2.940414 2.194268 2.701644 37 H 9.573332 7.834509 6.423743 5.679841 6.929929 38 H 11.360093 9.748404 8.025990 7.321652 8.495384 39 H 13.526300 12.030695 10.113837 9.433550 10.506676 40 H 12.397484 11.480175 9.109601 8.446816 9.104824 41 H 9.963269 9.032735 6.689233 5.967570 6.656082 42 H 3.759669 3.344666 1.088445 2.183202 2.840621 43 H 4.132529 2.787500 1.093002 2.156080 3.467300 16 17 18 19 20 16 C 0.000000 17 C 1.388398 0.000000 18 C 2.434847 1.396727 0.000000 19 C 2.775940 2.376706 1.377926 0.000000 20 C 2.397693 2.736688 2.390319 1.368283 0.000000 21 C 3.617791 4.777494 5.096260 4.355155 3.050025 22 C 4.639015 5.857189 6.296611 5.640722 4.383827 23 C 6.643898 7.910957 8.528580 8.004144 6.782824 24 C 6.752081 7.921145 8.320211 7.632918 6.438387 25 C 8.072929 9.171779 9.462127 8.705873 7.566888 26 C 9.200451 10.342405 10.725406 10.028906 8.876174 27 C 10.439581 11.530956 11.830982 11.085250 9.974658 28 C 10.688761 11.684713 11.822303 10.986071 9.947639 29 C 9.740252 10.667069 10.692862 9.795781 8.802183 30 C 8.403463 9.375349 9.462548 8.590637 7.542630 31 C 12.052348 13.009350 13.090986 12.230513 11.234417 32 H 4.631493 4.674065 4.846622 4.877784 4.793443 33 H 4.056394 5.133904 6.053793 6.008012 5.109886 34 H 1.083186 2.135839 3.403569 3.857836 3.394343 35 H 3.403785 2.145072 1.088780 2.175104 3.393731 36 H 3.991264 4.934709 4.950999 3.986390 2.737958 37 H 7.514370 8.793899 9.488653 9.026215 7.814793 38 H 9.227452 10.431788 10.946258 10.337350 9.151204 39 H 11.322279 12.440956 12.800596 12.092285 10.968762 40 H 10.158889 10.991461 10.883344 9.926231 9.017850 41 H 7.727835 8.625364 8.601564 7.668109 6.663991 42 H 4.037947 4.978937 5.064167 4.152888 2.931850 43 H 4.373438 5.591791 6.075738 5.435327 4.163284 21 22 23 24 25 21 C 0.000000 22 C 1.380778 0.000000 23 C 3.797890 2.433885 0.000000 24 C 3.532483 2.227040 1.401369 0.000000 25 C 4.807686 3.603339 2.543299 1.465486 0.000000 26 C 6.023957 4.727809 3.003546 2.502627 1.402772 27 C 7.224677 5.985890 4.387509 3.771544 2.423078 28 C 7.427505 6.336664 5.207740 4.264644 2.799303 29 C 6.484214 5.552955 4.962386 3.754966 2.422957 30 C 5.118163 4.169907 3.791355 2.478498 1.403320 31 C 8.803818 7.746184 6.606589 5.689412 4.224083 32 H 6.530571 7.739520 9.783385 9.933499 11.267686 33 H 4.657543 5.270180 6.584283 7.200093 8.639881 34 H 3.915543 4.709763 6.423358 6.752558 8.133478 35 H 6.147271 7.325154 9.531861 9.295366 10.392737 36 H 1.084946 2.085166 4.464787 3.872799 4.929290 37 H 4.845110 3.497633 1.081564 2.235315 2.927659 38 H 6.198265 4.836253 2.689806 2.737068 2.165705 39 H 8.158396 6.874254 5.040387 4.648143 3.407180 40 H 6.970477 6.198024 5.910799 4.625059 3.407615 41 H 4.491190 3.782430 4.069615 2.669508 2.148709 42 H 2.685614 3.812749 5.960434 5.787295 6.975190 43 H 2.786751 3.418356 5.056988 5.274249 6.588493 26 27 28 29 30 26 C 0.000000 27 C 1.384594 0.000000 28 C 2.412002 1.403414 0.000000 29 C 2.791248 2.429983 1.403937 0.000000 30 C 2.417794 2.791378 2.412017 1.383964 0.000000 31 C 3.713739 2.449125 1.424780 2.451211 3.714681 32 H 12.399031 13.647141 13.875251 12.879203 11.553465 33 H 9.477076 10.829538 11.406305 10.727555 9.361638 34 H 9.147856 10.439222 10.825536 9.989059 8.633957 35 H 11.660949 12.732534 12.675013 11.522123 10.333402 36 H 6.256653 7.331868 7.328351 6.235945 4.935379 37 H 2.861949 4.192612 5.248572 5.290933 4.308027 38 H 1.085209 2.130816 3.389172 3.876383 3.407776 39 H 2.147634 1.084423 2.158430 3.411595 3.875779 40 H 3.875878 3.411436 2.158631 1.084654 2.147625 41 H 3.396443 3.875736 3.399219 2.146479 1.084445 42 H 8.154969 9.308377 9.446663 8.452777 7.168868 43 H 7.565407 8.823082 9.218805 8.440699 7.118757 31 32 33 34 35 31 C 0.000000 32 H 15.228945 0.000000 33 H 12.819794 4.163419 0.000000 34 H 12.214626 4.925917 3.586873 0.000000 35 H 13.910218 5.378178 6.997653 4.275258 0.000000 36 H 8.642898 6.714189 5.453708 4.528059 5.948371 37 H 6.574025 10.626163 7.188580 7.188408 10.484073 38 H 4.577895 12.391069 9.188264 9.049522 11.906812 39 H 2.670761 14.527978 11.537735 11.254827 13.707986 40 H 2.673279 13.228790 11.368851 10.506712 11.657719 41 H 4.594673 10.813229 8.947462 8.071491 9.451006 42 H 10.766686 4.603616 3.836108 4.497090 6.088452 43 H 10.590916 5.162980 2.770293 4.402980 7.145795 36 37 38 39 40 36 H 0.000000 37 H 5.543491 0.000000 38 H 6.604202 2.179828 0.000000 39 H 8.332205 4.632726 2.455309 0.000000 40 H 6.564537 6.318615 4.960982 4.305469 0.000000 41 H 4.128187 4.797240 4.300501 4.960154 2.480977 42 H 2.721886 6.921192 8.305243 10.227834 8.815168 43 H 3.396599 5.865488 7.494261 9.627290 9.000722 41 42 43 41 H 0.000000 42 H 6.461045 0.000000 43 H 6.643462 1.782191 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): 0.3451915 0.0570176 0.0542886 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 2809.5232272765 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 : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ 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-32963.chk" B after Tr= 0.000011 -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= 37065675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2113. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 2520 836. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2113. Iteration 1 A^-1*A deviation from orthogonality is 2.78D-15 for 1999 730. Error on total polarization charges = 0.00866 SCF Done: E(RM06L) = -1754.61364903 A.U. after 6 cycles NFock= 6 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 -0.000002152 0.000000595 0.000001515 2 9 0.000002332 -0.000001416 -0.000000683 3 9 0.000000487 -0.000001749 -0.000001508 4 8 0.000001565 -0.000002106 0.000000624 5 1 0.000000132 0.000000215 0.000000613 6 7 0.000005546 -0.000001980 0.000001421 7 7 0.000004173 -0.000001190 0.000000090 8 7 0.000001224 -0.000002337 -0.000000195 9 7 -0.000000117 0.000000485 -0.000001061 10 7 -0.000003167 0.000002808 -0.000001251 11 6 -0.000002700 -0.000000524 0.000001016 12 6 -0.000001129 -0.000001228 0.000002098 13 6 -0.000001366 -0.000002103 0.000001822 14 6 -0.000000491 0.000002717 -0.000000851 15 6 0.000002778 -0.000003197 0.000001739 16 6 0.000002173 0.000000598 -0.000000643 17 6 0.000000787 -0.000000933 -0.000001032 18 6 0.000002145 -0.000001879 -0.000000718 19 6 0.000001862 -0.000000477 -0.000001275 20 6 0.000001728 0.000000292 0.000000599 21 6 0.000000846 -0.000001384 -0.000001547 22 6 0.000000221 0.000000319 0.000001360 23 6 0.000000455 0.000000831 -0.000001420 24 6 -0.000002346 0.000001019 0.000002142 25 6 -0.000001661 0.000002064 -0.000000717 26 6 -0.000001587 0.000001421 -0.000000983 27 6 -0.000002687 0.000003079 0.000000561 28 6 -0.000002201 0.000001270 -0.000001639 29 6 -0.000001850 0.000002067 -0.000000264 30 6 -0.000001074 -0.000000216 -0.000001433 31 6 -0.000002177 0.000002662 -0.000000061 32 1 0.000002380 -0.000002172 0.000000519 33 1 0.000000449 -0.000001537 0.000002155 34 1 0.000000619 -0.000001202 -0.000000300 35 1 0.000001981 -0.000001209 -0.000001521 36 1 0.000000017 0.000000453 -0.000000039 37 1 -0.000001572 0.000000584 0.000000712 38 1 -0.000002046 0.000001317 0.000000364 39 1 -0.000002762 0.000002065 0.000000074 40 1 -0.000001693 0.000001926 -0.000001195 41 1 -0.000000990 0.000001507 -0.000000982 42 1 0.000000900 -0.000000656 0.000000354 43 1 0.000000968 -0.000000799 0.000001540 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005546 RMS 0.000001627 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000002172 RMS 0.000000491 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= -1.39D-10 DEPred=-4.28D-10 R= 3.25D-01 Trust test= 3.25D-01 RLast= 2.37D-04 DXMaxT set to 3.46D-01 ITU= 0 0 0 0 0 0 0 0 0 1 1 1 0 1 0 -1 1 0 Eigenvalues --- 0.00180 0.00465 0.00626 0.00977 0.01138 Eigenvalues --- 0.01264 0.01533 0.01577 0.01649 0.01798 Eigenvalues --- 0.01808 0.01829 0.02001 0.02041 0.02049 Eigenvalues --- 0.02087 0.02120 0.02127 0.02169 0.02172 Eigenvalues --- 0.02178 0.02193 0.02206 0.02212 0.02234 Eigenvalues --- 0.02249 0.02263 0.02326 0.02407 0.02449 Eigenvalues --- 0.02468 0.02472 0.03542 0.04521 0.05150 Eigenvalues --- 0.05526 0.06352 0.06769 0.07034 0.07533 Eigenvalues --- 0.08447 0.08482 0.09283 0.12701 0.13728 Eigenvalues --- 0.15357 0.15859 0.15912 0.15986 0.16001 Eigenvalues --- 0.16005 0.16008 0.16032 0.16036 0.16222 Eigenvalues --- 0.16628 0.17356 0.20341 0.22061 0.22477 Eigenvalues --- 0.22924 0.23002 0.23318 0.23648 0.23797 Eigenvalues --- 0.24011 0.24274 0.24721 0.24952 0.24974 Eigenvalues --- 0.25029 0.25120 0.25689 0.26042 0.26104 Eigenvalues --- 0.26623 0.29952 0.32299 0.33530 0.34124 Eigenvalues --- 0.34355 0.34717 0.34849 0.35026 0.35067 Eigenvalues --- 0.35142 0.35179 0.35280 0.35460 0.35620 Eigenvalues --- 0.35833 0.36197 0.37437 0.38205 0.39621 Eigenvalues --- 0.40241 0.41418 0.41627 0.41962 0.42297 Eigenvalues --- 0.43598 0.44168 0.44554 0.45213 0.45447 Eigenvalues --- 0.45767 0.46378 0.46654 0.46750 0.48877 Eigenvalues --- 0.49190 0.50688 0.51170 0.51503 0.52114 Eigenvalues --- 0.53240 0.54350 0.54805 0.55077 0.56065 Eigenvalues --- 0.59331 0.65675 1.22460 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 18 17 16 15 14 13 12 11 10 9 RFO step: Lambda=-2.32247855D-10. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.79509031D-03 Quartic linear search produced a step of -0.40596. Iteration 1 RMS(Cart)= 0.00004133 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 3.37810 -0.00000 -0.00000 0.00000 -0.00000 3.37810 R2 3.19680 -0.00000 -0.00000 -0.00000 -0.00000 3.19680 R3 2.54996 -0.00000 0.00000 -0.00000 -0.00000 2.54996 R4 2.59054 -0.00000 -0.00001 0.00000 -0.00000 2.59054 R5 1.82721 0.00000 0.00000 -0.00000 -0.00000 1.82721 R6 2.67808 0.00000 -0.00000 0.00000 0.00000 2.67809 R7 2.57158 0.00000 0.00000 0.00000 0.00000 2.57158 R8 2.49800 0.00000 0.00000 0.00000 0.00000 2.49801 R9 2.57340 0.00000 0.00000 0.00000 0.00000 2.57340 R10 2.50369 -0.00000 -0.00000 -0.00000 -0.00000 2.50369 R11 2.55249 -0.00000 -0.00000 -0.00000 -0.00000 2.55248 R12 2.72622 0.00000 0.00000 0.00000 0.00000 2.72622 R13 2.53897 -0.00000 -0.00000 0.00000 -0.00000 2.53897 R14 2.53945 0.00000 0.00000 0.00000 0.00000 2.53945 R15 2.20864 -0.00000 -0.00000 0.00000 0.00000 2.20864 R16 2.04340 0.00000 0.00000 -0.00000 0.00000 2.04340 R17 2.04135 0.00000 0.00000 -0.00000 0.00000 2.04135 R18 2.92986 -0.00000 -0.00000 -0.00000 -0.00000 2.92985 R19 2.05686 0.00000 0.00000 -0.00000 -0.00000 2.05686 R20 2.06547 0.00000 0.00000 0.00000 0.00000 2.06548 R21 2.95070 -0.00000 0.00000 -0.00001 -0.00001 2.95070 R22 2.79024 -0.00000 -0.00000 0.00000 -0.00000 2.79024 R23 2.63824 0.00000 0.00000 0.00000 0.00000 2.63824 R24 2.63519 0.00000 -0.00000 0.00000 0.00000 2.63519 R25 2.62369 0.00000 -0.00000 0.00000 0.00000 2.62369 R26 2.04693 0.00000 0.00000 -0.00000 0.00000 2.04693 R27 2.63943 -0.00000 -0.00000 0.00000 -0.00000 2.63943 R28 2.60390 0.00000 -0.00000 0.00000 0.00000 2.60390 R29 2.05750 0.00000 0.00000 -0.00000 0.00000 2.05750 R30 2.58568 0.00000 0.00000 -0.00000 0.00000 2.58568 R31 2.60929 0.00000 0.00000 0.00000 0.00000 2.60929 R32 2.05025 0.00000 0.00000 -0.00000 0.00000 2.05025 R33 2.64820 0.00000 0.00000 0.00000 0.00000 2.64820 R34 2.04386 0.00000 0.00000 -0.00000 0.00000 2.04386 R35 2.76937 -0.00000 -0.00000 -0.00000 -0.00000 2.76936 R36 2.65086 -0.00000 0.00000 -0.00000 0.00000 2.65086 R37 2.65189 -0.00000 -0.00000 -0.00000 -0.00000 2.65189 R38 2.61650 0.00000 0.00000 0.00000 0.00000 2.61651 R39 2.05075 0.00000 0.00000 -0.00000 0.00000 2.05075 R40 2.65207 -0.00000 -0.00000 -0.00000 -0.00000 2.65207 R41 2.04926 0.00000 0.00000 -0.00000 0.00000 2.04926 R42 2.65306 -0.00000 -0.00000 0.00000 0.00000 2.65306 R43 2.69244 0.00000 0.00000 -0.00000 0.00000 2.69245 R44 2.61531 0.00000 0.00000 0.00000 0.00000 2.61531 R45 2.04970 0.00000 0.00000 -0.00000 -0.00000 2.04970 R46 2.04930 0.00000 0.00000 -0.00000 0.00000 2.04931 A1 1.54872 0.00000 -0.00000 0.00000 0.00000 1.54872 A2 1.89367 -0.00000 -0.00000 -0.00000 -0.00001 1.89366 A3 1.78255 0.00000 -0.00000 0.00000 0.00000 1.78255 A4 1.77473 -0.00000 -0.00000 0.00000 -0.00000 1.77473 A5 1.91564 0.00000 0.00000 -0.00000 0.00000 1.91564 A6 2.10441 -0.00000 0.00000 -0.00000 0.00000 2.10441 A7 2.25509 -0.00000 -0.00000 0.00000 -0.00000 2.25509 A8 1.95356 0.00000 -0.00000 0.00000 0.00000 1.95356 A9 2.02203 -0.00000 0.00000 -0.00000 -0.00000 2.02203 A10 2.14680 -0.00000 -0.00000 0.00000 -0.00000 2.14680 A11 2.11431 0.00000 0.00000 0.00000 0.00000 2.11431 A12 1.92968 -0.00000 -0.00000 -0.00000 -0.00000 1.92968 A13 2.21828 0.00000 -0.00000 0.00000 0.00000 2.21829 A14 2.13521 -0.00000 0.00000 -0.00000 -0.00000 2.13521 A15 1.94509 -0.00000 0.00000 -0.00000 -0.00000 1.94509 A16 1.88131 0.00000 0.00000 -0.00000 -0.00000 1.88130 A17 1.91200 0.00000 -0.00000 0.00001 0.00000 1.91200 A18 1.92729 0.00000 0.00000 -0.00000 0.00000 1.92729 A19 1.88586 0.00000 0.00000 0.00000 0.00000 1.88587 A20 1.91229 -0.00000 -0.00000 -0.00000 -0.00000 1.91229 A21 1.81945 -0.00000 0.00000 -0.00000 -0.00000 1.81945 A22 1.94149 0.00000 0.00000 0.00000 0.00000 1.94149 A23 1.95818 -0.00000 -0.00000 -0.00000 -0.00000 1.95818 A24 1.89870 -0.00000 0.00000 -0.00000 0.00000 1.89870 A25 1.93457 0.00000 -0.00000 0.00000 0.00000 1.93457 A26 1.90939 0.00000 0.00000 0.00000 0.00000 1.90940 A27 2.09019 0.00000 -0.00000 0.00000 0.00000 2.09019 A28 2.11908 -0.00000 -0.00000 0.00000 -0.00000 2.11908 A29 2.06744 -0.00000 0.00000 -0.00000 -0.00000 2.06744 A30 2.07935 0.00000 -0.00000 0.00000 0.00000 2.07935 A31 2.12436 0.00000 0.00000 -0.00000 0.00000 2.12436 A32 2.07795 -0.00000 -0.00000 -0.00000 -0.00000 2.07795 A33 2.06762 -0.00000 -0.00000 -0.00000 -0.00000 2.06762 A34 2.08713 0.00000 0.00000 0.00000 0.00000 2.08713 A35 2.12770 -0.00000 0.00000 -0.00000 -0.00000 2.12770 A36 2.05717 0.00000 -0.00000 0.00000 0.00000 2.05717 A37 2.07338 -0.00000 0.00000 -0.00000 -0.00000 2.07338 A38 2.15183 0.00000 -0.00000 0.00000 0.00000 2.15183 A39 2.11205 -0.00000 0.00000 -0.00000 -0.00000 2.11205 A40 2.05881 -0.00000 0.00000 -0.00000 -0.00000 2.05881 A41 2.10204 0.00000 0.00000 -0.00000 -0.00000 2.10204 A42 2.12059 0.00000 -0.00000 0.00000 0.00000 2.12059 A43 2.23347 0.00000 0.00000 0.00000 0.00000 2.23347 A44 2.04309 0.00000 0.00000 -0.00000 0.00000 2.04309 A45 2.00641 -0.00000 -0.00000 -0.00000 -0.00000 2.00641 A46 1.96671 0.00000 0.00000 -0.00000 -0.00000 1.96671 A47 2.18565 -0.00000 -0.00000 0.00000 -0.00000 2.18565 A48 2.12939 0.00000 0.00000 0.00000 0.00000 2.12939 A49 1.95178 0.00000 0.00000 0.00000 0.00000 1.95178 A50 2.09870 -0.00000 -0.00000 0.00000 0.00000 2.09870 A51 2.23266 -0.00000 0.00000 -0.00000 -0.00000 2.23266 A52 2.00382 -0.00000 -0.00000 -0.00000 -0.00000 2.00382 A53 2.09739 0.00000 -0.00000 0.00000 0.00000 2.09739 A54 2.18196 0.00000 0.00000 -0.00000 0.00000 2.18196 A55 2.12043 -0.00000 -0.00000 -0.00000 -0.00000 2.12042 A56 2.08584 -0.00000 0.00000 -0.00000 0.00000 2.08584 A57 2.07692 0.00000 0.00000 0.00000 0.00000 2.07692 A58 2.10757 -0.00000 -0.00000 -0.00000 -0.00000 2.10757 A59 2.10296 0.00000 -0.00000 0.00000 -0.00000 2.10296 A60 2.07264 0.00000 0.00000 -0.00000 0.00000 2.07264 A61 2.09081 -0.00000 0.00000 -0.00000 -0.00000 2.09081 A62 2.10124 -0.00000 -0.00000 0.00000 -0.00000 2.10124 A63 2.09113 0.00000 0.00000 0.00000 0.00000 2.09113 A64 2.09261 0.00000 -0.00000 0.00000 0.00000 2.09261 A65 2.09413 -0.00000 0.00000 -0.00000 -0.00000 2.09413 A66 2.09644 0.00000 -0.00000 0.00000 -0.00000 2.09644 A67 2.09096 -0.00000 0.00000 -0.00000 -0.00000 2.09096 A68 2.09038 -0.00000 0.00000 0.00000 0.00000 2.09038 A69 2.10185 0.00000 -0.00000 0.00000 0.00000 2.10185 A70 2.10750 0.00000 -0.00000 -0.00000 -0.00000 2.10750 A71 2.07545 0.00000 0.00000 0.00000 0.00000 2.07545 A72 2.10024 -0.00000 -0.00000 -0.00000 -0.00000 2.10023 A73 3.14113 0.00000 0.00000 0.00000 0.00000 3.14113 A74 3.14173 -0.00000 -0.00000 -0.00001 -0.00001 3.14173 D1 -0.01438 -0.00000 -0.00001 -0.00000 -0.00001 -0.01439 D2 3.07045 -0.00000 -0.00001 0.00000 -0.00000 3.07045 D3 0.00515 0.00000 0.00001 0.00000 0.00001 0.00516 D4 3.13711 0.00000 0.00000 -0.00001 -0.00001 3.13710 D5 -2.98086 0.00000 0.00001 0.00001 0.00002 -2.98084 D6 -0.93750 -0.00000 0.00001 0.00001 0.00002 -0.93748 D7 1.20785 0.00000 0.00001 0.00001 0.00002 1.20787 D8 0.00349 0.00000 0.00002 0.00001 0.00003 0.00353 D9 3.13495 0.00000 0.00000 -0.00000 0.00000 3.13495 D10 -0.01217 -0.00000 -0.00002 0.00000 -0.00002 -0.01219 D11 3.13327 -0.00000 -0.00000 -0.00001 -0.00001 3.13326 D12 -0.01357 0.00000 0.00000 0.00001 0.00001 -0.01356 D13 -3.03124 0.00000 0.00001 0.00001 0.00002 -3.03123 D14 0.00625 -0.00000 -0.00002 -0.00001 -0.00003 0.00622 D15 -3.12541 0.00000 0.00001 -0.00000 0.00000 -3.12541 D16 0.01713 0.00000 0.00001 -0.00001 0.00001 0.01714 D17 -3.12809 -0.00000 -0.00000 0.00000 -0.00000 -3.12810 D18 3.02095 0.00000 0.00000 -0.00000 0.00000 3.02096 D19 -0.12427 -0.00000 -0.00001 0.00001 -0.00001 -0.12428 D20 1.72313 -0.00000 -0.00002 0.00001 -0.00001 1.72311 D21 -0.39433 0.00000 -0.00002 0.00001 -0.00001 -0.39434 D22 -2.47398 0.00000 -0.00002 0.00001 -0.00001 -2.47399 D23 -1.26778 -0.00000 -0.00001 0.00000 -0.00001 -1.26778 D24 2.89795 0.00000 -0.00001 0.00001 -0.00000 2.89795 D25 0.81830 0.00000 -0.00001 0.00001 -0.00000 0.81830 D26 0.01981 0.00000 0.00001 0.00000 0.00001 0.01982 D27 -3.06711 0.00000 0.00000 -0.00000 -0.00000 -3.06711 D28 -0.01619 0.00000 0.00000 0.00000 0.00000 -0.01619 D29 3.13169 0.00000 0.00000 0.00000 0.00000 3.13170 D30 1.18802 0.00000 0.00000 0.00000 0.00001 1.18803 D31 -0.88476 0.00000 0.00000 0.00001 0.00001 -0.88475 D32 -2.98486 0.00000 0.00000 0.00000 0.00000 -2.98486 D33 -3.00471 -0.00000 0.00001 -0.00000 0.00000 -3.00470 D34 1.20570 -0.00000 0.00001 -0.00000 0.00000 1.20570 D35 -0.89441 -0.00000 0.00001 -0.00001 -0.00000 -0.89441 D36 -0.91349 0.00000 0.00001 -0.00000 0.00001 -0.91349 D37 -2.98627 0.00000 0.00001 -0.00000 0.00001 -2.98626 D38 1.19681 -0.00000 0.00001 -0.00001 0.00000 1.19681 D39 -0.08646 0.00000 -0.00000 -0.00001 -0.00001 -0.08647 D40 -3.10419 0.00000 -0.00000 -0.00000 -0.00001 -3.10420 D41 1.90800 -0.00000 -0.00000 -0.00001 -0.00001 1.90799 D42 -1.10973 -0.00000 -0.00000 -0.00001 -0.00001 -1.10974 D43 -2.25959 -0.00000 -0.00000 -0.00001 -0.00001 -2.25960 D44 1.00587 -0.00000 -0.00000 -0.00001 -0.00001 1.00586 D45 0.20933 -0.00000 -0.00003 0.00001 -0.00002 0.20932 D46 -2.95605 -0.00000 -0.00002 0.00001 -0.00002 -2.95606 D47 -1.81677 -0.00000 -0.00003 0.00002 -0.00001 -1.81678 D48 1.30104 -0.00000 -0.00002 0.00001 -0.00001 1.30103 D49 2.37269 0.00000 -0.00003 0.00002 -0.00001 2.37267 D50 -0.79269 0.00000 -0.00002 0.00001 -0.00001 -0.79270 D51 -3.03894 -0.00000 -0.00000 -0.00000 -0.00000 -3.03895 D52 0.04277 0.00000 -0.00000 0.00001 0.00000 0.04277 D53 -0.01757 -0.00000 -0.00000 -0.00001 -0.00001 -0.01757 D54 3.06415 -0.00000 -0.00000 0.00000 -0.00000 3.06415 D55 -0.00969 0.00000 0.00001 0.00001 0.00001 -0.00967 D56 3.06875 0.00000 0.00000 0.00000 0.00001 3.06876 D57 -3.02898 0.00000 0.00001 0.00001 0.00001 -3.02897 D58 0.04946 0.00000 0.00000 0.00000 0.00001 0.04947 D59 -3.13850 -0.00000 -0.00000 0.00000 -0.00000 -3.13850 D60 -0.03830 0.00000 -0.00000 0.00000 0.00000 -0.03830 D61 0.06136 -0.00000 -0.00000 -0.00001 -0.00001 0.06135 D62 -3.12162 -0.00000 0.00000 -0.00001 -0.00001 -3.12163 D63 -3.12129 0.00000 0.00000 0.00000 0.00001 -3.12128 D64 0.06181 0.00000 0.00000 0.00000 0.00001 0.06181 D65 0.06215 0.00000 0.00000 0.00000 0.00000 0.06215 D66 -3.03794 -0.00000 0.00000 0.00000 0.00001 -3.03794 D67 -0.03000 -0.00000 0.00000 -0.00001 -0.00000 -0.03000 D68 3.06808 -0.00000 0.00000 -0.00001 -0.00001 3.06808 D69 3.05150 -0.00000 -0.00001 -0.00000 -0.00001 3.05150 D70 -0.02539 0.00000 -0.00000 0.00000 -0.00000 -0.02539 D71 0.03534 -0.00000 0.00000 -0.00002 -0.00001 0.03533 D72 3.11517 -0.00000 0.00001 -0.00001 -0.00000 3.11517 D73 -3.08289 -0.00000 -0.00000 -0.00001 -0.00001 -3.08290 D74 -0.00306 -0.00000 0.00000 -0.00001 -0.00000 -0.00306 D75 0.00499 -0.00000 -0.00001 -0.00000 -0.00001 0.00498 D76 3.13994 -0.00000 -0.00001 -0.00000 -0.00001 3.13993 D77 -3.12605 0.00000 -0.00000 0.00001 0.00001 -3.12604 D78 0.00890 0.00000 -0.00000 0.00001 0.00001 0.00891 D79 -3.09058 0.00000 0.00001 0.00007 0.00008 -3.09050 D80 0.04835 0.00000 0.00001 0.00007 0.00008 0.04843 D81 0.05798 0.00000 0.00001 0.00007 0.00008 0.05806 D82 -3.08627 0.00000 0.00001 0.00007 0.00008 -3.08619 D83 3.14061 -0.00000 0.00000 -0.00000 -0.00000 3.14061 D84 0.00432 -0.00000 0.00000 0.00000 0.00001 0.00433 D85 0.00166 0.00000 -0.00000 0.00000 0.00000 0.00166 D86 -3.13463 0.00000 -0.00000 0.00001 0.00001 -3.13462 D87 -3.14068 0.00000 -0.00000 0.00000 0.00000 -3.14068 D88 0.00114 0.00000 -0.00000 0.00000 0.00000 0.00115 D89 -0.00168 -0.00000 0.00000 -0.00000 -0.00000 -0.00168 D90 3.14015 0.00000 0.00000 -0.00000 -0.00000 3.14014 D91 -0.00067 -0.00000 0.00000 -0.00000 -0.00000 -0.00067 D92 -3.14030 0.00000 0.00000 0.00000 0.00000 -3.14030 D93 3.13570 -0.00000 -0.00000 -0.00001 -0.00001 3.13570 D94 -0.00392 -0.00000 0.00000 -0.00000 -0.00000 -0.00393 D95 -0.00032 0.00000 0.00000 -0.00000 -0.00000 -0.00032 D96 -3.14058 0.00000 -0.00000 0.00000 0.00000 -3.14058 D97 3.13932 0.00000 -0.00000 -0.00000 -0.00000 3.13931 D98 -0.00094 0.00000 -0.00000 -0.00000 -0.00000 -0.00094 D99 0.00030 -0.00000 0.00000 -0.00000 -0.00000 0.00030 D100 -3.14124 -0.00000 -0.00000 -0.00000 -0.00000 -3.14124 D101 3.14056 -0.00000 0.00000 -0.00000 -0.00000 3.14056 D102 -0.00098 -0.00000 -0.00000 -0.00000 -0.00000 -0.00099 D103 0.00071 0.00000 -0.00000 0.00000 0.00000 0.00071 D104 -3.14112 0.00000 -0.00000 0.00000 0.00000 -3.14112 D105 -3.14093 0.00000 0.00000 0.00000 0.00000 -3.14093 D106 0.00042 0.00000 0.00000 0.00000 0.00000 0.00043 Item Value Threshold Converged? Maximum Force 0.000002 0.000002 NO RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000237 0.000006 NO RMS Displacement 0.000041 0.000004 NO Predicted change in Energy=-2.029529D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.182395 5.355486 7.776791 2 9 0 0.038798 7.365492 1.075658 3 9 0 2.833926 10.168706 4.824936 4 8 0 2.572624 5.935359 5.053814 5 1 0 1.622482 5.756034 5.051802 6 7 0 4.939685 6.172369 1.644079 7 7 0 4.794086 8.217123 2.632722 8 7 0 4.642343 7.222622 3.550547 9 7 0 1.776957 7.735734 8.788363 10 7 0 0.072864 9.101883 16.076980 11 6 0 4.972517 7.526761 1.516073 12 6 0 4.719970 6.020909 2.938750 13 6 0 4.284196 7.530513 4.913702 14 6 0 2.765757 7.335393 5.158742 15 6 0 1.975179 8.100095 4.050446 16 6 0 1.292992 7.382878 3.065911 17 6 0 0.697751 8.071904 2.017779 18 6 0 0.722553 9.466379 1.942479 19 6 0 1.426240 10.151186 2.909198 20 6 0 2.050277 9.487339 3.930024 21 6 0 2.376729 7.854254 6.485234 22 6 0 2.092188 7.134679 7.628823 23 6 0 1.809784 5.510745 9.419599 24 6 0 1.629129 6.850540 9.788580 25 6 0 1.295976 7.313407 11.138546 26 6 0 1.194750 6.420072 12.215335 27 6 0 0.880180 6.874233 13.484936 28 6 0 0.660163 8.243320 13.701181 29 6 0 0.760214 9.145860 12.630456 30 6 0 1.075266 8.680515 11.365720 31 6 0 0.337445 8.715247 15.006225 32 1 0 5.142136 8.025149 0.571565 33 1 0 4.614111 5.090448 3.477214 34 1 0 1.262221 6.300132 3.068489 35 1 0 0.157540 9.959094 1.152901 36 1 0 2.322695 8.932053 6.597209 37 1 0 1.728309 4.632216 10.045163 38 1 0 1.366916 5.358738 12.068339 39 1 0 0.804628 6.178580 14.313388 40 1 0 0.590074 10.203585 12.799994 41 1 0 1.155207 9.370090 10.532583 42 1 0 4.570788 8.562438 5.107884 43 1 0 4.824961 6.866439 5.592843 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.317124 0.000000 3 F 5.683750 5.452323 0.000000 4 O 2.811251 4.928619 4.247574 0.000000 5 H 2.810606 4.572541 4.581564 0.966919 0.000000 6 N 6.773485 5.075957 5.524743 4.157577 4.773861 7 N 6.439824 5.075675 3.529406 4.000378 4.687001 8 N 5.234374 5.228586 3.684271 2.863668 3.677528 9 N 2.617869 7.914802 4.769201 4.221527 4.231425 10 N 9.347660 15.101519 11.634864 11.738222 11.625428 11 C 7.189979 4.955962 4.743630 4.561541 5.182624 12 C 5.503518 5.214632 4.931438 3.015279 3.758933 13 C 4.164803 5.725488 3.011847 2.343848 3.201963 14 C 3.333844 4.910069 2.853723 1.417182 1.952661 15 C 4.632651 3.624717 2.369901 2.459628 2.573272 16 C 5.205166 2.352532 3.637236 2.772099 2.588233 17 C 6.538296 1.349381 4.103651 4.159025 3.927299 18 C 7.284900 2.373315 3.641389 5.056805 4.923862 19 C 6.874879 3.612057 2.377381 4.866906 4.893528 20 C 5.646882 4.086035 1.370852 3.761956 3.919697 21 C 2.819526 5.913401 2.884840 2.401977 2.650687 22 C 1.787612 6.871219 4.197294 2.880947 2.960121 23 C 1.691674 8.729136 6.622416 4.452224 4.378687 24 C 2.566824 8.871828 6.090937 4.913832 4.861589 25 C 3.990062 10.141248 7.097865 6.368108 6.291301 26 C 4.670060 11.239326 8.447316 7.308958 7.206949 27 C 6.048577 12.447467 9.469228 8.650414 8.539270 28 C 6.764257 12.671247 9.339168 9.152111 9.051210 29 C 6.320411 11.713390 8.140800 8.426010 8.346881 30 C 5.016171 10.425398 6.934656 7.044013 6.979799 31 C 8.182698 13.998989 10.583175 10.572335 10.464167 32 H 8.234223 5.170427 5.292810 5.573165 6.132648 33 H 4.946700 5.645953 5.547443 2.714260 3.445602 34 H 4.889497 2.569655 4.530037 2.406603 2.087908 35 H 8.316800 2.597468 4.548717 6.102475 5.917195 36 H 3.768677 6.177202 2.220724 3.380045 3.600788 37 H 2.423804 9.527710 7.689335 5.227295 5.119358 38 H 4.368341 11.252999 8.817867 7.140713 7.032422 39 H 6.730737 13.312878 10.491418 9.429988 9.307223 40 H 7.160456 12.075543 8.284783 9.063750 8.993390 41 H 4.976600 9.731300 6.002758 6.619921 6.581694 42 H 4.807496 6.183079 2.382614 3.301079 4.070818 43 H 3.746433 6.600104 3.931777 2.496093 3.432433 6 7 8 9 10 6 N 0.000000 7 N 2.275881 0.000000 8 N 2.196830 1.361786 0.000000 9 N 7.967920 6.872169 5.992365 0.000000 10 N 15.510532 14.276582 13.465633 7.608826 0.000000 11 C 1.360823 1.324894 2.083411 7.946161 15.443692 12 C 1.321888 2.218671 1.350717 6.769041 14.272389 13 C 3.600646 2.436040 1.442656 4.619671 12.034255 14 C 4.293186 3.357431 2.473982 3.783139 11.383324 15 C 4.277268 3.157511 2.851951 4.756038 12.217196 16 C 4.096988 3.625090 3.388025 5.753711 13.180729 17 C 4.662819 4.144779 4.316302 6.864292 14.110722 18 C 5.359454 4.314447 4.794276 7.139539 14.154118 19 C 5.456721 3.893510 4.396719 6.365688 13.278672 20 C 4.956132 3.290126 3.462911 5.171681 12.312891 21 C 5.730119 4.562580 3.760898 2.382892 9.943137 22 C 6.697121 5.782124 4.810755 1.343566 8.906117 23 C 8.407897 7.892543 6.737929 2.313031 7.761050 24 C 8.817743 7.942971 6.937648 1.343821 6.858169 25 C 10.233449 9.241348 8.293621 2.435788 5.392845 26 C 11.217725 10.392838 9.359944 3.716729 4.833532 27 C 12.537069 11.614326 10.628610 4.858415 3.511819 28 C 12.960588 11.815277 10.951482 5.063660 2.593544 29 C 12.124772 10.820783 10.060542 4.217096 3.514671 30 C 10.758013 9.503137 8.713577 2.833329 4.835114 31 C 14.359449 13.161054 12.328529 6.457047 1.168763 32 H 2.150364 2.099133 3.125408 8.883915 16.348540 33 H 2.153355 3.243710 2.133622 6.576874 13.981009 34 H 3.945758 4.042131 3.536750 5.919701 13.359836 35 H 6.119596 5.169322 5.774985 8.115794 14.948917 36 H 6.244837 4.726103 4.193456 2.555418 9.744570 37 H 9.124868 8.786059 7.575080 3.348692 7.687732 38 H 11.049519 10.437755 9.314251 4.071423 5.635149 39 H 13.327044 12.510371 11.474181 5.822032 3.491624 40 H 12.634250 11.180035 10.528975 4.857177 3.495695 41 H 10.176109 8.773743 8.094477 2.469817 5.655417 42 H 4.224507 2.509090 2.055608 4.694130 11.867745 43 H 4.010938 3.253862 2.081150 4.500817 11.725902 11 12 13 14 15 11 C 0.000000 12 C 2.086954 0.000000 13 C 3.466653 2.523735 0.000000 14 C 4.263268 3.236538 1.550411 0.000000 15 C 3.966837 3.618392 2.530058 1.561442 0.000000 16 C 3.995198 3.689893 3.519010 2.559538 1.396098 17 C 4.338492 4.607929 4.641342 3.832068 2.400907 18 C 4.691070 5.370583 5.026036 4.365791 2.807014 19 C 4.626499 5.282870 4.365074 3.844924 2.410551 20 C 4.267378 4.486203 3.128448 2.579250 1.394484 21 C 5.615864 4.629199 2.492579 1.476530 2.479893 22 C 6.768732 5.490219 3.511903 2.568128 3.708166 23 C 8.748310 7.122559 5.523159 4.732666 5.963211 24 C 8.948178 7.560539 5.592511 4.791910 5.882798 25 C 10.303129 8.979473 6.908349 6.157824 7.163892 26 C 11.400461 9.931845 8.005724 7.287070 8.372393 27 C 12.665967 11.255852 9.245761 8.549478 9.576605 28 C 12.945529 11.715420 9.532130 8.844836 9.740968 29 C 11.995603 10.925848 8.635745 7.945219 8.728478 30 C 10.655293 9.558829 7.297142 6.572191 7.393238 31 C 14.313651 13.118305 10.901351 10.235898 11.094578 32 H 1.081321 3.130298 4.453636 5.212018 4.705087 33 H 3.148039 1.080235 2.850659 3.359126 4.043579 34 H 4.204868 3.471430 3.748464 2.775166 2.170810 35 H 5.406676 6.286042 6.088589 5.452831 3.893001 36 H 5.900368 5.254142 2.940407 2.194269 2.701652 37 H 9.573331 7.834514 6.423751 5.679839 6.929918 38 H 11.360062 9.748376 8.025956 7.321643 8.495389 39 H 13.526277 12.030675 10.113813 9.433545 10.506682 40 H 12.397503 11.480199 9.109636 8.446826 9.104822 41 H 9.963291 9.032765 6.689278 5.967581 6.656075 42 H 3.759670 3.344663 1.088445 2.183201 2.840620 43 H 4.132535 2.787499 1.093003 2.156081 3.467298 16 17 18 19 20 16 C 0.000000 17 C 1.388398 0.000000 18 C 2.434846 1.396727 0.000000 19 C 2.775940 2.376707 1.377927 0.000000 20 C 2.397692 2.736687 2.390318 1.368283 0.000000 21 C 3.617797 4.777498 5.096260 4.355152 3.050022 22 C 4.639018 5.857189 6.296605 5.640714 4.383820 23 C 6.643893 7.910948 8.528566 8.004131 6.782814 24 C 6.752085 7.921145 8.320204 7.632910 6.438381 25 C 8.072935 9.171782 9.462122 8.705867 7.566885 26 C 9.200469 10.342423 10.725415 10.028908 8.876173 27 C 10.439599 11.530976 11.830993 11.085253 9.974658 28 C 10.688770 11.684720 11.822302 10.986069 9.947638 29 C 9.740251 10.667061 10.692848 9.795770 8.802181 30 C 8.403458 9.375336 9.462529 8.590624 7.542625 31 C 12.052360 13.009359 13.090988 12.230513 11.234418 32 H 4.631434 4.674000 4.846572 4.877750 4.793416 33 H 4.056383 5.133898 6.053793 6.008014 5.109886 34 H 1.083187 2.135836 3.403566 3.857836 3.394343 35 H 3.403784 2.145071 1.088780 2.175105 3.393732 36 H 3.991278 4.934722 4.951007 3.986394 2.737961 37 H 7.514360 8.793884 9.488634 9.026199 7.814781 38 H 9.227477 10.431817 10.946276 10.337356 9.151202 39 H 11.322304 12.440984 12.800615 12.092292 10.968764 40 H 10.158881 10.991443 10.883320 9.926216 9.017848 41 H 7.727819 8.625337 8.601531 7.668087 6.663984 42 H 4.037941 4.978934 5.064170 4.152893 2.931855 43 H 4.373432 5.591788 6.075739 5.435331 4.163287 21 22 23 24 25 21 C 0.000000 22 C 1.380778 0.000000 23 C 3.797889 2.433884 0.000000 24 C 3.532484 2.227040 1.401369 0.000000 25 C 4.807687 3.603339 2.543299 1.465485 0.000000 26 C 6.023954 4.727807 3.003546 2.502625 1.402772 27 C 7.224676 5.985889 4.387509 3.771543 2.423078 28 C 7.427507 6.336664 5.207739 4.264643 2.799302 29 C 6.484221 5.552957 4.962385 3.754965 2.422956 30 C 5.118170 4.169909 3.791352 2.478497 1.403319 31 C 8.803822 7.746185 6.606588 5.689411 4.224083 32 H 6.530556 7.739509 9.783378 9.933493 11.267680 33 H 4.657541 5.270183 6.584287 7.200095 8.639883 34 H 3.915555 4.709773 6.423360 6.752570 8.133492 35 H 6.147270 7.325145 9.531842 9.295355 10.392728 36 H 1.084946 2.085165 4.464786 3.872799 4.929291 37 H 4.845108 3.497632 1.081564 2.235315 2.927658 38 H 6.198257 4.836248 2.689808 2.737066 2.165705 39 H 8.158393 6.874252 5.040388 4.648142 3.407180 40 H 6.970487 6.198028 5.910797 4.625058 3.407615 41 H 4.491203 3.782436 4.069613 2.669508 2.148709 42 H 2.685612 3.812753 5.960441 5.787302 6.975196 43 H 2.786752 3.418365 5.057001 5.274259 6.588501 26 27 28 29 30 26 C 0.000000 27 C 1.384595 0.000000 28 C 2.412002 1.403414 0.000000 29 C 2.791248 2.429983 1.403937 0.000000 30 C 2.417794 2.791378 2.412017 1.383965 0.000000 31 C 3.713740 2.449125 1.424781 2.451212 3.714682 32 H 12.399013 13.647125 13.875247 12.879211 11.553472 33 H 9.477061 10.829526 11.406305 10.727568 9.361652 34 H 9.147882 10.439250 10.825553 9.989064 8.633958 35 H 11.660958 12.732544 12.675008 11.522102 10.333376 36 H 6.256649 7.331866 7.328354 6.235954 4.935388 37 H 2.861950 4.192613 5.248569 5.290928 4.308023 38 H 1.085209 2.130817 3.389172 3.876384 3.407776 39 H 2.147635 1.084423 2.158430 3.411595 3.875780 40 H 3.875878 3.411436 2.158631 1.084654 2.147626 41 H 3.396443 3.875737 3.399219 2.146479 1.084446 42 H 8.154951 9.308364 9.446670 8.452807 7.168900 43 H 7.565388 8.823067 9.218812 8.440730 7.118793 31 32 33 34 35 31 C 0.000000 32 H 15.228942 0.000000 33 H 12.819794 4.163421 0.000000 34 H 12.214644 4.925856 3.586859 0.000000 35 H 13.910216 5.378131 6.997655 4.275255 0.000000 36 H 8.642903 6.714172 5.453704 4.528077 5.948378 37 H 6.574022 10.626159 7.188587 7.188405 10.484048 38 H 4.577896 12.391039 9.188236 9.049558 11.906832 39 H 2.670760 14.527955 11.537714 11.254862 13.708006 40 H 2.673280 13.228807 11.368873 10.506709 11.657686 41 H 4.594674 10.813248 8.947490 8.071480 9.450962 42 H 10.766694 4.603619 3.836102 4.497086 6.088457 43 H 10.590923 5.162987 2.770286 4.402975 7.145798 36 37 38 39 40 36 H 0.000000 37 H 5.543490 0.000000 38 H 6.604192 2.179835 0.000000 39 H 8.332200 4.632728 2.455311 0.000000 40 H 6.564550 6.318609 4.960982 4.305469 0.000000 41 H 4.128204 4.797236 4.300501 4.960154 2.480977 42 H 2.721879 6.921203 8.305205 10.227807 8.815215 43 H 3.396594 5.865506 7.494217 9.627260 9.000770 41 42 43 41 H 0.000000 42 H 6.461103 0.000000 43 H 6.643523 1.782190 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): 0.3451941 0.0570176 0.0542886 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 2809.5249081066 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 : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ 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-32963.chk" B after Tr= -0.000073 0.000037 -0.000019 Rot= 1.000000 -0.000001 0.000000 0.000003 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37044588. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 3194. Iteration 1 A*A^-1 deviation from orthogonality is 1.87D-15 for 2090 1768. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1333. Iteration 1 A^-1*A deviation from orthogonality is 2.43D-15 for 1698 220. Error on total polarization charges = 0.00866 SCF Done: E(RM06L) = -1754.61364903 A.U. after 6 cycles NFock= 6 Conv=0.58D-08 -V/T= 2.0065 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000668 0.000000207 0.000001102 2 9 0.000002145 -0.000001294 -0.000000671 3 9 0.000000709 -0.000001119 -0.000000796 4 8 0.000000715 -0.000001296 0.000000257 5 1 -0.000000083 -0.000000379 0.000000422 6 7 0.000001850 -0.000002081 0.000000993 7 7 0.000001233 -0.000001324 0.000000406 8 7 0.000001840 -0.000001885 0.000000461 9 7 -0.000000407 0.000000597 -0.000000603 10 7 -0.000002901 0.000002786 -0.000001218 11 6 0.000001804 -0.000001517 0.000001667 12 6 0.000000606 -0.000001086 0.000001441 13 6 0.000000104 -0.000001160 0.000001209 14 6 -0.000000004 0.000001049 -0.000000041 15 6 0.000001809 -0.000001771 0.000000407 16 6 0.000001484 -0.000000254 -0.000000233 17 6 0.000001467 -0.000000968 -0.000000624 18 6 0.000002091 -0.000001350 -0.000000824 19 6 0.000001624 -0.000001151 -0.000001103 20 6 0.000001684 -0.000000308 -0.000000208 21 6 0.000000336 -0.000000705 -0.000000682 22 6 -0.000000333 0.000000387 0.000000749 23 6 -0.000001032 0.000000794 -0.000000450 24 6 -0.000001220 0.000000981 0.000000946 25 6 -0.000001428 0.000001601 -0.000000453 26 6 -0.000001903 0.000001649 -0.000000393 27 6 -0.000002458 0.000002506 -0.000000067 28 6 -0.000002115 0.000001804 -0.000001142 29 6 -0.000001759 0.000001745 -0.000000616 30 6 -0.000001260 0.000000722 -0.000000891 31 6 -0.000002622 0.000002596 -0.000000512 32 1 0.000002305 -0.000002169 0.000000667 33 1 0.000000685 -0.000001459 0.000001782 34 1 0.000000894 -0.000001131 0.000000005 35 1 0.000002187 -0.000001174 -0.000001456 36 1 0.000000095 0.000000162 -0.000000172 37 1 -0.000001553 0.000000645 0.000000783 38 1 -0.000002075 0.000001267 0.000000289 39 1 -0.000002736 0.000002080 0.000000040 40 1 -0.000001656 0.000001971 -0.000001204 41 1 -0.000000971 0.000001342 -0.000000942 42 1 0.000000837 -0.000000554 0.000000518 43 1 0.000000681 -0.000000756 0.000001159 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002901 RMS 0.000001309 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000976 RMS 0.000000171 Search for a local minimum. Step number 19 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 DE= -2.05D-10 DEPred=-2.03D-10 R= 1.01D+00 Trust test= 1.01D+00 RLast= 1.82D-04 DXMaxT set to 3.46D-01 ITU= 0 0 0 0 0 0 0 0 0 0 1 1 1 0 1 0 -1 1 0 Eigenvalues --- 0.00200 0.00526 0.00646 0.00968 0.01133 Eigenvalues --- 0.01264 0.01533 0.01571 0.01664 0.01797 Eigenvalues --- 0.01810 0.01829 0.01992 0.02041 0.02048 Eigenvalues --- 0.02085 0.02120 0.02127 0.02140 0.02170 Eigenvalues --- 0.02173 0.02193 0.02206 0.02212 0.02229 Eigenvalues --- 0.02254 0.02284 0.02350 0.02428 0.02462 Eigenvalues --- 0.02466 0.02594 0.03584 0.04525 0.05138 Eigenvalues --- 0.05537 0.06399 0.06939 0.07105 0.07555 Eigenvalues --- 0.08456 0.08496 0.09296 0.12712 0.13864 Eigenvalues --- 0.15551 0.15752 0.15861 0.15983 0.16001 Eigenvalues --- 0.16005 0.16008 0.16017 0.16037 0.16208 Eigenvalues --- 0.16487 0.17617 0.20261 0.21787 0.22087 Eigenvalues --- 0.22910 0.23054 0.23337 0.23665 0.23829 Eigenvalues --- 0.24011 0.24318 0.24789 0.24927 0.24983 Eigenvalues --- 0.25013 0.25212 0.25560 0.26055 0.26109 Eigenvalues --- 0.26463 0.30355 0.32367 0.33545 0.34140 Eigenvalues --- 0.34290 0.34620 0.34848 0.35023 0.35076 Eigenvalues --- 0.35142 0.35181 0.35286 0.35461 0.35652 Eigenvalues --- 0.35855 0.36185 0.37092 0.38154 0.39594 Eigenvalues --- 0.40433 0.41430 0.41678 0.41982 0.42300 Eigenvalues --- 0.43523 0.44293 0.44647 0.45141 0.45598 Eigenvalues --- 0.45718 0.46340 0.46670 0.46768 0.48911 Eigenvalues --- 0.49026 0.50897 0.51154 0.51329 0.52209 Eigenvalues --- 0.53148 0.54394 0.54841 0.55209 0.56092 Eigenvalues --- 0.59069 0.65494 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=-2.29756806D-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= 2.00357838D-03 Quartic linear search produced a step of 0.02967. Iteration 1 RMS(Cart)= 0.00001509 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 3.37810 0.00000 -0.00000 0.00000 0.00000 3.37810 R2 3.19680 -0.00000 -0.00000 -0.00000 -0.00000 3.19680 R3 2.54996 -0.00000 -0.00000 -0.00000 -0.00000 2.54996 R4 2.59054 -0.00000 -0.00000 -0.00000 -0.00000 2.59054 R5 1.82721 0.00000 -0.00000 0.00000 0.00000 1.82721 R6 2.67809 0.00000 0.00000 0.00000 0.00000 2.67809 R7 2.57158 0.00000 0.00000 0.00000 0.00000 2.57158 R8 2.49801 0.00000 0.00000 0.00000 0.00000 2.49801 R9 2.57340 0.00000 0.00000 0.00000 0.00000 2.57340 R10 2.50369 -0.00000 -0.00000 -0.00000 -0.00000 2.50369 R11 2.55248 -0.00000 -0.00000 -0.00000 -0.00000 2.55248 R12 2.72622 0.00000 0.00000 0.00000 0.00000 2.72623 R13 2.53897 -0.00000 -0.00000 -0.00000 -0.00000 2.53897 R14 2.53945 0.00000 0.00000 0.00000 0.00000 2.53945 R15 2.20864 -0.00000 0.00000 0.00000 0.00000 2.20864 R16 2.04340 0.00000 0.00000 0.00000 0.00000 2.04340 R17 2.04135 0.00000 0.00000 0.00000 0.00000 2.04135 R18 2.92985 -0.00000 -0.00000 -0.00000 -0.00000 2.92985 R19 2.05686 0.00000 -0.00000 0.00000 0.00000 2.05686 R20 2.06548 0.00000 0.00000 0.00000 0.00000 2.06548 R21 2.95070 -0.00000 -0.00000 -0.00000 -0.00000 2.95069 R22 2.79024 -0.00000 -0.00000 -0.00000 -0.00000 2.79024 R23 2.63824 -0.00000 0.00000 -0.00000 -0.00000 2.63824 R24 2.63519 -0.00000 0.00000 0.00000 0.00000 2.63519 R25 2.62369 -0.00000 0.00000 0.00000 0.00000 2.62369 R26 2.04693 0.00000 0.00000 0.00000 0.00000 2.04693 R27 2.63943 -0.00000 -0.00000 -0.00000 -0.00000 2.63943 R28 2.60390 -0.00000 0.00000 -0.00000 -0.00000 2.60390 R29 2.05750 0.00000 0.00000 0.00000 0.00000 2.05750 R30 2.58568 0.00000 0.00000 -0.00000 -0.00000 2.58568 R31 2.60929 0.00000 0.00000 0.00000 0.00000 2.60929 R32 2.05025 0.00000 0.00000 0.00000 0.00000 2.05025 R33 2.64820 0.00000 0.00000 0.00000 0.00000 2.64820 R34 2.04386 0.00000 0.00000 0.00000 0.00000 2.04386 R35 2.76936 -0.00000 -0.00000 -0.00000 -0.00000 2.76936 R36 2.65086 -0.00000 0.00000 -0.00000 -0.00000 2.65086 R37 2.65189 -0.00000 -0.00000 -0.00000 -0.00000 2.65189 R38 2.61651 0.00000 0.00000 0.00000 0.00000 2.61651 R39 2.05075 0.00000 0.00000 0.00000 0.00000 2.05075 R40 2.65207 -0.00000 -0.00000 -0.00000 -0.00000 2.65207 R41 2.04926 0.00000 0.00000 0.00000 0.00000 2.04926 R42 2.65306 -0.00000 0.00000 -0.00000 -0.00000 2.65306 R43 2.69245 0.00000 0.00000 0.00000 0.00000 2.69245 R44 2.61531 0.00000 0.00000 0.00000 0.00000 2.61532 R45 2.04970 0.00000 -0.00000 0.00000 0.00000 2.04970 R46 2.04931 0.00000 0.00000 0.00000 0.00000 2.04931 A1 1.54872 0.00000 0.00000 -0.00000 -0.00000 1.54872 A2 1.89366 -0.00000 -0.00000 -0.00000 -0.00000 1.89366 A3 1.78255 -0.00000 0.00000 -0.00000 -0.00000 1.78255 A4 1.77473 -0.00000 -0.00000 -0.00000 -0.00000 1.77473 A5 1.91564 0.00000 0.00000 0.00000 0.00000 1.91564 A6 2.10441 -0.00000 0.00000 -0.00000 -0.00000 2.10441 A7 2.25509 -0.00000 -0.00000 -0.00000 -0.00000 2.25509 A8 1.95356 -0.00000 0.00000 0.00000 0.00000 1.95356 A9 2.02203 0.00000 -0.00000 0.00000 0.00000 2.02203 A10 2.14680 -0.00000 -0.00000 -0.00000 -0.00000 2.14680 A11 2.11431 0.00000 0.00000 0.00000 0.00000 2.11431 A12 1.92968 -0.00000 -0.00000 -0.00000 -0.00000 1.92968 A13 2.21829 0.00000 0.00000 0.00000 0.00000 2.21829 A14 2.13521 -0.00000 -0.00000 -0.00000 -0.00000 2.13521 A15 1.94509 0.00000 -0.00000 -0.00000 -0.00000 1.94509 A16 1.88130 -0.00000 -0.00000 -0.00000 -0.00000 1.88130 A17 1.91200 -0.00000 0.00000 0.00000 0.00000 1.91200 A18 1.92729 0.00000 0.00000 -0.00000 -0.00000 1.92729 A19 1.88587 0.00000 0.00000 0.00000 0.00000 1.88587 A20 1.91229 -0.00000 -0.00000 -0.00000 -0.00000 1.91229 A21 1.81945 0.00000 -0.00000 -0.00000 -0.00000 1.81945 A22 1.94149 -0.00000 0.00000 -0.00000 -0.00000 1.94149 A23 1.95818 0.00000 -0.00000 -0.00000 -0.00000 1.95818 A24 1.89870 0.00000 0.00000 -0.00000 -0.00000 1.89870 A25 1.93457 -0.00000 0.00000 -0.00000 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0.00000 0.00000 -0.00001 -0.00001 1.20787 D8 0.00353 0.00000 0.00000 0.00000 0.00000 0.00353 D9 3.13495 0.00000 0.00000 0.00000 0.00000 3.13495 D10 -0.01219 -0.00000 -0.00000 -0.00001 -0.00001 -0.01220 D11 3.13326 -0.00000 -0.00000 -0.00000 -0.00000 3.13326 D12 -0.01356 -0.00000 0.00000 -0.00001 -0.00001 -0.01356 D13 -3.03123 -0.00000 0.00000 -0.00001 -0.00001 -3.03123 D14 0.00622 0.00000 -0.00000 0.00001 0.00000 0.00622 D15 -3.12541 0.00000 0.00000 0.00000 0.00000 -3.12540 D16 0.01714 0.00000 0.00000 0.00001 0.00001 0.01715 D17 -3.12810 0.00000 -0.00000 0.00001 0.00001 -3.12809 D18 3.02096 0.00000 0.00000 0.00001 0.00001 3.02096 D19 -0.12428 0.00000 -0.00000 0.00000 0.00000 -0.12428 D20 1.72311 -0.00000 -0.00000 0.00001 0.00001 1.72312 D21 -0.39434 -0.00000 -0.00000 0.00001 0.00001 -0.39433 D22 -2.47399 0.00000 -0.00000 0.00001 0.00001 -2.47398 D23 -1.26778 0.00000 -0.00000 0.00001 0.00001 -1.26777 D24 2.89795 0.00000 -0.00000 0.00001 0.00001 2.89796 D25 0.81830 0.00000 -0.00000 0.00001 0.00001 0.81831 D26 0.01982 -0.00000 0.00000 -0.00000 -0.00000 0.01982 D27 -3.06711 -0.00000 -0.00000 -0.00000 -0.00000 -3.06711 D28 -0.01619 0.00000 0.00000 -0.00000 -0.00000 -0.01619 D29 3.13170 0.00000 0.00000 0.00000 0.00000 3.13170 D30 1.18803 -0.00000 0.00000 -0.00000 -0.00000 1.18802 D31 -0.88475 0.00000 0.00000 -0.00000 -0.00000 -0.88475 D32 -2.98486 -0.00000 0.00000 -0.00000 -0.00000 -2.98487 D33 -3.00470 -0.00000 0.00000 -0.00001 -0.00001 -3.00471 D34 1.20570 0.00000 0.00000 -0.00001 -0.00001 1.20570 D35 -0.89441 -0.00000 -0.00000 -0.00001 -0.00001 -0.89442 D36 -0.91349 -0.00000 0.00000 -0.00001 -0.00001 -0.91349 D37 -2.98626 0.00000 0.00000 -0.00001 -0.00001 -2.98627 D38 1.19681 -0.00000 0.00000 -0.00001 -0.00001 1.19680 D39 -0.08647 0.00000 -0.00000 0.00000 0.00000 -0.08647 D40 -3.10420 0.00000 -0.00000 0.00000 0.00000 -3.10420 D41 1.90799 0.00000 -0.00000 0.00000 0.00000 1.90799 D42 -1.10974 0.00000 -0.00000 0.00000 -0.00000 -1.10974 D43 -2.25960 -0.00000 -0.00000 0.00000 0.00000 -2.25960 D44 1.00586 -0.00000 -0.00000 -0.00000 -0.00000 1.00586 D45 0.20932 0.00000 -0.00000 0.00002 0.00002 0.20933 D46 -2.95606 0.00000 -0.00000 0.00001 0.00001 -2.95605 D47 -1.81678 0.00000 -0.00000 0.00002 0.00002 -1.81676 D48 1.30103 0.00000 -0.00000 0.00001 0.00001 1.30104 D49 2.37267 0.00000 -0.00000 0.00002 0.00002 2.37269 D50 -0.79270 0.00000 -0.00000 0.00001 0.00001 -0.79269 D51 -3.03895 -0.00000 -0.00000 -0.00000 -0.00000 -3.03895 D52 0.04277 0.00000 0.00000 0.00000 0.00000 0.04278 D53 -0.01757 0.00000 -0.00000 0.00000 0.00000 -0.01757 D54 3.06415 0.00000 -0.00000 0.00000 0.00000 3.06415 D55 -0.00967 -0.00000 0.00000 -0.00000 0.00000 -0.00967 D56 3.06876 0.00000 0.00000 0.00000 0.00000 3.06876 D57 -3.02897 -0.00000 0.00000 -0.00000 -0.00000 -3.02897 D58 0.04947 -0.00000 0.00000 -0.00000 -0.00000 0.04946 D59 -3.13850 -0.00000 -0.00000 -0.00000 -0.00000 -3.13850 D60 -0.03830 -0.00000 0.00000 0.00000 0.00000 -0.03830 D61 0.06135 -0.00000 -0.00000 -0.00001 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-3.09050 D80 0.04843 -0.00000 0.00000 0.00000 0.00001 0.04843 D81 0.05806 -0.00000 0.00000 0.00001 0.00001 0.05807 D82 -3.08619 0.00000 0.00000 0.00001 0.00001 -3.08618 D83 3.14061 -0.00000 -0.00000 -0.00000 -0.00000 3.14061 D84 0.00433 -0.00000 0.00000 -0.00000 -0.00000 0.00433 D85 0.00166 -0.00000 0.00000 -0.00000 -0.00000 0.00166 D86 -3.13462 -0.00000 0.00000 -0.00000 -0.00000 -3.13462 D87 -3.14068 0.00000 0.00000 0.00000 0.00000 -3.14068 D88 0.00115 -0.00000 0.00000 0.00000 0.00000 0.00115 D89 -0.00168 0.00000 -0.00000 0.00000 0.00000 -0.00168 D90 3.14014 0.00000 -0.00000 0.00000 0.00000 3.14014 D91 -0.00067 0.00000 -0.00000 0.00000 -0.00000 -0.00067 D92 -3.14030 0.00000 0.00000 0.00000 0.00000 -3.14030 D93 3.13570 0.00000 -0.00000 -0.00000 -0.00000 3.13570 D94 -0.00393 0.00000 -0.00000 0.00000 -0.00000 -0.00393 D95 -0.00032 0.00000 -0.00000 0.00000 0.00000 -0.00032 D96 -3.14058 0.00000 0.00000 0.00000 0.00000 -3.14058 D97 3.13931 0.00000 -0.00000 0.00000 0.00000 3.13931 D98 -0.00094 0.00000 -0.00000 0.00000 0.00000 -0.00094 D99 0.00030 -0.00000 -0.00000 -0.00000 -0.00000 0.00030 D100 -3.14124 -0.00000 -0.00000 -0.00000 -0.00000 -3.14124 D101 3.14056 -0.00000 -0.00000 -0.00000 -0.00000 3.14056 D102 -0.00099 -0.00000 -0.00000 -0.00000 -0.00000 -0.00099 D103 0.00071 -0.00000 0.00000 -0.00000 -0.00000 0.00071 D104 -3.14112 0.00000 0.00000 0.00000 0.00000 -3.14112 D105 -3.14093 -0.00000 0.00000 0.00000 0.00000 -3.14093 D106 0.00043 0.00000 0.00000 0.00000 0.00000 0.00043 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000068 0.000006 NO RMS Displacement 0.000015 0.000004 NO Predicted change in Energy=-2.406147D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.182398 5.355486 7.776791 2 9 0 0.038810 7.365502 1.075639 3 9 0 2.833919 10.168704 4.824938 4 8 0 2.572610 5.935359 5.053809 5 1 0 1.622467 5.756036 5.051798 6 7 0 4.939694 6.172362 1.644092 7 7 0 4.794094 8.217118 2.632732 8 7 0 4.642339 7.222618 3.550556 9 7 0 1.776950 7.735733 8.788361 10 7 0 0.072876 9.101881 16.076983 11 6 0 4.972537 7.526754 1.516086 12 6 0 4.719958 6.020904 2.938760 13 6 0 4.284183 7.530512 4.913708 14 6 0 2.765743 7.335394 5.158739 15 6 0 1.975174 8.100096 4.050440 16 6 0 1.292990 7.382884 3.065899 17 6 0 0.697757 8.071912 2.017765 18 6 0 0.722562 9.466387 1.942467 19 6 0 1.426245 10.151190 2.909192 20 6 0 2.050275 9.487340 3.930019 21 6 0 2.376709 7.854254 6.485229 22 6 0 2.092179 7.134678 7.628821 23 6 0 1.809790 5.510745 9.419599 24 6 0 1.629131 6.850540 9.788580 25 6 0 1.295979 7.313407 11.138546 26 6 0 1.194771 6.420073 12.215339 27 6 0 0.880202 6.874233 13.484941 28 6 0 0.660171 8.243319 13.701182 29 6 0 0.760204 9.145857 12.630455 30 6 0 1.075254 8.680512 11.365718 31 6 0 0.337455 8.715245 15.006227 32 1 0 5.142171 8.025140 0.571580 33 1 0 4.614084 5.090445 3.477225 34 1 0 1.262214 6.300137 3.068477 35 1 0 0.157554 9.959104 1.152887 36 1 0 2.322666 8.932052 6.597204 37 1 0 1.728319 4.632216 10.045164 38 1 0 1.366949 5.358741 12.068344 39 1 0 0.804664 6.178582 14.313394 40 1 0 0.590052 10.203580 12.799991 41 1 0 1.155181 9.370086 10.532578 42 1 0 4.570774 8.562439 5.107887 43 1 0 4.824946 6.866442 5.592855 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.317143 0.000000 3 F 5.683747 5.452323 0.000000 4 O 2.811255 4.928619 4.247572 0.000000 5 H 2.810614 4.572547 4.581563 0.966919 0.000000 6 N 6.773475 5.075961 5.524746 4.157574 4.773864 7 N 6.439817 5.075678 3.529411 4.000378 4.687006 8 N 5.234363 5.228586 3.684272 2.863666 3.677529 9 N 2.617869 7.914815 4.769198 4.221529 4.231427 10 N 9.347659 15.101540 11.634861 11.738224 11.625430 11 C 7.189973 4.955971 4.743637 4.561542 5.182631 12 C 5.503503 5.214625 4.931435 3.015270 3.758928 13 C 4.164791 5.725487 3.011843 2.343848 3.201963 14 C 3.333845 4.910069 2.853720 1.417183 1.952661 15 C 4.632658 3.624717 2.369900 2.459627 2.573274 16 C 5.205179 2.352532 3.637235 2.772100 2.588239 17 C 6.538311 1.349381 4.103650 4.159025 3.927305 18 C 7.284913 2.373315 3.641390 5.056805 4.923867 19 C 6.874887 3.612056 2.377381 4.866905 4.893531 20 C 5.646887 4.086034 1.370852 3.761955 3.919698 21 C 2.819526 5.913402 2.884837 2.401978 2.650684 22 C 1.787612 6.871230 4.197291 2.880949 2.960124 23 C 1.691674 8.729156 6.622411 4.452226 4.378692 24 C 2.566824 8.871846 6.090933 4.913835 4.861594 25 C 3.990061 10.141267 7.097861 6.368111 6.291304 26 C 4.670059 11.239350 8.447311 7.308960 7.206954 27 C 6.048576 12.447492 9.469223 8.650417 8.539275 28 C 6.764256 12.671267 9.339165 9.152113 9.051212 29 C 6.320410 11.713404 8.140798 8.426011 8.346881 30 C 5.016170 10.425411 6.934653 7.044014 6.979799 31 C 8.182697 13.999011 10.583172 10.572337 10.464169 32 H 8.234220 5.170443 5.292821 5.573168 6.132659 33 H 4.946677 5.645940 5.547435 2.714243 3.445587 34 H 4.889512 2.569654 4.530036 2.406604 2.087915 35 H 8.316815 2.597468 4.548717 6.102476 5.917200 36 H 3.768677 6.177197 2.220723 3.380046 3.600783 37 H 2.423803 9.527732 7.689331 5.227297 5.119364 38 H 4.368340 11.253027 8.817861 7.140715 7.032429 39 H 6.730736 13.312906 10.491413 9.429990 9.307229 40 H 7.160455 12.075554 8.284783 9.063752 8.993388 41 H 4.976600 9.731308 6.002758 6.619922 6.581692 42 H 4.807487 6.183073 2.382607 3.301081 4.070818 43 H 3.746415 6.600106 3.931771 2.496098 3.432437 6 7 8 9 10 6 N 0.000000 7 N 2.275881 0.000000 8 N 2.196830 1.361786 0.000000 9 N 7.967914 6.872166 5.992357 0.000000 10 N 15.510523 14.276575 13.465623 7.608826 0.000000 11 C 1.360824 1.324894 2.083410 7.946158 15.443686 12 C 1.321888 2.218672 1.350716 6.769030 14.272375 13 C 3.600646 2.436039 1.442656 4.619661 12.034244 14 C 4.293186 3.357433 2.473981 3.783139 11.383324 15 C 4.277271 3.157515 2.851951 4.756044 12.217203 16 C 4.096992 3.625094 3.388025 5.753720 13.180741 17 C 4.662827 4.144786 4.316304 6.864302 14.110738 18 C 5.359462 4.314454 4.794278 7.139549 14.154133 19 C 5.456727 3.893516 4.396720 6.365694 13.278682 20 C 4.956136 3.290131 3.462912 5.171685 12.312897 21 C 5.730118 4.562582 3.760897 2.382892 9.943137 22 C 6.697117 5.782121 4.810748 1.343566 8.906116 23 C 8.407886 7.892534 6.737916 2.313031 7.761050 24 C 8.817734 7.942965 6.937637 1.343821 6.858168 25 C 10.233440 9.241341 8.293610 2.435788 5.392845 26 C 11.217712 10.392827 9.359928 3.716728 4.833533 27 C 12.537056 11.614315 10.628595 4.858415 3.511819 28 C 12.960579 11.815270 10.951471 5.063660 2.593544 29 C 12.124766 10.820780 10.060535 4.217096 3.514671 30 C 10.758007 9.503134 8.713570 2.833329 4.835114 31 C 14.359440 13.161047 12.328518 6.457046 1.168763 32 H 2.150364 2.099133 3.125408 8.883916 16.348537 33 H 2.153356 3.243711 2.133621 6.576857 13.980990 34 H 3.945765 4.042137 3.536753 5.919710 13.359847 35 H 6.119605 5.169329 5.774987 8.115805 14.948935 36 H 6.244841 4.726111 4.193460 2.555417 9.744569 37 H 9.124856 8.786049 7.575066 3.348692 7.687733 38 H 11.049503 10.437740 9.314233 4.071423 5.635149 39 H 13.327030 12.510358 11.474164 5.822031 3.491624 40 H 12.634247 11.180034 10.528971 4.857177 3.495696 41 H 10.176107 8.773744 8.094475 2.469817 5.655417 42 H 4.224505 2.509086 2.055608 4.694122 11.867736 43 H 4.010940 3.253860 2.081151 4.500801 11.725882 11 12 13 14 15 11 C 0.000000 12 C 2.086955 0.000000 13 C 3.466653 2.523735 0.000000 14 C 4.263271 3.236533 1.550411 0.000000 15 C 3.966844 3.618385 2.530056 1.561440 0.000000 16 C 3.995207 3.689887 3.519010 2.559538 1.396098 17 C 4.338505 4.607925 4.641342 3.832067 2.400907 18 C 4.691083 5.370580 5.026035 4.365790 2.807016 19 C 4.626510 5.282867 4.365071 3.844922 2.410551 20 C 4.267386 4.486199 3.128445 2.579248 1.394485 21 C 5.615867 4.629193 2.492578 1.476529 2.479893 22 C 6.768731 5.490209 3.511895 2.568128 3.708171 23 C 8.748301 7.122543 5.523146 4.732665 5.963218 24 C 8.948172 7.560526 5.592499 4.791910 5.882805 25 C 10.303123 8.979460 6.908336 6.157823 7.163898 26 C 11.400450 9.931827 8.005708 7.287068 8.372400 27 C 12.665957 11.255835 9.245746 8.549477 9.576612 28 C 12.945522 11.715406 9.532118 8.844835 9.740974 29 C 11.995600 10.925837 8.635736 7.945218 8.728483 30 C 10.655291 9.558818 7.297134 6.572190 7.393242 31 C 14.313644 13.118292 10.901339 10.235898 11.094585 32 H 1.081322 3.130298 4.453636 5.212023 4.705099 33 H 3.148040 1.080236 2.850657 3.359115 4.043566 34 H 4.204878 3.471426 3.748467 2.775167 2.170810 35 H 5.406691 6.286040 6.088588 5.452830 3.893003 36 H 5.900376 5.254142 2.940412 2.194269 2.701649 37 H 9.573321 7.834497 6.423738 5.679839 6.929924 38 H 11.360048 9.748356 8.025937 7.321641 8.495396 39 H 13.526264 12.030656 10.113796 9.433544 10.506690 40 H 12.397504 11.480191 9.109630 8.446826 9.104826 41 H 9.963293 9.032759 6.689274 5.967582 6.656078 42 H 3.759667 3.344663 1.088445 2.183201 2.840616 43 H 4.132534 2.787504 1.093003 2.156083 3.467297 16 17 18 19 20 16 C 0.000000 17 C 1.388398 0.000000 18 C 2.434846 1.396726 0.000000 19 C 2.775939 2.376706 1.377927 0.000000 20 C 2.397691 2.736687 2.390319 1.368283 0.000000 21 C 3.617797 4.777498 5.096260 4.355151 3.050021 22 C 4.639026 5.857198 6.296613 5.640719 4.383824 23 C 6.643906 7.910963 8.528580 8.004139 6.782819 24 C 6.752098 7.921160 8.320217 7.632919 6.438386 25 C 8.072947 9.171796 9.462135 8.705875 7.566890 26 C 9.200483 10.342442 10.725432 10.028918 8.876178 27 C 10.439614 11.530994 11.831010 11.085264 9.974664 28 C 10.688782 11.684735 11.822317 10.986078 9.947643 29 C 9.740259 10.667072 10.692859 9.795778 8.802186 30 C 8.403466 9.375346 9.462539 8.590630 7.542629 31 C 12.052372 13.009375 13.091003 12.230523 11.234424 32 H 4.631448 4.674019 4.846594 4.877768 4.793429 33 H 4.056369 5.133887 6.053784 6.008005 5.109876 34 H 1.083187 2.135836 3.403566 3.857835 3.394342 35 H 3.403784 2.145071 1.088780 2.175105 3.393732 36 H 3.991274 4.934717 4.951002 3.986389 2.737958 37 H 7.514374 8.793902 9.488649 9.026208 7.814786 38 H 9.227494 10.431839 10.946295 10.337367 9.151208 39 H 11.322321 12.441005 12.800634 12.092304 10.968770 40 H 10.158888 10.991452 10.883329 9.926222 9.017852 41 H 7.727824 8.625342 8.601537 7.668091 6.663987 42 H 4.037937 4.978929 5.064163 4.152886 2.931848 43 H 4.373435 5.591791 6.075739 5.435328 4.163284 21 22 23 24 25 21 C 0.000000 22 C 1.380778 0.000000 23 C 3.797889 2.433884 0.000000 24 C 3.532484 2.227040 1.401369 0.000000 25 C 4.807687 3.603339 2.543299 1.465484 0.000000 26 C 6.023953 4.727806 3.003545 2.502624 1.402772 27 C 7.224675 5.985888 4.387509 3.771543 2.423078 28 C 7.427507 6.336663 5.207739 4.264642 2.799302 29 C 6.484221 5.552957 4.962385 3.754965 2.422956 30 C 5.118170 4.169909 3.791352 2.478496 1.403319 31 C 8.803822 7.746184 6.606588 5.689410 4.224083 32 H 6.530561 7.739511 9.783373 9.933491 11.267677 33 H 4.657529 5.270166 6.584264 7.200076 8.639863 34 H 3.915555 4.709781 6.423374 6.752582 8.133503 35 H 6.147270 7.325154 9.531858 9.295371 10.392744 36 H 1.084946 2.085165 4.464785 3.872799 4.929290 37 H 4.845108 3.497631 1.081564 2.235315 2.927659 38 H 6.198256 4.836246 2.689807 2.737065 2.165705 39 H 8.158393 6.874251 5.040388 4.648141 3.407180 40 H 6.970488 6.198028 5.910797 4.625058 3.407615 41 H 4.491204 3.782435 4.069613 2.669508 2.148710 42 H 2.685613 3.812747 5.960430 5.787292 6.975185 43 H 2.786749 3.418351 5.056981 5.274239 6.588481 26 27 28 29 30 26 C 0.000000 27 C 1.384595 0.000000 28 C 2.412002 1.403414 0.000000 29 C 2.791248 2.429983 1.403937 0.000000 30 C 2.417793 2.791378 2.412017 1.383965 0.000000 31 C 3.713740 2.449124 1.424781 2.451212 3.714682 32 H 12.399005 13.647119 13.875244 12.879212 11.553473 33 H 9.477038 10.829503 11.406286 10.727552 9.361636 34 H 9.147897 10.439264 10.825564 9.989071 8.633965 35 H 11.660978 12.732565 12.675025 11.522115 10.333387 36 H 6.256647 7.331865 7.328353 6.235954 4.935387 37 H 2.861951 4.192613 5.248569 5.290928 4.308022 38 H 1.085209 2.130818 3.389172 3.876384 3.407776 39 H 2.147635 1.084423 2.158430 3.411595 3.875780 40 H 3.875878 3.411436 2.158631 1.084654 2.147626 41 H 3.396444 3.875737 3.399219 2.146479 1.084446 42 H 8.154937 9.308350 9.446660 8.452800 7.168895 43 H 7.565362 8.823042 9.218792 8.440715 7.118778 31 32 33 34 35 31 C 0.000000 32 H 15.228939 0.000000 33 H 12.819775 4.163422 0.000000 34 H 12.214656 4.925870 3.586847 0.000000 35 H 13.910234 5.378154 6.997647 4.275254 0.000000 36 H 8.642902 6.714182 5.453697 4.528073 5.948372 37 H 6.574023 10.626152 7.188563 7.188420 10.484066 38 H 4.577896 12.391028 9.188210 9.049575 11.906855 39 H 2.670760 14.527945 11.537690 11.254878 13.708029 40 H 2.673280 13.228811 11.368859 10.506714 11.657696 41 H 4.594674 10.813254 8.947477 8.071484 9.450969 42 H 10.766684 4.603615 3.836102 4.497086 6.088450 43 H 10.590903 5.162985 2.770292 4.402982 7.145798 36 37 38 39 40 36 H 0.000000 37 H 5.543489 0.000000 38 H 6.604190 2.179836 0.000000 39 H 8.332198 4.632728 2.455311 0.000000 40 H 6.564550 6.318609 4.960983 4.305469 0.000000 41 H 4.128204 4.797236 4.300502 4.960154 2.480977 42 H 2.721887 6.921192 8.305187 10.227791 8.815212 43 H 3.396597 5.865486 7.494189 9.627233 9.000758 41 42 43 41 H 0.000000 42 H 6.461102 0.000000 43 H 6.643514 1.782190 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): 0.3451941 0.0570176 0.0542886 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 2809.5248833863 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 : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ 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-32963.chk" B after Tr= -0.000009 0.000006 -0.000004 Rot= 1.000000 -0.000000 0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37044588. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1267. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 2840 1364. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1264. Iteration 1 A^-1*A deviation from orthogonality is 1.93D-15 for 2879 2734. Error on total polarization charges = 0.00866 SCF Done: E(RM06L) = -1754.61364903 A.U. after 5 cycles NFock= 5 Conv=0.40D-08 -V/T= 2.0065 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000770 0.000000329 0.000000620 2 9 0.000001892 -0.000001343 -0.000000692 3 9 0.000000812 -0.000000783 -0.000000763 4 8 0.000000635 -0.000000897 0.000000531 5 1 0.000000065 -0.000000428 0.000000397 6 7 0.000001139 -0.000001943 0.000000964 7 7 0.000002185 -0.000001562 0.000000780 8 7 0.000000645 -0.000001469 0.000000708 9 7 -0.000000622 0.000000490 -0.000000355 10 7 -0.000002830 0.000002756 -0.000001267 11 6 0.000001684 -0.000001831 0.000001198 12 6 0.000001857 -0.000001174 0.000001544 13 6 0.000000309 -0.000000968 0.000000943 14 6 0.000000207 0.000000081 0.000000097 15 6 0.000001300 -0.000001210 -0.000000022 16 6 0.000001269 -0.000000860 -0.000000282 17 6 0.000001878 -0.000000875 -0.000000540 18 6 0.000001959 -0.000001427 -0.000000957 19 6 0.000001582 -0.000000805 -0.000001108 20 6 0.000001675 -0.000000475 -0.000000185 21 6 0.000000266 -0.000000350 0.000000075 22 6 -0.000000143 0.000000240 0.000000266 23 6 -0.000001020 0.000000706 0.000000116 24 6 -0.000001193 0.000000983 0.000000260 25 6 -0.000001446 0.000001369 -0.000000318 26 6 -0.000002022 0.000001672 0.000000113 27 6 -0.000002338 0.000002141 -0.000000380 28 6 -0.000002138 0.000001990 -0.000000911 29 6 -0.000001720 0.000001638 -0.000000787 30 6 -0.000001334 0.000001277 -0.000000660 31 6 -0.000002713 0.000002587 -0.000000653 32 1 0.000002213 -0.000002182 0.000000761 33 1 0.000000794 -0.000001393 0.000001574 34 1 0.000001054 -0.000001034 -0.000000019 35 1 0.000002304 -0.000001160 -0.000001387 36 1 0.000000192 -0.000000059 -0.000000248 37 1 -0.000001493 0.000000808 0.000000767 38 1 -0.000002076 0.000001401 0.000000294 39 1 -0.000002731 0.000002135 -0.000000002 40 1 -0.000001634 0.000001939 -0.000001233 41 1 -0.000000969 0.000001212 -0.000000868 42 1 0.000000781 -0.000000730 0.000000587 43 1 0.000000497 -0.000000797 0.000001045 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002830 RMS 0.000001272 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000406 RMS 0.000000096 Search for a local minimum. Step number 20 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 20 DE= -4.37D-11 DEPred=-2.41D-11 R= 1.81D+00 Trust test= 1.81D+00 RLast= 5.74D-05 DXMaxT set to 3.46D-01 ITU= 0 0 0 0 0 0 0 0 0 0 0 1 1 1 0 1 0 -1 1 0 Eigenvalues --- 0.00202 0.00477 0.00608 0.00963 0.01134 Eigenvalues --- 0.01262 0.01527 0.01569 0.01658 0.01798 Eigenvalues --- 0.01806 0.01830 0.01999 0.02041 0.02047 Eigenvalues --- 0.02074 0.02119 0.02125 0.02127 0.02170 Eigenvalues --- 0.02173 0.02193 0.02206 0.02212 0.02232 Eigenvalues --- 0.02265 0.02280 0.02356 0.02439 0.02462 Eigenvalues --- 0.02470 0.02604 0.03573 0.04569 0.05179 Eigenvalues --- 0.05538 0.06440 0.06903 0.07155 0.07548 Eigenvalues --- 0.08460 0.08517 0.09280 0.12726 0.13881 Eigenvalues --- 0.15487 0.15736 0.15872 0.15983 0.16002 Eigenvalues --- 0.16004 0.16006 0.16014 0.16039 0.16207 Eigenvalues --- 0.16393 0.17675 0.20314 0.21394 0.22077 Eigenvalues --- 0.22917 0.23059 0.23330 0.23673 0.23836 Eigenvalues --- 0.24008 0.24353 0.24822 0.24881 0.24975 Eigenvalues --- 0.25003 0.25291 0.25463 0.26064 0.26099 Eigenvalues --- 0.26484 0.30665 0.32270 0.33569 0.34133 Eigenvalues --- 0.34259 0.34617 0.34848 0.35024 0.35081 Eigenvalues --- 0.35142 0.35184 0.35285 0.35460 0.35667 Eigenvalues --- 0.35852 0.36200 0.36866 0.37927 0.39715 Eigenvalues --- 0.40566 0.41459 0.41622 0.41969 0.42301 Eigenvalues --- 0.43457 0.44352 0.44622 0.44997 0.45408 Eigenvalues --- 0.45840 0.46370 0.46676 0.46753 0.48941 Eigenvalues --- 0.48984 0.50996 0.51128 0.51342 0.52375 Eigenvalues --- 0.53228 0.54563 0.54903 0.55211 0.56060 Eigenvalues --- 0.58929 0.65526 1.22525 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 20 19 18 17 16 15 14 13 12 11 RFO step: Lambda=-1.20676339D-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= 2.02352081D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000963 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 3.37810 -0.00000 0.00000 0.00000 0.00000 3.37810 R2 3.19680 -0.00000 0.00000 -0.00000 -0.00000 3.19680 R3 2.54996 0.00000 0.00000 0.00000 0.00000 2.54996 R4 2.59054 -0.00000 0.00000 -0.00000 -0.00000 2.59053 R5 1.82721 0.00000 0.00000 0.00000 0.00000 1.82721 R6 2.67809 0.00000 0.00000 0.00000 0.00000 2.67809 R7 2.57158 0.00000 0.00000 0.00000 0.00000 2.57158 R8 2.49801 0.00000 0.00000 0.00000 0.00000 2.49801 R9 2.57340 0.00000 0.00000 0.00000 0.00000 2.57340 R10 2.50369 -0.00000 0.00000 -0.00000 -0.00000 2.50369 R11 2.55248 -0.00000 0.00000 -0.00000 -0.00000 2.55248 R12 2.72623 0.00000 0.00000 0.00000 0.00000 2.72623 R13 2.53897 -0.00000 0.00000 -0.00000 -0.00000 2.53897 R14 2.53945 0.00000 0.00000 0.00000 0.00000 2.53945 R15 2.20864 -0.00000 0.00000 -0.00000 -0.00000 2.20864 R16 2.04340 0.00000 0.00000 0.00000 0.00000 2.04340 R17 2.04135 0.00000 0.00000 0.00000 0.00000 2.04135 R18 2.92985 0.00000 0.00000 0.00000 0.00000 2.92985 R19 2.05686 0.00000 0.00000 0.00000 0.00000 2.05686 R20 2.06548 0.00000 0.00000 0.00000 0.00000 2.06548 R21 2.95069 -0.00000 0.00000 -0.00000 -0.00000 2.95069 R22 2.79024 0.00000 0.00000 -0.00000 -0.00000 2.79024 R23 2.63824 0.00000 0.00000 0.00000 0.00000 2.63824 R24 2.63519 0.00000 0.00000 0.00000 0.00000 2.63519 R25 2.62369 -0.00000 0.00000 -0.00000 -0.00000 2.62369 R26 2.04693 0.00000 0.00000 0.00000 0.00000 2.04693 R27 2.63943 -0.00000 0.00000 -0.00000 -0.00000 2.63943 R28 2.60390 -0.00000 0.00000 0.00000 0.00000 2.60390 R29 2.05750 0.00000 0.00000 0.00000 0.00000 2.05750 R30 2.58568 0.00000 0.00000 0.00000 0.00000 2.58568 R31 2.60929 -0.00000 0.00000 -0.00000 -0.00000 2.60929 R32 2.05025 0.00000 0.00000 0.00000 0.00000 2.05025 R33 2.64820 0.00000 0.00000 0.00000 0.00000 2.64820 R34 2.04386 0.00000 0.00000 0.00000 0.00000 2.04386 R35 2.76936 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1.95356 0.00000 0.00000 0.00000 0.00000 1.95356 A9 2.02203 0.00000 0.00000 0.00000 0.00000 2.02203 A10 2.14680 -0.00000 0.00000 -0.00000 -0.00000 2.14680 A11 2.11431 0.00000 0.00000 0.00000 0.00000 2.11431 A12 1.92968 0.00000 0.00000 0.00000 0.00000 1.92968 A13 2.21829 -0.00000 0.00000 0.00000 0.00000 2.21829 A14 2.13521 -0.00000 0.00000 -0.00000 -0.00000 2.13521 A15 1.94509 0.00000 0.00000 0.00000 0.00000 1.94509 A16 1.88130 -0.00000 0.00000 -0.00000 -0.00000 1.88130 A17 1.91200 -0.00000 0.00000 -0.00000 -0.00000 1.91200 A18 1.92729 -0.00000 0.00000 -0.00000 -0.00000 1.92729 A19 1.88587 0.00000 0.00000 0.00000 0.00000 1.88587 A20 1.91229 0.00000 0.00000 -0.00000 -0.00000 1.91229 A21 1.81945 0.00000 0.00000 -0.00000 -0.00000 1.81944 A22 1.94149 -0.00000 0.00000 -0.00000 -0.00000 1.94149 A23 1.95818 -0.00000 0.00000 -0.00000 -0.00000 1.95818 A24 1.89870 0.00000 0.00000 -0.00000 -0.00000 1.89870 A25 1.93457 -0.00000 0.00000 -0.00000 -0.00000 1.93457 A26 1.90940 0.00000 0.00000 0.00000 0.00000 1.90940 A27 2.09020 -0.00000 0.00000 0.00000 0.00000 2.09020 A28 2.11908 0.00000 0.00000 0.00000 0.00000 2.11908 A29 2.06744 -0.00000 0.00000 -0.00000 -0.00000 2.06744 A30 2.07935 0.00000 0.00000 0.00000 0.00000 2.07935 A31 2.12436 0.00000 0.00000 -0.00000 -0.00000 2.12436 A32 2.07795 -0.00000 0.00000 -0.00000 -0.00000 2.07795 A33 2.06762 -0.00000 0.00000 -0.00000 -0.00000 2.06762 A34 2.08713 -0.00000 0.00000 0.00000 0.00000 2.08713 A35 2.12770 0.00000 0.00000 0.00000 0.00000 2.12770 A36 2.05717 0.00000 0.00000 -0.00000 -0.00000 2.05717 A37 2.07338 0.00000 0.00000 0.00000 0.00000 2.07338 A38 2.15183 -0.00000 0.00000 -0.00000 -0.00000 2.15183 A39 2.11205 -0.00000 0.00000 0.00000 0.00000 2.11205 A40 2.05880 0.00000 0.00000 0.00000 0.00000 2.05881 A41 2.10204 -0.00000 0.00000 -0.00000 -0.00000 2.10204 A42 2.12060 -0.00000 0.00000 0.00000 0.00000 2.12060 A43 2.23347 -0.00000 0.00000 -0.00000 -0.00000 2.23347 A44 2.04309 0.00000 0.00000 0.00000 0.00000 2.04310 A45 2.00640 -0.00000 0.00000 -0.00000 -0.00000 2.00640 A46 1.96671 0.00000 0.00000 0.00000 0.00000 1.96671 A47 2.18565 -0.00000 0.00000 -0.00000 -0.00000 2.18565 A48 2.12939 0.00000 0.00000 0.00000 0.00000 2.12939 A49 1.95178 0.00000 0.00000 0.00000 0.00000 1.95178 A50 2.09870 0.00000 0.00000 -0.00000 -0.00000 2.09870 A51 2.23266 -0.00000 0.00000 -0.00000 -0.00000 2.23266 A52 2.00382 -0.00000 0.00000 -0.00000 -0.00000 2.00381 A53 2.09739 0.00000 0.00000 0.00000 0.00000 2.09739 A54 2.18196 0.00000 0.00000 0.00000 0.00000 2.18196 A55 2.12042 -0.00000 0.00000 -0.00000 -0.00000 2.12042 A56 2.08584 0.00000 0.00000 0.00000 0.00000 2.08584 A57 2.07692 -0.00000 0.00000 0.00000 0.00000 2.07692 A58 2.10757 -0.00000 0.00000 -0.00000 -0.00000 2.10757 A59 2.10296 -0.00000 0.00000 0.00000 0.00000 2.10296 A60 2.07264 0.00000 0.00000 0.00000 0.00000 2.07264 A61 2.09081 0.00000 0.00000 0.00000 0.00000 2.09081 A62 2.10124 -0.00000 0.00000 -0.00000 -0.00000 2.10124 A63 2.09113 0.00000 0.00000 0.00000 0.00000 2.09113 A64 2.09261 0.00000 0.00000 0.00000 0.00000 2.09261 A65 2.09413 0.00000 0.00000 -0.00000 -0.00000 2.09413 A66 2.09644 -0.00000 0.00000 -0.00000 -0.00000 2.09644 A67 2.09096 0.00000 0.00000 -0.00000 -0.00000 2.09096 A68 2.09038 0.00000 0.00000 0.00000 0.00000 2.09038 A69 2.10185 -0.00000 0.00000 0.00000 0.00000 2.10185 A70 2.10750 -0.00000 0.00000 -0.00000 -0.00000 2.10750 A71 2.07545 0.00000 0.00000 0.00000 0.00000 2.07545 A72 2.10023 -0.00000 0.00000 -0.00000 -0.00000 2.10023 A73 3.14113 -0.00000 0.00000 0.00000 0.00000 3.14113 A74 3.14172 0.00000 0.00000 0.00000 0.00000 3.14172 D1 -0.01439 -0.00000 0.00000 -0.00000 -0.00000 -0.01439 D2 3.07045 -0.00000 0.00000 -0.00000 -0.00000 3.07045 D3 0.00516 0.00000 0.00000 0.00000 0.00000 0.00517 D4 3.13710 0.00000 0.00000 0.00000 0.00000 3.13710 D5 -2.98085 -0.00000 0.00000 -0.00001 -0.00001 -2.98086 D6 -0.93749 -0.00000 0.00000 -0.00001 -0.00001 -0.93750 D7 1.20787 0.00000 0.00000 -0.00001 -0.00001 1.20786 D8 0.00353 -0.00000 0.00000 -0.00000 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-3.14124 -0.00000 0.00000 -0.00000 -0.00000 -3.14124 D101 3.14056 0.00000 0.00000 -0.00000 -0.00000 3.14056 D102 -0.00099 -0.00000 0.00000 -0.00000 -0.00000 -0.00099 D103 0.00071 -0.00000 0.00000 -0.00000 -0.00000 0.00071 D104 -3.14112 -0.00000 0.00000 0.00000 0.00000 -3.14112 D105 -3.14093 0.00000 0.00000 -0.00000 -0.00000 -3.14093 D106 0.00043 0.00000 0.00000 0.00000 0.00000 0.00043 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000035 0.000006 NO RMS Displacement 0.000010 0.000004 NO Predicted change in Energy=-1.667958D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.182394 5.355486 7.776792 2 9 0 0.038825 7.365498 1.075623 3 9 0 2.833910 10.168703 4.824938 4 8 0 2.572598 5.935358 5.053809 5 1 0 1.622455 5.756036 5.051800 6 7 0 4.939685 6.172372 1.644093 7 7 0 4.794109 8.217123 2.632746 8 7 0 4.642337 7.222618 3.550563 9 7 0 1.776941 7.735733 8.788361 10 7 0 0.072888 9.101881 16.076987 11 6 0 4.972540 7.526764 1.516095 12 6 0 4.719953 6.020908 2.938760 13 6 0 4.284176 7.530508 4.913715 14 6 0 2.765733 7.335392 5.158739 15 6 0 1.975172 8.100094 4.050435 16 6 0 1.292994 7.382881 3.065890 17 6 0 0.697766 8.071910 2.017753 18 6 0 0.722572 9.466384 1.942454 19 6 0 1.426249 10.151188 2.909182 20 6 0 2.050273 9.487339 3.930014 21 6 0 2.376696 7.854253 6.485227 22 6 0 2.092170 7.134678 7.628821 23 6 0 1.809794 5.510745 9.419601 24 6 0 1.629129 6.850540 9.788581 25 6 0 1.295980 7.313407 11.138548 26 6 0 1.194775 6.420073 12.215341 27 6 0 0.880209 6.874234 13.484943 28 6 0 0.660177 8.243319 13.701185 29 6 0 0.760207 9.145857 12.630457 30 6 0 1.075254 8.680512 11.365720 31 6 0 0.337464 8.715245 15.006231 32 1 0 5.142179 8.025154 0.571592 33 1 0 4.614070 5.090446 3.477220 34 1 0 1.262216 6.300135 3.068469 35 1 0 0.157568 9.959101 1.152870 36 1 0 2.322648 8.932051 6.597201 37 1 0 1.728330 4.632217 10.045168 38 1 0 1.366953 5.358741 12.068346 39 1 0 0.804674 6.178582 14.313397 40 1 0 0.590054 10.203580 12.799994 41 1 0 1.155178 9.370086 10.532580 42 1 0 4.570769 8.562433 5.107899 43 1 0 4.824935 6.866433 5.592861 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.317151 0.000000 3 F 5.683747 5.452323 0.000000 4 O 2.811253 4.928618 4.247574 0.000000 5 H 2.810614 4.572553 4.581563 0.966919 0.000000 6 N 6.773474 5.075937 5.524738 4.157576 4.773869 7 N 6.439816 5.075689 3.529412 4.000388 4.687021 8 N 5.234359 5.228582 3.684272 2.863670 3.677535 9 N 2.617869 7.914824 4.769198 4.221528 4.231424 10 N 9.347659 15.101560 11.634860 11.738223 11.625428 11 C 7.189971 4.955963 4.743630 4.561547 5.182640 12 C 5.503503 5.214611 4.931433 3.015275 3.758935 13 C 4.164783 5.725485 3.011848 2.343849 3.201964 14 C 3.333844 4.910068 2.853721 1.417184 1.952662 15 C 4.632661 3.624718 2.369901 2.459626 2.573276 16 C 5.205185 2.352532 3.637235 2.772099 2.588244 17 C 6.538318 1.349381 4.103650 4.159025 3.927310 18 C 7.284920 2.373315 3.641390 5.056805 4.923871 19 C 6.874891 3.612056 2.377380 4.866905 4.893533 20 C 5.646890 4.086034 1.370852 3.761956 3.919701 21 C 2.819526 5.913403 2.884838 2.401977 2.650680 22 C 1.787612 6.871238 4.197291 2.880949 2.960122 23 C 1.691673 8.729170 6.622410 4.452225 4.378692 24 C 2.566824 8.871860 6.090933 4.913834 4.861592 25 C 3.990061 10.141283 7.097860 6.368110 6.291302 26 C 4.670059 11.239366 8.447310 7.308959 7.206952 27 C 6.048576 12.447510 9.469222 8.650416 8.539273 28 C 6.764256 12.671285 9.339164 9.152112 9.051211 29 C 6.320411 11.713422 8.140798 8.426011 8.346879 30 C 5.016170 10.425428 6.934653 7.044014 6.979797 31 C 8.182697 13.999030 10.583171 10.572337 10.464168 32 H 8.234219 5.170436 5.292812 5.573174 6.132668 33 H 4.946677 5.645918 5.547433 2.714243 3.445588 34 H 4.889519 2.569654 4.530036 2.406603 2.087922 35 H 8.316822 2.597468 4.548717 6.102476 5.917205 36 H 3.768677 6.177196 2.220724 3.380046 3.600778 37 H 2.423803 9.527748 7.689330 5.227296 5.119365 38 H 4.368339 11.253042 8.817860 7.140714 7.032427 39 H 6.730736 13.312924 10.491412 9.429989 9.307227 40 H 7.160456 12.075572 8.284783 9.063752 8.993387 41 H 4.976601 9.731323 6.002758 6.619922 6.581690 42 H 4.807476 6.183075 2.382614 3.301081 4.070819 43 H 3.746404 6.600103 3.931778 2.496097 3.432435 6 7 8 9 10 6 N 0.000000 7 N 2.275881 0.000000 8 N 2.196830 1.361786 0.000000 9 N 7.967911 6.872163 5.992354 0.000000 10 N 15.510519 14.276566 13.465616 7.608826 0.000000 11 C 1.360824 1.324893 2.083410 7.946154 15.443677 12 C 1.321888 2.218672 1.350716 6.769030 14.272373 13 C 3.600646 2.436040 1.442657 4.619656 12.034235 14 C 4.293183 3.357439 2.473983 3.783139 11.383324 15 C 4.277258 3.157522 2.851948 4.756048 12.217210 16 C 4.096974 3.625104 3.388022 5.753727 13.180754 17 C 4.662804 4.144795 4.316300 6.864311 14.110755 18 C 5.359439 4.314461 4.794274 7.139558 14.154151 19 C 5.456708 3.893521 4.396716 6.365701 13.278694 20 C 4.956122 3.290135 3.462909 5.171689 12.312904 21 C 5.730116 4.562584 3.760897 2.382892 9.943137 22 C 6.697115 5.782121 4.810745 1.343566 8.906116 23 C 8.407883 7.892529 6.737909 2.313031 7.761050 24 C 8.817732 7.942961 6.937632 1.343822 6.858168 25 C 10.233437 9.241335 8.293604 2.435788 5.392845 26 C 11.217709 10.392820 9.359922 3.716728 4.833533 27 C 12.537053 11.614308 10.628588 4.858415 3.511819 28 C 12.960575 11.815262 10.951464 5.063660 2.593545 29 C 12.124762 10.820773 10.060530 4.217097 3.514671 30 C 10.758003 9.503128 8.713565 2.833329 4.835114 31 C 14.359436 13.161039 12.328512 6.457047 1.168763 32 H 2.150364 2.099134 3.125408 8.883911 16.348527 33 H 2.153357 3.243710 2.133620 6.576858 13.980990 34 H 3.945751 4.042149 3.536752 5.919716 13.359859 35 H 6.119580 5.169336 5.774983 8.115815 14.948956 36 H 6.244838 4.726113 4.193462 2.555417 9.744569 37 H 9.124853 8.786043 7.575058 3.348692 7.687733 38 H 11.049501 10.437734 9.314226 4.071423 5.635150 39 H 13.327026 12.510350 11.474157 5.822031 3.491624 40 H 12.634242 11.180028 10.528966 4.857178 3.495695 41 H 10.176103 8.773740 8.094471 2.469818 5.655417 42 H 4.224506 2.509084 2.055607 4.694113 11.867722 43 H 4.010943 3.253858 2.081151 4.500796 11.725872 11 12 13 14 15 11 C 0.000000 12 C 2.086955 0.000000 13 C 3.466652 2.523735 0.000000 14 C 4.263270 3.236534 1.550411 0.000000 15 C 3.966838 3.618378 2.530055 1.561439 0.000000 16 C 3.995201 3.689876 3.519008 2.559537 1.396098 17 C 4.338495 4.607912 4.641341 3.832067 2.400908 18 C 4.691071 5.370568 5.026036 4.365790 2.807016 19 C 4.626497 5.282857 4.365073 3.844922 2.410552 20 C 4.267376 4.486192 3.128447 2.579248 1.394485 21 C 5.615864 4.629194 2.492578 1.476529 2.479894 22 C 6.768728 5.490209 3.511890 2.568128 3.708175 23 C 8.748297 7.122541 5.523135 4.732664 5.963223 24 C 8.948168 7.560525 5.592491 4.791910 5.882810 25 C 10.303117 8.979458 6.908328 6.157823 7.163904 26 C 11.400444 9.931826 8.005698 7.287067 8.372405 27 C 12.665950 11.255833 9.245736 8.549477 9.576618 28 C 12.945515 11.715404 9.532109 8.844834 9.740981 29 C 11.995593 10.925836 8.635729 7.945218 8.728490 30 C 10.655284 9.558817 7.297127 6.572190 7.393249 31 C 14.313636 13.118289 10.901331 10.235897 11.094592 32 H 1.081322 3.130298 4.453636 5.212023 4.705093 33 H 3.148040 1.080236 2.850657 3.359113 4.043555 34 H 4.204877 3.471418 3.748465 2.775167 2.170810 35 H 5.406677 6.286027 6.088589 5.452830 3.893003 36 H 5.900373 5.254143 2.940416 2.194269 2.701649 37 H 9.573316 7.834494 6.423725 5.679838 6.929930 38 H 11.360043 9.748354 8.025927 7.321640 8.495401 39 H 13.526257 12.030654 10.113786 9.433543 10.506696 40 H 12.397496 11.480190 9.109625 8.446826 9.104833 41 H 9.963287 9.032758 6.689269 5.967582 6.656085 42 H 3.759666 3.344663 1.088445 2.183201 2.840618 43 H 4.132535 2.787505 1.093003 2.156084 3.467297 16 17 18 19 20 16 C 0.000000 17 C 1.388398 0.000000 18 C 2.434846 1.396726 0.000000 19 C 2.775939 2.376706 1.377927 0.000000 20 C 2.397691 2.736687 2.390319 1.368283 0.000000 21 C 3.617799 4.777500 5.096262 4.355153 3.050023 22 C 4.639033 5.857205 6.296620 5.640725 4.383827 23 C 6.643916 7.910975 8.528591 8.004147 6.782824 24 C 6.752107 7.921172 8.320228 7.632927 6.438392 25 C 8.072957 9.171810 9.462148 8.705885 7.566895 26 C 9.200494 10.342455 10.725446 10.028927 8.876184 27 C 10.439625 11.531009 11.831025 11.085274 9.974670 28 C 10.688794 11.684750 11.822332 10.986089 9.947650 29 C 9.740271 10.667088 10.692874 9.795789 8.802193 30 C 8.403477 9.375361 9.462553 8.590641 7.542636 31 C 12.052384 13.009392 13.091020 12.230535 11.234431 32 H 4.631443 4.674010 4.846580 4.877754 4.793419 33 H 4.056353 5.133868 6.053767 6.007993 5.109867 34 H 1.083187 2.135836 3.403566 3.857835 3.394342 35 H 3.403784 2.145071 1.088780 2.175105 3.393732 36 H 3.991274 4.934717 4.951002 3.986390 2.737959 37 H 7.514385 8.793915 9.488661 9.026217 7.814791 38 H 9.227503 10.431851 10.946307 10.337376 9.151213 39 H 11.322332 12.441020 12.800649 12.092314 10.968776 40 H 10.158900 10.991467 10.883345 9.926234 9.017860 41 H 7.727835 8.625356 8.601551 7.668102 6.663994 42 H 4.037939 4.978932 5.064168 4.152891 2.931853 43 H 4.373432 5.591788 6.075739 5.435330 4.163287 21 22 23 24 25 21 C 0.000000 22 C 1.380778 0.000000 23 C 3.797888 2.433883 0.000000 24 C 3.532484 2.227040 1.401370 0.000000 25 C 4.807687 3.603338 2.543300 1.465484 0.000000 26 C 6.023953 4.727805 3.003545 2.502624 1.402772 27 C 7.224675 5.985888 4.387509 3.771542 2.423078 28 C 7.427507 6.336663 5.207739 4.264642 2.799302 29 C 6.484221 5.552957 4.962385 3.754965 2.422956 30 C 5.118170 4.169909 3.791352 2.478496 1.403319 31 C 8.803822 7.746184 6.606588 5.689410 4.224083 32 H 6.530558 7.739508 9.783369 9.933486 11.267670 33 H 4.657529 5.270166 6.584262 7.200076 8.639862 34 H 3.915557 4.709787 6.423384 6.752591 8.133513 35 H 6.147272 7.325162 9.531871 9.295384 10.392760 36 H 1.084947 2.085165 4.464784 3.872799 4.929289 37 H 4.845108 3.497631 1.081565 2.235316 2.927659 38 H 6.198255 4.836246 2.689807 2.737065 2.165705 39 H 8.158392 6.874251 5.040388 4.648140 3.407180 40 H 6.970488 6.198028 5.910798 4.625058 3.407615 41 H 4.491204 3.782436 4.069614 2.669509 2.148710 42 H 2.685611 3.812739 5.960415 5.787280 6.975172 43 H 2.786751 3.418346 5.056966 5.274230 6.588471 26 27 28 29 30 26 C 0.000000 27 C 1.384595 0.000000 28 C 2.412002 1.403413 0.000000 29 C 2.791248 2.429983 1.403937 0.000000 30 C 2.417794 2.791378 2.412017 1.383965 0.000000 31 C 3.713740 2.449124 1.424781 2.451212 3.714682 32 H 12.398999 13.647111 13.875235 12.879203 11.553466 33 H 9.477037 10.829503 11.406285 10.727552 9.361636 34 H 9.147906 10.439274 10.825575 9.989082 8.633975 35 H 11.660994 12.732582 12.675044 11.522133 10.333404 36 H 6.256647 7.331864 7.328353 6.235953 4.935386 37 H 2.861951 4.192613 5.248569 5.290929 4.308023 38 H 1.085209 2.130818 3.389172 3.876384 3.407776 39 H 2.147635 1.084423 2.158430 3.411595 3.875780 40 H 3.875879 3.411436 2.158631 1.084654 2.147626 41 H 3.396444 3.875737 3.399219 2.146479 1.084446 42 H 8.154922 9.308335 9.446646 8.452789 7.168883 43 H 7.565351 8.823031 9.218782 8.440707 7.118770 31 32 33 34 35 31 C 0.000000 32 H 15.228930 0.000000 33 H 12.819775 4.163422 0.000000 34 H 12.214667 4.925870 3.586830 0.000000 35 H 13.910254 5.378139 6.997629 4.275254 0.000000 36 H 8.642902 6.714178 5.453699 4.528073 5.948373 37 H 6.574023 10.626148 7.188561 7.188431 10.484081 38 H 4.577896 12.391022 9.188209 9.049584 11.906870 39 H 2.670760 14.527938 11.537689 11.254889 13.708047 40 H 2.673280 13.228802 11.368860 10.506725 11.657715 41 H 4.594674 10.813246 8.947477 8.071493 9.450985 42 H 10.766670 4.603614 3.836102 4.497087 6.088455 43 H 10.590894 5.162986 2.770295 4.402979 7.145798 36 37 38 39 40 36 H 0.000000 37 H 5.543489 0.000000 38 H 6.604190 2.179835 0.000000 39 H 8.332198 4.632728 2.455311 0.000000 40 H 6.564550 6.318610 4.960983 4.305469 0.000000 41 H 4.128204 4.797237 4.300502 4.960154 2.480977 42 H 2.721890 6.921176 8.305172 10.227776 8.815202 43 H 3.396604 5.865469 7.494176 9.627221 9.000752 41 42 43 41 H 0.000000 42 H 6.461093 0.000000 43 H 6.643509 1.782190 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): 0.3451949 0.0570175 0.0542886 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 2809.5249123762 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 : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ 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-32963.chk" B after Tr= 0.000000 0.000000 -0.000001 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37044588. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 613. Iteration 1 A*A^-1 deviation from orthogonality is 1.67D-15 for 2990 1227. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 2134. Iteration 1 A^-1*A deviation from orthogonality is 2.12D-15 for 2835 2590. Error on total polarization charges = 0.00866 SCF Done: E(RM06L) = -1754.61364903 A.U. after 5 cycles NFock= 5 Conv=0.52D-08 -V/T= 2.0065 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000408 0.000000278 0.000000637 2 9 0.000001878 -0.000001333 -0.000000741 3 9 0.000000894 -0.000000898 -0.000000767 4 8 0.000000608 -0.000000669 0.000000519 5 1 0.000000178 -0.000000413 0.000000306 6 7 0.000001838 -0.000001811 0.000001372 7 7 0.000000455 -0.000001523 0.000000468 8 7 0.000002160 -0.000001369 0.000001027 9 7 -0.000000575 0.000000599 -0.000000006 10 7 -0.000002876 0.000002793 -0.000001150 11 6 0.000002344 -0.000001906 0.000001132 12 6 0.000000137 -0.000001372 0.000001232 13 6 0.000000655 -0.000000855 0.000000909 14 6 0.000000457 -0.000000358 -0.000000054 15 6 0.000001058 -0.000000737 -0.000000308 16 6 0.000001352 -0.000000944 -0.000000131 17 6 0.000001812 -0.000000938 -0.000000475 18 6 0.000001994 -0.000001233 -0.000001019 19 6 0.000001634 -0.000001070 -0.000001041 20 6 0.000001635 -0.000000657 -0.000000090 21 6 0.000000271 -0.000000132 0.000000030 22 6 -0.000000455 0.000000088 0.000000019 23 6 -0.000001372 0.000000712 0.000000420 24 6 -0.000000988 0.000000865 0.000000103 25 6 -0.000001459 0.000001321 -0.000000325 26 6 -0.000002016 0.000001668 0.000000055 27 6 -0.000002319 0.000001976 -0.000000342 28 6 -0.000002196 0.000002087 -0.000000739 29 6 -0.000001713 0.000001685 -0.000000880 30 6 -0.000001337 0.000001297 -0.000000667 31 6 -0.000002637 0.000002527 -0.000000845 32 1 0.000002271 -0.000002171 0.000000864 33 1 0.000000802 -0.000001368 0.000001513 34 1 0.000001110 -0.000000942 -0.000000022 35 1 0.000002326 -0.000001205 -0.000001355 36 1 0.000000274 -0.000000072 -0.000000273 37 1 -0.000001509 0.000000921 0.000000681 38 1 -0.000002083 0.000001475 0.000000320 39 1 -0.000002731 0.000002181 -0.000000028 40 1 -0.000001624 0.000001890 -0.000001240 41 1 -0.000000966 0.000001165 -0.000000842 42 1 0.000000749 -0.000000754 0.000000555 43 1 0.000000373 -0.000000798 0.000001176 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002876 RMS 0.000001272 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000488 RMS 0.000000089 Search for a local minimum. Step number 21 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 21 DE= 8.64D-12 DEPred=-1.67D-11 R=-5.18D-01 Trust test=-5.18D-01 RLast= 4.72D-05 DXMaxT set to 1.73D-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 --- 0.00197 0.00428 0.00633 0.00947 0.01135 Eigenvalues --- 0.01262 0.01524 0.01567 0.01665 0.01799 Eigenvalues --- 0.01807 0.01830 0.01997 0.02041 0.02047 Eigenvalues --- 0.02082 0.02119 0.02124 0.02127 0.02170 Eigenvalues --- 0.02173 0.02193 0.02206 0.02212 0.02230 Eigenvalues --- 0.02259 0.02292 0.02357 0.02444 0.02463 Eigenvalues --- 0.02471 0.02984 0.03629 0.04536 0.05171 Eigenvalues --- 0.05537 0.06467 0.06874 0.07134 0.07514 Eigenvalues --- 0.08461 0.08530 0.09246 0.12733 0.13837 Eigenvalues --- 0.15305 0.15743 0.15886 0.15981 0.15999 Eigenvalues --- 0.16003 0.16006 0.16013 0.16040 0.16217 Eigenvalues --- 0.16366 0.17704 0.20297 0.21173 0.22073 Eigenvalues --- 0.22898 0.23024 0.23329 0.23663 0.23829 Eigenvalues --- 0.24006 0.24342 0.24795 0.24861 0.24973 Eigenvalues --- 0.24999 0.25315 0.25402 0.26050 0.26085 Eigenvalues --- 0.26529 0.30579 0.32182 0.33498 0.34120 Eigenvalues --- 0.34255 0.34619 0.34850 0.35026 0.35086 Eigenvalues --- 0.35143 0.35188 0.35288 0.35460 0.35656 Eigenvalues --- 0.35833 0.36196 0.36696 0.37779 0.39788 Eigenvalues --- 0.40478 0.41421 0.41613 0.41984 0.42305 Eigenvalues --- 0.43403 0.44254 0.44574 0.44878 0.45343 Eigenvalues --- 0.45874 0.46388 0.46690 0.46755 0.48929 Eigenvalues --- 0.49086 0.51002 0.51158 0.51393 0.52320 Eigenvalues --- 0.53266 0.54680 0.54868 0.54986 0.56089 Eigenvalues --- 0.58912 0.65516 1.22503 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 21 20 19 18 17 16 15 14 13 12 RFO step: Lambda=-1.55093398D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.96926697D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000947 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 3.37810 -0.00000 0.00000 0.00000 0.00000 3.37810 R2 3.19680 0.00000 0.00000 -0.00000 -0.00000 3.19680 R3 2.54996 0.00000 0.00000 -0.00000 -0.00000 2.54996 R4 2.59053 -0.00000 0.00000 -0.00000 -0.00000 2.59053 R5 1.82721 0.00000 0.00000 0.00000 0.00000 1.82721 R6 2.67809 0.00000 0.00000 0.00000 0.00000 2.67809 R7 2.57158 -0.00000 0.00000 0.00000 0.00000 2.57158 R8 2.49801 -0.00000 0.00000 0.00000 0.00000 2.49801 R9 2.57340 0.00000 0.00000 0.00000 0.00000 2.57340 R10 2.50369 -0.00000 0.00000 -0.00000 -0.00000 2.50369 R11 2.55248 -0.00000 0.00000 -0.00000 -0.00000 2.55248 R12 2.72623 0.00000 0.00000 0.00000 0.00000 2.72623 R13 2.53897 0.00000 0.00000 0.00000 0.00000 2.53897 R14 2.53945 -0.00000 0.00000 0.00000 0.00000 2.53945 R15 2.20864 -0.00000 0.00000 -0.00000 -0.00000 2.20864 R16 2.04340 0.00000 0.00000 0.00000 0.00000 2.04340 R17 2.04135 0.00000 0.00000 0.00000 0.00000 2.04135 R18 2.92985 -0.00000 0.00000 -0.00000 -0.00000 2.92985 R19 2.05686 0.00000 0.00000 0.00000 0.00000 2.05686 R20 2.06548 0.00000 0.00000 0.00000 0.00000 2.06548 R21 2.95069 -0.00000 0.00000 -0.00000 -0.00000 2.95069 R22 2.79024 0.00000 0.00000 0.00000 0.00000 2.79024 R23 2.63824 -0.00000 0.00000 -0.00000 -0.00000 2.63824 R24 2.63519 -0.00000 0.00000 -0.00000 -0.00000 2.63519 R25 2.62369 0.00000 0.00000 0.00000 0.00000 2.62369 R26 2.04693 0.00000 0.00000 0.00000 0.00000 2.04693 R27 2.63943 -0.00000 0.00000 -0.00000 -0.00000 2.63943 R28 2.60390 -0.00000 0.00000 -0.00000 -0.00000 2.60390 R29 2.05750 0.00000 0.00000 0.00000 0.00000 2.05750 R30 2.58568 0.00000 0.00000 -0.00000 -0.00000 2.58568 R31 2.60929 0.00000 0.00000 0.00000 0.00000 2.60929 R32 2.05025 0.00000 0.00000 0.00000 0.00000 2.05025 R33 2.64820 -0.00000 0.00000 -0.00000 -0.00000 2.64820 R34 2.04386 0.00000 0.00000 -0.00000 -0.00000 2.04386 R35 2.76936 -0.00000 0.00000 -0.00000 -0.00000 2.76936 R36 2.65086 0.00000 0.00000 0.00000 0.00000 2.65086 R37 2.65189 -0.00000 0.00000 -0.00000 -0.00000 2.65189 R38 2.61651 -0.00000 0.00000 0.00000 0.00000 2.61651 R39 2.05075 0.00000 0.00000 0.00000 0.00000 2.05075 R40 2.65207 0.00000 0.00000 -0.00000 -0.00000 2.65207 R41 2.04926 0.00000 0.00000 0.00000 0.00000 2.04926 R42 2.65306 -0.00000 0.00000 0.00000 0.00000 2.65306 R43 2.69245 0.00000 0.00000 0.00000 0.00000 2.69245 R44 2.61532 0.00000 0.00000 0.00000 0.00000 2.61532 R45 2.04970 0.00000 0.00000 0.00000 0.00000 2.04970 R46 2.04931 0.00000 0.00000 0.00000 0.00000 2.04931 A1 1.54872 0.00000 0.00000 0.00000 0.00000 1.54872 A2 1.89366 -0.00000 0.00000 -0.00000 -0.00000 1.89366 A3 1.78255 0.00000 0.00000 0.00000 0.00000 1.78255 A4 1.77473 -0.00000 0.00000 0.00000 0.00000 1.77473 A5 1.91564 0.00000 0.00000 -0.00000 -0.00000 1.91564 A6 2.10441 0.00000 0.00000 -0.00000 -0.00000 2.10441 A7 2.25509 -0.00000 0.00000 -0.00000 -0.00000 2.25509 A8 1.95356 0.00000 0.00000 0.00000 0.00000 1.95357 A9 2.02203 0.00000 0.00000 -0.00000 -0.00000 2.02203 A10 2.14680 -0.00000 0.00000 -0.00000 -0.00000 2.14680 A11 2.11431 0.00000 0.00000 0.00000 0.00000 2.11431 A12 1.92968 -0.00000 0.00000 -0.00000 -0.00000 1.92968 A13 2.21829 -0.00000 0.00000 0.00000 0.00000 2.21829 A14 2.13521 0.00000 0.00000 -0.00000 -0.00000 2.13521 A15 1.94509 -0.00000 0.00000 -0.00000 -0.00000 1.94509 A16 1.88130 0.00000 0.00000 -0.00000 -0.00000 1.88130 A17 1.91200 0.00000 0.00000 0.00000 0.00000 1.91200 A18 1.92729 0.00000 0.00000 -0.00000 -0.00000 1.92729 A19 1.88587 0.00000 0.00000 0.00000 0.00000 1.88587 A20 1.91229 -0.00000 0.00000 0.00000 0.00000 1.91229 A21 1.81944 0.00000 0.00000 -0.00000 -0.00000 1.81944 A22 1.94149 -0.00000 0.00000 0.00000 0.00000 1.94149 A23 1.95818 0.00000 0.00000 0.00000 0.00000 1.95818 A24 1.89870 -0.00000 0.00000 -0.00000 -0.00000 1.89870 A25 1.93457 -0.00000 0.00000 -0.00000 -0.00000 1.93457 A26 1.90940 0.00000 0.00000 0.00000 0.00000 1.90940 A27 2.09020 0.00000 0.00000 0.00000 0.00000 2.09020 A28 2.11908 -0.00000 0.00000 -0.00000 -0.00000 2.11908 A29 2.06744 0.00000 0.00000 -0.00000 -0.00000 2.06744 A30 2.07935 -0.00000 0.00000 0.00000 0.00000 2.07935 A31 2.12436 0.00000 0.00000 0.00000 0.00000 2.12436 A32 2.07795 -0.00000 0.00000 -0.00000 -0.00000 2.07795 A33 2.06762 -0.00000 0.00000 -0.00000 -0.00000 2.06762 A34 2.08713 -0.00000 0.00000 0.00000 0.00000 2.08713 A35 2.12770 0.00000 0.00000 -0.00000 -0.00000 2.12770 A36 2.05717 -0.00000 0.00000 -0.00000 -0.00000 2.05717 A37 2.07338 0.00000 0.00000 0.00000 0.00000 2.07338 A38 2.15183 -0.00000 0.00000 0.00000 0.00000 2.15183 A39 2.11205 0.00000 0.00000 0.00000 0.00000 2.11205 A40 2.05881 0.00000 0.00000 -0.00000 -0.00000 2.05880 A41 2.10204 0.00000 0.00000 0.00000 0.00000 2.10204 A42 2.12060 -0.00000 0.00000 -0.00000 -0.00000 2.12060 A43 2.23347 0.00000 0.00000 0.00000 0.00000 2.23347 A44 2.04310 0.00000 0.00000 0.00000 0.00000 2.04310 A45 2.00640 -0.00000 0.00000 -0.00000 -0.00000 2.00640 A46 1.96671 -0.00000 0.00000 -0.00000 -0.00000 1.96671 A47 2.18565 0.00000 0.00000 0.00000 0.00000 2.18565 A48 2.12939 -0.00000 0.00000 0.00000 0.00000 2.12939 A49 1.95178 -0.00000 0.00000 0.00000 0.00000 1.95178 A50 2.09870 0.00000 0.00000 0.00000 0.00000 2.09870 A51 2.23266 -0.00000 0.00000 -0.00000 -0.00000 2.23266 A52 2.00381 0.00000 0.00000 -0.00000 -0.00000 2.00381 A53 2.09739 -0.00000 0.00000 -0.00000 -0.00000 2.09739 A54 2.18196 0.00000 0.00000 0.00000 0.00000 2.18196 A55 2.12042 0.00000 0.00000 0.00000 0.00000 2.12042 A56 2.08584 -0.00000 0.00000 -0.00000 -0.00000 2.08584 A57 2.07692 -0.00000 0.00000 -0.00000 -0.00000 2.07692 A58 2.10757 0.00000 0.00000 0.00000 0.00000 2.10757 A59 2.10296 -0.00000 0.00000 0.00000 0.00000 2.10296 A60 2.07264 -0.00000 0.00000 -0.00000 -0.00000 2.07264 A61 2.09081 -0.00000 0.00000 -0.00000 -0.00000 2.09081 A62 2.10124 0.00000 0.00000 0.00000 0.00000 2.10124 A63 2.09113 -0.00000 0.00000 0.00000 0.00000 2.09113 A64 2.09261 -0.00000 0.00000 -0.00000 -0.00000 2.09261 A65 2.09413 0.00000 0.00000 -0.00000 -0.00000 2.09413 A66 2.09644 -0.00000 0.00000 0.00000 0.00000 2.09644 A67 2.09096 0.00000 0.00000 0.00000 0.00000 2.09096 A68 2.09038 -0.00000 0.00000 -0.00000 -0.00000 2.09038 A69 2.10185 -0.00000 0.00000 0.00000 0.00000 2.10185 A70 2.10750 0.00000 0.00000 0.00000 0.00000 2.10750 A71 2.07545 0.00000 0.00000 0.00000 0.00000 2.07545 A72 2.10023 -0.00000 0.00000 -0.00000 -0.00000 2.10023 A73 3.14113 -0.00000 0.00000 -0.00000 -0.00000 3.14113 A74 3.14172 0.00000 0.00000 -0.00000 -0.00000 3.14172 D1 -0.01439 0.00000 0.00000 0.00000 0.00000 -0.01439 D2 3.07045 0.00000 0.00000 0.00000 0.00000 3.07045 D3 0.00517 -0.00000 0.00000 -0.00000 -0.00000 0.00516 D4 3.13710 -0.00000 0.00000 -0.00000 -0.00000 3.13710 D5 -2.98086 -0.00000 0.00000 -0.00000 -0.00000 -2.98086 D6 -0.93750 -0.00000 0.00000 -0.00000 -0.00000 -0.93750 D7 1.20786 0.00000 0.00000 -0.00000 -0.00000 1.20786 D8 0.00353 -0.00000 0.00000 0.00000 0.00000 0.00353 D9 3.13495 0.00000 0.00000 0.00000 0.00000 3.13495 D10 -0.01219 -0.00000 0.00000 -0.00001 -0.00001 -0.01220 D11 3.13325 0.00000 0.00000 0.00000 0.00000 3.13325 D12 -0.01355 -0.00000 0.00000 -0.00002 -0.00002 -0.01357 D13 -3.03122 -0.00000 0.00000 -0.00001 -0.00001 -3.03123 D14 0.00622 0.00000 0.00000 0.00001 0.00001 0.00623 D15 -3.12541 0.00000 0.00000 0.00001 0.00001 -3.12540 D16 0.01713 0.00000 0.00000 0.00002 0.00002 0.01715 D17 -3.12810 0.00000 0.00000 0.00001 0.00001 -3.12809 D18 3.02095 0.00000 0.00000 0.00001 0.00001 3.02096 D19 -0.12428 -0.00000 0.00000 -0.00000 -0.00000 -0.12428 D20 1.72313 -0.00000 0.00000 -0.00000 -0.00000 1.72313 D21 -0.39432 -0.00000 0.00000 -0.00000 -0.00000 -0.39432 D22 -2.47397 -0.00000 0.00000 -0.00000 -0.00000 -2.47397 D23 -1.26777 0.00000 0.00000 0.00001 0.00001 -1.26776 D24 2.89797 0.00000 0.00000 0.00001 0.00001 2.89797 D25 0.81832 0.00000 0.00000 0.00001 0.00001 0.81832 D26 0.01982 -0.00000 0.00000 -0.00000 -0.00000 0.01982 D27 -3.06711 -0.00000 0.00000 -0.00000 -0.00000 -3.06711 D28 -0.01619 -0.00000 0.00000 -0.00000 -0.00000 -0.01619 D29 3.13169 0.00000 0.00000 0.00000 0.00000 3.13170 D30 1.18803 -0.00000 0.00000 -0.00001 -0.00001 1.18802 D31 -0.88475 -0.00000 0.00000 -0.00001 -0.00001 -0.88476 D32 -2.98486 -0.00000 0.00000 -0.00001 -0.00001 -2.98487 D33 -3.00471 -0.00000 0.00000 -0.00001 -0.00001 -3.00472 D34 1.20570 -0.00000 0.00000 -0.00001 -0.00001 1.20569 D35 -0.89441 -0.00000 0.00000 -0.00001 -0.00001 -0.89442 D36 -0.91349 -0.00000 0.00000 -0.00001 -0.00001 -0.91349 D37 -2.98626 0.00000 0.00000 -0.00001 -0.00001 -2.98627 D38 1.19681 -0.00000 0.00000 -0.00001 -0.00001 1.19680 D39 -0.08647 0.00000 0.00000 -0.00000 -0.00000 -0.08647 D40 -3.10420 0.00000 0.00000 0.00000 0.00000 -3.10420 D41 1.90799 0.00000 0.00000 -0.00000 -0.00000 1.90798 D42 -1.10974 0.00000 0.00000 -0.00000 -0.00000 -1.10974 D43 -2.25960 -0.00000 0.00000 -0.00000 -0.00000 -2.25960 D44 1.00586 -0.00000 0.00000 -0.00000 -0.00000 1.00586 D45 0.20934 0.00000 0.00000 0.00001 0.00001 0.20935 D46 -2.95604 -0.00000 0.00000 0.00000 0.00000 -2.95604 D47 -1.81675 0.00000 0.00000 0.00001 0.00001 -1.81674 D48 1.30105 0.00000 0.00000 0.00001 0.00001 1.30105 D49 2.37270 0.00000 0.00000 0.00001 0.00001 2.37271 D50 -0.79269 0.00000 0.00000 0.00001 0.00001 -0.79268 D51 -3.03895 0.00000 0.00000 0.00000 0.00000 -3.03895 D52 0.04278 0.00000 0.00000 0.00000 0.00000 0.04278 D53 -0.01757 -0.00000 0.00000 -0.00000 -0.00000 -0.01757 D54 3.06415 -0.00000 0.00000 0.00000 0.00000 3.06415 D55 -0.00968 0.00000 0.00000 0.00000 0.00000 -0.00967 D56 3.06876 -0.00000 0.00000 -0.00000 -0.00000 3.06876 D57 -3.02897 0.00000 0.00000 0.00000 0.00000 -3.02897 D58 0.04946 -0.00000 0.00000 0.00000 0.00000 0.04946 D59 -3.13850 0.00000 0.00000 0.00000 0.00000 -3.13850 D60 -0.03830 0.00000 0.00000 0.00000 0.00000 -0.03830 D61 0.06134 0.00000 0.00000 -0.00000 -0.00000 0.06134 D62 -3.12163 0.00000 0.00000 0.00000 0.00000 -3.12163 D63 -3.12128 -0.00000 0.00000 0.00000 0.00000 -3.12128 D64 0.06181 -0.00000 0.00000 -0.00000 -0.00000 0.06181 D65 0.06215 -0.00000 0.00000 -0.00000 -0.00000 0.06215 D66 -3.03794 -0.00000 0.00000 -0.00000 -0.00000 -3.03794 D67 -0.03000 0.00000 0.00000 -0.00000 -0.00000 -0.03000 D68 3.06808 0.00000 0.00000 -0.00000 -0.00000 3.06808 D69 3.05150 -0.00000 0.00000 -0.00000 -0.00000 3.05150 D70 -0.02539 0.00000 0.00000 0.00000 0.00000 -0.02539 D71 0.03531 0.00000 0.00000 -0.00000 -0.00000 0.03531 D72 3.11515 -0.00000 0.00000 -0.00000 -0.00000 3.11515 D73 -3.08291 0.00000 0.00000 -0.00000 -0.00000 -3.08291 D74 -0.00307 -0.00000 0.00000 -0.00000 -0.00000 -0.00307 D75 0.00498 0.00000 0.00000 0.00000 0.00000 0.00498 D76 3.13993 0.00000 0.00000 0.00000 0.00000 3.13993 D77 -3.12604 -0.00000 0.00000 0.00000 0.00000 -3.12603 D78 0.00891 -0.00000 0.00000 -0.00000 -0.00000 0.00891 D79 -3.09050 -0.00000 0.00000 0.00000 0.00000 -3.09050 D80 0.04843 -0.00000 0.00000 0.00000 0.00000 0.04843 D81 0.05807 0.00000 0.00000 0.00000 0.00000 0.05807 D82 -3.08619 0.00000 0.00000 0.00000 0.00000 -3.08618 D83 3.14061 -0.00000 0.00000 -0.00000 -0.00000 3.14061 D84 0.00433 -0.00000 0.00000 -0.00000 -0.00000 0.00433 D85 0.00166 -0.00000 0.00000 0.00000 0.00000 0.00166 D86 -3.13462 -0.00000 0.00000 0.00000 0.00000 -3.13462 D87 -3.14068 -0.00000 0.00000 0.00000 0.00000 -3.14068 D88 0.00115 -0.00000 0.00000 0.00000 0.00000 0.00115 D89 -0.00168 -0.00000 0.00000 -0.00000 -0.00000 -0.00168 D90 3.14015 -0.00000 0.00000 -0.00000 -0.00000 3.14014 D91 -0.00067 0.00000 0.00000 0.00000 0.00000 -0.00067 D92 -3.14030 0.00000 0.00000 0.00000 0.00000 -3.14030 D93 3.13570 0.00000 0.00000 -0.00000 -0.00000 3.13570 D94 -0.00393 0.00000 0.00000 -0.00000 -0.00000 -0.00393 D95 -0.00032 -0.00000 0.00000 -0.00000 -0.00000 -0.00032 D96 -3.14058 -0.00000 0.00000 0.00000 0.00000 -3.14058 D97 3.13931 -0.00000 0.00000 -0.00000 -0.00000 3.13931 D98 -0.00094 -0.00000 0.00000 0.00000 0.00000 -0.00094 D99 0.00030 -0.00000 0.00000 -0.00000 -0.00000 0.00030 D100 -3.14124 0.00000 0.00000 -0.00000 -0.00000 -3.14124 D101 3.14056 0.00000 0.00000 -0.00000 -0.00000 3.14056 D102 -0.00099 0.00000 0.00000 -0.00000 -0.00000 -0.00099 D103 0.00071 0.00000 0.00000 0.00000 0.00000 0.00071 D104 -3.14112 0.00000 0.00000 0.00000 0.00000 -3.14112 D105 -3.14093 0.00000 0.00000 0.00000 0.00000 -3.14093 D106 0.00043 0.00000 0.00000 0.00000 0.00000 0.00043 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000043 0.000006 NO RMS Displacement 0.000009 0.000004 NO Predicted change in Energy=-2.108342D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.182401 5.355489 7.776792 2 9 0 0.038833 7.365505 1.075612 3 9 0 2.833905 10.168707 4.824939 4 8 0 2.572594 5.935362 5.053806 5 1 0 1.622451 5.756040 5.051798 6 7 0 4.939693 6.172356 1.644106 7 7 0 4.794101 8.217114 2.632743 8 7 0 4.642333 7.222615 3.550567 9 7 0 1.776939 7.735733 8.788361 10 7 0 0.072891 9.101876 16.076990 11 6 0 4.972547 7.526748 1.516099 12 6 0 4.719946 6.020901 2.938772 13 6 0 4.284169 7.530514 4.913716 14 6 0 2.765727 7.335397 5.158737 15 6 0 1.975169 8.100099 4.050432 16 6 0 1.292995 7.382887 3.065883 17 6 0 0.697771 8.071916 2.017744 18 6 0 0.722576 9.466390 1.942447 19 6 0 1.426250 10.151193 2.909178 20 6 0 2.050270 9.487343 3.930012 21 6 0 2.376687 7.854256 6.485226 22 6 0 2.092168 7.134680 7.628820 23 6 0 1.809799 5.510746 9.419601 24 6 0 1.629131 6.850540 9.788582 25 6 0 1.295982 7.313406 11.138549 26 6 0 1.194784 6.420072 12.215342 27 6 0 0.880219 6.874232 13.484945 28 6 0 0.660180 8.243316 13.701187 29 6 0 0.760203 9.145853 12.630458 30 6 0 1.075249 8.680510 11.365721 31 6 0 0.337467 8.715240 15.006234 32 1 0 5.142192 8.025131 0.571593 33 1 0 4.614058 5.090443 3.477238 34 1 0 1.262217 6.300140 3.068461 35 1 0 0.157576 9.959108 1.152861 36 1 0 2.322632 8.932054 6.597199 37 1 0 1.728337 4.632217 10.045167 38 1 0 1.366968 5.358741 12.068348 39 1 0 0.804688 6.178580 14.313400 40 1 0 0.590044 10.203576 12.799995 41 1 0 1.155169 9.370084 10.532580 42 1 0 4.570759 8.562442 5.107893 43 1 0 4.824929 6.866447 5.592870 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.317162 0.000000 3 F 5.683746 5.452322 0.000000 4 O 2.811255 4.928619 4.247572 0.000000 5 H 2.810619 4.572557 4.581563 0.966919 0.000000 6 N 6.773460 5.075945 5.524749 4.157568 4.773864 7 N 6.439807 5.075674 3.529420 4.000379 4.687011 8 N 5.234348 5.228579 3.684276 2.863663 3.677530 9 N 2.617869 7.914833 4.769198 4.221529 4.231425 10 N 9.347660 15.101573 11.634861 11.738225 11.625430 11 C 7.189962 4.955962 4.743644 4.561540 5.182636 12 C 5.503484 5.214608 4.931436 3.015261 3.758923 13 C 4.164777 5.725483 3.011845 2.343848 3.201964 14 C 3.333845 4.910068 2.853719 1.417184 1.952661 15 C 4.632665 3.624718 2.369900 2.459626 2.573277 16 C 5.205194 2.352532 3.637234 2.772100 2.588248 17 C 6.538328 1.349381 4.103650 4.159026 3.927314 18 C 7.284929 2.373315 3.641390 5.056806 4.923874 19 C 6.874897 3.612056 2.377380 4.866905 4.893535 20 C 5.646893 4.086034 1.370852 3.761955 3.919701 21 C 2.819526 5.913405 2.884837 2.401978 2.650679 22 C 1.787613 6.871245 4.197290 2.880950 2.960123 23 C 1.691673 8.729181 6.622410 4.452227 4.378695 24 C 2.566824 8.871870 6.090933 4.913836 4.861595 25 C 3.990061 10.141294 7.097861 6.368111 6.291304 26 C 4.670059 11.239380 8.447310 7.308961 7.206956 27 C 6.048576 12.447523 9.469222 8.650418 8.539276 28 C 6.764256 12.671297 9.339165 9.152114 9.051212 29 C 6.320411 11.713432 8.140799 8.426012 8.346880 30 C 5.016170 10.425437 6.934654 7.044015 6.979798 31 C 8.182698 13.999043 10.583172 10.572338 10.464170 32 H 8.234212 5.170436 5.292830 5.573168 6.132665 33 H 4.946652 5.645918 5.547432 2.714227 3.445573 34 H 4.889528 2.569653 4.530036 2.406605 2.087927 35 H 8.316832 2.597469 4.548717 6.102476 5.917208 36 H 3.768677 6.177195 2.220724 3.380046 3.600776 37 H 2.423803 9.527760 7.689329 5.227298 5.119368 38 H 4.368340 11.253057 8.817860 7.140716 7.032432 39 H 6.730736 13.312939 10.491412 9.429991 9.307231 40 H 7.160456 12.075581 8.284784 9.063752 8.993387 41 H 4.976600 9.731330 6.002760 6.619923 6.581690 42 H 4.807475 6.183065 2.382606 3.301081 4.070818 43 H 3.746393 6.600105 3.931770 2.496101 3.432438 6 7 8 9 10 6 N 0.000000 7 N 2.275881 0.000000 8 N 2.196830 1.361787 0.000000 9 N 7.967907 6.872163 5.992350 0.000000 10 N 15.510512 14.276569 13.465611 7.608826 0.000000 11 C 1.360824 1.324893 2.083410 7.946155 15.443679 12 C 1.321888 2.218672 1.350716 6.769020 14.272361 13 C 3.600647 2.436040 1.442657 4.619652 12.034231 14 C 4.293183 3.357435 2.473981 3.783139 11.383324 15 C 4.277265 3.157517 2.851948 4.756052 12.217214 16 C 4.096979 3.625091 3.388019 5.753734 13.180762 17 C 4.662814 4.144783 4.316298 6.864319 14.110765 18 C 5.359453 4.314454 4.794275 7.139565 14.154161 19 C 5.456723 3.893520 4.396719 6.365706 13.278702 20 C 4.956134 3.290136 3.462912 5.171692 12.312908 21 C 5.730116 4.562585 3.760897 2.382892 9.943137 22 C 6.697109 5.782119 4.810740 1.343566 8.906117 23 C 8.407870 7.892524 6.737900 2.313031 7.761050 24 C 8.817723 7.942959 6.937626 1.343822 6.858168 25 C 10.233429 9.241334 8.293598 2.435788 5.392845 26 C 11.217698 10.392817 9.359914 3.716728 4.833533 27 C 12.537042 11.614306 10.628581 4.858415 3.511819 28 C 12.960568 11.815263 10.951459 5.063660 2.593545 29 C 12.124758 10.820776 10.060527 4.217096 3.514671 30 C 10.757999 9.503131 8.713562 2.833329 4.835115 31 C 14.359429 13.161040 12.328507 6.457047 1.168763 32 H 2.150364 2.099134 3.125408 8.883915 16.348533 33 H 2.153357 3.243710 2.133620 6.576841 13.980971 34 H 3.945750 4.042133 3.536746 5.919723 13.359867 35 H 6.119596 5.169329 5.774984 8.115824 14.948969 36 H 6.244844 4.726120 4.193466 2.555417 9.744568 37 H 9.124838 8.786036 7.575049 3.348692 7.687733 38 H 11.049486 10.437728 9.314216 4.071423 5.635150 39 H 13.327014 12.510347 11.474149 5.822031 3.491624 40 H 12.634241 11.180033 10.528964 4.857178 3.495696 41 H 10.176102 8.773744 8.094470 2.469818 5.655417 42 H 4.224505 2.509084 2.055607 4.694115 11.867725 43 H 4.010943 3.253860 2.081153 4.500785 11.725860 11 12 13 14 15 11 C 0.000000 12 C 2.086955 0.000000 13 C 3.466653 2.523735 0.000000 14 C 4.263271 3.236528 1.550411 0.000000 15 C 3.966844 3.618376 2.530053 1.561438 0.000000 16 C 3.995201 3.689871 3.519006 2.559537 1.396098 17 C 4.338498 4.607911 4.641339 3.832067 2.400908 18 C 4.691081 5.370570 5.026033 4.365789 2.807017 19 C 4.626511 5.282861 4.365069 3.844921 2.410552 20 C 4.267390 4.486195 3.128444 2.579247 1.394485 21 C 5.615868 4.629189 2.492577 1.476530 2.479895 22 C 6.768727 5.490198 3.511886 2.568128 3.708178 23 C 8.748290 7.122524 5.523130 4.732665 5.963227 24 C 8.948165 7.560511 5.592487 4.791910 5.882815 25 C 10.303115 8.979445 6.908324 6.157823 7.163908 26 C 11.400440 9.931810 8.005693 7.287068 8.372410 27 C 12.665947 11.255818 9.245731 8.549477 9.576623 28 C 12.945515 11.715392 9.532105 8.844835 9.740985 29 C 11.995596 10.925826 8.635726 7.945218 8.728493 30 C 10.655287 9.558807 7.297124 6.572191 7.393252 31 C 14.313637 13.118278 10.901327 10.235898 11.094596 32 H 1.081322 3.130298 4.453637 5.212025 4.705101 33 H 3.148040 1.080236 2.850657 3.359105 4.043552 34 H 4.204871 3.471409 3.748464 2.775167 2.170810 35 H 5.406687 6.286030 6.088586 5.452830 3.893004 36 H 5.900383 5.254143 2.940418 2.194270 2.701649 37 H 9.573307 7.834476 6.423721 5.679838 6.929934 38 H 11.360036 9.748337 8.025921 7.321640 8.495406 39 H 13.526252 12.030638 10.113781 9.433544 10.506701 40 H 12.397502 11.480182 9.109622 8.446826 9.104836 41 H 9.963292 9.032750 6.689267 5.967582 6.656088 42 H 3.759665 3.344663 1.088445 2.183200 2.840611 43 H 4.132535 2.787508 1.093003 2.156084 3.467296 16 17 18 19 20 16 C 0.000000 17 C 1.388398 0.000000 18 C 2.434846 1.396726 0.000000 19 C 2.775938 2.376706 1.377926 0.000000 20 C 2.397690 2.736687 2.390319 1.368283 0.000000 21 C 3.617800 4.777502 5.096263 4.355154 3.050023 22 C 4.639038 5.857212 6.296626 5.640728 4.383830 23 C 6.643924 7.910985 8.528599 8.004153 6.782827 24 C 6.752115 7.921181 8.320237 7.632933 6.438395 25 C 8.072965 9.171819 9.462158 8.705891 7.566899 26 C 9.200503 10.342466 10.725456 10.028934 8.876188 27 C 10.439634 11.531020 11.831036 11.085282 9.974674 28 C 10.688801 11.684760 11.822342 10.986096 9.947654 29 C 9.740278 10.667096 10.692883 9.795795 8.802196 30 C 8.403484 9.375369 9.462562 8.590647 7.542639 31 C 12.052392 13.009402 13.091030 12.230542 11.234435 32 H 4.631445 4.674016 4.846594 4.877773 4.793435 33 H 4.056349 5.133868 6.053770 6.007995 5.109867 34 H 1.083187 2.135835 3.403566 3.857834 3.394342 35 H 3.403784 2.145071 1.088780 2.175105 3.393733 36 H 3.991273 4.934716 4.951001 3.986389 2.737958 37 H 7.514393 8.793925 9.488670 9.026222 7.814795 38 H 9.227513 10.431863 10.946319 10.337383 9.151217 39 H 11.322342 12.441033 12.800661 12.092322 10.968780 40 H 10.158905 10.991475 10.883352 9.926240 9.017863 41 H 7.727840 8.625363 8.601558 7.668107 6.663997 42 H 4.037931 4.978923 5.064157 4.152880 2.931844 43 H 4.373434 5.591789 6.075738 5.435326 4.163283 21 22 23 24 25 21 C 0.000000 22 C 1.380778 0.000000 23 C 3.797889 2.433884 0.000000 24 C 3.532485 2.227040 1.401370 0.000000 25 C 4.807687 3.603339 2.543300 1.465484 0.000000 26 C 6.023953 4.727805 3.003546 2.502624 1.402772 27 C 7.224675 5.985888 4.387509 3.771542 2.423078 28 C 7.427507 6.336663 5.207739 4.264642 2.799302 29 C 6.484221 5.552957 4.962385 3.754965 2.422956 30 C 5.118170 4.169909 3.791352 2.478496 1.403319 31 C 8.803822 7.746184 6.606589 5.689410 4.224083 32 H 6.530564 7.739509 9.783364 9.933486 11.267672 33 H 4.657519 5.270149 6.584239 7.200055 8.639842 34 H 3.915559 4.709793 6.423392 6.752599 8.133521 35 H 6.147274 7.325168 9.531881 9.295394 10.392771 36 H 1.084947 2.085165 4.464785 3.872799 4.929289 37 H 4.845108 3.497631 1.081565 2.235316 2.927659 38 H 6.198256 4.836246 2.689808 2.737065 2.165705 39 H 8.158393 6.874251 5.040389 4.648141 3.407180 40 H 6.970488 6.198028 5.910797 4.625058 3.407615 41 H 4.491204 3.782436 4.069614 2.669508 2.148710 42 H 2.685614 3.812741 5.960417 5.787282 6.975175 43 H 2.786747 3.418337 5.056956 5.274218 6.588459 26 27 28 29 30 26 C 0.000000 27 C 1.384595 0.000000 28 C 2.412002 1.403413 0.000000 29 C 2.791248 2.429983 1.403937 0.000000 30 C 2.417793 2.791378 2.412017 1.383965 0.000000 31 C 3.713740 2.449124 1.424782 2.451212 3.714682 32 H 12.398997 13.647111 13.875240 12.879211 11.553473 33 H 9.477015 10.829481 11.406266 10.727535 9.361619 34 H 9.147916 10.439284 10.825583 9.989089 8.633981 35 H 11.661007 12.732595 12.675056 11.522143 10.333414 36 H 6.256647 7.331864 7.328353 6.235953 4.935386 37 H 2.861951 4.192614 5.248569 5.290929 4.308023 38 H 1.085209 2.130818 3.389172 3.876384 3.407776 39 H 2.147635 1.084423 2.158430 3.411595 3.875780 40 H 3.875879 3.411436 2.158631 1.084654 2.147626 41 H 3.396444 3.875737 3.399219 2.146479 1.084446 42 H 8.154924 9.308337 9.446649 8.452792 7.168886 43 H 7.565338 8.823019 9.218770 8.440696 7.118759 31 32 33 34 35 31 C 0.000000 32 H 15.228935 0.000000 33 H 12.819755 4.163423 0.000000 34 H 12.214675 4.925865 3.586824 0.000000 35 H 13.910266 5.378154 6.997632 4.275254 0.000000 36 H 8.642902 6.714191 5.453693 4.528073 5.948372 37 H 6.574023 10.626141 7.188536 7.188440 10.484092 38 H 4.577896 12.391018 9.188185 9.049595 11.906883 39 H 2.670760 14.527936 11.537666 11.254899 13.708061 40 H 2.673280 13.228813 11.368844 10.506731 11.657724 41 H 4.594674 10.813256 8.947463 8.071499 9.450993 42 H 10.766673 4.603613 3.836103 4.497081 6.088443 43 H 10.590881 5.162986 2.770298 4.402983 7.145797 36 37 38 39 40 36 H 0.000000 37 H 5.543489 0.000000 38 H 6.604190 2.179836 0.000000 39 H 8.332198 4.632729 2.455311 0.000000 40 H 6.564549 6.318610 4.960983 4.305469 0.000000 41 H 4.128203 4.797237 4.300502 4.960155 2.480977 42 H 2.721896 6.921178 8.305173 10.227777 8.815205 43 H 3.396601 5.865460 7.494164 9.627208 9.000741 41 42 43 41 H 0.000000 42 H 6.461096 0.000000 43 H 6.643499 1.782191 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): 0.3451950 0.0570175 0.0542885 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 2809.5249746343 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 : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ 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-32963.chk" B after Tr= -0.000004 0.000003 -0.000002 Rot= 1.000000 -0.000000 0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37044588. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 203. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 1906 40. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 203. Iteration 1 A^-1*A deviation from orthogonality is 2.83D-15 for 1698 220. Error on total polarization charges = 0.00866 SCF Done: E(RM06L) = -1754.61364903 A.U. after 5 cycles NFock= 5 Conv=0.43D-08 -V/T= 2.0065 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000780 0.000000297 0.000000474 2 9 0.000001900 -0.000001323 -0.000000742 3 9 0.000000918 -0.000000648 -0.000000568 4 8 0.000000343 -0.000000499 0.000000711 5 1 0.000000276 -0.000000494 0.000000312 6 7 0.000000960 -0.000001911 0.000001121 7 7 0.000002467 -0.000001491 0.000000966 8 7 0.000000355 -0.000001219 0.000000629 9 7 -0.000000731 0.000000636 -0.000000121 10 7 -0.000002857 0.000002789 -0.000001173 11 6 0.000001596 -0.000001977 0.000001086 12 6 0.000002202 -0.000001430 0.000001561 13 6 0.000000517 -0.000000786 0.000000684 14 6 0.000000428 -0.000000600 0.000000272 15 6 0.000000960 -0.000000728 -0.000000354 16 6 0.000001186 -0.000001067 -0.000000145 17 6 0.000001860 -0.000000921 -0.000000440 18 6 0.000001940 -0.000001301 -0.000001031 19 6 0.000001601 -0.000000831 -0.000001063 20 6 0.000001571 -0.000000801 -0.000000364 21 6 0.000000197 -0.000000138 0.000000218 22 6 -0.000000160 0.000000077 0.000000048 23 6 -0.000001040 0.000000696 0.000000480 24 6 -0.000001108 0.000000907 -0.000000144 25 6 -0.000001469 0.000001271 -0.000000239 26 6 -0.000002029 0.000001643 0.000000135 27 6 -0.000002318 0.000001937 -0.000000378 28 6 -0.000002190 0.000002122 -0.000000701 29 6 -0.000001708 0.000001687 -0.000000872 30 6 -0.000001368 0.000001448 -0.000000625 31 6 -0.000002655 0.000002505 -0.000000889 32 1 0.000002187 -0.000002167 0.000000886 33 1 0.000000866 -0.000001343 0.000001460 34 1 0.000001127 -0.000000930 0.000000030 35 1 0.000002356 -0.000001215 -0.000001329 36 1 0.000000301 -0.000000138 -0.000000301 37 1 -0.000001482 0.000000902 0.000000703 38 1 -0.000002079 0.000001482 0.000000306 39 1 -0.000002726 0.000002204 -0.000000067 40 1 -0.000001616 0.000001868 -0.000001251 41 1 -0.000000968 0.000001142 -0.000000833 42 1 0.000000797 -0.000000863 0.000000601 43 1 0.000000374 -0.000000793 0.000000949 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002857 RMS 0.000001270 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000559 RMS 0.000000101 Search for a local minimum. Step number 22 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 22 DE= -1.27D-11 DEPred=-2.11D-11 R= 6.04D-01 Trust test= 6.04D-01 RLast= 4.91D-05 DXMaxT set to 1.73D-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 --- 0.00198 0.00438 0.00614 0.00958 0.01135 Eigenvalues --- 0.01259 0.01523 0.01568 0.01653 0.01800 Eigenvalues --- 0.01808 0.01832 0.02004 0.02040 0.02047 Eigenvalues --- 0.02082 0.02119 0.02123 0.02127 0.02170 Eigenvalues --- 0.02173 0.02193 0.02206 0.02212 0.02234 Eigenvalues --- 0.02264 0.02290 0.02354 0.02452 0.02463 Eigenvalues --- 0.02482 0.03113 0.03610 0.04593 0.05197 Eigenvalues --- 0.05537 0.06486 0.06853 0.07113 0.07474 Eigenvalues --- 0.08461 0.08547 0.09240 0.12750 0.13755 Eigenvalues --- 0.15243 0.15751 0.15883 0.15979 0.15998 Eigenvalues --- 0.16003 0.16006 0.16013 0.16039 0.16239 Eigenvalues --- 0.16354 0.17670 0.20324 0.21267 0.22073 Eigenvalues --- 0.22924 0.23119 0.23332 0.23660 0.23823 Eigenvalues --- 0.24005 0.24333 0.24770 0.24859 0.24979 Eigenvalues --- 0.25000 0.25327 0.25389 0.26039 0.26082 Eigenvalues --- 0.26596 0.30942 0.32210 0.33494 0.34119 Eigenvalues --- 0.34282 0.34626 0.34850 0.35028 0.35087 Eigenvalues --- 0.35143 0.35186 0.35286 0.35460 0.35664 Eigenvalues --- 0.35820 0.36200 0.36642 0.37809 0.39779 Eigenvalues --- 0.40505 0.41401 0.41626 0.41995 0.42307 Eigenvalues --- 0.43382 0.44120 0.44590 0.44837 0.45335 Eigenvalues --- 0.45891 0.46393 0.46698 0.46749 0.48942 Eigenvalues --- 0.49177 0.51052 0.51117 0.51346 0.52388 Eigenvalues --- 0.53288 0.54766 0.54889 0.54973 0.56156 Eigenvalues --- 0.58917 0.65526 1.22494 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 22 21 20 19 18 17 16 15 14 13 RFO step: Lambda=-1.75684781D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.98289413D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000647 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 3.37810 -0.00000 0.00000 -0.00000 -0.00000 3.37810 R2 3.19680 0.00000 0.00000 0.00000 0.00000 3.19680 R3 2.54996 0.00000 0.00000 0.00000 0.00000 2.54996 R4 2.59053 -0.00000 0.00000 -0.00000 -0.00000 2.59053 R5 1.82721 0.00000 0.00000 0.00000 0.00000 1.82721 R6 2.67809 0.00000 0.00000 0.00000 0.00000 2.67809 R7 2.57158 -0.00000 0.00000 0.00000 0.00000 2.57158 R8 2.49801 -0.00000 0.00000 -0.00000 -0.00000 2.49801 R9 2.57340 -0.00000 0.00000 -0.00000 -0.00000 2.57340 R10 2.50369 0.00000 0.00000 -0.00000 -0.00000 2.50369 R11 2.55248 0.00000 0.00000 0.00000 0.00000 2.55248 R12 2.72623 0.00000 0.00000 0.00000 0.00000 2.72623 R13 2.53897 -0.00000 0.00000 0.00000 0.00000 2.53897 R14 2.53945 -0.00000 0.00000 -0.00000 -0.00000 2.53945 R15 2.20864 -0.00000 0.00000 -0.00000 -0.00000 2.20864 R16 2.04340 0.00000 0.00000 -0.00000 -0.00000 2.04340 R17 2.04135 0.00000 0.00000 -0.00000 -0.00000 2.04135 R18 2.92985 0.00000 0.00000 0.00000 0.00000 2.92985 R19 2.05686 0.00000 0.00000 -0.00000 -0.00000 2.05686 R20 2.06548 -0.00000 0.00000 -0.00000 -0.00000 2.06548 R21 2.95069 0.00000 0.00000 0.00000 0.00000 2.95069 R22 2.79024 0.00000 0.00000 0.00000 0.00000 2.79024 R23 2.63824 -0.00000 0.00000 -0.00000 -0.00000 2.63824 R24 2.63519 0.00000 0.00000 0.00000 0.00000 2.63519 R25 2.62369 -0.00000 0.00000 -0.00000 -0.00000 2.62369 R26 2.04693 0.00000 0.00000 -0.00000 -0.00000 2.04693 R27 2.63943 -0.00000 0.00000 -0.00000 -0.00000 2.63943 R28 2.60390 -0.00000 0.00000 0.00000 0.00000 2.60390 R29 2.05750 0.00000 0.00000 -0.00000 -0.00000 2.05750 R30 2.58568 0.00000 0.00000 0.00000 0.00000 2.58568 R31 2.60929 -0.00000 0.00000 -0.00000 -0.00000 2.60929 R32 2.05025 -0.00000 0.00000 -0.00000 -0.00000 2.05025 R33 2.64820 0.00000 0.00000 0.00000 0.00000 2.64821 R34 2.04386 0.00000 0.00000 0.00000 0.00000 2.04386 R35 2.76936 0.00000 0.00000 0.00000 0.00000 2.76936 R36 2.65086 0.00000 0.00000 0.00000 0.00000 2.65086 R37 2.65189 0.00000 0.00000 0.00000 0.00000 2.65189 R38 2.61651 -0.00000 0.00000 -0.00000 -0.00000 2.61651 R39 2.05075 0.00000 0.00000 0.00000 0.00000 2.05075 R40 2.65207 0.00000 0.00000 0.00000 0.00000 2.65207 R41 2.04926 0.00000 0.00000 -0.00000 -0.00000 2.04926 R42 2.65306 -0.00000 0.00000 -0.00000 -0.00000 2.65306 R43 2.69245 -0.00000 0.00000 -0.00000 -0.00000 2.69245 R44 2.61532 -0.00000 0.00000 -0.00000 -0.00000 2.61532 R45 2.04970 0.00000 0.00000 -0.00000 -0.00000 2.04970 R46 2.04931 0.00000 0.00000 -0.00000 -0.00000 2.04931 A1 1.54872 -0.00000 0.00000 -0.00000 -0.00000 1.54872 A2 1.89366 0.00000 0.00000 0.00000 0.00000 1.89366 A3 1.78255 -0.00000 0.00000 -0.00000 -0.00000 1.78255 A4 1.77473 -0.00000 0.00000 -0.00000 -0.00000 1.77473 A5 1.91564 0.00000 0.00000 0.00000 0.00000 1.91564 A6 2.10441 -0.00000 0.00000 0.00000 0.00000 2.10441 A7 2.25509 0.00000 0.00000 0.00000 0.00000 2.25509 A8 1.95357 -0.00000 0.00000 -0.00000 -0.00000 1.95356 A9 2.02203 0.00000 0.00000 0.00000 0.00000 2.02203 A10 2.14680 -0.00000 0.00000 -0.00000 -0.00000 2.14680 A11 2.11431 -0.00000 0.00000 -0.00000 -0.00000 2.11431 A12 1.92968 0.00000 0.00000 -0.00000 -0.00000 1.92968 A13 2.21829 -0.00000 0.00000 -0.00000 -0.00000 2.21829 A14 2.13521 0.00000 0.00000 0.00000 0.00000 2.13521 A15 1.94509 0.00000 0.00000 0.00000 0.00000 1.94509 A16 1.88130 -0.00000 0.00000 -0.00000 -0.00000 1.88130 A17 1.91200 -0.00000 0.00000 -0.00000 -0.00000 1.91200 A18 1.92729 -0.00000 0.00000 0.00000 0.00000 1.92729 A19 1.88587 -0.00000 0.00000 -0.00000 -0.00000 1.88587 A20 1.91229 0.00000 0.00000 -0.00000 -0.00000 1.91229 A21 1.81944 0.00000 0.00000 0.00000 0.00000 1.81944 A22 1.94149 -0.00000 0.00000 -0.00000 -0.00000 1.94149 A23 1.95818 -0.00000 0.00000 -0.00000 -0.00000 1.95817 A24 1.89870 0.00000 0.00000 0.00000 0.00000 1.89870 A25 1.93457 -0.00000 0.00000 -0.00000 -0.00000 1.93457 A26 1.90940 0.00000 0.00000 0.00000 0.00000 1.90940 A27 2.09020 -0.00000 0.00000 -0.00000 -0.00000 2.09020 A28 2.11908 0.00000 0.00000 0.00000 0.00000 2.11908 A29 2.06744 0.00000 0.00000 0.00000 0.00000 2.06744 A30 2.07935 -0.00000 0.00000 -0.00000 -0.00000 2.07935 A31 2.12436 0.00000 0.00000 0.00000 0.00000 2.12436 A32 2.07795 0.00000 0.00000 0.00000 0.00000 2.07795 A33 2.06762 -0.00000 0.00000 -0.00000 -0.00000 2.06762 A34 2.08713 -0.00000 0.00000 -0.00000 -0.00000 2.08713 A35 2.12770 0.00000 0.00000 0.00000 0.00000 2.12770 A36 2.05717 0.00000 0.00000 0.00000 0.00000 2.05717 A37 2.07338 0.00000 0.00000 0.00000 0.00000 2.07338 A38 2.15183 -0.00000 0.00000 -0.00000 -0.00000 2.15183 A39 2.11205 -0.00000 0.00000 -0.00000 -0.00000 2.11205 A40 2.05880 0.00000 0.00000 0.00000 0.00000 2.05881 A41 2.10204 -0.00000 0.00000 -0.00000 -0.00000 2.10204 A42 2.12060 -0.00000 0.00000 0.00000 0.00000 2.12060 A43 2.23347 -0.00000 0.00000 -0.00000 -0.00000 2.23347 A44 2.04310 0.00000 0.00000 0.00000 0.00000 2.04310 A45 2.00640 0.00000 0.00000 0.00000 0.00000 2.00640 A46 1.96671 0.00000 0.00000 0.00000 0.00000 1.96671 A47 2.18565 -0.00000 0.00000 -0.00000 -0.00000 2.18565 A48 2.12939 -0.00000 0.00000 -0.00000 -0.00000 2.12939 A49 1.95178 -0.00000 0.00000 -0.00000 -0.00000 1.95178 A50 2.09870 0.00000 0.00000 0.00000 0.00000 2.09870 A51 2.23266 -0.00000 0.00000 -0.00000 -0.00000 2.23266 A52 2.00381 0.00000 0.00000 0.00000 0.00000 2.00381 A53 2.09739 -0.00000 0.00000 -0.00000 -0.00000 2.09739 A54 2.18196 -0.00000 0.00000 -0.00000 -0.00000 2.18196 A55 2.12042 -0.00000 0.00000 -0.00000 -0.00000 2.12042 A56 2.08584 0.00000 0.00000 0.00000 0.00000 2.08584 A57 2.07692 -0.00000 0.00000 -0.00000 -0.00000 2.07692 A58 2.10757 0.00000 0.00000 0.00000 0.00000 2.10757 A59 2.10296 -0.00000 0.00000 -0.00000 -0.00000 2.10296 A60 2.07264 0.00000 0.00000 0.00000 0.00000 2.07264 A61 2.09081 0.00000 0.00000 -0.00000 -0.00000 2.09081 A62 2.10124 -0.00000 0.00000 -0.00000 -0.00000 2.10124 A63 2.09113 -0.00000 0.00000 0.00000 0.00000 2.09113 A64 2.09261 0.00000 0.00000 0.00000 0.00000 2.09261 A65 2.09413 0.00000 0.00000 0.00000 0.00000 2.09413 A66 2.09644 -0.00000 0.00000 -0.00000 -0.00000 2.09644 A67 2.09096 0.00000 0.00000 -0.00000 -0.00000 2.09096 A68 2.09038 0.00000 0.00000 0.00000 0.00000 2.09038 A69 2.10185 -0.00000 0.00000 -0.00000 -0.00000 2.10185 A70 2.10750 -0.00000 0.00000 -0.00000 -0.00000 2.10750 A71 2.07545 0.00000 0.00000 0.00000 0.00000 2.07545 A72 2.10023 0.00000 0.00000 -0.00000 -0.00000 2.10023 A73 3.14113 -0.00000 0.00000 0.00000 0.00000 3.14113 A74 3.14172 0.00000 0.00000 0.00000 0.00000 3.14172 D1 -0.01439 -0.00000 0.00000 -0.00000 -0.00000 -0.01439 D2 3.07045 -0.00000 0.00000 -0.00000 -0.00000 3.07045 D3 0.00516 0.00000 0.00000 0.00000 0.00000 0.00517 D4 3.13710 0.00000 0.00000 0.00000 0.00000 3.13710 D5 -2.98086 -0.00000 0.00000 -0.00000 -0.00000 -2.98086 D6 -0.93750 0.00000 0.00000 0.00000 0.00000 -0.93750 D7 1.20786 0.00000 0.00000 0.00000 0.00000 1.20786 D8 0.00353 -0.00000 0.00000 -0.00000 -0.00000 0.00353 D9 3.13495 -0.00000 0.00000 -0.00000 -0.00000 3.13495 D10 -0.01220 0.00000 0.00000 0.00001 0.00001 -0.01219 D11 3.13325 -0.00000 0.00000 -0.00000 -0.00000 3.13325 D12 -0.01357 0.00000 0.00000 0.00002 0.00002 -0.01355 D13 -3.03123 0.00000 0.00000 0.00001 0.00001 -3.03122 D14 0.00623 -0.00000 0.00000 -0.00001 -0.00001 0.00622 D15 -3.12540 -0.00000 0.00000 -0.00001 -0.00001 -3.12541 D16 0.01715 -0.00000 0.00000 -0.00002 -0.00002 0.01714 D17 -3.12809 -0.00000 0.00000 -0.00001 -0.00001 -3.12810 D18 3.02096 -0.00000 0.00000 -0.00001 -0.00001 3.02095 D19 -0.12428 0.00000 0.00000 0.00000 0.00000 -0.12428 D20 1.72313 0.00000 0.00000 0.00000 0.00000 1.72313 D21 -0.39432 0.00000 0.00000 0.00000 0.00000 -0.39432 D22 -2.47397 0.00000 0.00000 0.00000 0.00000 -2.47397 D23 -1.26776 -0.00000 0.00000 -0.00000 -0.00000 -1.26777 D24 2.89797 -0.00000 0.00000 -0.00000 -0.00000 2.89797 D25 0.81832 -0.00000 0.00000 -0.00000 -0.00000 0.81832 D26 0.01982 0.00000 0.00000 0.00000 0.00000 0.01982 D27 -3.06711 0.00000 0.00000 0.00000 0.00000 -3.06711 D28 -0.01619 -0.00000 0.00000 -0.00000 -0.00000 -0.01619 D29 3.13170 -0.00000 0.00000 -0.00000 -0.00000 3.13169 D30 1.18802 0.00000 0.00000 0.00001 0.00001 1.18803 D31 -0.88476 0.00000 0.00000 0.00001 0.00001 -0.88475 D32 -2.98487 -0.00000 0.00000 0.00001 0.00001 -2.98486 D33 -3.00472 0.00000 0.00000 0.00001 0.00001 -3.00471 D34 1.20569 0.00000 0.00000 0.00001 0.00001 1.20570 D35 -0.89442 0.00000 0.00000 0.00001 0.00001 -0.89441 D36 -0.91349 0.00000 0.00000 0.00001 0.00001 -0.91349 D37 -2.98627 0.00000 0.00000 0.00001 0.00001 -2.98626 D38 1.19680 -0.00000 0.00000 0.00001 0.00001 1.19681 D39 -0.08647 -0.00000 0.00000 0.00000 0.00000 -0.08647 D40 -3.10420 -0.00000 0.00000 -0.00000 -0.00000 -3.10420 D41 1.90798 0.00000 0.00000 0.00000 0.00000 1.90799 D42 -1.10974 0.00000 0.00000 -0.00000 -0.00000 -1.10974 D43 -2.25960 0.00000 0.00000 0.00000 0.00000 -2.25960 D44 1.00586 0.00000 0.00000 -0.00000 -0.00000 1.00586 D45 0.20935 0.00000 0.00000 -0.00000 -0.00000 0.20935 D46 -2.95604 0.00000 0.00000 -0.00000 -0.00000 -2.95604 D47 -1.81674 0.00000 0.00000 0.00000 0.00000 -1.81674 D48 1.30105 0.00000 0.00000 0.00000 0.00000 1.30105 D49 2.37271 -0.00000 0.00000 -0.00000 -0.00000 2.37271 D50 -0.79268 -0.00000 0.00000 -0.00000 -0.00000 -0.79268 D51 -3.03895 -0.00000 0.00000 -0.00000 -0.00000 -3.03895 D52 0.04278 -0.00000 0.00000 -0.00000 -0.00000 0.04278 D53 -0.01757 0.00000 0.00000 0.00000 0.00000 -0.01757 D54 3.06415 0.00000 0.00000 0.00000 0.00000 3.06416 D55 -0.00967 -0.00000 0.00000 -0.00000 -0.00000 -0.00968 D56 3.06876 0.00000 0.00000 0.00000 0.00000 3.06876 D57 -3.02897 -0.00000 0.00000 -0.00000 -0.00000 -3.02897 D58 0.04946 -0.00000 0.00000 -0.00000 -0.00000 0.04946 D59 -3.13850 -0.00000 0.00000 -0.00000 -0.00000 -3.13850 D60 -0.03830 -0.00000 0.00000 -0.00000 -0.00000 -0.03830 D61 0.06134 -0.00000 0.00000 -0.00000 -0.00000 0.06134 D62 -3.12163 0.00000 0.00000 0.00000 0.00000 -3.12163 D63 -3.12128 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0.00000 -0.00000 -0.00000 0.05807 D82 -3.08618 -0.00000 0.00000 -0.00000 -0.00000 -3.08619 D83 3.14061 0.00000 0.00000 0.00000 0.00000 3.14061 D84 0.00433 0.00000 0.00000 -0.00000 -0.00000 0.00433 D85 0.00166 -0.00000 0.00000 -0.00000 -0.00000 0.00166 D86 -3.13462 -0.00000 0.00000 -0.00000 -0.00000 -3.13462 D87 -3.14068 -0.00000 0.00000 0.00000 0.00000 -3.14068 D88 0.00115 -0.00000 0.00000 -0.00000 -0.00000 0.00115 D89 -0.00168 0.00000 0.00000 0.00000 0.00000 -0.00168 D90 3.14014 0.00000 0.00000 0.00000 0.00000 3.14014 D91 -0.00067 -0.00000 0.00000 -0.00000 -0.00000 -0.00067 D92 -3.14030 0.00000 0.00000 -0.00000 -0.00000 -3.14030 D93 3.13570 0.00000 0.00000 0.00000 0.00000 3.13570 D94 -0.00393 0.00000 0.00000 0.00000 0.00000 -0.00393 D95 -0.00032 -0.00000 0.00000 0.00000 0.00000 -0.00032 D96 -3.14058 -0.00000 0.00000 -0.00000 -0.00000 -3.14058 D97 3.13931 -0.00000 0.00000 0.00000 0.00000 3.13931 D98 -0.00094 -0.00000 0.00000 -0.00000 -0.00000 -0.00094 D99 0.00030 0.00000 0.00000 0.00000 0.00000 0.00030 D100 -3.14124 0.00000 0.00000 0.00000 0.00000 -3.14124 D101 3.14056 0.00000 0.00000 0.00000 0.00000 3.14056 D102 -0.00099 0.00000 0.00000 0.00000 0.00000 -0.00099 D103 0.00071 -0.00000 0.00000 -0.00000 -0.00000 0.00071 D104 -3.14112 -0.00000 0.00000 -0.00000 -0.00000 -3.14112 D105 -3.14093 -0.00000 0.00000 -0.00000 -0.00000 -3.14093 D106 0.00043 0.00000 0.00000 -0.00000 -0.00000 0.00043 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000039 0.000006 NO RMS Displacement 0.000006 0.000004 NO Predicted change in Energy=-2.129204D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.182394 5.355487 7.776791 2 9 0 0.038833 7.365499 1.075612 3 9 0 2.833904 10.168704 4.824937 4 8 0 2.572591 5.935359 5.053808 5 1 0 1.622447 5.756038 5.051799 6 7 0 4.939686 6.172370 1.644099 7 7 0 4.794113 8.217122 2.632752 8 7 0 4.642336 7.222617 3.550568 9 7 0 1.776936 7.735733 8.788360 10 7 0 0.072896 9.101879 16.076990 11 6 0 4.972546 7.526762 1.516102 12 6 0 4.719949 6.020907 2.938766 13 6 0 4.284170 7.530508 4.913719 14 6 0 2.765726 7.335394 5.158737 15 6 0 1.975169 8.100095 4.050431 16 6 0 1.292994 7.382882 3.065884 17 6 0 0.697771 8.071910 2.017744 18 6 0 0.722577 9.466385 1.942445 19 6 0 1.426251 10.151188 2.909176 20 6 0 2.050271 9.487339 3.930010 21 6 0 2.376686 7.854254 6.485226 22 6 0 2.092165 7.134678 7.628820 23 6 0 1.809797 5.510745 9.419601 24 6 0 1.629128 6.850540 9.788582 25 6 0 1.295981 7.313406 11.138549 26 6 0 1.194780 6.420073 12.215342 27 6 0 0.880216 6.874233 13.484945 28 6 0 0.660182 8.243318 13.701187 29 6 0 0.760207 9.145855 12.630458 30 6 0 1.075252 8.680511 11.365721 31 6 0 0.337471 8.715243 15.006234 32 1 0 5.142190 8.025152 0.571599 33 1 0 4.614061 5.090445 3.477225 34 1 0 1.262215 6.300136 3.068463 35 1 0 0.157578 9.959102 1.152857 36 1 0 2.322633 8.932052 6.597199 37 1 0 1.728336 4.632217 10.045169 38 1 0 1.366961 5.358741 12.068347 39 1 0 0.804684 6.178581 14.313399 40 1 0 0.590052 10.203579 12.799996 41 1 0 1.155174 9.370086 10.532580 42 1 0 4.570762 8.562434 5.107903 43 1 0 4.824927 6.866435 5.592868 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.317158 0.000000 3 F 5.683746 5.452322 0.000000 4 O 2.811253 4.928618 4.247573 0.000000 5 H 2.810616 4.572555 4.581563 0.966919 0.000000 6 N 6.773469 5.075933 5.524739 4.157575 4.773869 7 N 6.439812 5.075690 3.529415 4.000389 4.687023 8 N 5.234353 5.228581 3.684273 2.863670 3.677537 9 N 2.617869 7.914831 4.769198 4.221528 4.231424 10 N 9.347660 15.101573 11.634860 11.738223 11.625429 11 C 7.189967 4.955962 4.743631 4.561547 5.182643 12 C 5.503496 5.214606 4.931433 3.015273 3.758934 13 C 4.164777 5.725484 3.011848 2.343849 3.201965 14 C 3.333844 4.910067 2.853720 1.417184 1.952662 15 C 4.632664 3.624718 2.369901 2.459626 2.573277 16 C 5.205191 2.352532 3.637234 2.772099 2.588247 17 C 6.538324 1.349381 4.103650 4.159025 3.927312 18 C 7.284926 2.373315 3.641389 5.056805 4.923873 19 C 6.874895 3.612056 2.377380 4.866905 4.893534 20 C 5.646892 4.086034 1.370852 3.761955 3.919701 21 C 2.819526 5.913405 2.884837 2.401977 2.650679 22 C 1.787613 6.871243 4.197291 2.880949 2.960122 23 C 1.691673 8.729180 6.622410 4.452225 4.378694 24 C 2.566824 8.871869 6.090933 4.913834 4.861593 25 C 3.990061 10.141293 7.097860 6.368110 6.291303 26 C 4.670059 11.239378 8.447310 7.308959 7.206954 27 C 6.048576 12.447522 9.469222 8.650415 8.539275 28 C 6.764256 12.671297 9.339164 9.152112 9.051211 29 C 6.320411 11.713433 8.140798 8.426011 8.346880 30 C 5.016170 10.425438 6.934654 7.044014 6.979798 31 C 8.182697 13.999043 10.583172 10.572337 10.464169 32 H 8.234215 5.170437 5.292815 5.573174 6.132671 33 H 4.946668 5.645912 5.547432 2.714238 3.445584 34 H 4.889524 2.569653 4.530036 2.406603 2.087925 35 H 8.316829 2.597469 4.548717 6.102476 5.917207 36 H 3.768677 6.177196 2.220724 3.380046 3.600776 37 H 2.423803 9.527759 7.689329 5.227296 5.119367 38 H 4.368339 11.253054 8.817860 7.140714 7.032429 39 H 6.730736 13.312937 10.491412 9.429988 9.307229 40 H 7.160456 12.075583 8.284784 9.063751 8.993387 41 H 4.976601 9.731332 6.002759 6.619922 6.581690 42 H 4.807471 6.183074 2.382614 3.301081 4.070819 43 H 3.746394 6.600103 3.931777 2.496098 3.432435 6 7 8 9 10 6 N 0.000000 7 N 2.275881 0.000000 8 N 2.196830 1.361786 0.000000 9 N 7.967908 6.872162 5.992351 0.000000 10 N 15.510513 14.276562 13.465610 7.608826 0.000000 11 C 1.360824 1.324893 2.083410 7.946152 15.443673 12 C 1.321888 2.218672 1.350716 6.769026 14.272366 13 C 3.600646 2.436040 1.442657 4.619652 12.034229 14 C 4.293182 3.357439 2.473983 3.783139 11.383323 15 C 4.277256 3.157523 2.851948 4.756052 12.217215 16 C 4.096971 3.625106 3.388022 5.753732 13.180761 17 C 4.662801 4.144797 4.316299 6.864317 14.110766 18 C 5.359436 4.314462 4.794274 7.139565 14.154163 19 C 5.456706 3.893522 4.396716 6.365706 13.278703 20 C 4.956120 3.290137 3.462909 5.171693 12.312909 21 C 5.730115 4.562585 3.760897 2.382892 9.943136 22 C 6.697111 5.782119 4.810742 1.343566 8.906116 23 C 8.407877 7.892524 6.737903 2.313031 7.761050 24 C 8.817727 7.942957 6.937627 1.343822 6.858168 25 C 10.233432 9.241331 8.293598 2.435788 5.392845 26 C 11.217703 10.392815 9.359915 3.716728 4.833533 27 C 12.537047 11.614303 10.628582 4.858415 3.511819 28 C 12.960569 11.815258 10.951458 5.063660 2.593545 29 C 12.124758 10.820770 10.060525 4.217096 3.514671 30 C 10.757999 9.503126 8.713561 2.833329 4.835114 31 C 14.359430 13.161035 12.328506 6.457047 1.168763 32 H 2.150364 2.099134 3.125408 8.883910 16.348524 33 H 2.153357 3.243711 2.133620 6.576852 13.980982 34 H 3.945748 4.042150 3.536751 5.919721 13.359866 35 H 6.119576 5.169336 5.774982 8.115824 14.948971 36 H 6.244839 4.726117 4.193465 2.555417 9.744568 37 H 9.124846 8.786037 7.575051 3.348692 7.687733 38 H 11.049493 10.437728 9.314219 4.071423 5.635150 39 H 13.327019 12.510344 11.474149 5.822031 3.491624 40 H 12.634239 11.180026 10.528962 4.857178 3.495695 41 H 10.176100 8.773739 8.094468 2.469818 5.655417 42 H 4.224505 2.509083 2.055607 4.694109 11.867716 43 H 4.010944 3.253858 2.081152 4.500789 11.725862 11 12 13 14 15 11 C 0.000000 12 C 2.086955 0.000000 13 C 3.466652 2.523735 0.000000 14 C 4.263270 3.236532 1.550411 0.000000 15 C 3.966838 3.618375 2.530055 1.561438 0.000000 16 C 3.995201 3.689872 3.519008 2.559537 1.396098 17 C 4.338495 4.607908 4.641340 3.832066 2.400908 18 C 4.691070 5.370564 5.026035 4.365789 2.807017 19 C 4.626497 5.282854 4.365072 3.844921 2.410552 20 C 4.267377 4.486190 3.128446 2.579247 1.394485 21 C 5.615865 4.629193 2.492577 1.476530 2.479895 22 C 6.768726 5.490205 3.511886 2.568128 3.708178 23 C 8.748292 7.122533 5.523128 4.732664 5.963226 24 C 8.948164 7.560519 5.592485 4.791909 5.882814 25 C 10.303113 8.979452 6.908322 6.157822 7.163908 26 C 11.400439 9.931818 8.005691 7.287067 8.372410 27 C 12.665945 11.255825 9.245729 8.549476 9.576623 28 C 12.945511 11.715397 9.532103 8.844834 9.740985 29 C 11.995590 10.925830 8.635724 7.945218 8.728494 30 C 10.655282 9.558812 7.297122 6.572190 7.393253 31 C 14.313632 13.118283 10.901325 10.235897 11.094596 32 H 1.081322 3.130298 4.453636 5.212023 4.705094 33 H 3.148040 1.080236 2.850658 3.359110 4.043551 34 H 4.204877 3.471414 3.748465 2.775167 2.170810 35 H 5.406675 6.286023 6.088588 5.452830 3.893004 36 H 5.900375 5.254144 2.940418 2.194270 2.701649 37 H 9.573310 7.834486 6.423718 5.679837 6.929934 38 H 11.360037 9.748346 8.025920 7.321639 8.495405 39 H 13.526252 12.030646 10.113778 9.433543 10.506701 40 H 12.397494 11.480185 9.109620 8.446826 9.104838 41 H 9.963285 9.032754 6.689265 5.967582 6.656089 42 H 3.759665 3.344663 1.088445 2.183201 2.840617 43 H 4.132535 2.787507 1.093003 2.156085 3.467297 16 17 18 19 20 16 C 0.000000 17 C 1.388398 0.000000 18 C 2.434846 1.396726 0.000000 19 C 2.775938 2.376706 1.377926 0.000000 20 C 2.397691 2.736687 2.390319 1.368283 0.000000 21 C 3.617800 4.777502 5.096263 4.355154 3.050023 22 C 4.639037 5.857210 6.296625 5.640728 4.383830 23 C 6.643922 7.910983 8.528599 8.004153 6.782827 24 C 6.752113 7.921180 8.320237 7.632933 6.438395 25 C 8.072964 9.171819 9.462158 8.705892 7.566900 26 C 9.200501 10.342465 10.725456 10.028935 8.876188 27 C 10.439633 11.531019 11.831036 11.085282 9.974675 28 C 10.688801 11.684760 11.822343 10.986098 9.947655 29 C 9.740278 10.667097 10.692885 9.795797 8.802197 30 C 8.403484 9.375369 9.462563 8.590649 7.542641 31 C 12.052392 13.009402 13.091031 12.230543 11.234436 32 H 4.631444 4.674011 4.846581 4.877755 4.793420 33 H 4.056347 5.133863 6.053763 6.007989 5.109864 34 H 1.083187 2.135836 3.403566 3.857834 3.394342 35 H 3.403785 2.145071 1.088780 2.175105 3.393733 36 H 3.991274 4.934716 4.951002 3.986390 2.737959 37 H 7.514392 8.793924 9.488670 9.026223 7.814795 38 H 9.227511 10.431861 10.946317 10.337383 9.151217 39 H 11.322340 12.441031 12.800660 12.092322 10.968780 40 H 10.158906 10.991476 10.883355 9.926243 9.017865 41 H 7.727841 8.625364 8.601560 7.668109 6.663999 42 H 4.037938 4.978931 5.064166 4.152889 2.931852 43 H 4.373432 5.591788 6.075739 5.435329 4.163286 21 22 23 24 25 21 C 0.000000 22 C 1.380778 0.000000 23 C 3.797888 2.433883 0.000000 24 C 3.532484 2.227040 1.401370 0.000000 25 C 4.807687 3.603338 2.543300 1.465484 0.000000 26 C 6.023953 4.727805 3.003546 2.502624 1.402772 27 C 7.224675 5.985887 4.387509 3.771542 2.423078 28 C 7.427506 6.336663 5.207739 4.264642 2.799302 29 C 6.484221 5.552957 4.962385 3.754965 2.422956 30 C 5.118170 4.169909 3.791352 2.478496 1.403319 31 C 8.803822 7.746184 6.606588 5.689410 4.224083 32 H 6.530559 7.739507 9.783365 9.933483 11.267667 33 H 4.657526 5.270160 6.584253 7.200068 8.639854 34 H 3.915558 4.709791 6.423390 6.752597 8.133519 35 H 6.147274 7.325168 9.531881 9.295394 10.392771 36 H 1.084947 2.085164 4.464784 3.872798 4.929289 37 H 4.845108 3.497631 1.081565 2.235316 2.927659 38 H 6.198255 4.836246 2.689807 2.737065 2.165705 39 H 8.158392 6.874251 5.040388 4.648140 3.407180 40 H 6.970488 6.198028 5.910798 4.625058 3.407615 41 H 4.491204 3.782436 4.069614 2.669509 2.148710 42 H 2.685611 3.812736 5.960409 5.787274 6.975166 43 H 2.786750 3.418340 5.056955 5.274220 6.588461 26 27 28 29 30 26 C 0.000000 27 C 1.384595 0.000000 28 C 2.412002 1.403413 0.000000 29 C 2.791248 2.429983 1.403937 0.000000 30 C 2.417794 2.791378 2.412017 1.383965 0.000000 31 C 3.713740 2.449125 1.424782 2.451212 3.714682 32 H 12.398995 13.647107 13.875232 12.879202 11.553464 33 H 9.477028 10.829494 11.406277 10.727545 9.361629 34 H 9.147913 10.439282 10.825582 9.989088 8.633981 35 H 11.661007 12.732596 12.675058 11.522146 10.333416 36 H 6.256646 7.331864 7.328352 6.235953 4.935386 37 H 2.861951 4.192613 5.248569 5.290929 4.308023 38 H 1.085209 2.130818 3.389172 3.876384 3.407776 39 H 2.147635 1.084423 2.158430 3.411595 3.875780 40 H 3.875879 3.411436 2.158631 1.084654 2.147626 41 H 3.396444 3.875737 3.399219 2.146479 1.084446 42 H 8.154916 9.308328 9.446640 8.452783 7.168878 43 H 7.565340 8.823020 9.218772 8.440698 7.118761 31 32 33 34 35 31 C 0.000000 32 H 15.228927 0.000000 33 H 12.819767 4.163422 0.000000 34 H 12.214674 4.925872 3.586824 0.000000 35 H 13.910269 5.378139 6.997624 4.275255 0.000000 36 H 8.642901 6.714181 5.453698 4.528073 5.948373 37 H 6.574023 10.626143 7.188550 7.188438 10.484092 38 H 4.577896 12.391017 9.188200 9.049591 11.906882 39 H 2.670760 14.527933 11.537680 11.254896 13.708061 40 H 2.673280 13.228801 11.368853 10.506731 11.657728 41 H 4.594674 10.813246 8.947472 8.071499 9.450997 42 H 10.766664 4.603613 3.836103 4.497086 6.088453 43 H 10.590883 5.162986 2.770297 4.402979 7.145798 36 37 38 39 40 36 H 0.000000 37 H 5.543489 0.000000 38 H 6.604190 2.179835 0.000000 39 H 8.332198 4.632728 2.455311 0.000000 40 H 6.564549 6.318610 4.960983 4.305469 0.000000 41 H 4.128203 4.797237 4.300502 4.960155 2.480977 42 H 2.721894 6.921169 8.305165 10.227769 8.815197 43 H 3.396606 5.865457 7.494164 9.627209 9.000744 41 42 43 41 H 0.000000 42 H 6.461089 0.000000 43 H 6.643502 1.782190 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): 0.3451952 0.0570175 0.0542885 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 2809.5249399146 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 : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ 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-32963.chk" B after Tr= 0.000002 -0.000002 0.000001 Rot= 1.000000 0.000000 -0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37044588. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 377. Iteration 1 A*A^-1 deviation from orthogonality is 2.49D-15 for 1728 554. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 377. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 3397 690. Error on total polarization charges = 0.00866 SCF Done: E(RM06L) = -1754.61364903 A.U. after 5 cycles NFock= 5 Conv=0.36D-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 -0.000000426 0.000000302 0.000000629 2 9 0.000001872 -0.000001318 -0.000000711 3 9 0.000000992 -0.000000810 -0.000000653 4 8 0.000000534 -0.000000539 0.000000546 5 1 0.000000269 -0.000000413 0.000000286 6 7 0.000001826 -0.000001811 0.000001371 7 7 0.000000581 -0.000001616 0.000000554 8 7 0.000001945 -0.000001282 0.000001146 9 7 -0.000000601 0.000000585 -0.000000041 10 7 -0.000002878 0.000002798 -0.000001139 11 6 0.000002289 -0.000001947 0.000001002 12 6 0.000000276 -0.000001360 0.000001196 13 6 0.000000715 -0.000000805 0.000000809 14 6 0.000000548 -0.000000712 0.000000186 15 6 0.000000994 -0.000000577 -0.000000285 16 6 0.000001292 -0.000000998 -0.000000219 17 6 0.000001826 -0.000000993 -0.000000574 18 6 0.000001966 -0.000001238 -0.000001020 19 6 0.000001670 -0.000000953 -0.000001026 20 6 0.000001538 -0.000000760 -0.000000215 21 6 0.000000242 -0.000000116 0.000000062 22 6 -0.000000429 0.000000084 -0.000000032 23 6 -0.000001354 0.000000739 0.000000443 24 6 -0.000000991 0.000000878 0.000000023 25 6 -0.000001461 0.000001286 -0.000000250 26 6 -0.000002007 0.000001652 0.000000033 27 6 -0.000002324 0.000001979 -0.000000320 28 6 -0.000002205 0.000002090 -0.000000696 29 6 -0.000001713 0.000001702 -0.000000889 30 6 -0.000001350 0.000001342 -0.000000655 31 6 -0.000002626 0.000002500 -0.000000895 32 1 0.000002258 -0.000002160 0.000000862 33 1 0.000000804 -0.000001335 0.000001504 34 1 0.000001126 -0.000000932 -0.000000004 35 1 0.000002316 -0.000001231 -0.000001346 36 1 0.000000318 -0.000000085 -0.000000294 37 1 -0.000001509 0.000000911 0.000000675 38 1 -0.000002086 0.000001490 0.000000325 39 1 -0.000002732 0.000002198 -0.000000043 40 1 -0.000001620 0.000001871 -0.000001240 41 1 -0.000000966 0.000001152 -0.000000844 42 1 0.000000763 -0.000000772 0.000000568 43 1 0.000000318 -0.000000795 0.000001172 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002878 RMS 0.000001267 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000423 RMS 0.000000074 Search for a local minimum. Step number 23 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 23 DE= 1.46D-11 DEPred=-2.13D-11 R=-6.83D-01 Trust test=-6.83D-01 RLast= 4.24D-05 DXMaxT set to 8.66D-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 --- 0.00198 0.00422 0.00635 0.00948 0.01137 Eigenvalues --- 0.01264 0.01523 0.01568 0.01657 0.01800 Eigenvalues --- 0.01809 0.01832 0.02004 0.02041 0.02047 Eigenvalues --- 0.02088 0.02119 0.02127 0.02129 0.02170 Eigenvalues --- 0.02173 0.02193 0.02206 0.02212 0.02232 Eigenvalues --- 0.02261 0.02295 0.02353 0.02450 0.02464 Eigenvalues --- 0.02482 0.03340 0.03797 0.04559 0.05189 Eigenvalues --- 0.05537 0.06502 0.06850 0.07090 0.07459 Eigenvalues --- 0.08462 0.08557 0.09224 0.12750 0.13754 Eigenvalues --- 0.15188 0.15748 0.15889 0.15978 0.15997 Eigenvalues --- 0.16004 0.16006 0.16014 0.16038 0.16241 Eigenvalues --- 0.16347 0.17683 0.20334 0.21191 0.22073 Eigenvalues --- 0.22907 0.23063 0.23361 0.23647 0.23823 Eigenvalues --- 0.24003 0.24338 0.24741 0.24860 0.24976 Eigenvalues --- 0.24998 0.25307 0.25397 0.26014 0.26083 Eigenvalues --- 0.26586 0.30818 0.32196 0.33462 0.34125 Eigenvalues --- 0.34279 0.34626 0.34851 0.35029 0.35091 Eigenvalues --- 0.35144 0.35189 0.35287 0.35462 0.35657 Eigenvalues --- 0.35814 0.36196 0.36637 0.37781 0.39819 Eigenvalues --- 0.40421 0.41388 0.41649 0.42005 0.42308 Eigenvalues --- 0.43346 0.44110 0.44606 0.44841 0.45337 Eigenvalues --- 0.45883 0.46397 0.46705 0.46751 0.48926 Eigenvalues --- 0.49203 0.51042 0.51155 0.51406 0.52366 Eigenvalues --- 0.53296 0.54736 0.54841 0.55001 0.56196 Eigenvalues --- 0.58942 0.65548 1.22481 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 23 22 21 20 19 18 17 16 15 14 RFO step: Lambda=-1.08677690D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.97735432D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000495 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 3.37810 -0.00000 0.00000 -0.00000 -0.00000 3.37810 R2 3.19680 0.00000 0.00000 0.00000 0.00000 3.19680 R3 2.54996 0.00000 0.00000 0.00000 0.00000 2.54996 R4 2.59053 -0.00000 0.00000 -0.00000 -0.00000 2.59053 R5 1.82721 0.00000 0.00000 0.00000 0.00000 1.82721 R6 2.67809 -0.00000 0.00000 -0.00000 -0.00000 2.67809 R7 2.57158 -0.00000 0.00000 -0.00000 -0.00000 2.57158 R8 2.49801 0.00000 0.00000 0.00000 0.00000 2.49801 R9 2.57340 0.00000 0.00000 0.00000 0.00000 2.57340 R10 2.50369 0.00000 0.00000 0.00000 0.00000 2.50369 R11 2.55248 -0.00000 0.00000 -0.00000 -0.00000 2.55248 R12 2.72623 -0.00000 0.00000 0.00000 0.00000 2.72623 R13 2.53897 0.00000 0.00000 0.00000 0.00000 2.53897 R14 2.53945 -0.00000 0.00000 0.00000 0.00000 2.53945 R15 2.20864 -0.00000 0.00000 -0.00000 -0.00000 2.20864 R16 2.04340 0.00000 0.00000 0.00000 0.00000 2.04340 R17 2.04135 0.00000 0.00000 0.00000 0.00000 2.04135 R18 2.92985 -0.00000 0.00000 -0.00000 -0.00000 2.92985 R19 2.05686 0.00000 0.00000 0.00000 0.00000 2.05686 R20 2.06548 0.00000 0.00000 0.00000 0.00000 2.06548 R21 2.95069 0.00000 0.00000 -0.00000 -0.00000 2.95069 R22 2.79024 0.00000 0.00000 0.00000 0.00000 2.79024 R23 2.63824 0.00000 0.00000 0.00000 0.00000 2.63824 R24 2.63519 -0.00000 0.00000 -0.00000 -0.00000 2.63519 R25 2.62369 0.00000 0.00000 0.00000 0.00000 2.62369 R26 2.04693 0.00000 0.00000 0.00000 0.00000 2.04693 R27 2.63943 -0.00000 0.00000 -0.00000 -0.00000 2.63943 R28 2.60390 0.00000 0.00000 0.00000 0.00000 2.60390 R29 2.05750 0.00000 0.00000 0.00000 0.00000 2.05750 R30 2.58568 0.00000 0.00000 0.00000 0.00000 2.58568 R31 2.60929 0.00000 0.00000 0.00000 0.00000 2.60929 R32 2.05025 0.00000 0.00000 0.00000 0.00000 2.05025 R33 2.64821 -0.00000 0.00000 -0.00000 -0.00000 2.64821 R34 2.04386 0.00000 0.00000 0.00000 0.00000 2.04386 R35 2.76936 -0.00000 0.00000 -0.00000 -0.00000 2.76936 R36 2.65086 0.00000 0.00000 0.00000 0.00000 2.65086 R37 2.65189 -0.00000 0.00000 -0.00000 -0.00000 2.65189 R38 2.61651 -0.00000 0.00000 -0.00000 -0.00000 2.61651 R39 2.05075 0.00000 0.00000 0.00000 0.00000 2.05075 R40 2.65207 0.00000 0.00000 -0.00000 -0.00000 2.65207 R41 2.04926 0.00000 0.00000 0.00000 0.00000 2.04926 R42 2.65306 -0.00000 0.00000 -0.00000 -0.00000 2.65306 R43 2.69245 0.00000 0.00000 0.00000 0.00000 2.69245 R44 2.61532 0.00000 0.00000 0.00000 0.00000 2.61532 R45 2.04970 0.00000 0.00000 0.00000 0.00000 2.04970 R46 2.04931 0.00000 0.00000 0.00000 0.00000 2.04931 A1 1.54872 0.00000 0.00000 0.00000 0.00000 1.54872 A2 1.89366 -0.00000 0.00000 -0.00000 -0.00000 1.89366 A3 1.78255 0.00000 0.00000 0.00000 0.00000 1.78255 A4 1.77473 0.00000 0.00000 0.00000 0.00000 1.77473 A5 1.91564 -0.00000 0.00000 -0.00000 -0.00000 1.91564 A6 2.10441 0.00000 0.00000 0.00000 0.00000 2.10441 A7 2.25509 -0.00000 0.00000 -0.00000 -0.00000 2.25509 A8 1.95356 0.00000 0.00000 0.00000 0.00000 1.95357 A9 2.02203 -0.00000 0.00000 -0.00000 -0.00000 2.02203 A10 2.14680 0.00000 0.00000 0.00000 0.00000 2.14680 A11 2.11431 0.00000 0.00000 0.00000 0.00000 2.11431 A12 1.92968 0.00000 0.00000 0.00000 0.00000 1.92968 A13 2.21829 -0.00000 0.00000 -0.00000 -0.00000 2.21829 A14 2.13521 0.00000 0.00000 -0.00000 -0.00000 2.13521 A15 1.94509 -0.00000 0.00000 -0.00000 -0.00000 1.94509 A16 1.88130 0.00000 0.00000 0.00000 0.00000 1.88130 A17 1.91200 0.00000 0.00000 0.00000 0.00000 1.91200 A18 1.92729 0.00000 0.00000 0.00000 0.00000 1.92729 A19 1.88587 0.00000 0.00000 0.00000 0.00000 1.88587 A20 1.91229 -0.00000 0.00000 0.00000 0.00000 1.91229 A21 1.81944 0.00000 0.00000 -0.00000 -0.00000 1.81944 A22 1.94149 -0.00000 0.00000 0.00000 0.00000 1.94149 A23 1.95817 0.00000 0.00000 0.00000 0.00000 1.95818 A24 1.89870 -0.00000 0.00000 -0.00000 -0.00000 1.89870 A25 1.93457 -0.00000 0.00000 -0.00000 -0.00000 1.93457 A26 1.90940 0.00000 0.00000 0.00000 0.00000 1.90940 A27 2.09020 0.00000 0.00000 0.00000 0.00000 2.09020 A28 2.11908 -0.00000 0.00000 -0.00000 -0.00000 2.11908 A29 2.06744 0.00000 0.00000 0.00000 0.00000 2.06744 A30 2.07935 -0.00000 0.00000 -0.00000 -0.00000 2.07935 A31 2.12436 0.00000 0.00000 0.00000 0.00000 2.12436 A32 2.07795 -0.00000 0.00000 -0.00000 -0.00000 2.07795 A33 2.06762 -0.00000 0.00000 -0.00000 -0.00000 2.06762 A34 2.08713 -0.00000 0.00000 0.00000 0.00000 2.08713 A35 2.12770 0.00000 0.00000 -0.00000 -0.00000 2.12770 A36 2.05717 0.00000 0.00000 -0.00000 -0.00000 2.05717 A37 2.07338 0.00000 0.00000 0.00000 0.00000 2.07338 A38 2.15183 -0.00000 0.00000 -0.00000 -0.00000 2.15183 A39 2.11205 0.00000 0.00000 0.00000 0.00000 2.11205 A40 2.05881 0.00000 0.00000 0.00000 0.00000 2.05881 A41 2.10204 0.00000 0.00000 0.00000 0.00000 2.10204 A42 2.12060 -0.00000 0.00000 -0.00000 -0.00000 2.12059 A43 2.23347 0.00000 0.00000 0.00000 0.00000 2.23347 A44 2.04310 -0.00000 0.00000 0.00000 0.00000 2.04310 A45 2.00640 -0.00000 0.00000 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2.09261 -0.00000 0.00000 -0.00000 -0.00000 2.09261 A65 2.09413 0.00000 0.00000 0.00000 0.00000 2.09413 A66 2.09644 -0.00000 0.00000 0.00000 0.00000 2.09644 A67 2.09096 0.00000 0.00000 0.00000 0.00000 2.09096 A68 2.09038 -0.00000 0.00000 -0.00000 -0.00000 2.09038 A69 2.10185 -0.00000 0.00000 -0.00000 -0.00000 2.10185 A70 2.10750 0.00000 0.00000 0.00000 0.00000 2.10750 A71 2.07545 -0.00000 0.00000 0.00000 0.00000 2.07545 A72 2.10023 -0.00000 0.00000 -0.00000 -0.00000 2.10023 A73 3.14113 -0.00000 0.00000 -0.00000 -0.00000 3.14113 A74 3.14172 0.00000 0.00000 0.00000 0.00000 3.14172 D1 -0.01439 0.00000 0.00000 0.00000 0.00000 -0.01439 D2 3.07045 0.00000 0.00000 0.00000 0.00000 3.07045 D3 0.00517 -0.00000 0.00000 -0.00000 -0.00000 0.00516 D4 3.13710 -0.00000 0.00000 -0.00000 -0.00000 3.13710 D5 -2.98086 0.00000 0.00000 0.00000 0.00000 -2.98086 D6 -0.93750 -0.00000 0.00000 -0.00000 -0.00000 -0.93750 D7 1.20786 0.00000 0.00000 0.00000 0.00000 1.20786 D8 0.00353 -0.00000 0.00000 -0.00000 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-3.06711 -0.00000 0.00000 -0.00000 -0.00000 -3.06711 D28 -0.01619 -0.00000 0.00000 -0.00000 -0.00000 -0.01619 D29 3.13169 0.00000 0.00000 0.00000 0.00000 3.13170 D30 1.18803 -0.00000 0.00000 -0.00001 -0.00001 1.18802 D31 -0.88475 -0.00000 0.00000 -0.00001 -0.00001 -0.88475 D32 -2.98486 -0.00000 0.00000 -0.00001 -0.00001 -2.98487 D33 -3.00471 -0.00000 0.00000 -0.00001 -0.00001 -3.00471 D34 1.20570 -0.00000 0.00000 -0.00001 -0.00001 1.20569 D35 -0.89441 -0.00000 0.00000 -0.00001 -0.00001 -0.89442 D36 -0.91349 -0.00000 0.00000 -0.00001 -0.00001 -0.91349 D37 -2.98626 0.00000 0.00000 -0.00001 -0.00001 -2.98627 D38 1.19681 0.00000 0.00000 -0.00001 -0.00001 1.19680 D39 -0.08647 0.00000 0.00000 -0.00000 -0.00000 -0.08647 D40 -3.10420 0.00000 0.00000 0.00000 0.00000 -3.10420 D41 1.90799 0.00000 0.00000 -0.00000 -0.00000 1.90798 D42 -1.10974 0.00000 0.00000 0.00000 0.00000 -1.10974 D43 -2.25960 -0.00000 0.00000 -0.00000 -0.00000 -2.25960 D44 1.00586 -0.00000 0.00000 -0.00000 -0.00000 1.00586 D45 0.20935 -0.00000 0.00000 0.00000 0.00000 0.20935 D46 -2.95604 -0.00000 0.00000 0.00000 0.00000 -2.95604 D47 -1.81674 -0.00000 0.00000 0.00000 0.00000 -1.81674 D48 1.30105 -0.00000 0.00000 0.00000 0.00000 1.30105 D49 2.37271 0.00000 0.00000 0.00000 0.00000 2.37271 D50 -0.79268 0.00000 0.00000 0.00000 0.00000 -0.79268 D51 -3.03895 0.00000 0.00000 0.00000 0.00000 -3.03895 D52 0.04278 0.00000 0.00000 0.00000 0.00000 0.04278 D53 -0.01757 -0.00000 0.00000 -0.00000 -0.00000 -0.01757 D54 3.06416 -0.00000 0.00000 -0.00000 -0.00000 3.06415 D55 -0.00968 0.00000 0.00000 0.00000 0.00000 -0.00968 D56 3.06876 -0.00000 0.00000 -0.00000 -0.00000 3.06876 D57 -3.02897 0.00000 0.00000 0.00000 0.00000 -3.02897 D58 0.04946 0.00000 0.00000 0.00000 0.00000 0.04946 D59 -3.13850 0.00000 0.00000 0.00000 0.00000 -3.13850 D60 -0.03830 0.00000 0.00000 0.00000 0.00000 -0.03830 D61 0.06134 0.00000 0.00000 0.00000 0.00000 0.06135 D62 -3.12163 0.00000 0.00000 0.00000 0.00000 -3.12163 D63 -3.12128 -0.00000 0.00000 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0.05806 D82 -3.08619 0.00000 0.00000 -0.00000 -0.00000 -3.08619 D83 3.14061 0.00000 0.00000 0.00000 0.00000 3.14061 D84 0.00433 0.00000 0.00000 -0.00000 -0.00000 0.00433 D85 0.00166 -0.00000 0.00000 -0.00000 -0.00000 0.00166 D86 -3.13462 -0.00000 0.00000 -0.00000 -0.00000 -3.13462 D87 -3.14068 -0.00000 0.00000 -0.00000 -0.00000 -3.14068 D88 0.00115 -0.00000 0.00000 -0.00000 -0.00000 0.00115 D89 -0.00168 0.00000 0.00000 -0.00000 -0.00000 -0.00168 D90 3.14014 0.00000 0.00000 0.00000 0.00000 3.14014 D91 -0.00067 0.00000 0.00000 0.00000 0.00000 -0.00067 D92 -3.14030 0.00000 0.00000 -0.00000 -0.00000 -3.14030 D93 3.13570 0.00000 0.00000 0.00000 0.00000 3.13570 D94 -0.00393 0.00000 0.00000 0.00000 0.00000 -0.00393 D95 -0.00032 -0.00000 0.00000 -0.00000 -0.00000 -0.00032 D96 -3.14058 -0.00000 0.00000 -0.00000 -0.00000 -3.14058 D97 3.13931 0.00000 0.00000 0.00000 0.00000 3.13931 D98 -0.00094 -0.00000 0.00000 0.00000 0.00000 -0.00094 D99 0.00030 0.00000 0.00000 0.00000 0.00000 0.00030 D100 -3.14124 0.00000 0.00000 0.00000 0.00000 -3.14124 D101 3.14056 0.00000 0.00000 -0.00000 -0.00000 3.14056 D102 -0.00099 0.00000 0.00000 0.00000 0.00000 -0.00099 D103 0.00071 0.00000 0.00000 0.00000 0.00000 0.00071 D104 -3.14112 0.00000 0.00000 -0.00000 -0.00000 -3.14112 D105 -3.14093 -0.00000 0.00000 0.00000 0.00000 -3.14093 D106 0.00043 -0.00000 0.00000 -0.00000 -0.00000 0.00043 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000031 0.000006 NO RMS Displacement 0.000005 0.000004 NO Predicted change in Energy=-1.288140D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.182401 5.355489 7.776792 2 9 0 0.038834 7.365502 1.075610 3 9 0 2.833902 10.168707 4.824938 4 8 0 2.572593 5.935362 5.053806 5 1 0 1.622450 5.756039 5.051798 6 7 0 4.939691 6.172360 1.644106 7 7 0 4.794103 8.217116 2.632745 8 7 0 4.642334 7.222617 3.550569 9 7 0 1.776938 7.735733 8.788361 10 7 0 0.072893 9.101876 16.076991 11 6 0 4.972546 7.526751 1.516100 12 6 0 4.719947 6.020903 2.938772 13 6 0 4.284169 7.530514 4.913718 14 6 0 2.765726 7.335397 5.158737 15 6 0 1.975168 8.100098 4.050431 16 6 0 1.292995 7.382885 3.065883 17 6 0 0.697771 8.071913 2.017743 18 6 0 0.722576 9.466388 1.942445 19 6 0 1.426249 10.151191 2.909176 20 6 0 2.050269 9.487342 3.930011 21 6 0 2.376686 7.854256 6.485226 22 6 0 2.092167 7.134680 7.628820 23 6 0 1.809800 5.510746 9.419601 24 6 0 1.629131 6.850540 9.788582 25 6 0 1.295982 7.313406 11.138549 26 6 0 1.194780 6.420072 12.215341 27 6 0 0.880215 6.874231 13.484944 28 6 0 0.660181 8.243316 13.701187 29 6 0 0.760208 9.145854 12.630459 30 6 0 1.075254 8.680511 11.365722 31 6 0 0.337469 8.715241 15.006234 32 1 0 5.142190 8.025135 0.571595 33 1 0 4.614061 5.090444 3.477237 34 1 0 1.262218 6.300138 3.068461 35 1 0 0.157577 9.959105 1.152857 36 1 0 2.322631 8.932054 6.597199 37 1 0 1.728340 4.632217 10.045168 38 1 0 1.366960 5.358740 12.068346 39 1 0 0.804682 6.178579 14.313398 40 1 0 0.590052 10.203577 12.799997 41 1 0 1.155176 9.370085 10.532582 42 1 0 4.570758 8.562441 5.107896 43 1 0 4.824927 6.866445 5.592870 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.317162 0.000000 3 F 5.683746 5.452322 0.000000 4 O 2.811254 4.928618 4.247573 0.000000 5 H 2.810619 4.572556 4.581563 0.966919 0.000000 6 N 6.773461 5.075940 5.524747 4.157569 4.773864 7 N 6.439807 5.075677 3.529419 4.000381 4.687014 8 N 5.234348 5.228579 3.684276 2.863665 3.677532 9 N 2.617869 7.914834 4.769199 4.221528 4.231425 10 N 9.347660 15.101575 11.634861 11.738224 11.625430 11 C 7.189962 4.955960 4.743642 4.561541 5.182637 12 C 5.503486 5.214608 4.931436 3.015264 3.758925 13 C 4.164776 5.725483 3.011846 2.343848 3.201964 14 C 3.333844 4.910068 2.853719 1.417184 1.952662 15 C 4.632665 3.624718 2.369901 2.459626 2.573277 16 C 5.205194 2.352532 3.637234 2.772099 2.588247 17 C 6.538328 1.349381 4.103650 4.159025 3.927313 18 C 7.284929 2.373315 3.641389 5.056805 4.923874 19 C 6.874897 3.612056 2.377380 4.866905 4.893535 20 C 5.646893 4.086034 1.370851 3.761955 3.919701 21 C 2.819526 5.913406 2.884837 2.401978 2.650679 22 C 1.787612 6.871245 4.197291 2.880949 2.960123 23 C 1.691673 8.729182 6.622410 4.452226 4.378696 24 C 2.566824 8.871871 6.090933 4.913835 4.861595 25 C 3.990061 10.141295 7.097861 6.368110 6.291304 26 C 4.670059 11.239380 8.447310 7.308960 7.206955 27 C 6.048576 12.447523 9.469223 8.650417 8.539276 28 C 6.764256 12.671299 9.339165 9.152113 9.051213 29 C 6.320411 11.713435 8.140799 8.426012 8.346881 30 C 5.016170 10.425440 6.934654 7.044015 6.979799 31 C 8.182698 13.999045 10.583172 10.572338 10.464170 32 H 8.234211 5.170434 5.292827 5.573168 6.132666 33 H 4.946655 5.645918 5.547433 2.714230 3.445576 34 H 4.889528 2.569653 4.530036 2.406604 2.087926 35 H 8.316832 2.597469 4.548717 6.102476 5.917208 36 H 3.768677 6.177196 2.220725 3.380046 3.600776 37 H 2.423803 9.527761 7.689329 5.227297 5.119369 38 H 4.368340 11.253055 8.817861 7.140715 7.032430 39 H 6.730736 13.312939 10.491412 9.429990 9.307230 40 H 7.160456 12.075585 8.284784 9.063752 8.993388 41 H 4.976601 9.731335 6.002759 6.619923 6.581692 42 H 4.807473 6.183068 2.382609 3.301081 4.070818 43 H 3.746392 6.600104 3.931772 2.496100 3.432437 6 7 8 9 10 6 N 0.000000 7 N 2.275881 0.000000 8 N 2.196830 1.361786 0.000000 9 N 7.967906 6.872162 5.992350 0.000000 10 N 15.510511 14.276567 13.465610 7.608826 0.000000 11 C 1.360824 1.324893 2.083410 7.946154 15.443677 12 C 1.321888 2.218672 1.350716 6.769020 14.272361 13 C 3.600647 2.436040 1.442657 4.619652 12.034230 14 C 4.293183 3.357436 2.473981 3.783139 11.383324 15 C 4.277262 3.157518 2.851948 4.756052 12.217215 16 C 4.096976 3.625094 3.388020 5.753734 13.180763 17 C 4.662809 4.144785 4.316299 6.864319 14.110767 18 C 5.359448 4.314455 4.794275 7.139567 14.154164 19 C 5.456719 3.893520 4.396719 6.365707 13.278704 20 C 4.956131 3.290136 3.462912 5.171693 12.312909 21 C 5.730115 4.562585 3.760897 2.382892 9.943137 22 C 6.697109 5.782118 4.810740 1.343566 8.906117 23 C 8.407870 7.892523 6.737900 2.313031 7.761050 24 C 8.817723 7.942958 6.937626 1.343822 6.858168 25 C 10.233428 9.241333 8.293597 2.435788 5.392845 26 C 11.217698 10.392817 9.359914 3.716728 4.833533 27 C 12.537042 11.614305 10.628581 4.858415 3.511819 28 C 12.960567 11.815262 10.951458 5.063660 2.593545 29 C 12.124756 10.820774 10.060525 4.217096 3.514671 30 C 10.757998 9.503128 8.713560 2.833329 4.835114 31 C 14.359428 13.161039 12.328506 6.457047 1.168763 32 H 2.150364 2.099134 3.125408 8.883914 16.348530 33 H 2.153357 3.243710 2.133620 6.576843 13.980972 34 H 3.945748 4.042136 3.536747 5.919724 13.359868 35 H 6.119590 5.169329 5.774983 8.115826 14.948972 36 H 6.244843 4.726120 4.193466 2.555416 9.744568 37 H 9.124838 8.786035 7.575048 3.348692 7.687733 38 H 11.049487 10.437729 9.314217 4.071423 5.635150 39 H 13.327015 12.510346 11.474149 5.822031 3.491624 40 H 12.634239 11.180030 10.528962 4.857178 3.495695 41 H 10.176100 8.773741 8.094467 2.469818 5.655417 42 H 4.224506 2.509084 2.055608 4.694113 11.867721 43 H 4.010943 3.253859 2.081152 4.500785 11.725859 11 12 13 14 15 11 C 0.000000 12 C 2.086955 0.000000 13 C 3.466653 2.523735 0.000000 14 C 4.263270 3.236529 1.550411 0.000000 15 C 3.966842 3.618376 2.530054 1.561438 0.000000 16 C 3.995200 3.689872 3.519006 2.559537 1.396098 17 C 4.338496 4.607910 4.641339 3.832066 2.400908 18 C 4.691077 5.370569 5.026033 4.365789 2.807016 19 C 4.626507 5.282859 4.365070 3.844921 2.410552 20 C 4.267386 4.486194 3.128444 2.579247 1.394485 21 C 5.615867 4.629189 2.492577 1.476530 2.479895 22 C 6.768726 5.490199 3.511885 2.568128 3.708179 23 C 8.748289 7.122525 5.523129 4.732664 5.963227 24 C 8.948164 7.560512 5.592485 4.791910 5.882815 25 C 10.303114 8.979445 6.908322 6.157823 7.163909 26 C 11.400439 9.931811 8.005692 7.287068 8.372410 27 C 12.665946 11.255819 9.245731 8.549477 9.576623 28 C 12.945513 11.715392 9.532104 8.844834 9.740986 29 C 11.995594 10.925825 8.635724 7.945218 8.728495 30 C 10.655285 9.558806 7.297121 6.572190 7.393254 31 C 14.313635 13.118278 10.901326 10.235897 11.094597 32 H 1.081322 3.130298 4.453637 5.212024 4.705098 33 H 3.148040 1.080236 2.850657 3.359107 4.043553 34 H 4.204871 3.471410 3.748464 2.775167 2.170811 35 H 5.406682 6.286028 6.088586 5.452830 3.893004 36 H 5.900381 5.254143 2.940418 2.194270 2.701650 37 H 9.573306 7.834477 6.423719 5.679838 6.929934 38 H 11.360036 9.748338 8.025921 7.321640 8.495406 39 H 13.526252 12.030639 10.113780 9.433544 10.506701 40 H 12.397499 11.480181 9.109619 8.446826 9.104838 41 H 9.963289 9.032749 6.689264 5.967582 6.656090 42 H 3.759666 3.344663 1.088445 2.183200 2.840613 43 H 4.132535 2.787507 1.093003 2.156084 3.467296 16 17 18 19 20 16 C 0.000000 17 C 1.388398 0.000000 18 C 2.434846 1.396726 0.000000 19 C 2.775938 2.376706 1.377927 0.000000 20 C 2.397691 2.736687 2.390319 1.368283 0.000000 21 C 3.617801 4.777503 5.096264 4.355155 3.050024 22 C 4.639038 5.857212 6.296627 5.640729 4.383830 23 C 6.643924 7.910985 8.528600 8.004154 6.782827 24 C 6.752115 7.921182 8.320239 7.632934 6.438396 25 C 8.072966 9.171820 9.462159 8.705893 7.566900 26 C 9.200502 10.342466 10.725457 10.028935 8.876188 27 C 10.439634 11.531021 11.831037 11.085283 9.974675 28 C 10.688802 11.684762 11.822344 10.986098 9.947655 29 C 9.740279 10.667099 10.692886 9.795798 8.802197 30 C 8.403485 9.375371 9.462565 8.590650 7.542641 31 C 12.052393 13.009404 13.091032 12.230544 11.234436 32 H 4.631443 4.674012 4.846589 4.877768 4.793431 33 H 4.056350 5.133868 6.053769 6.007994 5.109867 34 H 1.083187 2.135835 3.403566 3.857834 3.394343 35 H 3.403785 2.145071 1.088780 2.175105 3.393733 36 H 3.991274 4.934717 4.951003 3.986390 2.737959 37 H 7.514394 8.793926 9.488672 9.026223 7.814795 38 H 9.227512 10.431862 10.946318 10.337384 9.151217 39 H 11.322341 12.441032 12.800661 12.092323 10.968780 40 H 10.158908 10.991478 10.883357 9.926243 9.017865 41 H 7.727843 8.625367 8.601562 7.668110 6.663999 42 H 4.037933 4.978925 5.064159 4.152883 2.931846 43 H 4.373433 5.591789 6.075738 5.435327 4.163284 21 22 23 24 25 21 C 0.000000 22 C 1.380778 0.000000 23 C 3.797889 2.433883 0.000000 24 C 3.532484 2.227040 1.401370 0.000000 25 C 4.807687 3.603338 2.543300 1.465484 0.000000 26 C 6.023953 4.727805 3.003546 2.502624 1.402772 27 C 7.224675 5.985888 4.387509 3.771542 2.423078 28 C 7.427507 6.336663 5.207739 4.264642 2.799302 29 C 6.484221 5.552957 4.962385 3.754965 2.422956 30 C 5.118169 4.169909 3.791352 2.478496 1.403319 31 C 8.803822 7.746184 6.606589 5.689410 4.224083 32 H 6.530563 7.739508 9.783363 9.933484 11.267670 33 H 4.657521 5.270151 6.584241 7.200057 8.639844 34 H 3.915559 4.709793 6.423392 6.752599 8.133522 35 H 6.147275 7.325170 9.531883 9.295396 10.392773 36 H 1.084947 2.085164 4.464784 3.872798 4.929289 37 H 4.845108 3.497631 1.081565 2.235316 2.927659 38 H 6.198256 4.836246 2.689807 2.737065 2.165705 39 H 8.158393 6.874251 5.040388 4.648140 3.407180 40 H 6.970488 6.198028 5.910798 4.625058 3.407615 41 H 4.491204 3.782436 4.069614 2.669509 2.148710 42 H 2.685613 3.812739 5.960414 5.787279 6.975171 43 H 2.786747 3.418336 5.056954 5.274217 6.588458 26 27 28 29 30 26 C 0.000000 27 C 1.384595 0.000000 28 C 2.412002 1.403413 0.000000 29 C 2.791248 2.429983 1.403937 0.000000 30 C 2.417793 2.791378 2.412017 1.383965 0.000000 31 C 3.713740 2.449125 1.424782 2.451212 3.714682 32 H 12.398996 13.647110 13.875237 12.879208 11.553470 33 H 9.477018 10.829484 11.406267 10.727535 9.361620 34 H 9.147916 10.439284 10.825584 9.989091 8.633983 35 H 11.661008 12.732597 12.675059 11.522148 10.333418 36 H 6.256646 7.331864 7.328352 6.235952 4.935385 37 H 2.861951 4.192613 5.248569 5.290929 4.308023 38 H 1.085209 2.130818 3.389172 3.876384 3.407776 39 H 2.147635 1.084423 2.158430 3.411595 3.875780 40 H 3.875878 3.411436 2.158631 1.084654 2.147626 41 H 3.396444 3.875737 3.399219 2.146479 1.084446 42 H 8.154922 9.308335 9.446645 8.452788 7.168882 43 H 7.565338 8.823018 9.218769 8.440694 7.118757 31 32 33 34 35 31 C 0.000000 32 H 15.228933 0.000000 33 H 12.819757 4.163422 0.000000 34 H 12.214676 4.925864 3.586824 0.000000 35 H 13.910270 5.378147 6.997631 4.275255 0.000000 36 H 8.642901 6.714189 5.453695 4.528074 5.948374 37 H 6.574023 10.626140 7.188538 7.188440 10.484093 38 H 4.577897 12.391018 9.188188 9.049593 11.906883 39 H 2.670761 14.527936 11.537669 11.254898 13.708062 40 H 2.673280 13.228809 11.368845 10.506733 11.657730 41 H 4.594674 10.813252 8.947463 8.071501 9.450999 42 H 10.766670 4.603614 3.836103 4.497083 6.088446 43 H 10.590881 5.162986 2.770297 4.402982 7.145797 36 37 38 39 40 36 H 0.000000 37 H 5.543489 0.000000 38 H 6.604190 2.179835 0.000000 39 H 8.332198 4.632728 2.455311 0.000000 40 H 6.564548 6.318610 4.960983 4.305469 0.000000 41 H 4.128202 4.797237 4.300502 4.960155 2.480977 42 H 2.721896 6.921174 8.305172 10.227776 8.815200 43 H 3.396602 5.865457 7.494165 9.627209 9.000739 41 42 43 41 H 0.000000 42 H 6.461091 0.000000 43 H 6.643496 1.782191 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): 0.3451951 0.0570175 0.0542885 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 2809.5249831278 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 : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ 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-32963.chk" B after Tr= 0.000002 -0.000000 -0.000000 Rot= 1.000000 -0.000000 -0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37044588. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1971. Iteration 1 A*A^-1 deviation from orthogonality is 3.18D-15 for 1728 554. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1971. Iteration 1 A^-1*A deviation from orthogonality is 1.76D-15 for 1728 554. Error on total polarization charges = 0.00866 SCF Done: E(RM06L) = -1754.61364903 A.U. after 4 cycles NFock= 4 Conv=0.68D-08 -V/T= 2.0065 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000736 0.000000249 0.000000693 2 9 0.000001956 -0.000001289 -0.000000686 3 9 0.000001060 -0.000000608 -0.000000453 4 8 0.000000376 -0.000000511 0.000000664 5 1 0.000000311 -0.000000452 0.000000306 6 7 0.000001262 -0.000001909 0.000001270 7 7 0.000002043 -0.000001493 0.000000823 8 7 0.000000693 -0.000001264 0.000000759 9 7 -0.000000693 0.000000550 0.000000014 10 7 -0.000002883 0.000002803 -0.000001135 11 6 0.000001689 -0.000001866 0.000001046 12 6 0.000001684 -0.000001488 0.000001431 13 6 0.000000611 -0.000000823 0.000000655 14 6 0.000000511 -0.000000660 0.000000204 15 6 0.000001054 -0.000000826 -0.000000193 16 6 0.000001196 -0.000000987 -0.000000263 17 6 0.000001747 -0.000001042 -0.000000550 18 6 0.000001921 -0.000001350 -0.000001060 19 6 0.000001675 -0.000000638 -0.000001036 20 6 0.000001408 -0.000000881 -0.000000466 21 6 0.000000181 -0.000000133 0.000000085 22 6 -0.000000257 0.000000072 0.000000125 23 6 -0.000001087 0.000000793 0.000000403 24 6 -0.000001096 0.000000848 -0.000000107 25 6 -0.000001465 0.000001236 -0.000000273 26 6 -0.000001990 0.000001623 -0.000000007 27 6 -0.000002328 0.000001932 -0.000000306 28 6 -0.000002205 0.000002087 -0.000000687 29 6 -0.000001712 0.000001759 -0.000000909 30 6 -0.000001352 0.000001370 -0.000000659 31 6 -0.000002614 0.000002487 -0.000000912 32 1 0.000002208 -0.000002163 0.000000891 33 1 0.000000829 -0.000001316 0.000001490 34 1 0.000001123 -0.000000922 0.000000055 35 1 0.000002333 -0.000001236 -0.000001330 36 1 0.000000306 -0.000000064 -0.000000314 37 1 -0.000001486 0.000000997 0.000000603 38 1 -0.000002092 0.000001546 0.000000342 39 1 -0.000002729 0.000002220 -0.000000076 40 1 -0.000001617 0.000001848 -0.000001247 41 1 -0.000000971 0.000001138 -0.000000817 42 1 0.000000777 -0.000000849 0.000000581 43 1 0.000000359 -0.000000784 0.000001046 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002883 RMS 0.000001261 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000289 RMS 0.000000061 Search for a local minimum. Step number 24 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 24 DE= -1.41D-11 DEPred=-1.29D-11 R= 1.09D+00 Trust test= 1.09D+00 RLast= 3.15D-05 DXMaxT set to 8.66D-02 ITU= 0 -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 --- 0.00199 0.00437 0.00624 0.00953 0.01136 Eigenvalues --- 0.01263 0.01523 0.01569 0.01650 0.01800 Eigenvalues --- 0.01809 0.01832 0.02005 0.02041 0.02047 Eigenvalues --- 0.02090 0.02119 0.02125 0.02127 0.02170 Eigenvalues --- 0.02173 0.02193 0.02206 0.02212 0.02234 Eigenvalues --- 0.02263 0.02294 0.02351 0.02451 0.02464 Eigenvalues --- 0.02487 0.03351 0.03751 0.04607 0.05203 Eigenvalues --- 0.05538 0.06511 0.06855 0.07086 0.07433 Eigenvalues --- 0.08462 0.08566 0.09227 0.12749 0.13676 Eigenvalues --- 0.15159 0.15769 0.15881 0.15977 0.15997 Eigenvalues --- 0.16004 0.16006 0.16014 0.16038 0.16239 Eigenvalues --- 0.16335 0.17663 0.20349 0.21272 0.22074 Eigenvalues --- 0.22931 0.23149 0.23361 0.23647 0.23821 Eigenvalues --- 0.24006 0.24323 0.24722 0.24866 0.24983 Eigenvalues --- 0.25002 0.25299 0.25404 0.26008 0.26083 Eigenvalues --- 0.26606 0.31056 0.32230 0.33464 0.34127 Eigenvalues --- 0.34238 0.34642 0.34852 0.35029 0.35090 Eigenvalues --- 0.35144 0.35188 0.35287 0.35469 0.35652 Eigenvalues --- 0.35813 0.36186 0.36639 0.37814 0.39787 Eigenvalues --- 0.40430 0.41387 0.41654 0.42009 0.42309 Eigenvalues --- 0.43343 0.44066 0.44653 0.44840 0.45342 Eigenvalues --- 0.45875 0.46392 0.46708 0.46750 0.48924 Eigenvalues --- 0.49235 0.51058 0.51142 0.51385 0.52353 Eigenvalues --- 0.53265 0.54820 0.54864 0.55028 0.56223 Eigenvalues --- 0.58936 0.65556 1.22474 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 24 23 22 21 20 19 18 17 16 15 RFO step: Lambda=-5.20015950D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.98881957D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000420 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 3.37810 -0.00000 0.00000 -0.00000 -0.00000 3.37810 R2 3.19680 -0.00000 0.00000 -0.00000 -0.00000 3.19680 R3 2.54996 0.00000 0.00000 0.00000 0.00000 2.54996 R4 2.59053 0.00000 0.00000 0.00000 0.00000 2.59053 R5 1.82721 0.00000 0.00000 0.00000 0.00000 1.82721 R6 2.67809 -0.00000 0.00000 -0.00000 -0.00000 2.67809 R7 2.57158 0.00000 0.00000 0.00000 0.00000 2.57158 R8 2.49801 -0.00000 0.00000 -0.00000 -0.00000 2.49801 R9 2.57340 -0.00000 0.00000 -0.00000 -0.00000 2.57340 R10 2.50369 -0.00000 0.00000 -0.00000 -0.00000 2.50369 R11 2.55248 0.00000 0.00000 -0.00000 -0.00000 2.55248 R12 2.72623 0.00000 0.00000 0.00000 0.00000 2.72623 R13 2.53897 0.00000 0.00000 0.00000 0.00000 2.53897 R14 2.53945 -0.00000 0.00000 -0.00000 -0.00000 2.53945 R15 2.20864 -0.00000 0.00000 0.00000 0.00000 2.20864 R16 2.04340 0.00000 0.00000 -0.00000 -0.00000 2.04340 R17 2.04135 0.00000 0.00000 -0.00000 -0.00000 2.04135 R18 2.92985 0.00000 0.00000 0.00000 0.00000 2.92985 R19 2.05686 0.00000 0.00000 0.00000 0.00000 2.05686 R20 2.06548 -0.00000 0.00000 -0.00000 -0.00000 2.06548 R21 2.95069 0.00000 0.00000 0.00000 0.00000 2.95069 R22 2.79024 0.00000 0.00000 0.00000 0.00000 2.79024 R23 2.63824 0.00000 0.00000 0.00000 0.00000 2.63824 R24 2.63519 0.00000 0.00000 0.00000 0.00000 2.63520 R25 2.62369 -0.00000 0.00000 -0.00000 -0.00000 2.62369 R26 2.04693 0.00000 0.00000 -0.00000 -0.00000 2.04693 R27 2.63943 -0.00000 0.00000 -0.00000 -0.00000 2.63943 R28 2.60390 0.00000 0.00000 0.00000 0.00000 2.60390 R29 2.05750 0.00000 0.00000 -0.00000 -0.00000 2.05750 R30 2.58568 0.00000 0.00000 0.00000 0.00000 2.58568 R31 2.60929 0.00000 0.00000 0.00000 0.00000 2.60929 R32 2.05025 0.00000 0.00000 0.00000 0.00000 2.05025 R33 2.64821 -0.00000 0.00000 -0.00000 -0.00000 2.64820 R34 2.04386 -0.00000 0.00000 -0.00000 -0.00000 2.04386 R35 2.76936 -0.00000 0.00000 -0.00000 -0.00000 2.76936 R36 2.65086 -0.00000 0.00000 -0.00000 -0.00000 2.65086 R37 2.65189 0.00000 0.00000 -0.00000 -0.00000 2.65189 R38 2.61651 -0.00000 0.00000 -0.00000 -0.00000 2.61651 R39 2.05075 -0.00000 0.00000 -0.00000 -0.00000 2.05075 R40 2.65207 0.00000 0.00000 0.00000 0.00000 2.65207 R41 2.04926 0.00000 0.00000 -0.00000 -0.00000 2.04926 R42 2.65306 -0.00000 0.00000 0.00000 0.00000 2.65306 R43 2.69245 0.00000 0.00000 0.00000 0.00000 2.69245 R44 2.61532 -0.00000 0.00000 -0.00000 -0.00000 2.61532 R45 2.04970 0.00000 0.00000 -0.00000 -0.00000 2.04970 R46 2.04931 -0.00000 0.00000 -0.00000 -0.00000 2.04931 A1 1.54872 -0.00000 0.00000 -0.00000 -0.00000 1.54872 A2 1.89366 0.00000 0.00000 0.00000 0.00000 1.89366 A3 1.78255 -0.00000 0.00000 -0.00000 -0.00000 1.78255 A4 1.77473 -0.00000 0.00000 -0.00000 -0.00000 1.77473 A5 1.91564 0.00000 0.00000 0.00000 0.00000 1.91564 A6 2.10441 -0.00000 0.00000 0.00000 0.00000 2.10441 A7 2.25509 -0.00000 0.00000 0.00000 0.00000 2.25509 A8 1.95357 -0.00000 0.00000 -0.00000 -0.00000 1.95356 A9 2.02203 0.00000 0.00000 0.00000 0.00000 2.02203 A10 2.14680 -0.00000 0.00000 -0.00000 -0.00000 2.14680 A11 2.11431 -0.00000 0.00000 -0.00000 -0.00000 2.11431 A12 1.92968 -0.00000 0.00000 -0.00000 -0.00000 1.92968 A13 2.21829 -0.00000 0.00000 -0.00000 -0.00000 2.21829 A14 2.13521 0.00000 0.00000 0.00000 0.00000 2.13521 A15 1.94509 0.00000 0.00000 0.00000 0.00000 1.94509 A16 1.88130 -0.00000 0.00000 -0.00000 -0.00000 1.88130 A17 1.91200 -0.00000 0.00000 -0.00000 -0.00000 1.91200 A18 1.92729 -0.00000 0.00000 0.00000 0.00000 1.92729 A19 1.88587 -0.00000 0.00000 -0.00000 -0.00000 1.88587 A20 1.91229 0.00000 0.00000 -0.00000 -0.00000 1.91229 A21 1.81944 0.00000 0.00000 0.00000 0.00000 1.81944 A22 1.94149 -0.00000 0.00000 -0.00000 -0.00000 1.94149 A23 1.95818 -0.00000 0.00000 -0.00000 -0.00000 1.95817 A24 1.89870 0.00000 0.00000 0.00000 0.00000 1.89870 A25 1.93457 -0.00000 0.00000 -0.00000 -0.00000 1.93457 A26 1.90940 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0.00000 -0.00000 -0.00000 2.09113 A64 2.09261 -0.00000 0.00000 -0.00000 -0.00000 2.09261 A65 2.09413 0.00000 0.00000 0.00000 0.00000 2.09413 A66 2.09644 -0.00000 0.00000 -0.00000 -0.00000 2.09644 A67 2.09096 -0.00000 0.00000 -0.00000 -0.00000 2.09096 A68 2.09038 0.00000 0.00000 0.00000 0.00000 2.09038 A69 2.10185 0.00000 0.00000 -0.00000 -0.00000 2.10185 A70 2.10750 0.00000 0.00000 0.00000 0.00000 2.10750 A71 2.07545 0.00000 0.00000 0.00000 0.00000 2.07545 A72 2.10023 -0.00000 0.00000 -0.00000 -0.00000 2.10023 A73 3.14113 -0.00000 0.00000 0.00000 0.00000 3.14113 A74 3.14172 0.00000 0.00000 0.00000 0.00000 3.14172 D1 -0.01439 -0.00000 0.00000 -0.00000 -0.00000 -0.01439 D2 3.07045 -0.00000 0.00000 -0.00000 -0.00000 3.07045 D3 0.00516 0.00000 0.00000 0.00000 0.00000 0.00517 D4 3.13710 0.00000 0.00000 0.00000 0.00000 3.13710 D5 -2.98086 -0.00000 0.00000 0.00000 0.00000 -2.98086 D6 -0.93750 0.00000 0.00000 0.00000 0.00000 -0.93750 D7 1.20786 0.00000 0.00000 0.00000 0.00000 1.20786 D8 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0.00000 -3.12163 D63 -3.12128 0.00000 0.00000 0.00000 0.00000 -3.12128 D64 0.06181 0.00000 0.00000 0.00000 0.00000 0.06181 D65 0.06215 -0.00000 0.00000 -0.00000 -0.00000 0.06215 D66 -3.03794 -0.00000 0.00000 -0.00000 -0.00000 -3.03794 D67 -0.03000 0.00000 0.00000 0.00000 0.00000 -0.03000 D68 3.06808 0.00000 0.00000 0.00000 0.00000 3.06808 D69 3.05150 0.00000 0.00000 0.00000 0.00000 3.05150 D70 -0.02539 -0.00000 0.00000 -0.00000 -0.00000 -0.02539 D71 0.03531 -0.00000 0.00000 -0.00000 -0.00000 0.03531 D72 3.11515 0.00000 0.00000 0.00000 0.00000 3.11515 D73 -3.08291 -0.00000 0.00000 -0.00000 -0.00000 -3.08291 D74 -0.00307 -0.00000 0.00000 0.00000 0.00000 -0.00307 D75 0.00498 -0.00000 0.00000 -0.00000 -0.00000 0.00498 D76 3.13993 -0.00000 0.00000 -0.00000 -0.00000 3.13993 D77 -3.12604 -0.00000 0.00000 -0.00000 -0.00000 -3.12604 D78 0.00891 0.00000 0.00000 0.00000 0.00000 0.00891 D79 -3.09050 -0.00000 0.00000 -0.00000 -0.00000 -3.09051 D80 0.04843 -0.00000 0.00000 -0.00000 -0.00000 0.04843 D81 0.05806 -0.00000 0.00000 -0.00000 -0.00000 0.05806 D82 -3.08619 -0.00000 0.00000 -0.00000 -0.00000 -3.08619 D83 3.14061 -0.00000 0.00000 -0.00000 -0.00000 3.14061 D84 0.00433 -0.00000 0.00000 -0.00000 -0.00000 0.00433 D85 0.00166 0.00000 0.00000 -0.00000 -0.00000 0.00166 D86 -3.13462 0.00000 0.00000 -0.00000 -0.00000 -3.13462 D87 -3.14068 0.00000 0.00000 0.00000 0.00000 -3.14068 D88 0.00115 0.00000 0.00000 0.00000 0.00000 0.00115 D89 -0.00168 0.00000 0.00000 0.00000 0.00000 -0.00168 D90 3.14014 -0.00000 0.00000 0.00000 0.00000 3.14015 D91 -0.00067 -0.00000 0.00000 -0.00000 -0.00000 -0.00067 D92 -3.14030 0.00000 0.00000 -0.00000 -0.00000 -3.14030 D93 3.13570 -0.00000 0.00000 0.00000 0.00000 3.13570 D94 -0.00393 0.00000 0.00000 0.00000 0.00000 -0.00393 D95 -0.00032 -0.00000 0.00000 -0.00000 -0.00000 -0.00032 D96 -3.14058 -0.00000 0.00000 -0.00000 -0.00000 -3.14058 D97 3.13931 -0.00000 0.00000 0.00000 0.00000 3.13931 D98 -0.00094 -0.00000 0.00000 -0.00000 -0.00000 -0.00094 D99 0.00030 0.00000 0.00000 0.00000 0.00000 0.00030 D100 -3.14124 0.00000 0.00000 0.00000 0.00000 -3.14124 D101 3.14056 0.00000 0.00000 0.00000 0.00000 3.14056 D102 -0.00099 0.00000 0.00000 0.00000 0.00000 -0.00099 D103 0.00071 -0.00000 0.00000 -0.00000 -0.00000 0.00071 D104 -3.14112 -0.00000 0.00000 -0.00000 -0.00000 -3.14112 D105 -3.14093 -0.00000 0.00000 -0.00000 -0.00000 -3.14093 D106 0.00043 0.00000 0.00000 -0.00000 -0.00000 0.00043 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 NO Predicted change in Energy=-5.736360D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.182396 5.355487 7.776792 2 9 0 0.038832 7.365498 1.075613 3 9 0 2.833902 10.168705 4.824937 4 8 0 2.572593 5.935359 5.053808 5 1 0 1.622449 5.756038 5.051798 6 7 0 4.939689 6.172368 1.644101 7 7 0 4.794109 8.217121 2.632750 8 7 0 4.642336 7.222619 3.550568 9 7 0 1.776937 7.735733 8.788361 10 7 0 0.072895 9.101879 16.076990 11 6 0 4.972546 7.526760 1.516101 12 6 0 4.719950 6.020907 2.938768 13 6 0 4.284170 7.530511 4.913718 14 6 0 2.765726 7.335395 5.158737 15 6 0 1.975169 8.100095 4.050431 16 6 0 1.292994 7.382882 3.065884 17 6 0 0.697770 8.071910 2.017745 18 6 0 0.722575 9.466384 1.942445 19 6 0 1.426248 10.151189 2.909176 20 6 0 2.050269 9.487340 3.930010 21 6 0 2.376687 7.854255 6.485226 22 6 0 2.092166 7.134679 7.628820 23 6 0 1.809797 5.510745 9.419601 24 6 0 1.629129 6.850540 9.788582 25 6 0 1.295982 7.313406 11.138548 26 6 0 1.194776 6.420072 12.215341 27 6 0 0.880212 6.874232 13.484944 28 6 0 0.660181 8.243317 13.701187 29 6 0 0.760212 9.145856 12.630459 30 6 0 1.075257 8.680512 11.365722 31 6 0 0.337470 8.715243 15.006233 32 1 0 5.142189 8.025148 0.571597 33 1 0 4.614064 5.090446 3.477229 34 1 0 1.262217 6.300135 3.068463 35 1 0 0.157576 9.959101 1.152858 36 1 0 2.322633 8.932053 6.597199 37 1 0 1.728337 4.632217 10.045168 38 1 0 1.366952 5.358740 12.068345 39 1 0 0.804675 6.178580 14.313397 40 1 0 0.590060 10.203579 12.799997 41 1 0 1.155182 9.370086 10.532582 42 1 0 4.570761 8.562437 5.107901 43 1 0 4.824928 6.866439 5.592868 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.317158 0.000000 3 F 5.683746 5.452322 0.000000 4 O 2.811254 4.928618 4.247573 0.000000 5 H 2.810618 4.572554 4.581563 0.966919 0.000000 6 N 6.773467 5.075937 5.524742 4.157573 4.773867 7 N 6.439811 5.075686 3.529416 4.000387 4.687019 8 N 5.234352 5.228582 3.684274 2.863669 3.677535 9 N 2.617869 7.914832 4.769198 4.221528 4.231425 10 N 9.347659 15.101573 11.634860 11.738223 11.625430 11 C 7.189966 4.955963 4.743635 4.561546 5.182640 12 C 5.503493 5.214608 4.931434 3.015270 3.758931 13 C 4.164777 5.725484 3.011848 2.343849 3.201964 14 C 3.333844 4.910067 2.853720 1.417184 1.952662 15 C 4.632664 3.624718 2.369901 2.459626 2.573276 16 C 5.205191 2.352532 3.637235 2.772099 2.588246 17 C 6.538324 1.349381 4.103650 4.159025 3.927311 18 C 7.284926 2.373315 3.641389 5.056805 4.923872 19 C 6.874896 3.612056 2.377380 4.866905 4.893534 20 C 5.646892 4.086034 1.370852 3.761955 3.919701 21 C 2.819526 5.913405 2.884837 2.401978 2.650680 22 C 1.787612 6.871243 4.197290 2.880949 2.960123 23 C 1.691673 8.729179 6.622410 4.452225 4.378695 24 C 2.566824 8.871869 6.090933 4.913834 4.861594 25 C 3.990061 10.141292 7.097860 6.368110 6.291304 26 C 4.670059 11.239376 8.447310 7.308959 7.206954 27 C 6.048576 12.447520 9.469222 8.650415 8.539275 28 C 6.764256 12.671297 9.339164 9.152112 9.051213 29 C 6.320410 11.713434 8.140797 8.426011 8.346881 30 C 5.016170 10.425439 6.934653 7.044014 6.979799 31 C 8.182697 13.999042 10.583171 10.572337 10.464170 32 H 8.234214 5.170437 5.292819 5.573172 6.132669 33 H 4.946665 5.645916 5.547433 2.714237 3.445582 34 H 4.889525 2.569653 4.530036 2.406604 2.087924 35 H 8.316829 2.597469 4.548717 6.102476 5.917206 36 H 3.768677 6.177197 2.220724 3.380046 3.600777 37 H 2.423803 9.527758 7.689329 5.227296 5.119368 38 H 4.368339 11.253050 8.817860 7.140714 7.032429 39 H 6.730736 13.312934 10.491412 9.429988 9.307229 40 H 7.160456 12.075585 8.284782 9.063751 8.993389 41 H 4.976601 9.731335 6.002757 6.619922 6.581693 42 H 4.807472 6.183073 2.382613 3.301081 4.070819 43 H 3.746394 6.600103 3.931776 2.496098 3.432436 6 7 8 9 10 6 N 0.000000 7 N 2.275881 0.000000 8 N 2.196830 1.361786 0.000000 9 N 7.967908 6.872162 5.992351 0.000000 10 N 15.510513 14.276563 13.465610 7.608826 0.000000 11 C 1.360824 1.324893 2.083410 7.946153 15.443674 12 C 1.321888 2.218672 1.350716 6.769024 14.272365 13 C 3.600646 2.436040 1.442657 4.619652 12.034229 14 C 4.293182 3.357438 2.473983 3.783139 11.383323 15 C 4.277258 3.157521 2.851948 4.756052 12.217214 16 C 4.096974 3.625102 3.388022 5.753733 13.180761 17 C 4.662805 4.144793 4.316300 6.864318 14.110765 18 C 5.359441 4.314460 4.794275 7.139565 14.154162 19 C 5.456711 3.893522 4.396718 6.365707 13.278702 20 C 4.956124 3.290136 3.462911 5.171693 12.312908 21 C 5.730115 4.562585 3.760897 2.382892 9.943136 22 C 6.697111 5.782119 4.810742 1.343566 8.906116 23 C 8.407875 7.892524 6.737903 2.313031 7.761050 24 C 8.817726 7.942958 6.937627 1.343821 6.858168 25 C 10.233431 9.241332 8.293598 2.435788 5.392845 26 C 11.217702 10.392817 9.359916 3.716728 4.833533 27 C 12.537046 11.614304 10.628582 4.858414 3.511819 28 C 12.960568 11.815259 10.951458 5.063659 2.593545 29 C 12.124757 10.820770 10.060524 4.217096 3.514671 30 C 10.757998 9.503125 8.713560 2.833329 4.835114 31 C 14.359429 13.161036 12.328506 6.457046 1.168763 32 H 2.150364 2.099134 3.125408 8.883911 16.348526 33 H 2.153357 3.243711 2.133621 6.576850 13.980979 34 H 3.945749 4.042146 3.536751 5.919722 13.359867 35 H 6.119581 5.169334 5.774983 8.115824 14.948970 36 H 6.244840 4.726117 4.193465 2.555417 9.744567 37 H 9.124844 8.786037 7.575051 3.348692 7.687733 38 H 11.049493 10.437730 9.314220 4.071422 5.635150 39 H 13.327019 12.510346 11.474151 5.822031 3.491624 40 H 12.634237 11.180025 10.528960 4.857177 3.495695 41 H 10.176099 8.773737 8.094466 2.469818 5.655417 42 H 4.224506 2.509084 2.055608 4.694110 11.867717 43 H 4.010943 3.253858 2.081152 4.500788 11.725861 11 12 13 14 15 11 C 0.000000 12 C 2.086955 0.000000 13 C 3.466652 2.523735 0.000000 14 C 4.263270 3.236531 1.550411 0.000000 15 C 3.966840 3.618376 2.530055 1.561438 0.000000 16 C 3.995201 3.689873 3.519008 2.559537 1.396098 17 C 4.338496 4.607910 4.641340 3.832066 2.400908 18 C 4.691073 5.370566 5.026035 4.365789 2.807016 19 C 4.626501 5.282857 4.365072 3.844922 2.410552 20 C 4.267380 4.486192 3.128446 2.579247 1.394485 21 C 5.615865 4.629192 2.492577 1.476530 2.479895 22 C 6.768726 5.490203 3.511886 2.568128 3.708178 23 C 8.748292 7.122531 5.523129 4.732664 5.963226 24 C 8.948164 7.560517 5.592486 4.791910 5.882814 25 C 10.303113 8.979450 6.908322 6.157822 7.163908 26 C 11.400440 9.931817 8.005693 7.287067 8.372409 27 C 12.665946 11.255824 9.245731 8.549477 9.576622 28 C 12.945511 11.715396 9.532103 8.844834 9.740985 29 C 11.995590 10.925828 8.635723 7.945218 8.728494 30 C 10.655282 9.558809 7.297121 6.572190 7.393253 31 C 14.313633 13.118281 10.901325 10.235897 11.094596 32 H 1.081322 3.130298 4.453636 5.212023 4.705095 33 H 3.148040 1.080236 2.850657 3.359109 4.043552 34 H 4.204876 3.471414 3.748465 2.775167 2.170811 35 H 5.406678 6.286025 6.088587 5.452830 3.893004 36 H 5.900377 5.254143 2.940417 2.194270 2.701650 37 H 9.573309 7.834483 6.423719 5.679837 6.929933 38 H 11.360038 9.748345 8.025922 7.321640 8.495404 39 H 13.526253 12.030645 10.113781 9.433543 10.506700 40 H 12.397494 11.480182 9.109618 8.446825 9.104838 41 H 9.963285 9.032751 6.689262 5.967582 6.656090 42 H 3.759666 3.344663 1.088445 2.183201 2.840616 43 H 4.132535 2.787506 1.093003 2.156084 3.467297 16 17 18 19 20 16 C 0.000000 17 C 1.388398 0.000000 18 C 2.434846 1.396726 0.000000 19 C 2.775939 2.376706 1.377927 0.000000 20 C 2.397691 2.736687 2.390319 1.368283 0.000000 21 C 3.617800 4.777502 5.096264 4.355155 3.050024 22 C 4.639037 5.857210 6.296625 5.640729 4.383830 23 C 6.643922 7.910982 8.528598 8.004152 6.782826 24 C 6.752113 7.921179 8.320236 7.632933 6.438395 25 C 8.072963 9.171818 9.462157 8.705892 7.566899 26 C 9.200500 10.342463 10.725454 10.028933 8.876187 27 C 10.439632 11.531017 11.831034 11.085281 9.974674 28 C 10.688801 11.684760 11.822343 10.986097 9.947654 29 C 9.740278 10.667097 10.692885 9.795797 8.802197 30 C 8.403484 9.375370 9.462564 8.590649 7.542640 31 C 12.052392 13.009401 13.091030 12.230543 11.234435 32 H 4.631444 4.674013 4.846584 4.877760 4.793424 33 H 4.056349 5.133866 6.053766 6.007992 5.109866 34 H 1.083187 2.135835 3.403566 3.857835 3.394343 35 H 3.403785 2.145071 1.088780 2.175105 3.393733 36 H 3.991274 4.934717 4.951003 3.986391 2.737960 37 H 7.514391 8.793923 9.488669 9.026222 7.814794 38 H 9.227509 10.431858 10.946315 10.337381 9.151216 39 H 11.322338 12.441028 12.800658 12.092321 10.968779 40 H 10.158907 10.991478 10.883356 9.926243 9.017864 41 H 7.727842 8.625366 8.601562 7.668110 6.663999 42 H 4.037937 4.978930 5.064165 4.152888 2.931851 43 H 4.373433 5.591789 6.075739 5.435330 4.163286 21 22 23 24 25 21 C 0.000000 22 C 1.380778 0.000000 23 C 3.797888 2.433883 0.000000 24 C 3.532484 2.227040 1.401370 0.000000 25 C 4.807686 3.603338 2.543300 1.465484 0.000000 26 C 6.023952 4.727805 3.003546 2.502623 1.402772 27 C 7.224675 5.985887 4.387509 3.771542 2.423078 28 C 7.427506 6.336663 5.207739 4.264642 2.799302 29 C 6.484220 5.552957 4.962385 3.754965 2.422956 30 C 5.118169 4.169908 3.791352 2.478496 1.403319 31 C 8.803821 7.746184 6.606589 5.689410 4.224083 32 H 6.530560 7.739507 9.783365 9.933484 11.267668 33 H 4.657525 5.270158 6.584250 7.200065 8.639852 34 H 3.915559 4.709792 6.423390 6.752597 8.133520 35 H 6.147274 7.325168 9.531880 9.295394 10.392771 36 H 1.084947 2.085165 4.464784 3.872798 4.929288 37 H 4.845108 3.497631 1.081564 2.235315 2.927659 38 H 6.198256 4.836246 2.689807 2.737065 2.165705 39 H 8.158392 6.874251 5.040388 4.648140 3.407180 40 H 6.970487 6.198028 5.910798 4.625058 3.407615 41 H 4.491203 3.782436 4.069614 2.669509 2.148710 42 H 2.685611 3.812736 5.960411 5.787276 6.975168 43 H 2.786749 3.418339 5.056956 5.274220 6.588461 26 27 28 29 30 26 C 0.000000 27 C 1.384595 0.000000 28 C 2.412002 1.403413 0.000000 29 C 2.791248 2.429983 1.403937 0.000000 30 C 2.417793 2.791378 2.412017 1.383965 0.000000 31 C 3.713740 2.449125 1.424782 2.451212 3.714682 32 H 12.398996 13.647109 13.875234 12.879203 11.553465 33 H 9.477026 10.829492 11.406275 10.727541 9.361626 34 H 9.147913 10.439281 10.825582 9.989089 8.633982 35 H 11.661005 12.732594 12.675057 11.522147 10.333417 36 H 6.256646 7.331864 7.328352 6.235952 4.935385 37 H 2.861951 4.192613 5.248569 5.290929 4.308023 38 H 1.085209 2.130818 3.389172 3.876384 3.407776 39 H 2.147635 1.084423 2.158430 3.411595 3.875780 40 H 3.875878 3.411436 2.158631 1.084654 2.147626 41 H 3.396444 3.875737 3.399219 2.146479 1.084446 42 H 8.154919 9.308331 9.446641 8.452783 7.168877 43 H 7.565341 8.823021 9.218771 8.440696 7.118759 31 32 33 34 35 31 C 0.000000 32 H 15.228929 0.000000 33 H 12.819764 4.163422 0.000000 34 H 12.214674 4.925870 3.586826 0.000000 35 H 13.910268 5.378142 6.997627 4.275255 0.000000 36 H 8.642901 6.714183 5.453697 4.528074 5.948374 37 H 6.574023 10.626143 7.188548 7.188438 10.484091 38 H 4.577896 12.391019 9.188198 9.049590 11.906879 39 H 2.670761 14.527935 11.537678 11.254895 13.708058 40 H 2.673280 13.228802 11.368850 10.506733 11.657730 41 H 4.594674 10.813247 8.947468 8.071501 9.450999 42 H 10.766665 4.603614 3.836103 4.497086 6.088451 43 H 10.590883 5.162986 2.770296 4.402980 7.145798 36 37 38 39 40 36 H 0.000000 37 H 5.543488 0.000000 38 H 6.604190 2.179835 0.000000 39 H 8.332198 4.632728 2.455311 0.000000 40 H 6.564548 6.318610 4.960983 4.305469 0.000000 41 H 4.128202 4.797237 4.300502 4.960154 2.480977 42 H 2.721893 6.921171 8.305170 10.227772 8.815195 43 H 3.396604 5.865458 7.494168 9.627212 9.000740 41 42 43 41 H 0.000000 42 H 6.461086 0.000000 43 H 6.643497 1.782191 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): 0.3451951 0.0570175 0.0542885 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 2809.5249354540 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 : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ 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-32963.chk" B after Tr= 0.000002 -0.000002 0.000001 Rot= 1.000000 0.000000 -0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37044588. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 929. Iteration 1 A*A^-1 deviation from orthogonality is 1.78D-15 for 2143 394. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 929. Iteration 1 A^-1*A deviation from orthogonality is 3.44D-15 for 2835 2590. Error on total polarization charges = 0.00866 SCF Done: E(RM06L) = -1754.61364903 A.U. after 5 cycles NFock= 5 Conv=0.37D-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 -0.000000542 0.000000266 0.000000557 2 9 0.000001918 -0.000001281 -0.000000677 3 9 0.000001031 -0.000000746 -0.000000573 4 8 0.000000430 -0.000000568 0.000000562 5 1 0.000000336 -0.000000425 0.000000304 6 7 0.000001694 -0.000001772 0.000001345 7 7 0.000001182 -0.000001592 0.000000652 8 7 0.000001399 -0.000001262 0.000001131 9 7 -0.000000592 0.000000620 -0.000000246 10 7 -0.000002890 0.000002804 -0.000001130 11 6 0.000001999 -0.000001982 0.000000936 12 6 0.000000790 -0.000001416 0.000001188 13 6 0.000000691 -0.000000846 0.000000771 14 6 0.000000554 -0.000000572 0.000000299 15 6 0.000001007 -0.000000622 -0.000000272 16 6 0.000001307 -0.000000927 -0.000000197 17 6 0.000001776 -0.000001085 -0.000000628 18 6 0.000001998 -0.000001091 -0.000000968 19 6 0.000001730 -0.000001133 -0.000000943 20 6 0.000001369 -0.000000755 -0.000000467 21 6 0.000000203 -0.000000135 0.000000033 22 6 -0.000000335 0.000000225 -0.000000018 23 6 -0.000001233 0.000000691 0.000000469 24 6 -0.000001061 0.000000864 0.000000069 25 6 -0.000001483 0.000001302 -0.000000189 26 6 -0.000001995 0.000001611 0.000000032 27 6 -0.000002340 0.000001991 -0.000000261 28 6 -0.000002215 0.000002084 -0.000000681 29 6 -0.000001713 0.000001733 -0.000000901 30 6 -0.000001362 0.000001390 -0.000000649 31 6 -0.000002597 0.000002479 -0.000000924 32 1 0.000002229 -0.000002168 0.000000898 33 1 0.000000798 -0.000001315 0.000001522 34 1 0.000001123 -0.000000917 0.000000024 35 1 0.000002311 -0.000001261 -0.000001331 36 1 0.000000311 -0.000000142 -0.000000307 37 1 -0.000001516 0.000000853 0.000000716 38 1 -0.000002081 0.000001483 0.000000325 39 1 -0.000002731 0.000002208 -0.000000064 40 1 -0.000001618 0.000001850 -0.000001245 41 1 -0.000000966 0.000001143 -0.000000842 42 1 0.000000756 -0.000000824 0.000000553 43 1 0.000000327 -0.000000759 0.000001124 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002890 RMS 0.000001259 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000165 RMS 0.000000038 Search for a local minimum. Step number 25 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 25 DE= 2.27D-11 DEPred=-5.74D-12 R=-3.96D+00 Trust test=-3.96D+00 RLast= 2.18D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -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 --- 0.00199 0.00429 0.00632 0.00949 0.01137 Eigenvalues --- 0.01265 0.01524 0.01569 0.01649 0.01800 Eigenvalues --- 0.01809 0.01832 0.02004 0.02041 0.02047 Eigenvalues --- 0.02092 0.02119 0.02127 0.02130 0.02170 Eigenvalues --- 0.02173 0.02193 0.02206 0.02212 0.02233 Eigenvalues --- 0.02262 0.02295 0.02349 0.02450 0.02464 Eigenvalues --- 0.02487 0.03376 0.03846 0.04586 0.05202 Eigenvalues --- 0.05538 0.06519 0.06843 0.07081 0.07426 Eigenvalues --- 0.08462 0.08570 0.09223 0.12739 0.13722 Eigenvalues --- 0.15139 0.15759 0.15885 0.15975 0.15996 Eigenvalues --- 0.16004 0.16006 0.16014 0.16037 0.16237 Eigenvalues --- 0.16333 0.17676 0.20350 0.21245 0.22075 Eigenvalues --- 0.22921 0.23110 0.23371 0.23635 0.23826 Eigenvalues --- 0.24003 0.24328 0.24705 0.24868 0.24980 Eigenvalues --- 0.25001 0.25291 0.25410 0.25993 0.26083 Eigenvalues --- 0.26573 0.30983 0.32226 0.33457 0.34140 Eigenvalues --- 0.34253 0.34635 0.34851 0.35030 0.35094 Eigenvalues --- 0.35145 0.35189 0.35286 0.35465 0.35661 Eigenvalues --- 0.35819 0.36193 0.36649 0.37831 0.39796 Eigenvalues --- 0.40399 0.41387 0.41650 0.42015 0.42310 Eigenvalues --- 0.43345 0.44035 0.44660 0.44845 0.45341 Eigenvalues --- 0.45858 0.46415 0.46711 0.46761 0.48879 Eigenvalues --- 0.49227 0.51045 0.51136 0.51411 0.52383 Eigenvalues --- 0.53290 0.54666 0.54894 0.55046 0.56225 Eigenvalues --- 0.58975 0.65582 1.22467 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 25 24 23 22 21 20 19 18 17 16 RFO step: Lambda=-2.00036691D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.98621817D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000237 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.37810 0.00000 0.00000 0.00000 0.00000 3.37810 R2 3.19680 0.00000 0.00000 0.00000 0.00000 3.19680 R3 2.54996 0.00000 0.00000 -0.00000 -0.00000 2.54996 R4 2.59053 -0.00000 0.00000 -0.00000 -0.00000 2.59053 R5 1.82721 0.00000 0.00000 0.00000 0.00000 1.82721 R6 2.67809 0.00000 0.00000 0.00000 0.00000 2.67809 R7 2.57158 -0.00000 0.00000 -0.00000 -0.00000 2.57158 R8 2.49801 0.00000 0.00000 -0.00000 -0.00000 2.49801 R9 2.57340 0.00000 0.00000 0.00000 0.00000 2.57340 R10 2.50369 0.00000 0.00000 0.00000 0.00000 2.50369 R11 2.55248 0.00000 0.00000 0.00000 0.00000 2.55248 R12 2.72623 -0.00000 0.00000 -0.00000 -0.00000 2.72623 R13 2.53897 0.00000 0.00000 -0.00000 -0.00000 2.53897 R14 2.53945 0.00000 0.00000 0.00000 0.00000 2.53945 R15 2.20864 -0.00000 0.00000 -0.00000 -0.00000 2.20864 R16 2.04340 -0.00000 0.00000 0.00000 0.00000 2.04340 R17 2.04135 0.00000 0.00000 0.00000 0.00000 2.04135 R18 2.92985 -0.00000 0.00000 -0.00000 -0.00000 2.92985 R19 2.05686 0.00000 0.00000 0.00000 0.00000 2.05686 R20 2.06548 0.00000 0.00000 0.00000 0.00000 2.06548 R21 2.95069 0.00000 0.00000 0.00000 0.00000 2.95069 R22 2.79024 -0.00000 0.00000 -0.00000 -0.00000 2.79024 R23 2.63824 -0.00000 0.00000 -0.00000 -0.00000 2.63824 R24 2.63520 -0.00000 0.00000 -0.00000 -0.00000 2.63519 R25 2.62369 0.00000 0.00000 0.00000 0.00000 2.62369 R26 2.04693 0.00000 0.00000 0.00000 0.00000 2.04693 R27 2.63943 -0.00000 0.00000 -0.00000 -0.00000 2.63943 R28 2.60390 -0.00000 0.00000 -0.00000 -0.00000 2.60390 R29 2.05750 0.00000 0.00000 0.00000 0.00000 2.05750 R30 2.58568 -0.00000 0.00000 -0.00000 -0.00000 2.58568 R31 2.60929 -0.00000 0.00000 -0.00000 -0.00000 2.60929 R32 2.05025 -0.00000 0.00000 -0.00000 -0.00000 2.05025 R33 2.64820 0.00000 0.00000 0.00000 0.00000 2.64821 R34 2.04386 0.00000 0.00000 0.00000 0.00000 2.04386 R35 2.76936 0.00000 0.00000 0.00000 0.00000 2.76936 R36 2.65086 0.00000 0.00000 0.00000 0.00000 2.65086 R37 2.65189 0.00000 0.00000 0.00000 0.00000 2.65189 R38 2.61651 0.00000 0.00000 -0.00000 -0.00000 2.61651 R39 2.05075 0.00000 0.00000 0.00000 0.00000 2.05075 R40 2.65207 0.00000 0.00000 -0.00000 -0.00000 2.65207 R41 2.04926 0.00000 0.00000 0.00000 0.00000 2.04926 R42 2.65306 -0.00000 0.00000 -0.00000 -0.00000 2.65306 R43 2.69245 -0.00000 0.00000 0.00000 0.00000 2.69245 R44 2.61532 0.00000 0.00000 0.00000 0.00000 2.61532 R45 2.04970 0.00000 0.00000 0.00000 0.00000 2.04970 R46 2.04931 0.00000 0.00000 0.00000 0.00000 2.04931 A1 1.54872 0.00000 0.00000 0.00000 0.00000 1.54872 A2 1.89366 -0.00000 0.00000 -0.00000 -0.00000 1.89366 A3 1.78255 0.00000 0.00000 0.00000 0.00000 1.78255 A4 1.77473 0.00000 0.00000 0.00000 0.00000 1.77473 A5 1.91564 -0.00000 0.00000 -0.00000 -0.00000 1.91564 A6 2.10441 0.00000 0.00000 0.00000 0.00000 2.10441 A7 2.25509 -0.00000 0.00000 -0.00000 -0.00000 2.25509 A8 1.95356 0.00000 0.00000 0.00000 0.00000 1.95356 A9 2.02203 -0.00000 0.00000 -0.00000 -0.00000 2.02203 A10 2.14680 0.00000 0.00000 0.00000 0.00000 2.14680 A11 2.11431 0.00000 0.00000 0.00000 0.00000 2.11431 A12 1.92968 0.00000 0.00000 0.00000 0.00000 1.92968 A13 2.21829 -0.00000 0.00000 -0.00000 -0.00000 2.21829 A14 2.13521 -0.00000 0.00000 -0.00000 -0.00000 2.13521 A15 1.94509 -0.00000 0.00000 -0.00000 -0.00000 1.94509 A16 1.88130 0.00000 0.00000 0.00000 0.00000 1.88130 A17 1.91200 0.00000 0.00000 0.00000 0.00000 1.91200 A18 1.92729 0.00000 0.00000 0.00000 0.00000 1.92729 A19 1.88587 0.00000 0.00000 0.00000 0.00000 1.88587 A20 1.91229 -0.00000 0.00000 0.00000 0.00000 1.91229 A21 1.81944 0.00000 0.00000 -0.00000 -0.00000 1.81944 A22 1.94149 0.00000 0.00000 0.00000 0.00000 1.94149 A23 1.95817 0.00000 0.00000 0.00000 0.00000 1.95817 A24 1.89870 -0.00000 0.00000 -0.00000 -0.00000 1.89870 A25 1.93457 -0.00000 0.00000 0.00000 0.00000 1.93457 A26 1.90940 0.00000 0.00000 0.00000 0.00000 1.90940 A27 2.09020 0.00000 0.00000 -0.00000 -0.00000 2.09020 A28 2.11908 -0.00000 0.00000 -0.00000 -0.00000 2.11908 A29 2.06744 0.00000 0.00000 0.00000 0.00000 2.06744 A30 2.07935 -0.00000 0.00000 0.00000 0.00000 2.07935 A31 2.12436 0.00000 0.00000 0.00000 0.00000 2.12436 A32 2.07795 -0.00000 0.00000 -0.00000 -0.00000 2.07795 A33 2.06762 0.00000 0.00000 0.00000 0.00000 2.06762 A34 2.08713 -0.00000 0.00000 -0.00000 -0.00000 2.08713 A35 2.12770 -0.00000 0.00000 -0.00000 -0.00000 2.12770 A36 2.05717 -0.00000 0.00000 -0.00000 -0.00000 2.05717 A37 2.07338 0.00000 0.00000 0.00000 0.00000 2.07338 A38 2.15183 0.00000 0.00000 0.00000 0.00000 2.15183 A39 2.11205 0.00000 0.00000 0.00000 0.00000 2.11205 A40 2.05881 0.00000 0.00000 0.00000 0.00000 2.05881 A41 2.10204 0.00000 0.00000 0.00000 0.00000 2.10204 A42 2.12060 -0.00000 0.00000 -0.00000 -0.00000 2.12060 A43 2.23347 -0.00000 0.00000 -0.00000 -0.00000 2.23347 A44 2.04310 0.00000 0.00000 0.00000 0.00000 2.04310 A45 2.00640 -0.00000 0.00000 -0.00000 -0.00000 2.00640 A46 1.96671 -0.00000 0.00000 -0.00000 -0.00000 1.96671 A47 2.18565 0.00000 0.00000 0.00000 0.00000 2.18565 A48 2.12939 -0.00000 0.00000 0.00000 0.00000 2.12939 A49 1.95178 -0.00000 0.00000 -0.00000 -0.00000 1.95178 A50 2.09870 0.00000 0.00000 0.00000 0.00000 2.09870 A51 2.23266 0.00000 0.00000 0.00000 0.00000 2.23266 A52 2.00381 -0.00000 0.00000 -0.00000 -0.00000 2.00381 A53 2.09739 0.00000 0.00000 0.00000 0.00000 2.09739 A54 2.18196 0.00000 0.00000 0.00000 0.00000 2.18196 A55 2.12042 0.00000 0.00000 0.00000 0.00000 2.12042 A56 2.08584 0.00000 0.00000 0.00000 0.00000 2.08584 A57 2.07692 -0.00000 0.00000 -0.00000 -0.00000 2.07692 A58 2.10757 0.00000 0.00000 0.00000 0.00000 2.10757 A59 2.10296 -0.00000 0.00000 -0.00000 -0.00000 2.10296 A60 2.07264 0.00000 0.00000 0.00000 0.00000 2.07264 A61 2.09081 0.00000 0.00000 0.00000 0.00000 2.09081 A62 2.10124 0.00000 0.00000 0.00000 0.00000 2.10124 A63 2.09113 -0.00000 0.00000 -0.00000 -0.00000 2.09113 A64 2.09261 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0.00353 D9 3.13495 0.00000 0.00000 0.00000 0.00000 3.13495 D10 -0.01220 -0.00000 0.00000 -0.00000 -0.00000 -0.01220 D11 3.13325 0.00000 0.00000 0.00000 0.00000 3.13326 D12 -0.01356 -0.00000 0.00000 -0.00000 -0.00000 -0.01356 D13 -3.03122 -0.00000 0.00000 -0.00000 -0.00000 -3.03123 D14 0.00622 0.00000 0.00000 0.00000 0.00000 0.00622 D15 -3.12541 0.00000 0.00000 0.00000 0.00000 -3.12541 D16 0.01714 0.00000 0.00000 0.00000 0.00000 0.01714 D17 -3.12809 0.00000 0.00000 0.00000 0.00000 -3.12809 D18 3.02095 0.00000 0.00000 0.00000 0.00000 3.02096 D19 -0.12428 -0.00000 0.00000 -0.00000 -0.00000 -0.12428 D20 1.72313 -0.00000 0.00000 -0.00000 -0.00000 1.72313 D21 -0.39432 -0.00000 0.00000 -0.00000 -0.00000 -0.39432 D22 -2.47397 -0.00000 0.00000 -0.00000 -0.00000 -2.47397 D23 -1.26776 0.00000 0.00000 0.00000 0.00000 -1.26776 D24 2.89797 0.00000 0.00000 0.00000 0.00000 2.89797 D25 0.81832 0.00000 0.00000 0.00000 0.00000 0.81832 D26 0.01982 -0.00000 0.00000 -0.00000 -0.00000 0.01982 D27 -3.06711 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-0.00000 -3.12128 D64 0.06181 -0.00000 0.00000 -0.00000 -0.00000 0.06181 D65 0.06215 0.00000 0.00000 0.00000 0.00000 0.06215 D66 -3.03794 0.00000 0.00000 0.00000 0.00000 -3.03794 D67 -0.03000 -0.00000 0.00000 -0.00000 -0.00000 -0.03000 D68 3.06808 -0.00000 0.00000 -0.00000 -0.00000 3.06808 D69 3.05150 -0.00000 0.00000 -0.00000 -0.00000 3.05150 D70 -0.02539 0.00000 0.00000 -0.00000 -0.00000 -0.02539 D71 0.03531 0.00000 0.00000 0.00000 0.00000 0.03531 D72 3.11515 0.00000 0.00000 0.00000 0.00000 3.11515 D73 -3.08291 0.00000 0.00000 0.00000 0.00000 -3.08291 D74 -0.00307 0.00000 0.00000 0.00000 0.00000 -0.00307 D75 0.00498 0.00000 0.00000 0.00000 0.00000 0.00498 D76 3.13993 0.00000 0.00000 0.00000 0.00000 3.13993 D77 -3.12604 0.00000 0.00000 0.00000 0.00000 -3.12604 D78 0.00891 -0.00000 0.00000 -0.00000 -0.00000 0.00891 D79 -3.09051 -0.00000 0.00000 -0.00000 -0.00000 -3.09051 D80 0.04843 -0.00000 0.00000 -0.00000 -0.00000 0.04843 D81 0.05806 0.00000 0.00000 0.00000 0.00000 0.05806 D82 -3.08619 0.00000 0.00000 0.00000 0.00000 -3.08619 D83 3.14061 0.00000 0.00000 0.00000 0.00000 3.14061 D84 0.00433 0.00000 0.00000 0.00000 0.00000 0.00433 D85 0.00166 -0.00000 0.00000 -0.00000 -0.00000 0.00166 D86 -3.13462 -0.00000 0.00000 -0.00000 -0.00000 -3.13462 D87 -3.14068 -0.00000 0.00000 -0.00000 -0.00000 -3.14068 D88 0.00115 -0.00000 0.00000 -0.00000 -0.00000 0.00115 D89 -0.00168 0.00000 0.00000 0.00000 0.00000 -0.00168 D90 3.14015 0.00000 0.00000 0.00000 0.00000 3.14015 D91 -0.00067 0.00000 0.00000 0.00000 0.00000 -0.00067 D92 -3.14030 0.00000 0.00000 0.00000 0.00000 -3.14030 D93 3.13570 0.00000 0.00000 0.00000 0.00000 3.13570 D94 -0.00393 0.00000 0.00000 0.00000 0.00000 -0.00393 D95 -0.00032 -0.00000 0.00000 -0.00000 -0.00000 -0.00032 D96 -3.14058 -0.00000 0.00000 0.00000 0.00000 -3.14058 D97 3.13931 0.00000 0.00000 0.00000 0.00000 3.13931 D98 -0.00094 0.00000 0.00000 0.00000 0.00000 -0.00094 D99 0.00030 -0.00000 0.00000 -0.00000 -0.00000 0.00030 D100 -3.14124 0.00000 0.00000 0.00000 0.00000 -3.14124 D101 3.14056 0.00000 0.00000 -0.00000 -0.00000 3.14056 D102 -0.00099 0.00000 0.00000 -0.00000 -0.00000 -0.00099 D103 0.00071 0.00000 0.00000 -0.00000 -0.00000 0.00071 D104 -3.14112 0.00000 0.00000 0.00000 0.00000 -3.14112 D105 -3.14093 -0.00000 0.00000 -0.00000 -0.00000 -3.14093 D106 0.00043 -0.00000 0.00000 -0.00000 -0.00000 0.00043 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000015 0.000006 NO RMS Displacement 0.000002 0.000004 YES Predicted change in Energy=-2.195916D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.182399 5.355488 7.776792 2 9 0 0.038833 7.365499 1.075612 3 9 0 2.833901 10.168707 4.824937 4 8 0 2.572594 5.935361 5.053807 5 1 0 1.622450 5.756039 5.051797 6 7 0 4.939690 6.172363 1.644104 7 7 0 4.794104 8.217119 2.632746 8 7 0 4.642335 7.222618 3.550568 9 7 0 1.776938 7.735733 8.788361 10 7 0 0.072893 9.101877 16.076990 11 6 0 4.972545 7.526754 1.516100 12 6 0 4.719949 6.020905 2.938771 13 6 0 4.284169 7.530514 4.913718 14 6 0 2.765726 7.335397 5.158737 15 6 0 1.975168 8.100097 4.050431 16 6 0 1.292995 7.382883 3.065884 17 6 0 0.697770 8.071911 2.017744 18 6 0 0.722575 9.466386 1.942445 19 6 0 1.426248 10.151190 2.909176 20 6 0 2.050269 9.487341 3.930010 21 6 0 2.376687 7.854256 6.485226 22 6 0 2.092167 7.134679 7.628820 23 6 0 1.809799 5.510746 9.419601 24 6 0 1.629130 6.850540 9.788582 25 6 0 1.295982 7.313406 11.138549 26 6 0 1.194776 6.420071 12.215341 27 6 0 0.880212 6.874231 13.484944 28 6 0 0.660181 8.243316 13.701187 29 6 0 0.760211 9.145855 12.630460 30 6 0 1.075257 8.680511 11.365722 31 6 0 0.337469 8.715241 15.006234 32 1 0 5.142188 8.025140 0.571595 33 1 0 4.614064 5.090446 3.477234 34 1 0 1.262218 6.300137 3.068462 35 1 0 0.157576 9.959103 1.152857 36 1 0 2.322632 8.932054 6.597200 37 1 0 1.728339 4.632217 10.045168 38 1 0 1.366953 5.358739 12.068345 39 1 0 0.804675 6.178579 14.313397 40 1 0 0.590059 10.203579 12.799998 41 1 0 1.155182 9.370086 10.532583 42 1 0 4.570759 8.562440 5.107898 43 1 0 4.824928 6.866443 5.592869 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.317160 0.000000 3 F 5.683746 5.452322 0.000000 4 O 2.811254 4.928618 4.247573 0.000000 5 H 2.810619 4.572555 4.581563 0.966920 0.000000 6 N 6.773463 5.075939 5.524745 4.157570 4.773864 7 N 6.439808 5.075680 3.529418 4.000383 4.687015 8 N 5.234350 5.228580 3.684276 2.863667 3.677533 9 N 2.617869 7.914833 4.769199 4.221528 4.231426 10 N 9.347660 15.101574 11.634861 11.738224 11.625431 11 C 7.189963 4.955961 4.743639 4.561542 5.182637 12 C 5.503488 5.214609 4.931436 3.015267 3.758928 13 C 4.164776 5.725484 3.011847 2.343849 3.201964 14 C 3.333844 4.910068 2.853720 1.417184 1.952662 15 C 4.632665 3.624718 2.369901 2.459626 2.573277 16 C 5.205192 2.352532 3.637234 2.772099 2.588246 17 C 6.538326 1.349381 4.103650 4.159025 3.927312 18 C 7.284927 2.373315 3.641389 5.056805 4.923873 19 C 6.874896 3.612056 2.377380 4.866905 4.893534 20 C 5.646892 4.086034 1.370851 3.761955 3.919701 21 C 2.819526 5.913406 2.884837 2.401978 2.650680 22 C 1.787612 6.871244 4.197291 2.880949 2.960123 23 C 1.691673 8.729180 6.622410 4.452225 4.378696 24 C 2.566824 8.871870 6.090933 4.913834 4.861595 25 C 3.990061 10.141294 7.097861 6.368110 6.291305 26 C 4.670059 11.239377 8.447311 7.308959 7.206955 27 C 6.048576 12.447521 9.469223 8.650416 8.539276 28 C 6.764256 12.671298 9.339165 9.152112 9.051213 29 C 6.320411 11.713435 8.140798 8.426011 8.346881 30 C 5.016170 10.425440 6.934653 7.044014 6.979800 31 C 8.182698 13.999043 10.583172 10.572337 10.464170 32 H 8.234212 5.170434 5.292824 5.573169 6.132665 33 H 4.946659 5.645919 5.547434 2.714234 3.445579 34 H 4.889526 2.569653 4.530036 2.406604 2.087925 35 H 8.316831 2.597469 4.548717 6.102476 5.917207 36 H 3.768677 6.177197 2.220725 3.380046 3.600777 37 H 2.423803 9.527759 7.689330 5.227297 5.119369 38 H 4.368340 11.253051 8.817861 7.140714 7.032429 39 H 6.730736 13.312935 10.491413 9.429989 9.307229 40 H 7.160456 12.075586 8.284783 9.063752 8.993389 41 H 4.976601 9.731336 6.002758 6.619922 6.581693 42 H 4.807473 6.183070 2.382611 3.301081 4.070818 43 H 3.746393 6.600104 3.931774 2.496099 3.432437 6 7 8 9 10 6 N 0.000000 7 N 2.275881 0.000000 8 N 2.196830 1.361786 0.000000 9 N 7.967907 6.872162 5.992350 0.000000 10 N 15.510512 14.276566 13.465610 7.608826 0.000000 11 C 1.360824 1.324893 2.083410 7.946153 15.443676 12 C 1.321888 2.218672 1.350716 6.769022 14.272363 13 C 3.600647 2.436040 1.442657 4.619652 12.034230 14 C 4.293182 3.357436 2.473982 3.783139 11.383324 15 C 4.277261 3.157519 2.851949 4.756052 12.217215 16 C 4.096975 3.625096 3.388021 5.753733 13.180762 17 C 4.662807 4.144787 4.316299 6.864319 14.110766 18 C 5.359445 4.314456 4.794275 7.139566 14.154163 19 C 5.456716 3.893520 4.396719 6.365707 13.278703 20 C 4.956128 3.290136 3.462912 5.171693 12.312909 21 C 5.730115 4.562585 3.760897 2.382892 9.943136 22 C 6.697109 5.782118 4.810741 1.343566 8.906117 23 C 8.407872 7.892524 6.737901 2.313031 7.761050 24 C 8.817724 7.942958 6.937626 1.343822 6.858168 25 C 10.233429 9.241333 8.293598 2.435788 5.392845 26 C 11.217700 10.392817 9.359916 3.716728 4.833533 27 C 12.537044 11.614305 10.628582 4.858415 3.511819 28 C 12.960567 11.815261 10.951458 5.063660 2.593545 29 C 12.124756 10.820772 10.060525 4.217096 3.514671 30 C 10.757998 9.503127 8.713560 2.833329 4.835114 31 C 14.359428 13.161038 12.328506 6.457047 1.168763 32 H 2.150364 2.099134 3.125408 8.883913 16.348529 33 H 2.153357 3.243711 2.133621 6.576846 13.980975 34 H 3.945748 4.042139 3.536749 5.919723 13.359867 35 H 6.119586 5.169330 5.774983 8.115825 14.948972 36 H 6.244841 4.726118 4.193466 2.555416 9.744568 37 H 9.124840 8.786036 7.575049 3.348692 7.687733 38 H 11.049490 10.437730 9.314220 4.071423 5.635150 39 H 13.327017 12.510347 11.474151 5.822031 3.491624 40 H 12.634238 11.180028 10.528961 4.857178 3.495695 41 H 10.176099 8.773739 8.094466 2.469818 5.655417 42 H 4.224506 2.509085 2.055608 4.694112 11.867720 43 H 4.010943 3.253859 2.081152 4.500786 11.725860 11 12 13 14 15 11 C 0.000000 12 C 2.086955 0.000000 13 C 3.466653 2.523735 0.000000 14 C 4.263270 3.236530 1.550411 0.000000 15 C 3.966840 3.618377 2.530054 1.561438 0.000000 16 C 3.995200 3.689873 3.519007 2.559537 1.396098 17 C 4.338495 4.607911 4.641339 3.832066 2.400908 18 C 4.691075 5.370568 5.026034 4.365789 2.807016 19 C 4.626505 5.282859 4.365071 3.844921 2.410552 20 C 4.267384 4.486194 3.128445 2.579247 1.394485 21 C 5.615866 4.629190 2.492577 1.476530 2.479895 22 C 6.768726 5.490200 3.511886 2.568128 3.708178 23 C 8.748290 7.122527 5.523129 4.732664 5.963226 24 C 8.948164 7.560514 5.592486 4.791910 5.882814 25 C 10.303114 8.979447 6.908322 6.157823 7.163909 26 C 11.400440 9.931814 8.005693 7.287068 8.372410 27 C 12.665946 11.255821 9.245731 8.549477 9.576623 28 C 12.945513 11.715393 9.532104 8.844834 9.740985 29 C 11.995592 10.925826 8.635723 7.945218 8.728495 30 C 10.655283 9.558807 7.297121 6.572190 7.393254 31 C 14.313635 13.118279 10.901326 10.235897 11.094596 32 H 1.081322 3.130298 4.453637 5.212023 4.705096 33 H 3.148040 1.080236 2.850657 3.359109 4.043554 34 H 4.204872 3.471412 3.748465 2.775167 2.170811 35 H 5.406680 6.286027 6.088587 5.452830 3.893004 36 H 5.900379 5.254143 2.940417 2.194270 2.701650 37 H 9.573307 7.834479 6.423719 5.679838 6.929934 38 H 11.360037 9.748342 8.025923 7.321640 8.495405 39 H 13.526253 12.030642 10.113781 9.433544 10.506700 40 H 12.397497 11.480181 9.109618 8.446826 9.104838 41 H 9.963287 9.032749 6.689262 5.967582 6.656090 42 H 3.759666 3.344663 1.088445 2.183201 2.840614 43 H 4.132535 2.787507 1.093003 2.156084 3.467296 16 17 18 19 20 16 C 0.000000 17 C 1.388398 0.000000 18 C 2.434846 1.396726 0.000000 19 C 2.775939 2.376706 1.377927 0.000000 20 C 2.397691 2.736687 2.390319 1.368283 0.000000 21 C 3.617801 4.777502 5.096264 4.355155 3.050024 22 C 4.639038 5.857211 6.296626 5.640729 4.383830 23 C 6.643922 7.910984 8.528599 8.004153 6.782827 24 C 6.752114 7.921180 8.320238 7.632934 6.438396 25 C 8.072964 9.171819 9.462158 8.705892 7.566900 26 C 9.200501 10.342464 10.725455 10.028934 8.876188 27 C 10.439632 11.531019 11.831035 11.085282 9.974674 28 C 10.688801 11.684761 11.822344 10.986098 9.947655 29 C 9.740279 10.667098 10.692886 9.795798 8.802197 30 C 8.403485 9.375371 9.462565 8.590650 7.542641 31 C 12.052392 13.009403 13.091031 12.230543 11.234436 32 H 4.631442 4.674011 4.846586 4.877764 4.793428 33 H 4.056351 5.133869 6.053769 6.007994 5.109868 34 H 1.083187 2.135835 3.403566 3.857835 3.394343 35 H 3.403785 2.145071 1.088780 2.175105 3.393733 36 H 3.991275 4.934717 4.951003 3.986391 2.737960 37 H 7.514392 8.793924 9.488670 9.026223 7.814795 38 H 9.227510 10.431859 10.946316 10.337382 9.151216 39 H 11.322339 12.441030 12.800659 12.092322 10.968780 40 H 10.158908 10.991479 10.883357 9.926244 9.017865 41 H 7.727843 8.625367 8.601563 7.668111 6.663999 42 H 4.037935 4.978927 5.064161 4.152885 2.931848 43 H 4.373433 5.591789 6.075738 5.435328 4.163285 21 22 23 24 25 21 C 0.000000 22 C 1.380778 0.000000 23 C 3.797888 2.433883 0.000000 24 C 3.532484 2.227040 1.401370 0.000000 25 C 4.807687 3.603338 2.543300 1.465484 0.000000 26 C 6.023953 4.727805 3.003546 2.502624 1.402772 27 C 7.224675 5.985888 4.387509 3.771542 2.423078 28 C 7.427507 6.336663 5.207739 4.264642 2.799302 29 C 6.484221 5.552957 4.962385 3.754965 2.422956 30 C 5.118169 4.169909 3.791352 2.478496 1.403319 31 C 8.803822 7.746184 6.606589 5.689410 4.224083 32 H 6.530561 7.739507 9.783364 9.933484 11.267669 33 H 4.657523 5.270154 6.584245 7.200061 8.639847 34 H 3.915559 4.709793 6.423391 6.752598 8.133521 35 H 6.147275 7.325169 9.531881 9.295395 10.392772 36 H 1.084947 2.085165 4.464784 3.872798 4.929288 37 H 4.845108 3.497631 1.081565 2.235316 2.927659 38 H 6.198256 4.836246 2.689807 2.737065 2.165705 39 H 8.158393 6.874251 5.040388 4.648140 3.407180 40 H 6.970488 6.198028 5.910798 4.625058 3.407615 41 H 4.491204 3.782436 4.069614 2.669509 2.148710 42 H 2.685612 3.812738 5.960413 5.787278 6.975170 43 H 2.786747 3.418338 5.056955 5.274219 6.588459 26 27 28 29 30 26 C 0.000000 27 C 1.384595 0.000000 28 C 2.412002 1.403413 0.000000 29 C 2.791248 2.429983 1.403937 0.000000 30 C 2.417793 2.791378 2.412017 1.383965 0.000000 31 C 3.713740 2.449125 1.424782 2.451212 3.714682 32 H 12.398996 13.647110 13.875236 12.879206 11.553468 33 H 9.477022 10.829487 11.406270 10.727538 9.361622 34 H 9.147914 10.439282 10.825583 9.989090 8.633983 35 H 11.661006 12.732595 12.675059 11.522148 10.333418 36 H 6.256646 7.331864 7.328352 6.235952 4.935385 37 H 2.861951 4.192613 5.248569 5.290929 4.308023 38 H 1.085209 2.130818 3.389172 3.876384 3.407776 39 H 2.147635 1.084423 2.158430 3.411595 3.875780 40 H 3.875878 3.411436 2.158631 1.084654 2.147626 41 H 3.396444 3.875737 3.399219 2.146479 1.084446 42 H 8.154922 9.308334 9.446644 8.452786 7.168880 43 H 7.565341 8.823020 9.218770 8.440694 7.118757 31 32 33 34 35 31 C 0.000000 32 H 15.228932 0.000000 33 H 12.819760 4.163422 0.000000 34 H 12.214675 4.925865 3.586826 0.000000 35 H 13.910269 5.378144 6.997631 4.275255 0.000000 36 H 8.642901 6.714186 5.453696 4.528074 5.948374 37 H 6.574023 10.626141 7.188542 7.188439 10.484092 38 H 4.577897 12.391019 9.188193 9.049591 11.906880 39 H 2.670761 14.527936 11.537673 11.254896 13.708060 40 H 2.673280 13.228806 11.368846 10.506734 11.657731 41 H 4.594674 10.813250 8.947465 8.071502 9.451000 42 H 10.766668 4.603615 3.836103 4.497084 6.088448 43 H 10.590882 5.162986 2.770296 4.402981 7.145797 36 37 38 39 40 36 H 0.000000 37 H 5.543489 0.000000 38 H 6.604190 2.179835 0.000000 39 H 8.332198 4.632728 2.455311 0.000000 40 H 6.564548 6.318611 4.960983 4.305469 0.000000 41 H 4.128202 4.797237 4.300502 4.960155 2.480977 42 H 2.721894 6.921173 8.305173 10.227776 8.815198 43 H 3.396603 5.865458 7.494168 9.627211 9.000739 41 42 43 41 H 0.000000 42 H 6.461088 0.000000 43 H 6.643495 1.782191 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): 0.3451951 0.0570175 0.0542885 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 2809.5249720791 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 : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ 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-32963.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 1.000000 -0.000000 0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37044588. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 374. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2337 1556. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 590. Iteration 1 A^-1*A deviation from orthogonality is 2.14D-15 for 1684 174. Error on total polarization charges = 0.00866 SCF Done: E(RM06L) = -1754.61364903 A.U. after 4 cycles NFock= 4 Conv=0.37D-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 -0.000000661 0.000000228 0.000000594 2 9 0.000001942 -0.000001294 -0.000000692 3 9 0.000001085 -0.000000655 -0.000000464 4 8 0.000000339 -0.000000545 0.000000623 5 1 0.000000382 -0.000000434 0.000000312 6 7 0.000001478 -0.000001900 0.000001311 7 7 0.000001733 -0.000001553 0.000000777 8 7 0.000000955 -0.000001275 0.000000814 9 7 -0.000000628 0.000000547 -0.000000150 10 7 -0.000002893 0.000002806 -0.000001126 11 6 0.000001761 -0.000001820 0.000001013 12 6 0.000001308 -0.000001483 0.000001398 13 6 0.000000670 -0.000000845 0.000000711 14 6 0.000000514 -0.000000550 0.000000288 15 6 0.000001044 -0.000000762 -0.000000231 16 6 0.000001282 -0.000000918 -0.000000206 17 6 0.000001742 -0.000001109 -0.000000586 18 6 0.000001947 -0.000001192 -0.000001037 19 6 0.000001751 -0.000000851 -0.000000942 20 6 0.000001305 -0.000000876 -0.000000533 21 6 0.000000177 -0.000000156 0.000000024 22 6 -0.000000288 0.000000202 0.000000108 23 6 -0.000001130 0.000000722 0.000000450 24 6 -0.000001102 0.000000925 -0.000000028 25 6 -0.000001483 0.000001283 -0.000000223 26 6 -0.000001979 0.000001577 -0.000000006 27 6 -0.000002345 0.000001980 -0.000000239 28 6 -0.000002214 0.000002080 -0.000000688 29 6 -0.000001717 0.000001763 -0.000000895 30 6 -0.000001352 0.000001382 -0.000000673 31 6 -0.000002589 0.000002471 -0.000000941 32 1 0.000002221 -0.000002164 0.000000886 33 1 0.000000810 -0.000001295 0.000001498 34 1 0.000001113 -0.000000904 0.000000046 35 1 0.000002313 -0.000001262 -0.000001335 36 1 0.000000307 -0.000000130 -0.000000314 37 1 -0.000001503 0.000000925 0.000000652 38 1 -0.000002088 0.000001529 0.000000335 39 1 -0.000002728 0.000002221 -0.000000087 40 1 -0.000001614 0.000001830 -0.000001251 41 1 -0.000000969 0.000001130 -0.000000822 42 1 0.000000762 -0.000000879 0.000000555 43 1 0.000000344 -0.000000751 0.000001072 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002893 RMS 0.000001258 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000123 RMS 0.000000024 Search for a local minimum. Step number 26 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 26 DE= -4.32D-11 DEPred=-2.20D-12 R= 1.97D+01 Trust test= 1.97D+01 RLast= 1.30D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -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 --- 0.00199 0.00434 0.00626 0.00951 0.01137 Eigenvalues --- 0.01264 0.01524 0.01570 0.01646 0.01800 Eigenvalues --- 0.01809 0.01832 0.02004 0.02041 0.02047 Eigenvalues --- 0.02092 0.02119 0.02127 0.02129 0.02170 Eigenvalues --- 0.02173 0.02194 0.02206 0.02212 0.02234 Eigenvalues --- 0.02263 0.02295 0.02348 0.02450 0.02464 Eigenvalues --- 0.02489 0.03371 0.03814 0.04603 0.05204 Eigenvalues --- 0.05538 0.06523 0.06841 0.07085 0.07412 Eigenvalues --- 0.08462 0.08571 0.09221 0.12731 0.13694 Eigenvalues --- 0.15124 0.15767 0.15884 0.15973 0.15996 Eigenvalues --- 0.16004 0.16006 0.16013 0.16037 0.16239 Eigenvalues --- 0.16326 0.17672 0.20363 0.21284 0.22075 Eigenvalues --- 0.22926 0.23150 0.23374 0.23633 0.23825 Eigenvalues --- 0.24003 0.24318 0.24693 0.24867 0.24983 Eigenvalues --- 0.25002 0.25288 0.25406 0.25988 0.26083 Eigenvalues --- 0.26575 0.31063 0.32236 0.33469 0.34144 Eigenvalues --- 0.34270 0.34627 0.34852 0.35031 0.35094 Eigenvalues --- 0.35145 0.35188 0.35286 0.35467 0.35662 Eigenvalues --- 0.35818 0.36189 0.36680 0.37853 0.39771 Eigenvalues --- 0.40394 0.41387 0.41655 0.42008 0.42311 Eigenvalues --- 0.43342 0.43997 0.44681 0.44845 0.45343 Eigenvalues --- 0.45853 0.46405 0.46713 0.46764 0.48879 Eigenvalues --- 0.49218 0.51049 0.51132 0.51409 0.52394 Eigenvalues --- 0.53272 0.54643 0.54903 0.55075 0.56249 Eigenvalues --- 0.58968 0.65565 1.22462 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 26 25 24 23 22 21 20 19 18 17 RFO step: Lambda=-7.44619542D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.98741561D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000171 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 3.37810 -0.00000 0.00000 -0.00000 -0.00000 3.37810 R2 3.19680 -0.00000 0.00000 -0.00000 -0.00000 3.19680 R3 2.54996 0.00000 0.00000 0.00000 0.00000 2.54996 R4 2.59053 0.00000 0.00000 0.00000 0.00000 2.59053 R5 1.82721 -0.00000 0.00000 -0.00000 -0.00000 1.82721 R6 2.67809 -0.00000 0.00000 -0.00000 -0.00000 2.67809 R7 2.57158 0.00000 0.00000 0.00000 0.00000 2.57158 R8 2.49801 -0.00000 0.00000 0.00000 0.00000 2.49801 R9 2.57340 -0.00000 0.00000 -0.00000 -0.00000 2.57340 R10 2.50369 -0.00000 0.00000 -0.00000 -0.00000 2.50369 R11 2.55248 -0.00000 0.00000 -0.00000 -0.00000 2.55248 R12 2.72623 0.00000 0.00000 0.00000 0.00000 2.72623 R13 2.53897 -0.00000 0.00000 0.00000 0.00000 2.53897 R14 2.53945 -0.00000 0.00000 -0.00000 -0.00000 2.53945 R15 2.20864 -0.00000 0.00000 0.00000 0.00000 2.20864 R16 2.04340 0.00000 0.00000 0.00000 0.00000 2.04340 R17 2.04135 -0.00000 0.00000 -0.00000 -0.00000 2.04135 R18 2.92985 0.00000 0.00000 0.00000 0.00000 2.92985 R19 2.05686 -0.00000 0.00000 -0.00000 -0.00000 2.05686 R20 2.06548 -0.00000 0.00000 -0.00000 -0.00000 2.06548 R21 2.95069 -0.00000 0.00000 -0.00000 -0.00000 2.95069 R22 2.79024 -0.00000 0.00000 -0.00000 -0.00000 2.79024 R23 2.63824 -0.00000 0.00000 -0.00000 -0.00000 2.63824 R24 2.63519 -0.00000 0.00000 -0.00000 -0.00000 2.63519 R25 2.62369 -0.00000 0.00000 -0.00000 -0.00000 2.62369 R26 2.04693 -0.00000 0.00000 -0.00000 -0.00000 2.04693 R27 2.63943 0.00000 0.00000 0.00000 0.00000 2.63943 R28 2.60390 0.00000 0.00000 0.00000 0.00000 2.60390 R29 2.05750 0.00000 0.00000 0.00000 0.00000 2.05750 R30 2.58568 0.00000 0.00000 0.00000 0.00000 2.58568 R31 2.60929 -0.00000 0.00000 -0.00000 -0.00000 2.60929 R32 2.05025 -0.00000 0.00000 -0.00000 -0.00000 2.05025 R33 2.64821 0.00000 0.00000 0.00000 0.00000 2.64821 R34 2.04386 -0.00000 0.00000 -0.00000 -0.00000 2.04386 R35 2.76936 -0.00000 0.00000 -0.00000 -0.00000 2.76936 R36 2.65086 -0.00000 0.00000 -0.00000 -0.00000 2.65086 R37 2.65189 -0.00000 0.00000 -0.00000 -0.00000 2.65189 R38 2.61651 -0.00000 0.00000 -0.00000 -0.00000 2.61651 R39 2.05075 -0.00000 0.00000 -0.00000 -0.00000 2.05075 R40 2.65207 -0.00000 0.00000 -0.00000 -0.00000 2.65207 R41 2.04926 -0.00000 0.00000 -0.00000 -0.00000 2.04926 R42 2.65306 -0.00000 0.00000 -0.00000 -0.00000 2.65306 R43 2.69245 -0.00000 0.00000 -0.00000 -0.00000 2.69245 R44 2.61532 -0.00000 0.00000 -0.00000 -0.00000 2.61532 R45 2.04970 -0.00000 0.00000 -0.00000 -0.00000 2.04970 R46 2.04931 -0.00000 0.00000 -0.00000 -0.00000 2.04931 A1 1.54872 -0.00000 0.00000 -0.00000 -0.00000 1.54872 A2 1.89366 0.00000 0.00000 0.00000 0.00000 1.89366 A3 1.78255 -0.00000 0.00000 0.00000 0.00000 1.78255 A4 1.77473 -0.00000 0.00000 -0.00000 -0.00000 1.77473 A5 1.91564 0.00000 0.00000 0.00000 0.00000 1.91564 A6 2.10441 -0.00000 0.00000 -0.00000 -0.00000 2.10441 A7 2.25509 -0.00000 0.00000 -0.00000 -0.00000 2.25509 A8 1.95356 -0.00000 0.00000 -0.00000 -0.00000 1.95356 A9 2.02203 0.00000 0.00000 0.00000 0.00000 2.02203 A10 2.14680 -0.00000 0.00000 -0.00000 -0.00000 2.14680 A11 2.11431 -0.00000 0.00000 -0.00000 -0.00000 2.11431 A12 1.92968 -0.00000 0.00000 -0.00000 -0.00000 1.92968 A13 2.21829 0.00000 0.00000 -0.00000 -0.00000 2.21829 A14 2.13521 0.00000 0.00000 0.00000 0.00000 2.13521 A15 1.94509 0.00000 0.00000 0.00000 0.00000 1.94509 A16 1.88130 -0.00000 0.00000 -0.00000 -0.00000 1.88130 A17 1.91200 -0.00000 0.00000 -0.00000 -0.00000 1.91200 A18 1.92729 -0.00000 0.00000 0.00000 0.00000 1.92729 A19 1.88587 -0.00000 0.00000 -0.00000 -0.00000 1.88587 A20 1.91229 0.00000 0.00000 -0.00000 -0.00000 1.91229 A21 1.81944 0.00000 0.00000 0.00000 0.00000 1.81944 A22 1.94149 -0.00000 0.00000 -0.00000 -0.00000 1.94149 A23 1.95817 -0.00000 0.00000 -0.00000 -0.00000 1.95817 A24 1.89870 0.00000 0.00000 0.00000 0.00000 1.89870 A25 1.93457 -0.00000 0.00000 -0.00000 -0.00000 1.93457 A26 1.90940 -0.00000 0.00000 -0.00000 -0.00000 1.90940 A27 2.09020 -0.00000 0.00000 -0.00000 -0.00000 2.09020 A28 2.11908 0.00000 0.00000 0.00000 0.00000 2.11908 A29 2.06744 0.00000 0.00000 0.00000 0.00000 2.06744 A30 2.07935 0.00000 0.00000 -0.00000 -0.00000 2.07935 A31 2.12436 -0.00000 0.00000 0.00000 0.00000 2.12436 A32 2.07795 -0.00000 0.00000 0.00000 0.00000 2.07795 A33 2.06762 -0.00000 0.00000 -0.00000 -0.00000 2.06762 A34 2.08713 -0.00000 0.00000 -0.00000 -0.00000 2.08713 A35 2.12770 0.00000 0.00000 0.00000 0.00000 2.12770 A36 2.05717 0.00000 0.00000 0.00000 0.00000 2.05717 A37 2.07338 -0.00000 0.00000 -0.00000 -0.00000 2.07338 A38 2.15183 -0.00000 0.00000 -0.00000 -0.00000 2.15183 A39 2.11205 -0.00000 0.00000 -0.00000 -0.00000 2.11205 A40 2.05881 0.00000 0.00000 -0.00000 -0.00000 2.05881 A41 2.10204 -0.00000 0.00000 -0.00000 -0.00000 2.10204 A42 2.12060 0.00000 0.00000 0.00000 0.00000 2.12060 A43 2.23347 -0.00000 0.00000 0.00000 0.00000 2.23347 A44 2.04310 0.00000 0.00000 -0.00000 -0.00000 2.04310 A45 2.00640 0.00000 0.00000 0.00000 0.00000 2.00640 A46 1.96671 0.00000 0.00000 0.00000 0.00000 1.96671 A47 2.18565 -0.00000 0.00000 0.00000 0.00000 2.18565 A48 2.12939 -0.00000 0.00000 -0.00000 -0.00000 2.12939 A49 1.95178 0.00000 0.00000 0.00000 0.00000 1.95178 A50 2.09870 -0.00000 0.00000 -0.00000 -0.00000 2.09870 A51 2.23266 -0.00000 0.00000 0.00000 0.00000 2.23266 A52 2.00381 0.00000 0.00000 0.00000 0.00000 2.00381 A53 2.09739 -0.00000 0.00000 0.00000 0.00000 2.09739 A54 2.18196 -0.00000 0.00000 -0.00000 -0.00000 2.18196 A55 2.12042 -0.00000 0.00000 -0.00000 -0.00000 2.12042 A56 2.08584 -0.00000 0.00000 -0.00000 -0.00000 2.08584 A57 2.07692 0.00000 0.00000 0.00000 0.00000 2.07692 A58 2.10757 -0.00000 0.00000 -0.00000 -0.00000 2.10757 A59 2.10296 0.00000 0.00000 0.00000 0.00000 2.10296 A60 2.07264 0.00000 0.00000 0.00000 0.00000 2.07264 A61 2.09081 -0.00000 0.00000 -0.00000 -0.00000 2.09081 A62 2.10124 -0.00000 0.00000 -0.00000 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0.00000 0.00000 1.20786 D8 0.00353 -0.00000 0.00000 -0.00000 -0.00000 0.00353 D9 3.13495 -0.00000 0.00000 -0.00000 -0.00000 3.13495 D10 -0.01220 0.00000 0.00000 0.00000 0.00000 -0.01220 D11 3.13326 -0.00000 0.00000 -0.00000 -0.00000 3.13326 D12 -0.01356 0.00000 0.00000 0.00000 0.00000 -0.01356 D13 -3.03123 0.00000 0.00000 0.00000 0.00000 -3.03123 D14 0.00622 -0.00000 0.00000 -0.00000 -0.00000 0.00622 D15 -3.12541 -0.00000 0.00000 -0.00000 -0.00000 -3.12541 D16 0.01714 -0.00000 0.00000 -0.00000 -0.00000 0.01714 D17 -3.12809 -0.00000 0.00000 -0.00000 -0.00000 -3.12809 D18 3.02096 -0.00000 0.00000 -0.00000 -0.00000 3.02095 D19 -0.12428 0.00000 0.00000 0.00000 0.00000 -0.12428 D20 1.72313 0.00000 0.00000 0.00000 0.00000 1.72313 D21 -0.39432 0.00000 0.00000 0.00000 0.00000 -0.39432 D22 -2.47397 0.00000 0.00000 0.00000 0.00000 -2.47397 D23 -1.26776 -0.00000 0.00000 -0.00000 -0.00000 -1.26776 D24 2.89797 -0.00000 0.00000 -0.00000 -0.00000 2.89797 D25 0.81832 -0.00000 0.00000 -0.00000 -0.00000 0.81832 D26 0.01982 0.00000 0.00000 0.00000 0.00000 0.01982 D27 -3.06711 0.00000 0.00000 0.00000 0.00000 -3.06711 D28 -0.01619 0.00000 0.00000 0.00000 0.00000 -0.01619 D29 3.13169 -0.00000 0.00000 -0.00000 -0.00000 3.13169 D30 1.18803 0.00000 0.00000 0.00000 0.00000 1.18803 D31 -0.88475 0.00000 0.00000 0.00000 0.00000 -0.88475 D32 -2.98487 -0.00000 0.00000 0.00000 0.00000 -2.98487 D33 -3.00471 0.00000 0.00000 0.00000 0.00000 -3.00471 D34 1.20570 0.00000 0.00000 0.00000 0.00000 1.20570 D35 -0.89442 0.00000 0.00000 0.00000 0.00000 -0.89442 D36 -0.91349 0.00000 0.00000 0.00000 0.00000 -0.91349 D37 -2.98627 0.00000 0.00000 0.00000 0.00000 -2.98627 D38 1.19680 -0.00000 0.00000 0.00000 0.00000 1.19680 D39 -0.08647 -0.00000 0.00000 0.00000 0.00000 -0.08647 D40 -3.10420 -0.00000 0.00000 -0.00000 -0.00000 -3.10420 D41 1.90798 0.00000 0.00000 0.00000 0.00000 1.90799 D42 -1.10974 0.00000 0.00000 -0.00000 -0.00000 -1.10974 D43 -2.25960 0.00000 0.00000 0.00000 0.00000 -2.25960 D44 1.00586 -0.00000 0.00000 -0.00000 -0.00000 1.00586 D45 0.20935 0.00000 0.00000 -0.00000 -0.00000 0.20935 D46 -2.95604 0.00000 0.00000 -0.00000 -0.00000 -2.95604 D47 -1.81674 0.00000 0.00000 -0.00000 -0.00000 -1.81674 D48 1.30105 0.00000 0.00000 -0.00000 -0.00000 1.30105 D49 2.37271 -0.00000 0.00000 -0.00000 -0.00000 2.37271 D50 -0.79268 -0.00000 0.00000 -0.00000 -0.00000 -0.79268 D51 -3.03895 -0.00000 0.00000 -0.00000 -0.00000 -3.03895 D52 0.04278 -0.00000 0.00000 -0.00000 -0.00000 0.04278 D53 -0.01757 0.00000 0.00000 0.00000 0.00000 -0.01757 D54 3.06415 0.00000 0.00000 0.00000 0.00000 3.06415 D55 -0.00968 -0.00000 0.00000 0.00000 0.00000 -0.00968 D56 3.06876 0.00000 0.00000 0.00000 0.00000 3.06876 D57 -3.02897 -0.00000 0.00000 -0.00000 -0.00000 -3.02897 D58 0.04946 -0.00000 0.00000 -0.00000 -0.00000 0.04946 D59 -3.13850 -0.00000 0.00000 -0.00000 -0.00000 -3.13850 D60 -0.03830 -0.00000 0.00000 -0.00000 -0.00000 -0.03830 D61 0.06135 -0.00000 0.00000 -0.00000 -0.00000 0.06134 D62 -3.12163 0.00000 0.00000 0.00000 0.00000 -3.12163 D63 -3.12128 0.00000 0.00000 0.00000 0.00000 -3.12128 D64 0.06181 0.00000 0.00000 0.00000 0.00000 0.06181 D65 0.06215 -0.00000 0.00000 -0.00000 -0.00000 0.06215 D66 -3.03794 -0.00000 0.00000 -0.00000 -0.00000 -3.03794 D67 -0.03000 0.00000 0.00000 0.00000 0.00000 -0.03000 D68 3.06808 0.00000 0.00000 0.00000 0.00000 3.06808 D69 3.05150 0.00000 0.00000 0.00000 0.00000 3.05150 D70 -0.02539 -0.00000 0.00000 0.00000 0.00000 -0.02539 D71 0.03531 -0.00000 0.00000 -0.00000 -0.00000 0.03531 D72 3.11515 -0.00000 0.00000 0.00000 0.00000 3.11515 D73 -3.08291 -0.00000 0.00000 -0.00000 -0.00000 -3.08291 D74 -0.00307 -0.00000 0.00000 0.00000 0.00000 -0.00307 D75 0.00498 -0.00000 0.00000 -0.00000 -0.00000 0.00498 D76 3.13993 -0.00000 0.00000 -0.00000 -0.00000 3.13993 D77 -3.12604 -0.00000 0.00000 -0.00000 -0.00000 -3.12604 D78 0.00891 0.00000 0.00000 0.00000 0.00000 0.00891 D79 -3.09051 0.00000 0.00000 -0.00000 -0.00000 -3.09051 D80 0.04843 0.00000 0.00000 -0.00000 -0.00000 0.04843 D81 0.05806 -0.00000 0.00000 -0.00000 -0.00000 0.05806 D82 -3.08619 -0.00000 0.00000 -0.00000 -0.00000 -3.08619 D83 3.14061 0.00000 0.00000 0.00000 0.00000 3.14061 D84 0.00433 0.00000 0.00000 -0.00000 -0.00000 0.00433 D85 0.00166 0.00000 0.00000 0.00000 0.00000 0.00166 D86 -3.13462 0.00000 0.00000 -0.00000 -0.00000 -3.13462 D87 -3.14068 -0.00000 0.00000 -0.00000 -0.00000 -3.14068 D88 0.00115 0.00000 0.00000 -0.00000 -0.00000 0.00115 D89 -0.00168 -0.00000 0.00000 -0.00000 -0.00000 -0.00168 D90 3.14015 -0.00000 0.00000 -0.00000 -0.00000 3.14015 D91 -0.00067 -0.00000 0.00000 -0.00000 -0.00000 -0.00067 D92 -3.14030 -0.00000 0.00000 -0.00000 -0.00000 -3.14030 D93 3.13570 0.00000 0.00000 0.00000 0.00000 3.13570 D94 -0.00393 -0.00000 0.00000 0.00000 0.00000 -0.00393 D95 -0.00032 -0.00000 0.00000 -0.00000 -0.00000 -0.00032 D96 -3.14058 -0.00000 0.00000 -0.00000 -0.00000 -3.14058 D97 3.13931 -0.00000 0.00000 0.00000 0.00000 3.13931 D98 -0.00094 -0.00000 0.00000 -0.00000 -0.00000 -0.00094 D99 0.00030 0.00000 0.00000 0.00000 0.00000 0.00030 D100 -3.14124 0.00000 0.00000 0.00000 0.00000 -3.14124 D101 3.14056 0.00000 0.00000 0.00000 0.00000 3.14056 D102 -0.00099 0.00000 0.00000 0.00000 0.00000 -0.00099 D103 0.00071 0.00000 0.00000 0.00000 0.00000 0.00071 D104 -3.14112 -0.00000 0.00000 -0.00000 -0.00000 -3.14112 D105 -3.14093 0.00000 0.00000 0.00000 0.00000 -3.14093 D106 0.00043 -0.00000 0.00000 -0.00000 -0.00000 0.00043 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000010 0.000006 NO RMS Displacement 0.000002 0.000004 YES Predicted change in Energy=-8.105718D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.182397 5.355488 7.776792 2 9 0 0.038832 7.365498 1.075613 3 9 0 2.833902 10.168705 4.824937 4 8 0 2.572594 5.935360 5.053808 5 1 0 1.622450 5.756038 5.051797 6 7 0 4.939690 6.172367 1.644102 7 7 0 4.794107 8.217121 2.632748 8 7 0 4.642336 7.222619 3.550568 9 7 0 1.776938 7.735733 8.788361 10 7 0 0.072894 9.101878 16.076990 11 6 0 4.972546 7.526758 1.516101 12 6 0 4.719951 6.020906 2.938769 13 6 0 4.284170 7.530512 4.913718 14 6 0 2.765726 7.335396 5.158737 15 6 0 1.975169 8.100096 4.050431 16 6 0 1.292994 7.382882 3.065885 17 6 0 0.697770 8.071910 2.017745 18 6 0 0.722575 9.466384 1.942445 19 6 0 1.426248 10.151189 2.909176 20 6 0 2.050269 9.487340 3.930010 21 6 0 2.376687 7.854255 6.485226 22 6 0 2.092167 7.134679 7.628820 23 6 0 1.809798 5.510745 9.419601 24 6 0 1.629130 6.850540 9.788582 25 6 0 1.295982 7.313406 11.138549 26 6 0 1.194775 6.420072 12.215340 27 6 0 0.880211 6.874232 13.484943 28 6 0 0.660181 8.243317 13.701187 29 6 0 0.760212 9.145855 12.630459 30 6 0 1.075258 8.680512 11.365722 31 6 0 0.337469 8.715242 15.006233 32 1 0 5.142188 8.025145 0.571596 33 1 0 4.614065 5.090446 3.477231 34 1 0 1.262217 6.300136 3.068463 35 1 0 0.157576 9.959101 1.152858 36 1 0 2.322634 8.932053 6.597200 37 1 0 1.728338 4.632217 10.045168 38 1 0 1.366951 5.358739 12.068345 39 1 0 0.804674 6.178579 14.313397 40 1 0 0.590061 10.203579 12.799997 41 1 0 1.155184 9.370087 10.532582 42 1 0 4.570760 8.562438 5.107900 43 1 0 4.824928 6.866440 5.592868 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.317159 0.000000 3 F 5.683746 5.452322 0.000000 4 O 2.811254 4.928618 4.247573 0.000000 5 H 2.810618 4.572554 4.581562 0.966919 0.000000 6 N 6.773465 5.075938 5.524743 4.157572 4.773866 7 N 6.439810 5.075684 3.529416 4.000385 4.687018 8 N 5.234352 5.228581 3.684275 2.863668 3.677534 9 N 2.617869 7.914832 4.769198 4.221528 4.231426 10 N 9.347660 15.101573 11.634860 11.738223 11.625431 11 C 7.189965 4.955962 4.743636 4.561545 5.182639 12 C 5.503492 5.214609 4.931435 3.015269 3.758930 13 C 4.164777 5.725484 3.011847 2.343849 3.201964 14 C 3.333844 4.910067 2.853720 1.417184 1.952662 15 C 4.632664 3.624718 2.369900 2.459626 2.573276 16 C 5.205191 2.352532 3.637234 2.772099 2.588245 17 C 6.538325 1.349381 4.103650 4.159025 3.927311 18 C 7.284926 2.373315 3.641389 5.056805 4.923872 19 C 6.874896 3.612056 2.377380 4.866905 4.893534 20 C 5.646892 4.086034 1.370851 3.761955 3.919700 21 C 2.819526 5.913405 2.884837 2.401978 2.650680 22 C 1.787612 6.871243 4.197290 2.880949 2.960123 23 C 1.691673 8.729179 6.622410 4.452225 4.378696 24 C 2.566824 8.871869 6.090933 4.913834 4.861595 25 C 3.990061 10.141292 7.097860 6.368110 6.291305 26 C 4.670059 11.239376 8.447310 7.308959 7.206955 27 C 6.048576 12.447520 9.469222 8.650416 8.539276 28 C 6.764256 12.671297 9.339164 9.152112 9.051213 29 C 6.320411 11.713434 8.140797 8.426011 8.346882 30 C 5.016170 10.425439 6.934653 7.044014 6.979800 31 C 8.182698 13.999042 10.583171 10.572337 10.464170 32 H 8.234213 5.170436 5.292820 5.573171 6.132667 33 H 4.946663 5.645918 5.547433 2.714237 3.445582 34 H 4.889525 2.569653 4.530036 2.406604 2.087924 35 H 8.316830 2.597469 4.548717 6.102476 5.917206 36 H 3.768677 6.177197 2.220724 3.380046 3.600777 37 H 2.423803 9.527758 7.689329 5.227296 5.119369 38 H 4.368340 11.253050 8.817861 7.140714 7.032429 39 H 6.730736 13.312934 10.491412 9.429989 9.307229 40 H 7.160456 12.075585 8.284782 9.063751 8.993390 41 H 4.976601 9.731335 6.002757 6.619922 6.581693 42 H 4.807472 6.183072 2.382612 3.301081 4.070819 43 H 3.746394 6.600103 3.931775 2.496098 3.432436 6 7 8 9 10 6 N 0.000000 7 N 2.275881 0.000000 8 N 2.196830 1.361786 0.000000 9 N 7.967907 6.872162 5.992350 0.000000 10 N 15.510512 14.276564 13.465610 7.608826 0.000000 11 C 1.360824 1.324893 2.083410 7.946153 15.443675 12 C 1.321888 2.218672 1.350716 6.769023 14.272364 13 C 3.600646 2.436040 1.442657 4.619652 12.034229 14 C 4.293182 3.357437 2.473982 3.783139 11.383323 15 C 4.277259 3.157520 2.851949 4.756052 12.217214 16 C 4.096975 3.625100 3.388022 5.753732 13.180761 17 C 4.662806 4.144791 4.316300 6.864318 14.110765 18 C 5.359442 4.314458 4.794275 7.139565 14.154162 19 C 5.456713 3.893521 4.396718 6.365707 13.278702 20 C 4.956126 3.290136 3.462911 5.171693 12.312908 21 C 5.730115 4.562584 3.760897 2.382892 9.943136 22 C 6.697110 5.782119 4.810742 1.343566 8.906116 23 C 8.407874 7.892524 6.737902 2.313031 7.761050 24 C 8.817725 7.942957 6.937627 1.343821 6.858168 25 C 10.233430 9.241332 8.293598 2.435788 5.392845 26 C 11.217701 10.392817 9.359916 3.716728 4.833533 27 C 12.537045 11.614305 10.628583 4.858415 3.511819 28 C 12.960568 11.815260 10.951458 5.063660 2.593545 29 C 12.124756 10.820771 10.060524 4.217096 3.514671 30 C 10.757998 9.503125 8.713560 2.833329 4.835114 31 C 14.359429 13.161036 12.328506 6.457046 1.168763 32 H 2.150364 2.099134 3.125408 8.883912 16.348527 33 H 2.153357 3.243711 2.133621 6.576848 13.980978 34 H 3.945749 4.042143 3.536751 5.919722 13.359867 35 H 6.119583 5.169332 5.774983 8.115824 14.948970 36 H 6.244840 4.726117 4.193465 2.555416 9.744567 37 H 9.124843 8.786037 7.575051 3.348692 7.687733 38 H 11.049492 10.437730 9.314221 4.071423 5.635150 39 H 13.327019 12.510347 11.474151 5.822031 3.491624 40 H 12.634237 11.180026 10.528960 4.857177 3.495695 41 H 10.176099 8.773737 8.094465 2.469818 5.655417 42 H 4.224506 2.509084 2.055608 4.694111 11.867718 43 H 4.010943 3.253859 2.081152 4.500787 11.725861 11 12 13 14 15 11 C 0.000000 12 C 2.086955 0.000000 13 C 3.466652 2.523735 0.000000 14 C 4.263270 3.236531 1.550411 0.000000 15 C 3.966840 3.618377 2.530054 1.561438 0.000000 16 C 3.995201 3.689873 3.519007 2.559537 1.396098 17 C 4.338496 4.607911 4.641340 3.832066 2.400908 18 C 4.691073 5.370567 5.026034 4.365789 2.807016 19 C 4.626502 5.282858 4.365072 3.844921 2.410552 20 C 4.267381 4.486193 3.128446 2.579247 1.394485 21 C 5.615866 4.629191 2.492577 1.476530 2.479895 22 C 6.768726 5.490202 3.511886 2.568128 3.708178 23 C 8.748291 7.122530 5.523129 4.732664 5.963226 24 C 8.948164 7.560516 5.592486 4.791910 5.882814 25 C 10.303113 8.979449 6.908322 6.157822 7.163908 26 C 11.400440 9.931816 8.005693 7.287068 8.372409 27 C 12.665946 11.255823 9.245731 8.549477 9.576622 28 C 12.945512 11.715395 9.532103 8.844834 9.740985 29 C 11.995591 10.925827 8.635723 7.945218 8.728494 30 C 10.655282 9.558808 7.297120 6.572190 7.393253 31 C 14.313634 13.118281 10.901325 10.235897 11.094596 32 H 1.081322 3.130298 4.453637 5.212023 4.705096 33 H 3.148040 1.080236 2.850657 3.359110 4.043553 34 H 4.204874 3.471413 3.748465 2.775167 2.170811 35 H 5.406679 6.286026 6.088587 5.452830 3.893004 36 H 5.900377 5.254143 2.940417 2.194270 2.701650 37 H 9.573309 7.834482 6.423719 5.679838 6.929933 38 H 11.360038 9.748345 8.025923 7.321640 8.495404 39 H 13.526253 12.030645 10.113781 9.433543 10.506700 40 H 12.397495 11.480182 9.109618 8.446825 9.104838 41 H 9.963285 9.032750 6.689262 5.967581 6.656090 42 H 3.759666 3.344663 1.088445 2.183201 2.840616 43 H 4.132535 2.787506 1.093003 2.156084 3.467297 16 17 18 19 20 16 C 0.000000 17 C 1.388398 0.000000 18 C 2.434846 1.396726 0.000000 19 C 2.775939 2.376706 1.377927 0.000000 20 C 2.397691 2.736687 2.390319 1.368283 0.000000 21 C 3.617800 4.777502 5.096264 4.355155 3.050024 22 C 4.639037 5.857210 6.296625 5.640729 4.383830 23 C 6.643922 7.910982 8.528598 8.004152 6.782826 24 C 6.752113 7.921179 8.320237 7.632933 6.438395 25 C 8.072963 9.171818 9.462157 8.705892 7.566899 26 C 9.200500 10.342463 10.725454 10.028933 8.876187 27 C 10.439631 11.531017 11.831034 11.085281 9.974674 28 C 10.688800 11.684760 11.822343 10.986097 9.947654 29 C 9.740278 10.667097 10.692885 9.795797 8.802197 30 C 8.403484 9.375370 9.462564 8.590649 7.542640 31 C 12.052391 13.009401 13.091030 12.230542 11.234435 32 H 4.631444 4.674012 4.846584 4.877761 4.793425 33 H 4.056351 5.133868 6.053767 6.007993 5.109867 34 H 1.083187 2.135835 3.403566 3.857835 3.394343 35 H 3.403785 2.145071 1.088780 2.175105 3.393733 36 H 3.991275 4.934717 4.951003 3.986391 2.737960 37 H 7.514392 8.793923 9.488669 9.026222 7.814794 38 H 9.227508 10.431858 10.946315 10.337381 9.151216 39 H 11.322338 12.441028 12.800658 12.092321 10.968779 40 H 10.158908 10.991478 10.883357 9.926243 9.017864 41 H 7.727842 8.625366 8.601562 7.668110 6.663999 42 H 4.037936 4.978929 5.064164 4.152888 2.931850 43 H 4.373433 5.591789 6.075738 5.435329 4.163285 21 22 23 24 25 21 C 0.000000 22 C 1.380778 0.000000 23 C 3.797888 2.433883 0.000000 24 C 3.532484 2.227040 1.401370 0.000000 25 C 4.807686 3.603338 2.543300 1.465484 0.000000 26 C 6.023953 4.727805 3.003546 2.502624 1.402772 27 C 7.224675 5.985887 4.387509 3.771542 2.423078 28 C 7.427506 6.336663 5.207739 4.264642 2.799302 29 C 6.484220 5.552957 4.962385 3.754965 2.422956 30 C 5.118169 4.169908 3.791352 2.478496 1.403319 31 C 8.803821 7.746184 6.606589 5.689410 4.224083 32 H 6.530560 7.739507 9.783364 9.933484 11.267669 33 H 4.657525 5.270157 6.584249 7.200064 8.639851 34 H 3.915559 4.709792 6.423390 6.752597 8.133520 35 H 6.147275 7.325168 9.531881 9.295394 10.392771 36 H 1.084947 2.085164 4.464784 3.872798 4.929288 37 H 4.845108 3.497631 1.081565 2.235316 2.927659 38 H 6.198256 4.836246 2.689807 2.737065 2.165705 39 H 8.158392 6.874251 5.040388 4.648140 3.407180 40 H 6.970487 6.198028 5.910798 4.625058 3.407615 41 H 4.491203 3.782436 4.069614 2.669509 2.148710 42 H 2.685612 3.812737 5.960412 5.787276 6.975168 43 H 2.786748 3.418338 5.056956 5.274220 6.588460 26 27 28 29 30 26 C 0.000000 27 C 1.384595 0.000000 28 C 2.412002 1.403413 0.000000 29 C 2.791248 2.429983 1.403937 0.000000 30 C 2.417793 2.791378 2.412017 1.383965 0.000000 31 C 3.713740 2.449125 1.424782 2.451212 3.714682 32 H 12.398996 13.647109 13.875235 12.879203 11.553466 33 H 9.477025 10.829491 11.406273 10.727540 9.361625 34 H 9.147913 10.439281 10.825582 9.989090 8.633982 35 H 11.661005 12.732594 12.675058 11.522147 10.333418 36 H 6.256646 7.331864 7.328352 6.235952 4.935385 37 H 2.861951 4.192613 5.248569 5.290929 4.308023 38 H 1.085209 2.130818 3.389172 3.876384 3.407776 39 H 2.147635 1.084423 2.158430 3.411595 3.875780 40 H 3.875878 3.411436 2.158631 1.084654 2.147626 41 H 3.396444 3.875737 3.399219 2.146479 1.084446 42 H 8.154920 9.308332 9.446642 8.452784 7.168878 43 H 7.565342 8.823021 9.218771 8.440695 7.118758 31 32 33 34 35 31 C 0.000000 32 H 15.228930 0.000000 33 H 12.819763 4.163422 0.000000 34 H 12.214674 4.925868 3.586827 0.000000 35 H 13.910268 5.378142 6.997629 4.275255 0.000000 36 H 8.642901 6.714184 5.453697 4.528074 5.948375 37 H 6.574023 10.626142 7.188546 7.188438 10.484091 38 H 4.577896 12.391019 9.188197 9.049590 11.906879 39 H 2.670761 14.527936 11.537677 11.254895 13.708058 40 H 2.673280 13.228803 11.368849 10.506733 11.657730 41 H 4.594674 10.813247 8.947467 8.071502 9.450999 42 H 10.766666 4.603614 3.836103 4.497085 6.088450 43 H 10.590883 5.162986 2.770296 4.402980 7.145797 36 37 38 39 40 36 H 0.000000 37 H 5.543488 0.000000 38 H 6.604190 2.179835 0.000000 39 H 8.332198 4.632728 2.455311 0.000000 40 H 6.564548 6.318611 4.960983 4.305469 0.000000 41 H 4.128202 4.797237 4.300502 4.960155 2.480977 42 H 2.721893 6.921172 8.305171 10.227774 8.815196 43 H 3.396604 5.865458 7.494168 9.627212 9.000739 41 42 43 41 H 0.000000 42 H 6.461086 0.000000 43 H 6.643496 1.782191 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): 0.3451951 0.0570175 0.0542885 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 2809.5249678197 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 : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ 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-32963.chk" B after Tr= 0.000001 -0.000001 0.000000 Rot= 1.000000 0.000000 -0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37044588. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 572. Iteration 1 A*A^-1 deviation from orthogonality is 3.43D-15 for 1728 554. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 572. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2340 1456. Error on total polarization charges = 0.00866 SCF Done: E(RM06L) = -1754.61364903 A.U. after 4 cycles NFock= 4 Conv=0.43D-08 -V/T= 2.0065 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000596 0.000000230 0.000000597 2 9 0.000001963 -0.000001246 -0.000000632 3 9 0.000001087 -0.000000675 -0.000000488 4 8 0.000000424 -0.000000582 0.000000571 5 1 0.000000337 -0.000000422 0.000000317 6 7 0.000001634 -0.000001820 0.000001316 7 7 0.000001421 -0.000001588 0.000000719 8 7 0.000001186 -0.000001261 0.000001022 9 7 -0.000000624 0.000000604 -0.000000150 10 7 -0.000002895 0.000002807 -0.000001121 11 6 0.000001883 -0.000001929 0.000000939 12 6 0.000000997 -0.000001424 0.000001263 13 6 0.000000689 -0.000000869 0.000000729 14 6 0.000000580 -0.000000584 0.000000237 15 6 0.000001028 -0.000000739 -0.000000224 16 6 0.000001261 -0.000000926 -0.000000272 17 6 0.000001755 -0.000001090 -0.000000639 18 6 0.000001993 -0.000001078 -0.000000960 19 6 0.000001705 -0.000001168 -0.000000982 20 6 0.000001316 -0.000000692 -0.000000556 21 6 0.000000198 -0.000000129 -0.000000021 22 6 -0.000000328 0.000000176 0.000000107 23 6 -0.000001199 0.000000738 0.000000481 24 6 -0.000001073 0.000000822 0.000000031 25 6 -0.000001477 0.000001275 -0.000000219 26 6 -0.000001983 0.000001594 -0.000000002 27 6 -0.000002342 0.000001975 -0.000000254 28 6 -0.000002215 0.000002073 -0.000000688 29 6 -0.000001715 0.000001764 -0.000000904 30 6 -0.000001356 0.000001378 -0.000000665 31 6 -0.000002592 0.000002479 -0.000000919 32 1 0.000002221 -0.000002172 0.000000899 33 1 0.000000796 -0.000001306 0.000001518 34 1 0.000001120 -0.000000913 0.000000041 35 1 0.000002322 -0.000001279 -0.000001313 36 1 0.000000301 -0.000000076 -0.000000305 37 1 -0.000001507 0.000000915 0.000000661 38 1 -0.000002086 0.000001517 0.000000333 39 1 -0.000002730 0.000002215 -0.000000073 40 1 -0.000001618 0.000001846 -0.000001245 41 1 -0.000000967 0.000001141 -0.000000836 42 1 0.000000756 -0.000000820 0.000000562 43 1 0.000000330 -0.000000758 0.000001124 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002895 RMS 0.000001258 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000122 RMS 0.000000021 Search for a local minimum. Step number 27 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 27 Trust test= 0.00D+00 RLast= 8.37D-06 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -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 --- 0.00199 0.00429 0.00630 0.00951 0.01137 Eigenvalues --- 0.01265 0.01524 0.01571 0.01644 0.01800 Eigenvalues --- 0.01809 0.01832 0.02003 0.02041 0.02047 Eigenvalues --- 0.02093 0.02119 0.02127 0.02130 0.02170 Eigenvalues --- 0.02173 0.02194 0.02206 0.02212 0.02234 Eigenvalues --- 0.02262 0.02295 0.02347 0.02448 0.02464 Eigenvalues --- 0.02489 0.03375 0.03843 0.04594 0.05208 Eigenvalues --- 0.05538 0.06527 0.06834 0.07081 0.07405 Eigenvalues --- 0.08462 0.08572 0.09220 0.12722 0.13757 Eigenvalues --- 0.15113 0.15756 0.15884 0.15972 0.15996 Eigenvalues --- 0.16005 0.16006 0.16013 0.16037 0.16233 Eigenvalues --- 0.16327 0.17675 0.20359 0.21252 0.22076 Eigenvalues --- 0.22924 0.23130 0.23376 0.23627 0.23829 Eigenvalues --- 0.24002 0.24319 0.24680 0.24871 0.24982 Eigenvalues --- 0.25002 0.25283 0.25404 0.25976 0.26083 Eigenvalues --- 0.26556 0.31034 0.32231 0.33469 0.34144 Eigenvalues --- 0.34274 0.34638 0.34852 0.35031 0.35095 Eigenvalues --- 0.35145 0.35187 0.35287 0.35470 0.35661 Eigenvalues --- 0.35819 0.36186 0.36693 0.37836 0.39747 Eigenvalues --- 0.40379 0.41387 0.41654 0.42011 0.42312 Eigenvalues --- 0.43329 0.44028 0.44679 0.44846 0.45349 Eigenvalues --- 0.45836 0.46409 0.46714 0.46770 0.48882 Eigenvalues --- 0.49183 0.51054 0.51125 0.51409 0.52383 Eigenvalues --- 0.53283 0.54582 0.54926 0.55096 0.56258 Eigenvalues --- 0.58987 0.65569 1.22457 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 27 26 25 24 23 22 21 20 19 18 RFO step: Lambda=-4.28236825D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.99035417D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000121 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 3.37810 0.00000 0.00000 0.00000 0.00000 3.37810 R2 3.19680 0.00000 0.00000 0.00000 0.00000 3.19680 R3 2.54996 -0.00000 0.00000 -0.00000 -0.00000 2.54996 R4 2.59053 -0.00000 0.00000 -0.00000 -0.00000 2.59053 R5 1.82721 0.00000 0.00000 0.00000 0.00000 1.82721 R6 2.67809 0.00000 0.00000 0.00000 0.00000 2.67809 R7 2.57158 -0.00000 0.00000 -0.00000 -0.00000 2.57158 R8 2.49801 0.00000 0.00000 0.00000 0.00000 2.49801 R9 2.57340 -0.00000 0.00000 0.00000 0.00000 2.57340 R10 2.50369 0.00000 0.00000 0.00000 0.00000 2.50369 R11 2.55248 0.00000 0.00000 0.00000 0.00000 2.55248 R12 2.72623 -0.00000 0.00000 -0.00000 -0.00000 2.72623 R13 2.53897 0.00000 0.00000 0.00000 0.00000 2.53897 R14 2.53945 0.00000 0.00000 0.00000 0.00000 2.53945 R15 2.20864 0.00000 0.00000 0.00000 0.00000 2.20864 R16 2.04340 -0.00000 0.00000 -0.00000 -0.00000 2.04340 R17 2.04135 0.00000 0.00000 0.00000 0.00000 2.04135 R18 2.92985 -0.00000 0.00000 -0.00000 -0.00000 2.92985 R19 2.05686 0.00000 0.00000 0.00000 0.00000 2.05686 R20 2.06548 0.00000 0.00000 0.00000 0.00000 2.06548 R21 2.95069 0.00000 0.00000 0.00000 0.00000 2.95069 R22 2.79024 0.00000 0.00000 0.00000 0.00000 2.79024 R23 2.63824 0.00000 0.00000 0.00000 0.00000 2.63824 R24 2.63519 0.00000 0.00000 0.00000 0.00000 2.63519 R25 2.62369 -0.00000 0.00000 -0.00000 -0.00000 2.62369 R26 2.04693 0.00000 0.00000 0.00000 0.00000 2.04693 R27 2.63943 -0.00000 0.00000 -0.00000 -0.00000 2.63943 R28 2.60390 -0.00000 0.00000 -0.00000 -0.00000 2.60390 R29 2.05750 -0.00000 0.00000 -0.00000 -0.00000 2.05750 R30 2.58568 -0.00000 0.00000 -0.00000 -0.00000 2.58568 R31 2.60929 0.00000 0.00000 0.00000 0.00000 2.60929 R32 2.05025 0.00000 0.00000 0.00000 0.00000 2.05025 R33 2.64821 -0.00000 0.00000 -0.00000 -0.00000 2.64821 R34 2.04386 0.00000 0.00000 0.00000 0.00000 2.04386 R35 2.76936 0.00000 0.00000 0.00000 0.00000 2.76936 R36 2.65086 0.00000 0.00000 0.00000 0.00000 2.65086 R37 2.65189 0.00000 0.00000 0.00000 0.00000 2.65189 R38 2.61651 0.00000 0.00000 -0.00000 -0.00000 2.61651 R39 2.05075 0.00000 0.00000 0.00000 0.00000 2.05075 R40 2.65207 0.00000 0.00000 0.00000 0.00000 2.65207 R41 2.04926 0.00000 0.00000 0.00000 0.00000 2.04926 R42 2.65306 0.00000 0.00000 0.00000 0.00000 2.65306 R43 2.69245 0.00000 0.00000 0.00000 0.00000 2.69245 R44 2.61532 0.00000 0.00000 0.00000 0.00000 2.61532 R45 2.04970 0.00000 0.00000 0.00000 0.00000 2.04970 R46 2.04931 0.00000 0.00000 0.00000 0.00000 2.04931 A1 1.54872 0.00000 0.00000 0.00000 0.00000 1.54872 A2 1.89366 -0.00000 0.00000 -0.00000 -0.00000 1.89366 A3 1.78255 -0.00000 0.00000 -0.00000 -0.00000 1.78255 A4 1.77473 0.00000 0.00000 0.00000 0.00000 1.77473 A5 1.91564 -0.00000 0.00000 -0.00000 -0.00000 1.91564 A6 2.10441 0.00000 0.00000 0.00000 0.00000 2.10441 A7 2.25509 -0.00000 0.00000 0.00000 0.00000 2.25509 A8 1.95356 0.00000 0.00000 0.00000 0.00000 1.95356 A9 2.02203 -0.00000 0.00000 -0.00000 -0.00000 2.02203 A10 2.14680 0.00000 0.00000 0.00000 0.00000 2.14680 A11 2.11431 0.00000 0.00000 0.00000 0.00000 2.11431 A12 1.92968 0.00000 0.00000 0.00000 0.00000 1.92968 A13 2.21829 -0.00000 0.00000 -0.00000 -0.00000 2.21829 A14 2.13521 -0.00000 0.00000 -0.00000 -0.00000 2.13521 A15 1.94509 -0.00000 0.00000 -0.00000 -0.00000 1.94509 A16 1.88130 0.00000 0.00000 0.00000 0.00000 1.88130 A17 1.91200 0.00000 0.00000 0.00000 0.00000 1.91200 A18 1.92729 0.00000 0.00000 -0.00000 -0.00000 1.92729 A19 1.88587 0.00000 0.00000 -0.00000 -0.00000 1.88587 A20 1.91229 -0.00000 0.00000 0.00000 0.00000 1.91229 A21 1.81944 -0.00000 0.00000 -0.00000 -0.00000 1.81944 A22 1.94149 0.00000 0.00000 0.00000 0.00000 1.94149 A23 1.95817 -0.00000 0.00000 0.00000 0.00000 1.95817 A24 1.89870 -0.00000 0.00000 -0.00000 -0.00000 1.89870 A25 1.93457 0.00000 0.00000 0.00000 0.00000 1.93457 A26 1.90940 0.00000 0.00000 0.00000 0.00000 1.90940 A27 2.09020 0.00000 0.00000 0.00000 0.00000 2.09020 A28 2.11908 -0.00000 0.00000 -0.00000 -0.00000 2.11908 A29 2.06744 -0.00000 0.00000 0.00000 0.00000 2.06744 A30 2.07935 -0.00000 0.00000 0.00000 0.00000 2.07935 A31 2.12436 0.00000 0.00000 -0.00000 -0.00000 2.12436 A32 2.07795 0.00000 0.00000 0.00000 0.00000 2.07795 A33 2.06762 0.00000 0.00000 0.00000 0.00000 2.06762 A34 2.08713 -0.00000 0.00000 -0.00000 -0.00000 2.08713 A35 2.12770 0.00000 0.00000 -0.00000 -0.00000 2.12770 A36 2.05717 -0.00000 0.00000 -0.00000 -0.00000 2.05717 A37 2.07338 0.00000 0.00000 0.00000 0.00000 2.07338 A38 2.15183 0.00000 0.00000 0.00000 0.00000 2.15183 A39 2.11205 0.00000 0.00000 0.00000 0.00000 2.11205 A40 2.05881 0.00000 0.00000 0.00000 0.00000 2.05881 A41 2.10204 0.00000 0.00000 0.00000 0.00000 2.10204 A42 2.12060 -0.00000 0.00000 -0.00000 -0.00000 2.12059 A43 2.23347 0.00000 0.00000 0.00000 0.00000 2.23347 A44 2.04310 0.00000 0.00000 0.00000 0.00000 2.04310 A45 2.00640 -0.00000 0.00000 -0.00000 -0.00000 2.00640 A46 1.96671 -0.00000 0.00000 -0.00000 -0.00000 1.96671 A47 2.18565 0.00000 0.00000 -0.00000 -0.00000 2.18565 A48 2.12939 0.00000 0.00000 0.00000 0.00000 2.12939 A49 1.95178 -0.00000 0.00000 -0.00000 -0.00000 1.95178 A50 2.09870 0.00000 0.00000 0.00000 0.00000 2.09870 A51 2.23266 0.00000 0.00000 0.00000 0.00000 2.23266 A52 2.00381 0.00000 0.00000 0.00000 0.00000 2.00381 A53 2.09739 -0.00000 0.00000 -0.00000 -0.00000 2.09739 A54 2.18196 0.00000 0.00000 0.00000 0.00000 2.18196 A55 2.12042 0.00000 0.00000 0.00000 0.00000 2.12042 A56 2.08584 -0.00000 0.00000 0.00000 0.00000 2.08584 A57 2.07692 -0.00000 0.00000 -0.00000 -0.00000 2.07692 A58 2.10757 0.00000 0.00000 0.00000 0.00000 2.10757 A59 2.10296 -0.00000 0.00000 -0.00000 -0.00000 2.10296 A60 2.07264 0.00000 0.00000 0.00000 0.00000 2.07264 A61 2.09081 0.00000 0.00000 0.00000 0.00000 2.09081 A62 2.10124 0.00000 0.00000 0.00000 0.00000 2.10124 A63 2.09113 -0.00000 0.00000 -0.00000 -0.00000 2.09113 A64 2.09261 -0.00000 0.00000 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0.00000 0.00000 0.00000 0.00000 3.13495 D10 -0.01220 -0.00000 0.00000 -0.00000 -0.00000 -0.01220 D11 3.13326 0.00000 0.00000 0.00000 0.00000 3.13326 D12 -0.01356 -0.00000 0.00000 -0.00000 -0.00000 -0.01356 D13 -3.03123 -0.00000 0.00000 -0.00000 -0.00000 -3.03123 D14 0.00622 0.00000 0.00000 0.00000 0.00000 0.00622 D15 -3.12541 0.00000 0.00000 0.00000 0.00000 -3.12541 D16 0.01714 0.00000 0.00000 0.00000 0.00000 0.01714 D17 -3.12809 0.00000 0.00000 0.00000 0.00000 -3.12809 D18 3.02095 0.00000 0.00000 0.00000 0.00000 3.02095 D19 -0.12428 -0.00000 0.00000 -0.00000 -0.00000 -0.12428 D20 1.72313 -0.00000 0.00000 -0.00000 -0.00000 1.72313 D21 -0.39432 -0.00000 0.00000 -0.00000 -0.00000 -0.39432 D22 -2.47397 -0.00000 0.00000 -0.00000 -0.00000 -2.47397 D23 -1.26776 0.00000 0.00000 0.00000 0.00000 -1.26776 D24 2.89797 0.00000 0.00000 0.00000 0.00000 2.89797 D25 0.81832 -0.00000 0.00000 0.00000 0.00000 0.81832 D26 0.01982 -0.00000 0.00000 -0.00000 -0.00000 0.01982 D27 -3.06711 -0.00000 0.00000 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-3.12128 D64 0.06181 -0.00000 0.00000 -0.00000 -0.00000 0.06181 D65 0.06215 0.00000 0.00000 0.00000 0.00000 0.06215 D66 -3.03794 0.00000 0.00000 0.00000 0.00000 -3.03794 D67 -0.03000 -0.00000 0.00000 -0.00000 -0.00000 -0.03000 D68 3.06808 -0.00000 0.00000 -0.00000 -0.00000 3.06808 D69 3.05150 -0.00000 0.00000 0.00000 0.00000 3.05150 D70 -0.02539 -0.00000 0.00000 -0.00000 -0.00000 -0.02539 D71 0.03531 0.00000 0.00000 0.00000 0.00000 0.03531 D72 3.11515 0.00000 0.00000 0.00000 0.00000 3.11515 D73 -3.08291 0.00000 0.00000 -0.00000 -0.00000 -3.08291 D74 -0.00307 -0.00000 0.00000 -0.00000 -0.00000 -0.00307 D75 0.00498 0.00000 0.00000 0.00000 0.00000 0.00498 D76 3.13993 0.00000 0.00000 0.00000 0.00000 3.13993 D77 -3.12604 0.00000 0.00000 -0.00000 -0.00000 -3.12604 D78 0.00891 -0.00000 0.00000 -0.00000 -0.00000 0.00891 D79 -3.09051 -0.00000 0.00000 -0.00000 -0.00000 -3.09051 D80 0.04843 -0.00000 0.00000 -0.00000 -0.00000 0.04843 D81 0.05806 0.00000 0.00000 -0.00000 -0.00000 0.05806 D82 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0.00000 0.00000 0.00000 -3.14124 D101 3.14056 -0.00000 0.00000 -0.00000 -0.00000 3.14056 D102 -0.00099 -0.00000 0.00000 -0.00000 -0.00000 -0.00099 D103 0.00071 -0.00000 0.00000 -0.00000 -0.00000 0.00071 D104 -3.14112 0.00000 0.00000 0.00000 0.00000 -3.14112 D105 -3.14093 -0.00000 0.00000 -0.00000 -0.00000 -3.14093 D106 0.00043 0.00000 0.00000 0.00000 0.00000 0.00043 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000007 0.000006 NO RMS Displacement 0.000001 0.000004 YES Predicted change in Energy=-4.178845D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.182399 5.355488 7.776792 2 9 0 0.038833 7.365499 1.075612 3 9 0 2.833901 10.168707 4.824937 4 8 0 2.572594 5.935361 5.053807 5 1 0 1.622451 5.756038 5.051798 6 7 0 4.939690 6.172364 1.644103 7 7 0 4.794105 8.217119 2.632747 8 7 0 4.642336 7.222619 3.550568 9 7 0 1.776938 7.735733 8.788361 10 7 0 0.072894 9.101877 16.076990 11 6 0 4.972545 7.526756 1.516100 12 6 0 4.719950 6.020906 2.938770 13 6 0 4.284170 7.530513 4.913718 14 6 0 2.765727 7.335396 5.158737 15 6 0 1.975168 8.100096 4.050431 16 6 0 1.292995 7.382883 3.065884 17 6 0 0.697770 8.071911 2.017744 18 6 0 0.722575 9.466385 1.942445 19 6 0 1.426248 10.151189 2.909176 20 6 0 2.050268 9.487341 3.930010 21 6 0 2.376687 7.854256 6.485226 22 6 0 2.092167 7.134679 7.628820 23 6 0 1.809798 5.510745 9.419601 24 6 0 1.629130 6.850540 9.788582 25 6 0 1.295982 7.313406 11.138549 26 6 0 1.194775 6.420071 12.215340 27 6 0 0.880210 6.874231 13.484943 28 6 0 0.660181 8.243317 13.701187 29 6 0 0.760213 9.145855 12.630460 30 6 0 1.075258 8.680511 11.365722 31 6 0 0.337469 8.715242 15.006234 32 1 0 5.142187 8.025142 0.571595 33 1 0 4.614066 5.090446 3.477233 34 1 0 1.262218 6.300136 3.068462 35 1 0 0.157576 9.959102 1.152858 36 1 0 2.322633 8.932054 6.597200 37 1 0 1.728339 4.632217 10.045168 38 1 0 1.366951 5.358739 12.068344 39 1 0 0.804673 6.178579 14.313397 40 1 0 0.590061 10.203579 12.799998 41 1 0 1.155185 9.370086 10.532583 42 1 0 4.570760 8.562440 5.107899 43 1 0 4.824928 6.866443 5.592869 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.317159 0.000000 3 F 5.683746 5.452322 0.000000 4 O 2.811254 4.928618 4.247573 0.000000 5 H 2.810618 4.572555 4.581563 0.966920 0.000000 6 N 6.773463 5.075938 5.524745 4.157571 4.773865 7 N 6.439809 5.075681 3.529418 4.000383 4.687016 8 N 5.234351 5.228581 3.684276 2.863667 3.677533 9 N 2.617869 7.914832 4.769199 4.221528 4.231425 10 N 9.347660 15.101573 11.634861 11.738224 11.625431 11 C 7.189963 4.955961 4.743638 4.561543 5.182637 12 C 5.503490 5.214609 4.931436 3.015267 3.758929 13 C 4.164777 5.725484 3.011847 2.343849 3.201964 14 C 3.333844 4.910067 2.853720 1.417184 1.952662 15 C 4.632665 3.624718 2.369901 2.459626 2.573277 16 C 5.205192 2.352532 3.637234 2.772099 2.588246 17 C 6.538325 1.349381 4.103650 4.159025 3.927312 18 C 7.284927 2.373315 3.641389 5.056805 4.923873 19 C 6.874896 3.612056 2.377380 4.866905 4.893534 20 C 5.646892 4.086034 1.370851 3.761955 3.919701 21 C 2.819526 5.913406 2.884838 2.401978 2.650680 22 C 1.787612 6.871244 4.197291 2.880949 2.960123 23 C 1.691673 8.729179 6.622411 4.452225 4.378695 24 C 2.566824 8.871869 6.090933 4.913834 4.861595 25 C 3.990061 10.141293 7.097861 6.368110 6.291305 26 C 4.670059 11.239376 8.447311 7.308959 7.206954 27 C 6.048576 12.447520 9.469223 8.650416 8.539275 28 C 6.764256 12.671297 9.339165 9.152112 9.051213 29 C 6.320411 11.713435 8.140798 8.426011 8.346882 30 C 5.016170 10.425440 6.934653 7.044014 6.979800 31 C 8.182698 13.999043 10.583172 10.572337 10.464170 32 H 8.234212 5.170434 5.292823 5.573169 6.132666 33 H 4.946661 5.645919 5.547434 2.714235 3.445581 34 H 4.889526 2.569653 4.530036 2.406604 2.087925 35 H 8.316831 2.597469 4.548716 6.102476 5.917207 36 H 3.768677 6.177197 2.220725 3.380046 3.600777 37 H 2.423803 9.527759 7.689330 5.227297 5.119368 38 H 4.368340 11.253050 8.817861 7.140714 7.032429 39 H 6.730736 13.312934 10.491413 9.429989 9.307229 40 H 7.160456 12.075586 8.284783 9.063752 8.993389 41 H 4.976601 9.731336 6.002758 6.619922 6.581693 42 H 4.807473 6.183071 2.382611 3.301081 4.070819 43 H 3.746394 6.600104 3.931775 2.496099 3.432436 6 7 8 9 10 6 N 0.000000 7 N 2.275881 0.000000 8 N 2.196830 1.361786 0.000000 9 N 7.967907 6.872162 5.992350 0.000000 10 N 15.510512 14.276565 13.465610 7.608826 0.000000 11 C 1.360824 1.324893 2.083410 7.946153 15.443675 12 C 1.321888 2.218672 1.350716 6.769022 14.272363 13 C 3.600647 2.436040 1.442657 4.619652 12.034230 14 C 4.293182 3.357437 2.473982 3.783139 11.383324 15 C 4.277260 3.157519 2.851949 4.756052 12.217215 16 C 4.096975 3.625097 3.388021 5.753733 13.180761 17 C 4.662807 4.144788 4.316300 6.864318 14.110765 18 C 5.359444 4.314457 4.794275 7.139566 14.154163 19 C 5.456715 3.893520 4.396719 6.365707 13.278703 20 C 4.956127 3.290136 3.462912 5.171693 12.312908 21 C 5.730115 4.562585 3.760897 2.382892 9.943136 22 C 6.697109 5.782119 4.810741 1.343566 8.906116 23 C 8.407873 7.892524 6.737902 2.313031 7.761050 24 C 8.817724 7.942958 6.937627 1.343821 6.858168 25 C 10.233429 9.241332 8.293598 2.435788 5.392845 26 C 11.217700 10.392818 9.359916 3.716728 4.833533 27 C 12.537045 11.614305 10.628583 4.858415 3.511819 28 C 12.960568 11.815261 10.951459 5.063660 2.593545 29 C 12.124756 10.820772 10.060524 4.217096 3.514671 30 C 10.757997 9.503126 8.713560 2.833329 4.835114 31 C 14.359429 13.161037 12.328506 6.457047 1.168763 32 H 2.150364 2.099134 3.125408 8.883912 16.348528 33 H 2.153357 3.243711 2.133621 6.576847 13.980976 34 H 3.945748 4.042140 3.536749 5.919723 13.359867 35 H 6.119585 5.169330 5.774983 8.115825 14.948971 36 H 6.244841 4.726118 4.193466 2.555416 9.744567 37 H 9.124841 8.786036 7.575050 3.348692 7.687733 38 H 11.049491 10.437731 9.314220 4.071423 5.635150 39 H 13.327018 12.510347 11.474151 5.822031 3.491624 40 H 12.634237 11.180027 10.528960 4.857177 3.495695 41 H 10.176098 8.773738 8.094465 2.469818 5.655417 42 H 4.224506 2.509085 2.055608 4.694112 11.867719 43 H 4.010943 3.253859 2.081152 4.500787 11.725860 11 12 13 14 15 11 C 0.000000 12 C 2.086955 0.000000 13 C 3.466653 2.523735 0.000000 14 C 4.263270 3.236530 1.550411 0.000000 15 C 3.966840 3.618377 2.530054 1.561438 0.000000 16 C 3.995200 3.689873 3.519007 2.559537 1.396098 17 C 4.338495 4.607911 4.641340 3.832066 2.400908 18 C 4.691074 5.370568 5.026034 4.365789 2.807016 19 C 4.626504 5.282859 4.365071 3.844921 2.410552 20 C 4.267383 4.486194 3.128445 2.579247 1.394485 21 C 5.615866 4.629191 2.492577 1.476530 2.479895 22 C 6.768726 5.490201 3.511886 2.568128 3.708178 23 C 8.748291 7.122528 5.523129 4.732664 5.963226 24 C 8.948164 7.560515 5.592486 4.791910 5.882814 25 C 10.303114 8.979448 6.908323 6.157823 7.163909 26 C 11.400440 9.931815 8.005694 7.287068 8.372409 27 C 12.665946 11.255822 9.245732 8.549477 9.576623 28 C 12.945512 11.715394 9.532104 8.844834 9.740985 29 C 11.995592 10.925826 8.635723 7.945218 8.728495 30 C 10.655283 9.558807 7.297120 6.572190 7.393254 31 C 14.313634 13.118280 10.901326 10.235897 11.094596 32 H 1.081322 3.130298 4.453637 5.212023 4.705096 33 H 3.148040 1.080236 2.850657 3.359109 4.043554 34 H 4.204872 3.471412 3.748465 2.775167 2.170811 35 H 5.406679 6.286027 6.088587 5.452830 3.893004 36 H 5.900379 5.254143 2.940417 2.194270 2.701650 37 H 9.573308 7.834480 6.423720 5.679838 6.929934 38 H 11.360038 9.748343 8.025924 7.321641 8.495405 39 H 13.526253 12.030643 10.113782 9.433544 10.506700 40 H 12.397496 11.480181 9.109618 8.446825 9.104838 41 H 9.963286 9.032749 6.689262 5.967581 6.656090 42 H 3.759666 3.344663 1.088445 2.183201 2.840615 43 H 4.132535 2.787506 1.093003 2.156084 3.467296 16 17 18 19 20 16 C 0.000000 17 C 1.388398 0.000000 18 C 2.434846 1.396726 0.000000 19 C 2.775939 2.376706 1.377927 0.000000 20 C 2.397691 2.736687 2.390319 1.368283 0.000000 21 C 3.617801 4.777502 5.096264 4.355155 3.050024 22 C 4.639037 5.857211 6.296626 5.640729 4.383830 23 C 6.643922 7.910983 8.528599 8.004153 6.782827 24 C 6.752114 7.921180 8.320237 7.632933 6.438396 25 C 8.072964 9.171819 9.462158 8.705892 7.566899 26 C 9.200500 10.342464 10.725455 10.028934 8.876188 27 C 10.439632 11.531018 11.831035 11.085282 9.974674 28 C 10.688801 11.684760 11.822343 10.986098 9.947655 29 C 9.740279 10.667098 10.692886 9.795798 8.802197 30 C 8.403485 9.375371 9.462565 8.590650 7.542641 31 C 12.052392 13.009402 13.091031 12.230543 11.234436 32 H 4.631442 4.674011 4.846585 4.877763 4.793427 33 H 4.056352 5.133869 6.053769 6.007994 5.109868 34 H 1.083187 2.135835 3.403566 3.857835 3.394343 35 H 3.403785 2.145071 1.088780 2.175105 3.393733 36 H 3.991275 4.934717 4.951004 3.986391 2.737960 37 H 7.514392 8.793924 9.488670 9.026223 7.814795 38 H 9.227509 10.431858 10.946315 10.337382 9.151216 39 H 11.322338 12.441029 12.800658 12.092321 10.968780 40 H 10.158908 10.991479 10.883358 9.926244 9.017865 41 H 7.727843 8.625368 8.601563 7.668111 6.663999 42 H 4.037935 4.978928 5.064162 4.152886 2.931849 43 H 4.373433 5.591789 6.075738 5.435328 4.163285 21 22 23 24 25 21 C 0.000000 22 C 1.380778 0.000000 23 C 3.797888 2.433883 0.000000 24 C 3.532484 2.227040 1.401370 0.000000 25 C 4.807687 3.603338 2.543300 1.465484 0.000000 26 C 6.023953 4.727805 3.003546 2.502624 1.402772 27 C 7.224675 5.985888 4.387509 3.771542 2.423078 28 C 7.427506 6.336663 5.207739 4.264642 2.799302 29 C 6.484220 5.552957 4.962385 3.754965 2.422956 30 C 5.118169 4.169908 3.791352 2.478496 1.403319 31 C 8.803822 7.746184 6.606589 5.689410 4.224083 32 H 6.530561 7.739507 9.783364 9.933484 11.267669 33 H 4.657524 5.270155 6.584246 7.200062 8.639848 34 H 3.915559 4.709792 6.423391 6.752598 8.133520 35 H 6.147275 7.325169 9.531881 9.295395 10.392772 36 H 1.084947 2.085165 4.464784 3.872798 4.929288 37 H 4.845108 3.497631 1.081565 2.235316 2.927659 38 H 6.198256 4.836246 2.689807 2.737065 2.165705 39 H 8.158393 6.874251 5.040388 4.648140 3.407180 40 H 6.970487 6.198028 5.910798 4.625058 3.407615 41 H 4.491203 3.782436 4.069614 2.669509 2.148710 42 H 2.685612 3.812738 5.960413 5.787278 6.975170 43 H 2.786748 3.418338 5.056956 5.274219 6.588460 26 27 28 29 30 26 C 0.000000 27 C 1.384595 0.000000 28 C 2.412002 1.403413 0.000000 29 C 2.791248 2.429983 1.403937 0.000000 30 C 2.417793 2.791378 2.412017 1.383965 0.000000 31 C 3.713740 2.449125 1.424782 2.451212 3.714682 32 H 12.398997 13.647110 13.875236 12.879205 11.553467 33 H 9.477023 10.829489 11.406271 10.727538 9.361623 34 H 9.147913 10.439281 10.825583 9.989090 8.633983 35 H 11.661005 12.732595 12.675058 11.522148 10.333419 36 H 6.256646 7.331864 7.328352 6.235952 4.935385 37 H 2.861951 4.192613 5.248569 5.290929 4.308023 38 H 1.085209 2.130818 3.389172 3.876384 3.407776 39 H 2.147635 1.084423 2.158430 3.411595 3.875780 40 H 3.875878 3.411436 2.158631 1.084654 2.147626 41 H 3.396444 3.875737 3.399219 2.146479 1.084446 42 H 8.154921 9.308334 9.446643 8.452785 7.168879 43 H 7.565341 8.823021 9.218770 8.440694 7.118757 31 32 33 34 35 31 C 0.000000 32 H 15.228931 0.000000 33 H 12.819761 4.163422 0.000000 34 H 12.214675 4.925865 3.586827 0.000000 35 H 13.910269 5.378142 6.997631 4.275255 0.000000 36 H 8.642901 6.714185 5.453696 4.528075 5.948375 37 H 6.574023 10.626141 7.188543 7.188438 10.484092 38 H 4.577897 12.391019 9.188195 9.049590 11.906880 39 H 2.670761 14.527936 11.537675 11.254896 13.708059 40 H 2.673280 13.228805 11.368847 10.506734 11.657731 41 H 4.594674 10.813248 8.947465 8.071502 9.451001 42 H 10.766668 4.603615 3.836103 4.497085 6.088449 43 H 10.590882 5.162986 2.770296 4.402981 7.145797 36 37 38 39 40 36 H 0.000000 37 H 5.543489 0.000000 38 H 6.604191 2.179835 0.000000 39 H 8.332198 4.632728 2.455311 0.000000 40 H 6.564548 6.318611 4.960983 4.305469 0.000000 41 H 4.128202 4.797237 4.300502 4.960155 2.480977 42 H 2.721894 6.921173 8.305173 10.227776 8.815196 43 H 3.396603 5.865458 7.494169 9.627212 9.000738 41 42 43 41 H 0.000000 42 H 6.461087 0.000000 43 H 6.643495 1.782191 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): 0.3451951 0.0570175 0.0542885 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 2809.5249547739 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 : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ 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-32963.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 1.000000 -0.000000 -0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37044588. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1643. Iteration 1 A*A^-1 deviation from orthogonality is 2.13D-15 for 1744 564. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1643. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2450 2010. Error on total polarization charges = 0.00866 SCF Done: E(RM06L) = -1754.61364903 A.U. after 4 cycles NFock= 4 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 -0.000000647 0.000000252 0.000000636 2 9 0.000001937 -0.000001303 -0.000000695 3 9 0.000001108 -0.000000654 -0.000000451 4 8 0.000000353 -0.000000549 0.000000607 5 1 0.000000380 -0.000000428 0.000000308 6 7 0.000001543 -0.000001854 0.000001346 7 7 0.000001623 -0.000001520 0.000000727 8 7 0.000001042 -0.000001296 0.000000889 9 7 -0.000000611 0.000000535 -0.000000181 10 7 -0.000002893 0.000002804 -0.000001131 11 6 0.000001798 -0.000001875 0.000000992 12 6 0.000001190 -0.000001493 0.000001317 13 6 0.000000664 -0.000000846 0.000000749 14 6 0.000000520 -0.000000557 0.000000311 15 6 0.000001078 -0.000000776 -0.000000173 16 6 0.000001288 -0.000000923 -0.000000221 17 6 0.000001725 -0.000001121 -0.000000618 18 6 0.000001940 -0.000001214 -0.000001049 19 6 0.000001769 -0.000000769 -0.000000928 20 6 0.000001282 -0.000000896 -0.000000546 21 6 0.000000172 -0.000000165 0.000000042 22 6 -0.000000295 0.000000221 0.000000066 23 6 -0.000001138 0.000000726 0.000000408 24 6 -0.000001099 0.000000912 -0.000000007 25 6 -0.000001482 0.000001282 -0.000000218 26 6 -0.000001979 0.000001583 -0.000000013 27 6 -0.000002345 0.000001987 -0.000000236 28 6 -0.000002213 0.000002070 -0.000000694 29 6 -0.000001717 0.000001765 -0.000000896 30 6 -0.000001353 0.000001376 -0.000000670 31 6 -0.000002589 0.000002475 -0.000000930 32 1 0.000002222 -0.000002164 0.000000896 33 1 0.000000802 -0.000001293 0.000001510 34 1 0.000001114 -0.000000913 0.000000047 35 1 0.000002303 -0.000001258 -0.000001344 36 1 0.000000310 -0.000000141 -0.000000318 37 1 -0.000001505 0.000000924 0.000000652 38 1 -0.000002088 0.000001529 0.000000337 39 1 -0.000002729 0.000002221 -0.000000084 40 1 -0.000001615 0.000001831 -0.000001250 41 1 -0.000000970 0.000001131 -0.000000821 42 1 0.000000761 -0.000000867 0.000000549 43 1 0.000000346 -0.000000752 0.000001083 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002893 RMS 0.000001257 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000131 RMS 0.000000020 Search for a local minimum. Step number 28 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 28 Trust test= 0.00D+00 RLast= 5.91D-06 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 0 -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 --- 0.00199 0.00433 0.00627 0.00949 0.01136 Eigenvalues --- 0.01264 0.01524 0.01571 0.01643 0.01800 Eigenvalues --- 0.01809 0.01832 0.02003 0.02041 0.02047 Eigenvalues --- 0.02093 0.02119 0.02127 0.02129 0.02170 Eigenvalues --- 0.02173 0.02194 0.02206 0.02212 0.02234 Eigenvalues --- 0.02262 0.02295 0.02346 0.02448 0.02464 Eigenvalues --- 0.02489 0.03371 0.03830 0.04600 0.05210 Eigenvalues --- 0.05538 0.06529 0.06839 0.07080 0.07397 Eigenvalues --- 0.08462 0.08573 0.09219 0.12714 0.13692 Eigenvalues --- 0.15098 0.15758 0.15880 0.15970 0.15996 Eigenvalues --- 0.16004 0.16007 0.16013 0.16037 0.16233 Eigenvalues --- 0.16316 0.17671 0.20367 0.21280 0.22077 Eigenvalues --- 0.22926 0.23152 0.23374 0.23624 0.23828 Eigenvalues --- 0.24001 0.24315 0.24669 0.24867 0.24984 Eigenvalues --- 0.25003 0.25279 0.25399 0.25975 0.26083 Eigenvalues --- 0.26556 0.31059 0.32241 0.33476 0.34147 Eigenvalues --- 0.34271 0.34629 0.34853 0.35031 0.35096 Eigenvalues --- 0.35145 0.35188 0.35287 0.35471 0.35662 Eigenvalues --- 0.35821 0.36185 0.36717 0.37868 0.39728 Eigenvalues --- 0.40367 0.41386 0.41654 0.42014 0.42313 Eigenvalues --- 0.43330 0.43996 0.44691 0.44849 0.45350 Eigenvalues --- 0.45821 0.46407 0.46714 0.46770 0.48888 Eigenvalues --- 0.49171 0.51047 0.51125 0.51414 0.52403 Eigenvalues --- 0.53265 0.54571 0.54927 0.55114 0.56266 Eigenvalues --- 0.58984 0.65564 1.22456 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 28 27 26 25 24 23 22 21 20 19 RFO step: Lambda=-3.15172588D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.98812737D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000078 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.37810 -0.00000 0.00000 -0.00000 -0.00000 3.37810 R2 3.19680 -0.00000 0.00000 -0.00000 -0.00000 3.19680 R3 2.54996 0.00000 0.00000 0.00000 0.00000 2.54996 R4 2.59053 0.00000 0.00000 0.00000 0.00000 2.59053 R5 1.82721 -0.00000 0.00000 -0.00000 -0.00000 1.82721 R6 2.67809 -0.00000 0.00000 -0.00000 -0.00000 2.67809 R7 2.57158 0.00000 0.00000 0.00000 0.00000 2.57158 R8 2.49801 -0.00000 0.00000 -0.00000 -0.00000 2.49801 R9 2.57340 0.00000 0.00000 0.00000 0.00000 2.57340 R10 2.50369 -0.00000 0.00000 -0.00000 -0.00000 2.50369 R11 2.55248 -0.00000 0.00000 -0.00000 -0.00000 2.55248 R12 2.72623 0.00000 0.00000 0.00000 0.00000 2.72623 R13 2.53897 -0.00000 0.00000 -0.00000 -0.00000 2.53897 R14 2.53945 -0.00000 0.00000 -0.00000 -0.00000 2.53945 R15 2.20864 -0.00000 0.00000 -0.00000 -0.00000 2.20864 R16 2.04340 0.00000 0.00000 -0.00000 -0.00000 2.04340 R17 2.04135 -0.00000 0.00000 -0.00000 -0.00000 2.04135 R18 2.92985 0.00000 0.00000 0.00000 0.00000 2.92985 R19 2.05686 -0.00000 0.00000 -0.00000 -0.00000 2.05686 R20 2.06548 -0.00000 0.00000 -0.00000 -0.00000 2.06548 R21 2.95069 -0.00000 0.00000 -0.00000 -0.00000 2.95069 R22 2.79024 -0.00000 0.00000 -0.00000 -0.00000 2.79024 R23 2.63824 -0.00000 0.00000 -0.00000 -0.00000 2.63824 R24 2.63519 0.00000 0.00000 -0.00000 -0.00000 2.63519 R25 2.62369 0.00000 0.00000 0.00000 0.00000 2.62369 R26 2.04693 0.00000 0.00000 0.00000 0.00000 2.04693 R27 2.63943 0.00000 0.00000 0.00000 0.00000 2.63943 R28 2.60390 0.00000 0.00000 0.00000 0.00000 2.60390 R29 2.05750 0.00000 0.00000 0.00000 0.00000 2.05750 R30 2.58568 0.00000 0.00000 0.00000 0.00000 2.58568 R31 2.60929 -0.00000 0.00000 -0.00000 -0.00000 2.60929 R32 2.05025 -0.00000 0.00000 -0.00000 -0.00000 2.05025 R33 2.64821 0.00000 0.00000 0.00000 0.00000 2.64821 R34 2.04386 -0.00000 0.00000 -0.00000 -0.00000 2.04386 R35 2.76936 -0.00000 0.00000 -0.00000 -0.00000 2.76936 R36 2.65086 -0.00000 0.00000 -0.00000 -0.00000 2.65086 R37 2.65189 -0.00000 0.00000 -0.00000 -0.00000 2.65189 R38 2.61651 -0.00000 0.00000 0.00000 0.00000 2.61651 R39 2.05075 -0.00000 0.00000 -0.00000 -0.00000 2.05075 R40 2.65207 -0.00000 0.00000 -0.00000 -0.00000 2.65207 R41 2.04926 -0.00000 0.00000 -0.00000 -0.00000 2.04926 R42 2.65306 -0.00000 0.00000 -0.00000 -0.00000 2.65306 R43 2.69245 -0.00000 0.00000 -0.00000 -0.00000 2.69245 R44 2.61532 -0.00000 0.00000 -0.00000 -0.00000 2.61532 R45 2.04970 -0.00000 0.00000 -0.00000 -0.00000 2.04970 R46 2.04931 -0.00000 0.00000 -0.00000 -0.00000 2.04931 A1 1.54872 -0.00000 0.00000 -0.00000 -0.00000 1.54872 A2 1.89366 0.00000 0.00000 0.00000 0.00000 1.89366 A3 1.78255 0.00000 0.00000 0.00000 0.00000 1.78255 A4 1.77473 -0.00000 0.00000 -0.00000 -0.00000 1.77473 A5 1.91564 0.00000 0.00000 0.00000 0.00000 1.91564 A6 2.10441 -0.00000 0.00000 -0.00000 -0.00000 2.10441 A7 2.25509 -0.00000 0.00000 -0.00000 -0.00000 2.25509 A8 1.95356 -0.00000 0.00000 -0.00000 -0.00000 1.95356 A9 2.02203 0.00000 0.00000 0.00000 0.00000 2.02203 A10 2.14680 -0.00000 0.00000 0.00000 0.00000 2.14680 A11 2.11431 -0.00000 0.00000 -0.00000 -0.00000 2.11431 A12 1.92968 -0.00000 0.00000 -0.00000 -0.00000 1.92968 A13 2.21829 0.00000 0.00000 0.00000 0.00000 2.21829 A14 2.13521 0.00000 0.00000 0.00000 0.00000 2.13521 A15 1.94509 0.00000 0.00000 0.00000 0.00000 1.94509 A16 1.88130 -0.00000 0.00000 -0.00000 -0.00000 1.88130 A17 1.91200 -0.00000 0.00000 -0.00000 -0.00000 1.91200 A18 1.92729 -0.00000 0.00000 0.00000 0.00000 1.92729 A19 1.88587 -0.00000 0.00000 0.00000 0.00000 1.88587 A20 1.91229 0.00000 0.00000 -0.00000 -0.00000 1.91229 A21 1.81944 0.00000 0.00000 0.00000 0.00000 1.81944 A22 1.94149 -0.00000 0.00000 -0.00000 -0.00000 1.94149 A23 1.95817 0.00000 0.00000 -0.00000 -0.00000 1.95817 A24 1.89870 0.00000 0.00000 0.00000 0.00000 1.89870 A25 1.93457 -0.00000 0.00000 -0.00000 -0.00000 1.93457 A26 1.90940 -0.00000 0.00000 -0.00000 -0.00000 1.90940 A27 2.09020 -0.00000 0.00000 0.00000 0.00000 2.09020 A28 2.11908 0.00000 0.00000 0.00000 0.00000 2.11908 A29 2.06744 0.00000 0.00000 -0.00000 -0.00000 2.06744 A30 2.07935 0.00000 0.00000 -0.00000 -0.00000 2.07935 A31 2.12436 -0.00000 0.00000 0.00000 0.00000 2.12436 A32 2.07795 -0.00000 0.00000 0.00000 0.00000 2.07795 A33 2.06762 -0.00000 0.00000 -0.00000 -0.00000 2.06762 A34 2.08713 0.00000 0.00000 0.00000 0.00000 2.08713 A35 2.12770 0.00000 0.00000 0.00000 0.00000 2.12770 A36 2.05717 0.00000 0.00000 0.00000 0.00000 2.05717 A37 2.07338 -0.00000 0.00000 -0.00000 -0.00000 2.07338 A38 2.15183 -0.00000 0.00000 -0.00000 -0.00000 2.15183 A39 2.11205 -0.00000 0.00000 -0.00000 -0.00000 2.11205 A40 2.05881 -0.00000 0.00000 -0.00000 -0.00000 2.05881 A41 2.10204 -0.00000 0.00000 -0.00000 -0.00000 2.10204 A42 2.12059 0.00000 0.00000 0.00000 0.00000 2.12060 A43 2.23347 -0.00000 0.00000 -0.00000 -0.00000 2.23347 A44 2.04310 0.00000 0.00000 -0.00000 -0.00000 2.04310 A45 2.00640 0.00000 0.00000 0.00000 0.00000 2.00640 A46 1.96671 0.00000 0.00000 0.00000 0.00000 1.96671 A47 2.18565 -0.00000 0.00000 0.00000 0.00000 2.18565 A48 2.12939 -0.00000 0.00000 -0.00000 -0.00000 2.12939 A49 1.95178 0.00000 0.00000 0.00000 0.00000 1.95178 A50 2.09870 -0.00000 0.00000 -0.00000 -0.00000 2.09870 A51 2.23266 -0.00000 0.00000 -0.00000 -0.00000 2.23266 A52 2.00381 -0.00000 0.00000 -0.00000 -0.00000 2.00381 A53 2.09739 0.00000 0.00000 0.00000 0.00000 2.09739 A54 2.18196 -0.00000 0.00000 -0.00000 -0.00000 2.18196 A55 2.12042 -0.00000 0.00000 -0.00000 -0.00000 2.12042 A56 2.08584 0.00000 0.00000 -0.00000 -0.00000 2.08584 A57 2.07692 0.00000 0.00000 0.00000 0.00000 2.07692 A58 2.10757 -0.00000 0.00000 -0.00000 -0.00000 2.10757 A59 2.10296 0.00000 0.00000 0.00000 0.00000 2.10296 A60 2.07264 0.00000 0.00000 -0.00000 -0.00000 2.07264 A61 2.09081 -0.00000 0.00000 -0.00000 -0.00000 2.09081 A62 2.10124 -0.00000 0.00000 -0.00000 -0.00000 2.10124 A63 2.09113 0.00000 0.00000 0.00000 0.00000 2.09113 A64 2.09261 0.00000 0.00000 0.00000 0.00000 2.09261 A65 2.09413 -0.00000 0.00000 -0.00000 -0.00000 2.09413 A66 2.09644 -0.00000 0.00000 -0.00000 -0.00000 2.09644 A67 2.09096 0.00000 0.00000 -0.00000 -0.00000 2.09096 A68 2.09038 0.00000 0.00000 0.00000 0.00000 2.09038 A69 2.10185 -0.00000 0.00000 -0.00000 -0.00000 2.10185 A70 2.10750 -0.00000 0.00000 -0.00000 -0.00000 2.10750 A71 2.07545 0.00000 0.00000 0.00000 0.00000 2.07545 A72 2.10023 0.00000 0.00000 -0.00000 -0.00000 2.10023 A73 3.14113 -0.00000 0.00000 -0.00000 -0.00000 3.14113 A74 3.14173 0.00000 0.00000 0.00000 0.00000 3.14173 D1 -0.01439 -0.00000 0.00000 -0.00000 -0.00000 -0.01439 D2 3.07045 -0.00000 0.00000 -0.00000 -0.00000 3.07045 D3 0.00516 0.00000 0.00000 0.00000 0.00000 0.00516 D4 3.13710 0.00000 0.00000 0.00000 0.00000 3.13710 D5 -2.98086 -0.00000 0.00000 0.00000 0.00000 -2.98086 D6 -0.93750 0.00000 0.00000 0.00000 0.00000 -0.93750 D7 1.20786 0.00000 0.00000 0.00000 0.00000 1.20786 D8 0.00353 -0.00000 0.00000 -0.00000 -0.00000 0.00353 D9 3.13495 -0.00000 0.00000 -0.00000 -0.00000 3.13495 D10 -0.01220 0.00000 0.00000 0.00000 0.00000 -0.01220 D11 3.13326 -0.00000 0.00000 -0.00000 -0.00000 3.13326 D12 -0.01356 0.00000 0.00000 0.00000 0.00000 -0.01356 D13 -3.03123 0.00000 0.00000 0.00000 0.00000 -3.03123 D14 0.00622 -0.00000 0.00000 -0.00000 -0.00000 0.00622 D15 -3.12541 -0.00000 0.00000 -0.00000 -0.00000 -3.12541 D16 0.01714 -0.00000 0.00000 -0.00000 -0.00000 0.01714 D17 -3.12809 -0.00000 0.00000 -0.00000 -0.00000 -3.12809 D18 3.02095 -0.00000 0.00000 -0.00000 -0.00000 3.02095 D19 -0.12428 0.00000 0.00000 0.00000 0.00000 -0.12428 D20 1.72313 0.00000 0.00000 0.00000 0.00000 1.72313 D21 -0.39432 0.00000 0.00000 0.00000 0.00000 -0.39432 D22 -2.47397 0.00000 0.00000 0.00000 0.00000 -2.47397 D23 -1.26776 -0.00000 0.00000 -0.00000 -0.00000 -1.26776 D24 2.89797 -0.00000 0.00000 -0.00000 -0.00000 2.89797 D25 0.81832 0.00000 0.00000 -0.00000 -0.00000 0.81832 D26 0.01982 0.00000 0.00000 0.00000 0.00000 0.01982 D27 -3.06711 0.00000 0.00000 0.00000 0.00000 -3.06711 D28 -0.01619 0.00000 0.00000 0.00000 0.00000 -0.01619 D29 3.13169 -0.00000 0.00000 0.00000 0.00000 3.13169 D30 1.18803 0.00000 0.00000 0.00000 0.00000 1.18803 D31 -0.88475 0.00000 0.00000 0.00000 0.00000 -0.88475 D32 -2.98487 0.00000 0.00000 0.00000 0.00000 -2.98487 D33 -3.00471 0.00000 0.00000 0.00000 0.00000 -3.00471 D34 1.20570 0.00000 0.00000 0.00000 0.00000 1.20570 D35 -0.89442 0.00000 0.00000 0.00000 0.00000 -0.89442 D36 -0.91349 0.00000 0.00000 0.00000 0.00000 -0.91349 D37 -2.98627 0.00000 0.00000 0.00000 0.00000 -2.98627 D38 1.19680 0.00000 0.00000 0.00000 0.00000 1.19680 D39 -0.08647 -0.00000 0.00000 -0.00000 -0.00000 -0.08647 D40 -3.10420 -0.00000 0.00000 -0.00000 -0.00000 -3.10420 D41 1.90799 0.00000 0.00000 0.00000 0.00000 1.90799 D42 -1.10974 0.00000 0.00000 -0.00000 -0.00000 -1.10974 D43 -2.25960 0.00000 0.00000 -0.00000 -0.00000 -2.25960 D44 1.00586 -0.00000 0.00000 -0.00000 -0.00000 1.00586 D45 0.20935 0.00000 0.00000 -0.00000 -0.00000 0.20935 D46 -2.95604 0.00000 0.00000 -0.00000 -0.00000 -2.95604 D47 -1.81674 0.00000 0.00000 -0.00000 -0.00000 -1.81674 D48 1.30105 0.00000 0.00000 -0.00000 -0.00000 1.30105 D49 2.37271 -0.00000 0.00000 -0.00000 -0.00000 2.37271 D50 -0.79268 -0.00000 0.00000 -0.00000 -0.00000 -0.79268 D51 -3.03895 -0.00000 0.00000 -0.00000 -0.00000 -3.03895 D52 0.04278 -0.00000 0.00000 -0.00000 -0.00000 0.04278 D53 -0.01757 0.00000 0.00000 0.00000 0.00000 -0.01757 D54 3.06415 0.00000 0.00000 0.00000 0.00000 3.06415 D55 -0.00968 -0.00000 0.00000 0.00000 0.00000 -0.00968 D56 3.06876 -0.00000 0.00000 0.00000 0.00000 3.06876 D57 -3.02897 -0.00000 0.00000 -0.00000 -0.00000 -3.02897 D58 0.04946 -0.00000 0.00000 -0.00000 -0.00000 0.04946 D59 -3.13850 -0.00000 0.00000 -0.00000 -0.00000 -3.13850 D60 -0.03830 0.00000 0.00000 0.00000 0.00000 -0.03830 D61 0.06135 -0.00000 0.00000 -0.00000 -0.00000 0.06134 D62 -3.12163 0.00000 0.00000 -0.00000 -0.00000 -3.12163 D63 -3.12128 0.00000 0.00000 0.00000 0.00000 -3.12128 D64 0.06181 0.00000 0.00000 0.00000 0.00000 0.06181 D65 0.06215 -0.00000 0.00000 -0.00000 -0.00000 0.06215 D66 -3.03794 -0.00000 0.00000 -0.00000 -0.00000 -3.03794 D67 -0.03000 0.00000 0.00000 0.00000 0.00000 -0.03000 D68 3.06808 0.00000 0.00000 0.00000 0.00000 3.06808 D69 3.05150 0.00000 0.00000 -0.00000 -0.00000 3.05150 D70 -0.02539 0.00000 0.00000 0.00000 0.00000 -0.02539 D71 0.03531 -0.00000 0.00000 -0.00000 -0.00000 0.03531 D72 3.11515 -0.00000 0.00000 -0.00000 -0.00000 3.11515 D73 -3.08291 -0.00000 0.00000 0.00000 0.00000 -3.08291 D74 -0.00307 0.00000 0.00000 -0.00000 -0.00000 -0.00307 D75 0.00498 -0.00000 0.00000 -0.00000 -0.00000 0.00498 D76 3.13993 -0.00000 0.00000 -0.00000 -0.00000 3.13993 D77 -3.12604 -0.00000 0.00000 0.00000 0.00000 -3.12604 D78 0.00891 0.00000 0.00000 0.00000 0.00000 0.00891 D79 -3.09051 0.00000 0.00000 0.00000 0.00000 -3.09051 D80 0.04843 0.00000 0.00000 0.00000 0.00000 0.04843 D81 0.05806 -0.00000 0.00000 0.00000 0.00000 0.05806 D82 -3.08619 -0.00000 0.00000 0.00000 0.00000 -3.08619 D83 3.14061 0.00000 0.00000 0.00000 0.00000 3.14061 D84 0.00433 0.00000 0.00000 0.00000 0.00000 0.00433 D85 0.00166 0.00000 0.00000 0.00000 0.00000 0.00166 D86 -3.13462 0.00000 0.00000 0.00000 0.00000 -3.13462 D87 -3.14068 -0.00000 0.00000 -0.00000 -0.00000 -3.14068 D88 0.00115 0.00000 0.00000 0.00000 0.00000 0.00115 D89 -0.00168 -0.00000 0.00000 -0.00000 -0.00000 -0.00168 D90 3.14015 0.00000 0.00000 0.00000 0.00000 3.14015 D91 -0.00067 0.00000 0.00000 0.00000 0.00000 -0.00067 D92 -3.14030 -0.00000 0.00000 -0.00000 -0.00000 -3.14030 D93 3.13570 0.00000 0.00000 -0.00000 -0.00000 3.13570 D94 -0.00393 -0.00000 0.00000 -0.00000 -0.00000 -0.00393 D95 -0.00032 -0.00000 0.00000 -0.00000 -0.00000 -0.00032 D96 -3.14058 -0.00000 0.00000 -0.00000 -0.00000 -3.14058 D97 3.13931 0.00000 0.00000 -0.00000 -0.00000 3.13931 D98 -0.00094 -0.00000 0.00000 -0.00000 -0.00000 -0.00094 D99 0.00030 0.00000 0.00000 0.00000 0.00000 0.00030 D100 -3.14124 -0.00000 0.00000 -0.00000 -0.00000 -3.14124 D101 3.14056 0.00000 0.00000 0.00000 0.00000 3.14056 D102 -0.00099 0.00000 0.00000 -0.00000 -0.00000 -0.00099 D103 0.00071 0.00000 0.00000 0.00000 0.00000 0.00071 D104 -3.14112 -0.00000 0.00000 -0.00000 -0.00000 -3.14112 D105 -3.14093 0.00000 0.00000 0.00000 0.00000 -3.14093 D106 0.00043 -0.00000 0.00000 -0.00000 -0.00000 0.00043 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000004 0.000006 YES RMS Displacement 0.000001 0.000004 YES Predicted change in Energy=-2.609777D-13 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,22) 1.7876 -DE/DX = 0.0 ! ! R2 R(1,23) 1.6917 -DE/DX = 0.0 ! ! R3 R(2,17) 1.3494 -DE/DX = 0.0 ! ! R4 R(3,20) 1.3709 -DE/DX = 0.0 ! ! R5 R(4,5) 0.9669 -DE/DX = 0.0 ! ! R6 R(4,14) 1.4172 -DE/DX = 0.0 ! ! R7 R(6,11) 1.3608 -DE/DX = 0.0 ! ! R8 R(6,12) 1.3219 -DE/DX = 0.0 ! ! R9 R(7,8) 1.3618 -DE/DX = 0.0 ! ! R10 R(7,11) 1.3249 -DE/DX = 0.0 ! ! R11 R(8,12) 1.3507 -DE/DX = 0.0 ! ! R12 R(8,13) 1.4427 -DE/DX = 0.0 ! ! R13 R(9,22) 1.3436 -DE/DX = 0.0 ! ! R14 R(9,24) 1.3438 -DE/DX = 0.0 ! ! R15 R(10,31) 1.1688 -DE/DX = 0.0 ! ! R16 R(11,32) 1.0813 -DE/DX = 0.0 ! ! R17 R(12,33) 1.0802 -DE/DX = 0.0 ! ! R18 R(13,14) 1.5504 -DE/DX = 0.0 ! ! R19 R(13,42) 1.0884 -DE/DX = 0.0 ! ! R20 R(13,43) 1.093 -DE/DX = 0.0 ! ! R21 R(14,15) 1.5614 -DE/DX = 0.0 ! ! R22 R(14,21) 1.4765 -DE/DX = 0.0 ! ! R23 R(15,16) 1.3961 -DE/DX = 0.0 ! ! R24 R(15,20) 1.3945 -DE/DX = 0.0 ! ! R25 R(16,17) 1.3884 -DE/DX = 0.0 ! ! R26 R(16,34) 1.0832 -DE/DX = 0.0 ! ! R27 R(17,18) 1.3967 -DE/DX = 0.0 ! ! R28 R(18,19) 1.3779 -DE/DX = 0.0 ! ! R29 R(18,35) 1.0888 -DE/DX = 0.0 ! ! R30 R(19,20) 1.3683 -DE/DX = 0.0 ! ! R31 R(21,22) 1.3808 -DE/DX = 0.0 ! ! R32 R(21,36) 1.0849 -DE/DX = 0.0 ! ! R33 R(23,24) 1.4014 -DE/DX = 0.0 ! ! R34 R(23,37) 1.0816 -DE/DX = 0.0 ! ! R35 R(24,25) 1.4655 -DE/DX = 0.0 ! ! R36 R(25,26) 1.4028 -DE/DX = 0.0 ! ! R37 R(25,30) 1.4033 -DE/DX = 0.0 ! ! R38 R(26,27) 1.3846 -DE/DX = 0.0 ! ! R39 R(26,38) 1.0852 -DE/DX = 0.0 ! ! R40 R(27,28) 1.4034 -DE/DX = 0.0 ! ! R41 R(27,39) 1.0844 -DE/DX = 0.0 ! ! R42 R(28,29) 1.4039 -DE/DX = 0.0 ! ! R43 R(28,31) 1.4248 -DE/DX = 0.0 ! ! R44 R(29,30) 1.384 -DE/DX = 0.0 ! ! R45 R(29,40) 1.0847 -DE/DX = 0.0 ! ! R46 R(30,41) 1.0844 -DE/DX = 0.0 ! ! A1 A(22,1,23) 88.7349 -DE/DX = 0.0 ! ! A2 A(5,4,14) 108.4986 -DE/DX = 0.0 ! ! A3 A(11,6,12) 102.1326 -DE/DX = 0.0 ! ! A4 A(8,7,11) 101.6845 -DE/DX = 0.0 ! ! A5 A(7,8,12) 109.7581 -DE/DX = 0.0 ! ! A6 A(7,8,13) 120.5738 -DE/DX = 0.0 ! ! A7 A(12,8,13) 129.2071 -DE/DX = 0.0 ! ! A8 A(22,9,24) 111.931 -DE/DX = 0.0 ! ! A9 A(6,11,7) 115.8539 -DE/DX = 0.0 ! ! A10 A(6,11,32) 123.0025 -DE/DX = 0.0 ! ! A11 A(7,11,32) 121.141 -DE/DX = 0.0 ! ! A12 A(6,12,8) 110.5626 -DE/DX = 0.0 ! ! A13 A(6,12,33) 127.0986 -DE/DX = 0.0 ! ! A14 A(8,12,33) 122.3384 -DE/DX = 0.0 ! ! A15 A(8,13,14) 111.4455 -DE/DX = 0.0 ! ! A16 A(8,13,42) 107.7907 -DE/DX = 0.0 ! ! A17 A(8,13,43) 109.5495 -DE/DX = 0.0 ! ! A18 A(14,13,42) 110.4257 -DE/DX = 0.0 ! ! A19 A(14,13,43) 108.0524 -DE/DX = 0.0 ! ! A20 A(42,13,43) 109.5663 -DE/DX = 0.0 ! ! A21 A(4,14,13) 104.2465 -DE/DX = 0.0 ! ! A22 A(4,14,15) 111.2392 -DE/DX = 0.0 ! ! A23 A(4,14,21) 112.1952 -DE/DX = 0.0 ! ! A24 A(13,14,15) 108.7873 -DE/DX = 0.0 ! ! A25 A(13,14,21) 110.8426 -DE/DX = 0.0 ! ! A26 A(15,14,21) 109.4006 -DE/DX = 0.0 ! ! A27 A(14,15,16) 119.7594 -DE/DX = 0.0 ! ! A28 A(14,15,20) 121.4145 -DE/DX = 0.0 ! ! A29 A(16,15,20) 118.4555 -DE/DX = 0.0 ! ! A30 A(15,16,17) 119.1381 -DE/DX = 0.0 ! ! A31 A(15,16,34) 121.717 -DE/DX = 0.0 ! ! A32 A(17,16,34) 119.0576 -DE/DX = 0.0 ! ! A33 A(2,17,16) 118.4658 -DE/DX = 0.0 ! ! A34 A(2,17,18) 119.5838 -DE/DX = 0.0 ! ! A35 A(16,17,18) 121.9083 -DE/DX = 0.0 ! ! A36 A(17,18,19) 117.8674 -DE/DX = 0.0 ! ! A37 A(17,18,35) 118.7959 -DE/DX = 0.0 ! ! A38 A(19,18,35) 123.291 -DE/DX = 0.0 ! ! A39 A(18,19,20) 121.0114 -DE/DX = 0.0 ! ! A40 A(3,20,15) 117.9609 -DE/DX = 0.0 ! ! A41 A(3,20,19) 120.4382 -DE/DX = 0.0 ! ! A42 A(15,20,19) 121.5011 -DE/DX = 0.0 ! ! A43 A(14,21,22) 127.9683 -DE/DX = 0.0 ! ! A44 A(14,21,36) 117.0608 -DE/DX = 0.0 ! ! A45 A(22,21,36) 114.9584 -DE/DX = 0.0 ! ! A46 A(1,22,9) 112.6844 -DE/DX = 0.0 ! ! A47 A(1,22,21) 125.2285 -DE/DX = 0.0 ! ! A48 A(9,22,21) 122.0051 -DE/DX = 0.0 ! ! A49 A(1,23,24) 111.8289 -DE/DX = 0.0 ! ! A50 A(1,23,37) 120.2467 -DE/DX = 0.0 ! ! A51 A(24,23,37) 127.9217 -DE/DX = 0.0 ! ! A52 A(9,24,23) 114.8101 -DE/DX = 0.0 ! ! A53 A(9,24,25) 120.1717 -DE/DX = 0.0 ! ! A54 A(23,24,25) 125.0171 -DE/DX = 0.0 ! ! A55 A(24,25,26) 121.4913 -DE/DX = 0.0 ! ! A56 A(24,25,30) 119.5098 -DE/DX = 0.0 ! ! A57 A(26,25,30) 118.9987 -DE/DX = 0.0 ! ! A58 A(25,26,27) 120.7551 -DE/DX = 0.0 ! ! A59 A(25,26,38) 120.4908 -DE/DX = 0.0 ! ! A60 A(27,26,38) 118.7535 -DE/DX = 0.0 ! ! A61 A(26,27,28) 119.7946 -DE/DX = 0.0 ! ! A62 A(26,27,39) 120.3924 -DE/DX = 0.0 ! ! A63 A(28,27,39) 119.8129 -DE/DX = 0.0 ! ! A64 A(27,28,29) 119.8977 -DE/DX = 0.0 ! ! A65 A(27,28,31) 119.9848 -DE/DX = 0.0 ! ! A66 A(29,28,31) 120.1174 -DE/DX = 0.0 ! ! A67 A(28,29,30) 119.8032 -DE/DX = 0.0 ! ! A68 A(28,29,40) 119.7697 -DE/DX = 0.0 ! ! A69 A(30,29,40) 120.4271 -DE/DX = 0.0 ! ! A70 A(25,30,29) 120.7507 -DE/DX = 0.0 ! ! A71 A(25,30,41) 118.9147 -DE/DX = 0.0 ! ! A72 A(29,30,41) 120.3345 -DE/DX = 0.0 ! ! A73 L(10,31,28,39,-1) 179.9735 -DE/DX = 0.0 ! ! A74 L(10,31,28,39,-2) 180.0076 -DE/DX = 0.0 ! ! D1 D(23,1,22,9) -0.8246 -DE/DX = 0.0 ! ! D2 D(23,1,22,21) 175.9238 -DE/DX = 0.0 ! ! D3 D(22,1,23,24) 0.2959 -DE/DX = 0.0 ! ! D4 D(22,1,23,37) 179.7426 -DE/DX = 0.0 ! ! D5 D(5,4,14,13) -170.7908 -DE/DX = 0.0 ! ! D6 D(5,4,14,15) -53.7149 -DE/DX = 0.0 ! ! D7 D(5,4,14,21) 69.2053 -DE/DX = 0.0 ! ! D8 D(12,6,11,7) 0.202 -DE/DX = 0.0 ! ! D9 D(12,6,11,32) 179.6193 -DE/DX = 0.0 ! ! D10 D(11,6,12,8) -0.6989 -DE/DX = 0.0 ! ! D11 D(11,6,12,33) 179.5223 -DE/DX = 0.0 ! ! D12 D(11,7,8,12) -0.7769 -DE/DX = 0.0 ! ! D13 D(11,7,8,13) -173.6764 -DE/DX = 0.0 ! ! D14 D(8,7,11,6) 0.3565 -DE/DX = 0.0 ! ! D15 D(8,7,11,32) -179.0726 -DE/DX = 0.0 ! ! D16 D(7,8,12,6) 0.9823 -DE/DX = 0.0 ! ! D17 D(7,8,12,33) -179.2265 -DE/DX = 0.0 ! ! D18 D(13,8,12,6) 173.0879 -DE/DX = 0.0 ! ! D19 D(13,8,12,33) -7.1208 -DE/DX = 0.0 ! ! D20 D(7,8,13,14) 98.7278 -DE/DX = 0.0 ! ! D21 D(7,8,13,42) -22.5931 -DE/DX = 0.0 ! ! D22 D(7,8,13,43) -141.7482 -DE/DX = 0.0 ! ! D23 D(12,8,13,14) -72.6375 -DE/DX = 0.0 ! ! D24 D(12,8,13,42) 166.0415 -DE/DX = 0.0 ! ! D25 D(12,8,13,43) 46.8864 -DE/DX = 0.0 ! ! D26 D(24,9,22,1) 1.1356 -DE/DX = 0.0 ! ! D27 D(24,9,22,21) -175.7324 -DE/DX = 0.0 ! ! D28 D(22,9,24,23) -0.9277 -DE/DX = 0.0 ! ! D29 D(22,9,24,25) 179.4329 -DE/DX = 0.0 ! ! D30 D(8,13,14,4) 68.0689 -DE/DX = 0.0 ! ! D31 D(8,13,14,15) -50.6925 -DE/DX = 0.0 ! ! D32 D(8,13,14,21) -171.0203 -DE/DX = 0.0 ! ! D33 D(42,13,14,4) -172.1572 -DE/DX = 0.0 ! ! D34 D(42,13,14,15) 69.0814 -DE/DX = 0.0 ! ! D35 D(42,13,14,21) -51.2464 -DE/DX = 0.0 ! ! D36 D(43,13,14,4) -52.3391 -DE/DX = 0.0 ! ! D37 D(43,13,14,15) -171.1005 -DE/DX = 0.0 ! ! D38 D(43,13,14,21) 68.5717 -DE/DX = 0.0 ! ! D39 D(4,14,15,16) -4.9545 -DE/DX = 0.0 ! ! D40 D(4,14,15,20) -177.8576 -DE/DX = 0.0 ! ! D41 D(13,14,15,16) 109.3195 -DE/DX = 0.0 ! ! D42 D(13,14,15,20) -63.5836 -DE/DX = 0.0 ! ! D43 D(21,14,15,16) -129.4655 -DE/DX = 0.0 ! ! D44 D(21,14,15,20) 57.6314 -DE/DX = 0.0 ! ! D45 D(4,14,21,22) 11.9948 -DE/DX = 0.0 ! ! D46 D(4,14,21,36) -169.3686 -DE/DX = 0.0 ! ! D47 D(13,14,21,22) -104.0917 -DE/DX = 0.0 ! ! D48 D(13,14,21,36) 74.5448 -DE/DX = 0.0 ! ! D49 D(15,14,21,22) 135.9462 -DE/DX = 0.0 ! ! D50 D(15,14,21,36) -45.4173 -DE/DX = 0.0 ! ! D51 D(14,15,16,17) -174.119 -DE/DX = 0.0 ! ! D52 D(14,15,16,34) 2.451 -DE/DX = 0.0 ! ! D53 D(20,15,16,17) -1.0069 -DE/DX = 0.0 ! ! D54 D(20,15,16,34) 175.5631 -DE/DX = 0.0 ! ! D55 D(14,15,20,3) -0.5544 -DE/DX = 0.0 ! ! D56 D(14,15,20,19) 175.8269 -DE/DX = 0.0 ! ! D57 D(16,15,20,3) -173.5472 -DE/DX = 0.0 ! ! D58 D(16,15,20,19) 2.8341 -DE/DX = 0.0 ! ! D59 D(15,16,17,2) -179.823 -DE/DX = 0.0 ! ! D60 D(15,16,17,18) -2.1942 -DE/DX = 0.0 ! ! D61 D(34,16,17,2) 3.5148 -DE/DX = 0.0 ! ! D62 D(34,16,17,18) -178.8564 -DE/DX = 0.0 ! ! D63 D(2,17,18,19) -178.836 -DE/DX = 0.0 ! ! D64 D(2,17,18,35) 3.5417 -DE/DX = 0.0 ! ! D65 D(16,17,18,19) 3.561 -DE/DX = 0.0 ! ! D66 D(16,17,18,35) -174.0613 -DE/DX = 0.0 ! ! D67 D(17,18,19,20) -1.7191 -DE/DX = 0.0 ! ! D68 D(35,18,19,20) 175.7881 -DE/DX = 0.0 ! ! D69 D(18,19,20,3) 174.838 -DE/DX = 0.0 ! ! D70 D(18,19,20,15) -1.4547 -DE/DX = 0.0 ! ! D71 D(14,21,22,1) 2.0232 -DE/DX = 0.0 ! ! D72 D(14,21,22,9) 178.485 -DE/DX = 0.0 ! ! D73 D(36,21,22,1) -176.6376 -DE/DX = 0.0 ! ! D74 D(36,21,22,9) -0.1758 -DE/DX = 0.0 ! ! D75 D(1,23,24,9) 0.2854 -DE/DX = 0.0 ! ! D76 D(1,23,24,25) 179.9048 -DE/DX = 0.0 ! ! D77 D(37,23,24,9) -179.1087 -DE/DX = 0.0 ! ! D78 D(37,23,24,25) 0.5107 -DE/DX = 0.0 ! ! D79 D(9,24,25,26) -177.073 -DE/DX = 0.0 ! ! D80 D(9,24,25,30) 2.7746 -DE/DX = 0.0 ! ! D81 D(23,24,25,26) 3.3266 -DE/DX = 0.0 ! ! D82 D(23,24,25,30) -176.8258 -DE/DX = 0.0 ! ! D83 D(24,25,26,27) 179.9435 -DE/DX = 0.0 ! ! D84 D(24,25,26,38) 0.2479 -DE/DX = 0.0 ! ! D85 D(30,25,26,27) 0.0951 -DE/DX = 0.0 ! ! D86 D(30,25,26,38) -179.6004 -DE/DX = 0.0 ! ! D87 D(24,25,30,29) -179.9476 -DE/DX = 0.0 ! ! D88 D(24,25,30,41) 0.0656 -DE/DX = 0.0 ! ! D89 D(26,25,30,29) -0.0962 -DE/DX = 0.0 ! ! D90 D(26,25,30,41) 179.9171 -DE/DX = 0.0 ! ! D91 D(25,26,27,28) -0.0386 -DE/DX = 0.0 ! ! D92 D(25,26,27,39) -179.9257 -DE/DX = 0.0 ! ! D93 D(38,26,27,28) 179.6622 -DE/DX = 0.0 ! ! D94 D(38,26,27,39) -0.2249 -DE/DX = 0.0 ! ! D95 D(26,27,28,29) -0.0182 -DE/DX = 0.0 ! ! D96 D(26,27,28,31) -179.9418 -DE/DX = 0.0 ! ! D97 D(39,27,28,29) 179.8695 -DE/DX = 0.0 ! ! D98 D(39,27,28,31) -0.0541 -DE/DX = 0.0 ! ! D99 D(27,28,29,30) 0.0172 -DE/DX = 0.0 ! ! D100 D(27,28,29,40) -179.98 -DE/DX = 0.0 ! ! D101 D(31,28,29,30) 179.9406 -DE/DX = 0.0 ! ! D102 D(31,28,29,40) -0.0566 -DE/DX = 0.0 ! ! D103 D(28,29,30,25) 0.0408 -DE/DX = 0.0 ! ! D104 D(28,29,30,41) -179.9727 -DE/DX = 0.0 ! ! D105 D(40,29,30,25) -179.9621 -DE/DX = 0.0 ! ! D106 D(40,29,30,41) 0.0244 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.182399 5.355488 7.776792 2 9 0 0.038833 7.365499 1.075612 3 9 0 2.833901 10.168707 4.824937 4 8 0 2.572594 5.935361 5.053807 5 1 0 1.622451 5.756038 5.051798 6 7 0 4.939690 6.172364 1.644103 7 7 0 4.794105 8.217119 2.632747 8 7 0 4.642336 7.222619 3.550568 9 7 0 1.776938 7.735733 8.788361 10 7 0 0.072894 9.101877 16.076990 11 6 0 4.972545 7.526756 1.516100 12 6 0 4.719950 6.020906 2.938770 13 6 0 4.284170 7.530513 4.913718 14 6 0 2.765727 7.335396 5.158737 15 6 0 1.975168 8.100096 4.050431 16 6 0 1.292995 7.382883 3.065884 17 6 0 0.697770 8.071911 2.017744 18 6 0 0.722575 9.466385 1.942445 19 6 0 1.426248 10.151189 2.909176 20 6 0 2.050268 9.487341 3.930010 21 6 0 2.376687 7.854256 6.485226 22 6 0 2.092167 7.134679 7.628820 23 6 0 1.809798 5.510745 9.419601 24 6 0 1.629130 6.850540 9.788582 25 6 0 1.295982 7.313406 11.138549 26 6 0 1.194775 6.420071 12.215340 27 6 0 0.880210 6.874231 13.484943 28 6 0 0.660181 8.243317 13.701187 29 6 0 0.760213 9.145855 12.630460 30 6 0 1.075258 8.680511 11.365722 31 6 0 0.337469 8.715242 15.006234 32 1 0 5.142187 8.025142 0.571595 33 1 0 4.614066 5.090446 3.477233 34 1 0 1.262218 6.300136 3.068462 35 1 0 0.157576 9.959102 1.152858 36 1 0 2.322633 8.932054 6.597200 37 1 0 1.728339 4.632217 10.045168 38 1 0 1.366951 5.358739 12.068344 39 1 0 0.804673 6.178579 14.313397 40 1 0 0.590061 10.203579 12.799998 41 1 0 1.155185 9.370086 10.532583 42 1 0 4.570760 8.562440 5.107899 43 1 0 4.824928 6.866443 5.592869 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.317159 0.000000 3 F 5.683746 5.452322 0.000000 4 O 2.811254 4.928618 4.247573 0.000000 5 H 2.810618 4.572555 4.581563 0.966920 0.000000 6 N 6.773463 5.075938 5.524745 4.157571 4.773865 7 N 6.439809 5.075681 3.529418 4.000383 4.687016 8 N 5.234351 5.228581 3.684276 2.863667 3.677533 9 N 2.617869 7.914832 4.769199 4.221528 4.231425 10 N 9.347660 15.101573 11.634861 11.738224 11.625431 11 C 7.189963 4.955961 4.743638 4.561543 5.182637 12 C 5.503490 5.214609 4.931436 3.015267 3.758929 13 C 4.164777 5.725484 3.011847 2.343849 3.201964 14 C 3.333844 4.910067 2.853720 1.417184 1.952662 15 C 4.632665 3.624718 2.369901 2.459626 2.573277 16 C 5.205192 2.352532 3.637234 2.772099 2.588246 17 C 6.538325 1.349381 4.103650 4.159025 3.927312 18 C 7.284927 2.373315 3.641389 5.056805 4.923873 19 C 6.874896 3.612056 2.377380 4.866905 4.893534 20 C 5.646892 4.086034 1.370851 3.761955 3.919701 21 C 2.819526 5.913406 2.884838 2.401978 2.650680 22 C 1.787612 6.871244 4.197291 2.880949 2.960123 23 C 1.691673 8.729179 6.622411 4.452225 4.378695 24 C 2.566824 8.871869 6.090933 4.913834 4.861595 25 C 3.990061 10.141293 7.097861 6.368110 6.291305 26 C 4.670059 11.239376 8.447311 7.308959 7.206954 27 C 6.048576 12.447520 9.469223 8.650416 8.539275 28 C 6.764256 12.671297 9.339165 9.152112 9.051213 29 C 6.320411 11.713435 8.140798 8.426011 8.346882 30 C 5.016170 10.425440 6.934653 7.044014 6.979800 31 C 8.182698 13.999043 10.583172 10.572337 10.464170 32 H 8.234212 5.170434 5.292823 5.573169 6.132666 33 H 4.946661 5.645919 5.547434 2.714235 3.445581 34 H 4.889526 2.569653 4.530036 2.406604 2.087925 35 H 8.316831 2.597469 4.548716 6.102476 5.917207 36 H 3.768677 6.177197 2.220725 3.380046 3.600777 37 H 2.423803 9.527759 7.689330 5.227297 5.119368 38 H 4.368340 11.253050 8.817861 7.140714 7.032429 39 H 6.730736 13.312934 10.491413 9.429989 9.307229 40 H 7.160456 12.075586 8.284783 9.063752 8.993389 41 H 4.976601 9.731336 6.002758 6.619922 6.581693 42 H 4.807473 6.183071 2.382611 3.301081 4.070819 43 H 3.746394 6.600104 3.931775 2.496099 3.432436 6 7 8 9 10 6 N 0.000000 7 N 2.275881 0.000000 8 N 2.196830 1.361786 0.000000 9 N 7.967907 6.872162 5.992350 0.000000 10 N 15.510512 14.276565 13.465610 7.608826 0.000000 11 C 1.360824 1.324893 2.083410 7.946153 15.443675 12 C 1.321888 2.218672 1.350716 6.769022 14.272363 13 C 3.600647 2.436040 1.442657 4.619652 12.034230 14 C 4.293182 3.357437 2.473982 3.783139 11.383324 15 C 4.277260 3.157519 2.851949 4.756052 12.217215 16 C 4.096975 3.625097 3.388021 5.753733 13.180761 17 C 4.662807 4.144788 4.316300 6.864318 14.110765 18 C 5.359444 4.314457 4.794275 7.139566 14.154163 19 C 5.456715 3.893520 4.396719 6.365707 13.278703 20 C 4.956127 3.290136 3.462912 5.171693 12.312908 21 C 5.730115 4.562585 3.760897 2.382892 9.943136 22 C 6.697109 5.782119 4.810741 1.343566 8.906116 23 C 8.407873 7.892524 6.737902 2.313031 7.761050 24 C 8.817724 7.942958 6.937627 1.343821 6.858168 25 C 10.233429 9.241332 8.293598 2.435788 5.392845 26 C 11.217700 10.392818 9.359916 3.716728 4.833533 27 C 12.537045 11.614305 10.628583 4.858415 3.511819 28 C 12.960568 11.815261 10.951459 5.063660 2.593545 29 C 12.124756 10.820772 10.060524 4.217096 3.514671 30 C 10.757997 9.503126 8.713560 2.833329 4.835114 31 C 14.359429 13.161037 12.328506 6.457047 1.168763 32 H 2.150364 2.099134 3.125408 8.883912 16.348528 33 H 2.153357 3.243711 2.133621 6.576847 13.980976 34 H 3.945748 4.042140 3.536749 5.919723 13.359867 35 H 6.119585 5.169330 5.774983 8.115825 14.948971 36 H 6.244841 4.726118 4.193466 2.555416 9.744567 37 H 9.124841 8.786036 7.575050 3.348692 7.687733 38 H 11.049491 10.437731 9.314220 4.071423 5.635150 39 H 13.327018 12.510347 11.474151 5.822031 3.491624 40 H 12.634237 11.180027 10.528960 4.857177 3.495695 41 H 10.176098 8.773738 8.094465 2.469818 5.655417 42 H 4.224506 2.509085 2.055608 4.694112 11.867719 43 H 4.010943 3.253859 2.081152 4.500787 11.725860 11 12 13 14 15 11 C 0.000000 12 C 2.086955 0.000000 13 C 3.466653 2.523735 0.000000 14 C 4.263270 3.236530 1.550411 0.000000 15 C 3.966840 3.618377 2.530054 1.561438 0.000000 16 C 3.995200 3.689873 3.519007 2.559537 1.396098 17 C 4.338495 4.607911 4.641340 3.832066 2.400908 18 C 4.691074 5.370568 5.026034 4.365789 2.807016 19 C 4.626504 5.282859 4.365071 3.844921 2.410552 20 C 4.267383 4.486194 3.128445 2.579247 1.394485 21 C 5.615866 4.629191 2.492577 1.476530 2.479895 22 C 6.768726 5.490201 3.511886 2.568128 3.708178 23 C 8.748291 7.122528 5.523129 4.732664 5.963226 24 C 8.948164 7.560515 5.592486 4.791910 5.882814 25 C 10.303114 8.979448 6.908323 6.157823 7.163909 26 C 11.400440 9.931815 8.005694 7.287068 8.372409 27 C 12.665946 11.255822 9.245732 8.549477 9.576623 28 C 12.945512 11.715394 9.532104 8.844834 9.740985 29 C 11.995592 10.925826 8.635723 7.945218 8.728495 30 C 10.655283 9.558807 7.297120 6.572190 7.393254 31 C 14.313634 13.118280 10.901326 10.235897 11.094596 32 H 1.081322 3.130298 4.453637 5.212023 4.705096 33 H 3.148040 1.080236 2.850657 3.359109 4.043554 34 H 4.204872 3.471412 3.748465 2.775167 2.170811 35 H 5.406679 6.286027 6.088587 5.452830 3.893004 36 H 5.900379 5.254143 2.940417 2.194270 2.701650 37 H 9.573308 7.834480 6.423720 5.679838 6.929934 38 H 11.360038 9.748343 8.025924 7.321641 8.495405 39 H 13.526253 12.030643 10.113782 9.433544 10.506700 40 H 12.397496 11.480181 9.109618 8.446825 9.104838 41 H 9.963286 9.032749 6.689262 5.967581 6.656090 42 H 3.759666 3.344663 1.088445 2.183201 2.840615 43 H 4.132535 2.787506 1.093003 2.156084 3.467296 16 17 18 19 20 16 C 0.000000 17 C 1.388398 0.000000 18 C 2.434846 1.396726 0.000000 19 C 2.775939 2.376706 1.377927 0.000000 20 C 2.397691 2.736687 2.390319 1.368283 0.000000 21 C 3.617801 4.777502 5.096264 4.355155 3.050024 22 C 4.639037 5.857211 6.296626 5.640729 4.383830 23 C 6.643922 7.910983 8.528599 8.004153 6.782827 24 C 6.752114 7.921180 8.320237 7.632933 6.438396 25 C 8.072964 9.171819 9.462158 8.705892 7.566899 26 C 9.200500 10.342464 10.725455 10.028934 8.876188 27 C 10.439632 11.531018 11.831035 11.085282 9.974674 28 C 10.688801 11.684760 11.822343 10.986098 9.947655 29 C 9.740279 10.667098 10.692886 9.795798 8.802197 30 C 8.403485 9.375371 9.462565 8.590650 7.542641 31 C 12.052392 13.009402 13.091031 12.230543 11.234436 32 H 4.631442 4.674011 4.846585 4.877763 4.793427 33 H 4.056352 5.133869 6.053769 6.007994 5.109868 34 H 1.083187 2.135835 3.403566 3.857835 3.394343 35 H 3.403785 2.145071 1.088780 2.175105 3.393733 36 H 3.991275 4.934717 4.951004 3.986391 2.737960 37 H 7.514392 8.793924 9.488670 9.026223 7.814795 38 H 9.227509 10.431858 10.946315 10.337382 9.151216 39 H 11.322338 12.441029 12.800658 12.092321 10.968780 40 H 10.158908 10.991479 10.883358 9.926244 9.017865 41 H 7.727843 8.625368 8.601563 7.668111 6.663999 42 H 4.037935 4.978928 5.064162 4.152886 2.931849 43 H 4.373433 5.591789 6.075738 5.435328 4.163285 21 22 23 24 25 21 C 0.000000 22 C 1.380778 0.000000 23 C 3.797888 2.433883 0.000000 24 C 3.532484 2.227040 1.401370 0.000000 25 C 4.807687 3.603338 2.543300 1.465484 0.000000 26 C 6.023953 4.727805 3.003546 2.502624 1.402772 27 C 7.224675 5.985888 4.387509 3.771542 2.423078 28 C 7.427506 6.336663 5.207739 4.264642 2.799302 29 C 6.484220 5.552957 4.962385 3.754965 2.422956 30 C 5.118169 4.169908 3.791352 2.478496 1.403319 31 C 8.803822 7.746184 6.606589 5.689410 4.224083 32 H 6.530561 7.739507 9.783364 9.933484 11.267669 33 H 4.657524 5.270155 6.584246 7.200062 8.639848 34 H 3.915559 4.709792 6.423391 6.752598 8.133520 35 H 6.147275 7.325169 9.531881 9.295395 10.392772 36 H 1.084947 2.085165 4.464784 3.872798 4.929288 37 H 4.845108 3.497631 1.081565 2.235316 2.927659 38 H 6.198256 4.836246 2.689807 2.737065 2.165705 39 H 8.158393 6.874251 5.040388 4.648140 3.407180 40 H 6.970487 6.198028 5.910798 4.625058 3.407615 41 H 4.491203 3.782436 4.069614 2.669509 2.148710 42 H 2.685612 3.812738 5.960413 5.787278 6.975170 43 H 2.786748 3.418338 5.056956 5.274219 6.588460 26 27 28 29 30 26 C 0.000000 27 C 1.384595 0.000000 28 C 2.412002 1.403413 0.000000 29 C 2.791248 2.429983 1.403937 0.000000 30 C 2.417793 2.791378 2.412017 1.383965 0.000000 31 C 3.713740 2.449125 1.424782 2.451212 3.714682 32 H 12.398997 13.647110 13.875236 12.879205 11.553467 33 H 9.477023 10.829489 11.406271 10.727538 9.361623 34 H 9.147913 10.439281 10.825583 9.989090 8.633983 35 H 11.661005 12.732595 12.675058 11.522148 10.333419 36 H 6.256646 7.331864 7.328352 6.235952 4.935385 37 H 2.861951 4.192613 5.248569 5.290929 4.308023 38 H 1.085209 2.130818 3.389172 3.876384 3.407776 39 H 2.147635 1.084423 2.158430 3.411595 3.875780 40 H 3.875878 3.411436 2.158631 1.084654 2.147626 41 H 3.396444 3.875737 3.399219 2.146479 1.084446 42 H 8.154921 9.308334 9.446643 8.452785 7.168879 43 H 7.565341 8.823021 9.218770 8.440694 7.118757 31 32 33 34 35 31 C 0.000000 32 H 15.228931 0.000000 33 H 12.819761 4.163422 0.000000 34 H 12.214675 4.925865 3.586827 0.000000 35 H 13.910269 5.378142 6.997631 4.275255 0.000000 36 H 8.642901 6.714185 5.453696 4.528075 5.948375 37 H 6.574023 10.626141 7.188543 7.188438 10.484092 38 H 4.577897 12.391019 9.188195 9.049590 11.906880 39 H 2.670761 14.527936 11.537675 11.254896 13.708059 40 H 2.673280 13.228805 11.368847 10.506734 11.657731 41 H 4.594674 10.813248 8.947465 8.071502 9.451001 42 H 10.766668 4.603615 3.836103 4.497085 6.088449 43 H 10.590882 5.162986 2.770296 4.402981 7.145797 36 37 38 39 40 36 H 0.000000 37 H 5.543489 0.000000 38 H 6.604191 2.179835 0.000000 39 H 8.332198 4.632728 2.455311 0.000000 40 H 6.564548 6.318611 4.960983 4.305469 0.000000 41 H 4.128202 4.797237 4.300502 4.960155 2.480977 42 H 2.721894 6.921173 8.305173 10.227776 8.815196 43 H 3.396603 5.865458 7.494169 9.627212 9.000738 41 42 43 41 H 0.000000 42 H 6.461087 0.000000 43 H 6.643495 1.782191 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): 0.3451951 0.0570175 0.0542885 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -88.60701 -24.53002 -24.52767 -19.02921 -14.28536 Alpha occ. eigenvalues -- -14.21984 -14.21949 -14.20140 -14.18858 -10.17603 Alpha occ. eigenvalues -- -10.15896 -10.15254 -10.14574 -10.14006 -10.13267 Alpha occ. eigenvalues -- -10.13099 -10.12906 -10.12222 -10.11721 -10.11657 Alpha occ. eigenvalues -- -10.11110 -10.10945 -10.10030 -10.09999 -10.09903 Alpha occ. eigenvalues -- -10.09612 -10.09087 -10.07997 -10.07570 -10.05860 Alpha occ. eigenvalues -- -7.96010 -5.87146 -5.86732 -5.86386 -1.20278 Alpha occ. eigenvalues -- -1.19548 -1.05159 -1.04169 -0.95961 -0.88018 Alpha occ. eigenvalues -- -0.87751 -0.85212 -0.83854 -0.81698 -0.80040 Alpha occ. eigenvalues -- -0.79854 -0.77464 -0.74310 -0.74137 -0.71720 Alpha occ. eigenvalues -- -0.71016 -0.68540 -0.63971 -0.62718 -0.60182 Alpha occ. eigenvalues -- -0.59714 -0.58341 -0.57793 -0.56789 -0.55870 Alpha occ. eigenvalues -- -0.54548 -0.53404 -0.51558 -0.51032 -0.50011 Alpha occ. eigenvalues -- -0.49231 -0.47958 -0.46826 -0.46273 -0.45925 Alpha occ. eigenvalues -- -0.44611 -0.43501 -0.42728 -0.42558 -0.42043 Alpha occ. eigenvalues -- -0.41784 -0.41004 -0.40759 -0.40228 -0.39745 Alpha occ. eigenvalues -- -0.39160 -0.39110 -0.38683 -0.38283 -0.38034 Alpha occ. eigenvalues -- -0.37259 -0.35636 -0.35278 -0.34111 -0.33913 Alpha occ. eigenvalues -- -0.33671 -0.33472 -0.32659 -0.31925 -0.31254 Alpha occ. eigenvalues -- -0.30471 -0.30026 -0.29497 -0.28534 -0.27570 Alpha occ. eigenvalues -- -0.27236 -0.26063 -0.25219 -0.24921 -0.24110 Alpha occ. eigenvalues -- -0.23883 -0.21484 -0.17962 Alpha virt. eigenvalues -- -0.16918 -0.09882 -0.05378 -0.04287 -0.03107 Alpha virt. eigenvalues -- -0.02482 -0.01622 -0.01503 -0.00219 0.00452 Alpha virt. eigenvalues -- 0.01885 0.04625 0.06782 0.06932 0.08231 Alpha virt. eigenvalues -- 0.08678 0.10146 0.10389 0.10777 0.11763 Alpha virt. eigenvalues -- 0.12891 0.13109 0.13200 0.13483 0.14058 Alpha virt. eigenvalues -- 0.14826 0.15351 0.15710 0.16471 0.16672 Alpha virt. eigenvalues -- 0.17707 0.18133 0.19043 0.19585 0.20236 Alpha virt. eigenvalues -- 0.21242 0.21555 0.22996 0.23592 0.23917 Alpha virt. eigenvalues -- 0.25063 0.27134 0.27514 0.28088 0.28364 Alpha virt. eigenvalues -- 0.30667 0.31041 0.32227 0.33498 0.34203 Alpha virt. eigenvalues -- 0.35034 0.36241 0.36759 0.37808 0.38590 Alpha virt. eigenvalues -- 0.38923 0.40007 0.42614 0.43980 0.44920 Alpha virt. eigenvalues -- 0.45936 0.47106 0.47692 0.48382 0.48764 Alpha virt. eigenvalues -- 0.49190 0.50237 0.50892 0.51731 0.51982 Alpha virt. eigenvalues -- 0.52551 0.53066 0.53113 0.53520 0.54229 Alpha virt. eigenvalues -- 0.54555 0.54954 0.55471 0.56362 0.56439 Alpha virt. eigenvalues -- 0.57140 0.57622 0.57833 0.58356 0.58793 Alpha virt. eigenvalues -- 0.59316 0.59609 0.60087 0.60527 0.60991 Alpha virt. eigenvalues -- 0.62114 0.62576 0.63102 0.64045 0.64308 Alpha virt. eigenvalues -- 0.64604 0.64719 0.65290 0.65523 0.65875 Alpha virt. eigenvalues -- 0.68901 0.69099 0.69325 0.69694 0.70774 Alpha virt. eigenvalues -- 0.70963 0.71187 0.72196 0.73232 0.74126 Alpha virt. eigenvalues -- 0.74476 0.75036 0.75392 0.75889 0.76354 Alpha virt. eigenvalues -- 0.76791 0.77252 0.77668 0.77943 0.79116 Alpha virt. eigenvalues -- 0.79850 0.80544 0.81086 0.81410 0.82277 Alpha virt. eigenvalues -- 0.82686 0.82794 0.83666 0.84041 0.84503 Alpha virt. eigenvalues -- 0.84935 0.85679 0.86284 0.86503 0.86875 Alpha virt. eigenvalues -- 0.87541 0.88566 0.89035 0.89620 0.90846 Alpha virt. eigenvalues -- 0.91210 0.91699 0.92546 0.93812 0.95170 Alpha virt. eigenvalues -- 0.96712 0.97024 0.98252 0.98963 1.00414 Alpha virt. eigenvalues -- 1.00942 1.01909 1.03293 1.04395 1.05707 Alpha virt. eigenvalues -- 1.06780 1.08405 1.09682 1.10132 1.12088 Alpha virt. eigenvalues -- 1.12826 1.14230 1.15063 1.15965 1.16841 Alpha virt. eigenvalues -- 1.18270 1.19294 1.19584 1.20523 1.21221 Alpha virt. eigenvalues -- 1.21597 1.22745 1.23235 1.24053 1.25695 Alpha virt. eigenvalues -- 1.26816 1.27179 1.27689 1.28222 1.29607 Alpha virt. eigenvalues -- 1.30076 1.31703 1.32416 1.32849 1.33049 Alpha virt. eigenvalues -- 1.33132 1.33546 1.35336 1.35602 1.36058 Alpha virt. eigenvalues -- 1.36524 1.37584 1.38931 1.39597 1.39910 Alpha virt. eigenvalues -- 1.40853 1.43127 1.43878 1.44604 1.45181 Alpha virt. eigenvalues -- 1.46688 1.46931 1.47525 1.48814 1.49523 Alpha virt. eigenvalues -- 1.50318 1.51474 1.53084 1.53605 1.55561 Alpha virt. eigenvalues -- 1.56481 1.58070 1.60738 1.61366 1.63372 Alpha virt. eigenvalues -- 1.65671 1.66905 1.67903 1.68036 1.71077 Alpha virt. eigenvalues -- 1.71433 1.72327 1.73955 1.74534 1.74771 Alpha virt. eigenvalues -- 1.75434 1.76756 1.77438 1.78143 1.79000 Alpha virt. eigenvalues -- 1.79409 1.80810 1.81466 1.82276 1.82991 Alpha virt. eigenvalues -- 1.83512 1.85329 1.85496 1.85797 1.86685 Alpha virt. eigenvalues -- 1.87494 1.87839 1.89168 1.90240 1.90568 Alpha virt. eigenvalues -- 1.91115 1.91196 1.91848 1.93083 1.93684 Alpha virt. eigenvalues -- 1.94851 1.95824 1.96024 1.96476 1.96967 Alpha virt. eigenvalues -- 1.99200 1.99328 2.00595 2.01061 2.01640 Alpha virt. eigenvalues -- 2.02893 2.04261 2.04992 2.05050 2.06419 Alpha virt. eigenvalues -- 2.07058 2.07283 2.08896 2.09932 2.10549 Alpha virt. eigenvalues -- 2.11590 2.13158 2.13657 2.15245 2.16182 Alpha virt. eigenvalues -- 2.17659 2.19623 2.21862 2.22960 2.23547 Alpha virt. eigenvalues -- 2.24144 2.25523 2.25722 2.27487 2.28178 Alpha virt. eigenvalues -- 2.28710 2.29979 2.30547 2.31171 2.31764 Alpha virt. eigenvalues -- 2.32359 2.33138 2.35137 2.36532 2.37500 Alpha virt. eigenvalues -- 2.38069 2.39019 2.40085 2.40265 2.40702 Alpha virt. eigenvalues -- 2.41519 2.44307 2.45049 2.45658 2.46657 Alpha virt. eigenvalues -- 2.47656 2.48186 2.48874 2.49324 2.51164 Alpha virt. eigenvalues -- 2.51846 2.53024 2.53740 2.54127 2.55129 Alpha virt. eigenvalues -- 2.56335 2.57484 2.57790 2.61055 2.61446 Alpha virt. eigenvalues -- 2.61629 2.62840 2.63210 2.64161 2.64709 Alpha virt. eigenvalues -- 2.65355 2.65815 2.66050 2.67824 2.68227 Alpha virt. eigenvalues -- 2.69340 2.69515 2.71426 2.72734 2.73379 Alpha virt. eigenvalues -- 2.74167 2.77061 2.78617 2.80335 2.81095 Alpha virt. eigenvalues -- 2.83038 2.83420 2.85054 2.85592 2.86613 Alpha virt. eigenvalues -- 2.87997 2.90997 2.92475 2.93763 2.96684 Alpha virt. eigenvalues -- 2.97918 2.99705 3.01426 3.02645 3.07332 Alpha virt. eigenvalues -- 3.10296 3.10521 3.11395 3.12404 3.16981 Alpha virt. eigenvalues -- 3.18897 3.21128 3.22120 3.24245 3.26566 Alpha virt. eigenvalues -- 3.30316 3.30549 3.35385 3.37949 3.40189 Alpha virt. eigenvalues -- 3.44961 3.45144 3.45907 3.47665 3.48687 Alpha virt. eigenvalues -- 3.49242 3.53934 3.55080 3.57121 3.70880 Alpha virt. eigenvalues -- 3.85524 3.89382 4.01276 4.11749 4.12908 Alpha virt. eigenvalues -- 4.13686 4.17046 4.18618 4.20216 4.22228 Alpha virt. eigenvalues -- 4.23100 4.25790 4.26582 4.30050 4.32632 Alpha virt. eigenvalues -- 4.36523 4.39800 4.42027 4.46271 4.49744 Alpha virt. eigenvalues -- 4.50520 4.51081 4.55506 4.61128 4.71041 Alpha virt. eigenvalues -- 4.73580 4.78692 4.87381 4.99343 5.26203 Alpha virt. eigenvalues -- 5.54831 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 15.294880 -0.000000 -0.000004 0.018470 -0.003593 0.000000 2 F -0.000000 9.155383 0.000000 0.000000 0.000001 0.000000 3 F -0.000004 0.000000 9.185349 0.000010 0.000002 -0.000000 4 O 0.018470 0.000000 0.000010 8.254870 0.286477 -0.000066 5 H -0.003593 0.000001 0.000002 0.286477 0.372920 0.000004 6 N 0.000000 0.000000 -0.000000 -0.000066 0.000004 6.790494 7 N 0.000000 0.000000 -0.000062 0.000113 -0.000001 -0.068513 8 N -0.000035 -0.000000 -0.000418 -0.000687 -0.000190 -0.082478 9 N -0.069371 -0.000000 -0.000005 0.000212 -0.000001 -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 0.442605 12 C 0.000008 -0.000000 -0.000011 0.003095 -0.000261 0.500748 13 C -0.000336 0.000000 -0.001409 -0.068532 0.007984 0.005599 14 C -0.001153 -0.000022 -0.002577 0.184093 -0.017760 -0.000033 15 C 0.000638 0.003882 -0.055126 -0.036533 -0.005022 -0.000079 16 C 0.000007 -0.036167 0.002241 -0.002021 0.001906 -0.000367 17 C -0.000004 0.246418 0.000087 0.000913 0.000033 -0.000041 18 C 0.000000 -0.039056 0.002061 -0.000004 -0.000024 -0.000001 19 C -0.000001 0.003939 -0.036652 -0.000096 0.000019 0.000004 20 C -0.000043 0.000046 0.224558 0.002165 0.000250 0.000021 21 C -0.071319 0.000000 -0.001241 -0.050966 -0.004371 -0.000001 22 C 0.244794 0.000000 0.000799 -0.006841 0.001245 0.000000 23 C 0.298604 0.000000 0.000000 0.000571 -0.000116 0.000000 24 C -0.075212 0.000000 -0.000000 0.000022 -0.000001 -0.000000 25 C 0.001565 0.000000 0.000000 0.000000 0.000000 0.000000 26 C 0.000134 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 0.000107 -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 -0.039584 33 H 0.000031 0.000000 0.000000 0.003075 -0.000114 -0.027539 34 H -0.000005 -0.001109 -0.000018 0.008642 -0.001438 0.000048 35 H -0.000000 -0.000118 -0.000012 -0.000000 0.000000 0.000000 36 H 0.004033 -0.000000 0.014897 0.002606 0.000015 -0.000000 37 H -0.028494 0.000000 0.000000 -0.000000 -0.000000 0.000000 38 H 0.000018 0.000000 0.000000 -0.000000 0.000000 0.000000 39 H -0.000000 0.000000 -0.000000 -0.000000 -0.000000 0.000000 40 H -0.000000 0.000000 0.000000 -0.000000 0.000000 0.000000 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-0.008171 -0.000144 -0.000129 -0.008805 0.000000 25 C -0.003352 -0.035076 0.001448 0.001536 -0.035792 0.000000 26 C 0.001502 0.371520 -0.024535 0.000427 0.003530 0.000000 27 C 0.000081 -0.026086 0.376139 0.003259 0.000471 -0.000000 28 C -0.000000 0.002383 -0.035290 -0.036026 0.002444 0.000000 29 C 0.000000 0.000540 0.003163 0.376567 -0.030053 -0.000000 30 C -0.000169 0.003679 0.000494 -0.024388 0.376177 0.000000 31 C 0.000000 -0.000171 -0.003427 -0.003606 -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 -0.000099 34 H -0.000000 0.000000 -0.000000 0.000000 0.000000 -0.000004 35 H 0.000000 -0.000000 0.000000 -0.000000 -0.000000 -0.000000 36 H 0.000001 0.000000 0.000000 -0.000000 0.000059 -0.000035 37 H 0.441217 0.000630 0.000001 0.000000 -0.000005 0.000000 38 H 0.000630 0.529683 -0.003683 0.000016 -0.000140 0.000000 39 H 0.000001 -0.003683 0.495464 -0.000133 0.000016 0.000000 40 H 0.000000 0.000016 -0.000133 0.495770 -0.003435 0.000000 41 H -0.000005 -0.000140 0.000016 -0.003435 0.502408 0.000000 42 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.490805 43 H 0.000000 -0.000000 0.000000 -0.000000 -0.000000 -0.018494 43 1 S 0.000678 2 F -0.000000 3 F 0.000138 4 O -0.001553 5 H -0.000197 6 N 0.000078 7 N 0.002506 8 N -0.035931 9 N -0.000021 10 N 0.000000 11 C -0.000247 12 C -0.001425 13 C 0.390128 14 C -0.039550 15 C 0.005378 16 C 0.000023 17 C -0.000001 18 C -0.000000 19 C -0.000001 20 C 0.000029 21 C -0.002728 22 C 0.001091 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 0.000537 34 H -0.000010 35 H -0.000000 36 H 0.000123 37 H 0.000000 38 H -0.000000 39 H 0.000000 40 H -0.000000 41 H -0.000000 42 H -0.018494 43 H 0.511535 Mulliken charges: 1 1 S 0.385532 2 F -0.333195 3 F -0.342319 4 O -0.600744 5 H 0.362413 6 N -0.520723 7 N -0.299056 8 N -0.273439 9 N -0.512440 10 N -0.519642 11 C 0.191143 12 C 0.263699 13 C -0.082608 14 C 0.235105 15 C -0.013899 16 C -0.246927 17 C 0.415305 18 C -0.245585 19 C -0.176766 20 C 0.358217 21 C -0.124963 22 C 0.076170 23 C -0.381118 24 C 0.318720 25 C 0.065253 26 C -0.158524 27 C -0.136769 28 C 0.064544 29 C -0.131048 30 C -0.145897 31 C 0.276963 32 H 0.172772 33 H 0.197483 34 H 0.159541 35 H 0.165690 36 H 0.207356 37 H 0.227901 38 H 0.161254 39 H 0.189770 40 H 0.189449 41 H 0.179784 42 H 0.193681 43 H 0.187915 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 0.385532 2 F -0.333195 3 F -0.342319 4 O -0.238331 6 N -0.520723 7 N -0.299056 8 N -0.273439 9 N -0.512440 10 N -0.519642 11 C 0.363915 12 C 0.461182 13 C 0.298989 14 C 0.235105 15 C -0.013899 16 C -0.087386 17 C 0.415305 18 C -0.079896 19 C -0.176766 20 C 0.358217 21 C 0.082393 22 C 0.076170 23 C -0.153216 24 C 0.318720 25 C 0.065253 26 C 0.002729 27 C 0.053001 28 C 0.064544 29 C 0.058401 30 C 0.033887 31 C 0.276963 Electronic spatial extent (au): = 102078.3191 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.1042 Y= -8.2508 Z= 4.9615 Tot= 9.6282 Quadrupole moment (field-independent basis, Debye-Ang): XX= -182.6999 YY= -298.1230 ZZ= -200.0615 XY= -12.0493 XZ= 33.0401 YZ= -40.4604 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 44.2616 YY= -71.1616 ZZ= 26.8999 XY= -12.0493 XZ= 33.0401 YZ= -40.4604 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -1150.5275 YYY= -5430.7509 ZZZ= -5398.8670 XYY= -558.2941 XXY= -1401.7813 XXZ= -1156.9586 XZZ= 11.2240 YZZ= -2396.5910 YYZ= -2024.2512 XYZ= 152.1925 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -7393.3789 YYYY= -78343.8965 ZZZZ= -114743.3896 XXXY= -8421.6501 XXXZ= -5592.0176 YYYX= -10500.5360 YYYZ= -37379.7355 ZZZX= -1724.7744 ZZZY= -53065.1891 XXYY= -12380.0130 XXZZ= -12463.5300 YYZZ= -36107.6278 XXYZ= -9032.4619 YYXZ= -1366.8781 ZZXY= -526.9494 N-N= 2.809524954774D+03 E-N=-9.726742653453D+03 KE= 1.743367788866D+03 1\1\GINC-JACOL-X399-AORUS-GAMING-7\FOpt\RM06L\6-31G(d,p)\C21H13F2N5O1S 1\JACOL\25-Feb-2023\0\\# m06l/6-31g(d,p) nosymm opt=vtight freq int=ul trafine scrf(cpcm, solvent=tetrahydrofuran)\\gaussian input\\0,1\S,2.1 823989641,5.3554881465,7.7767915975\F,0.0388329801,7.3654985016,1.0756 122882\F,2.8339010718,10.1687065005,4.8249372789\O,2.5725941692,5.9353 608397,5.0538072754\H,1.6224505953,5.7560384714,5.0517976744\N,4.93969 00087,6.1723641242,1.6441032963\N,4.7941046535,8.217119445,2.632746767 \N,4.6423356588,7.2226185363,3.5505682942\N,1.7769378278,7.7357330924, 8.7883607983\N,0.0728937473,9.1018774876,16.0769902608\C,4.9725448571, 7.5267557949,1.5161001179\C,4.7199503413,6.0209056355,2.9387703369\C,4 .2841695547,7.5305134177,4.9137177747\C,2.765726503,7.3353964344,5.158 7370904\C,1.9751684723,8.1000964697,4.0504312434\C,1.2929946148,7.3828 829112,3.0658840761\C,0.6977701407,8.0719105388,2.0177443114\C,0.72257 48368,9.4663848632,1.9424450217\C,1.4262476201,10.151189412,2.90917601 51\C,2.0502684225,9.4873410053,3.930010321\C,2.3766867059,7.854255537, 6.4852261981\C,2.0921668726,7.1346791627,7.6288202203\C,1.8097984868,5 .5107454436,9.4196008961\C,1.6291300725,6.8505398889,9.7885817986\C,1. 2959820331,7.3134058383,11.1385486756\C,1.1947748765,6.4200712761,12.2 153403755\C,0.8802102197,6.8742311327,13.4849433765\C,0.6601807034,8.2 433165995,13.7011870454\C,0.7602126181,9.1458550716,12.6304598418\C,1. 0752583386,8.6805114003,11.365722141\C,0.3374688761,8.7152415885,15.00 62335794\H,5.1421868852,8.0251416632,0.5715951128\H,4.6140656757,5.090 4460205,3.4772334736\H,1.2622178013,6.3001362807,3.0684620988\H,0.1575 756706,9.9591017078,1.1528575202\H,2.3226327024,8.9320538649,6.5971996 939\H,1.7283388695,4.6322169462,10.0451678297\H,1.3669507112,5.3587388 118,12.0683443702\H,0.8046729365,6.1785785371,14.3133965278\H,0.590061 3542,10.2035789896,12.7999980709\H,1.1551847117,9.3700864995,10.532582 8802\H,4.5707596256,8.5624400898,5.1078986955\H,4.8249282131,6.8664430 218,5.5928687387\\Version=ES64L-G16RevA.03\HF=-1754.613649\RMSD=5.112e -09\RMSF=1.257e-06\Dipole=-0.0409889,-3.2460984,1.9520082\Quadrupole=3 2.9074297,-52.906875,19.9994453,-8.958378,24.5644744,-30.0812843\PG=C0 1 [X(C21H13F2N5O1S1)]\\@ GARBAGE IN, GARBAGE OUT Job cpu time: 0 days 6 hours 54 minutes 57.4 seconds. Elapsed time: 0 days 1 hours 43 minutes 53.0 seconds. File lengths (MBytes): RWF= 269 Int= 0 D2E= 0 Chk= 26 Scr= 1 Normal termination of Gaussian 16 at Sat Feb 25 03:53:05 2023. Link1: Proceeding to internal job step number 2. --------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RM06L/6-31G(d,p) Freq --------------------------------------------------------------------- 1/7=1,10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,15=1,40=1/2; 3/5=1,6=6,7=101,11=2,14=-4,25=1,30=1,70=2,71=2,74=-53,75=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,38=6,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1,31=1/1,2,10; 10/6=1,31=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/8=1,10=1,25=1,30=1/1,2,3,16; 1/7=1,10=4,30=1/3; 99//99; Structure from the checkpoint file: "/tmp/Gau-32963.chk" -------------- gaussian input -------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. (old form). S,0,2.1823989641,5.3554881465,7.7767915975 F,0,0.0388329801,7.3654985016,1.0756122882 F,0,2.8339010718,10.1687065005,4.8249372789 O,0,2.5725941692,5.9353608397,5.0538072754 H,0,1.6224505953,5.7560384714,5.0517976744 N,0,4.9396900087,6.1723641242,1.6441032963 N,0,4.7941046535,8.217119445,2.632746767 N,0,4.6423356588,7.2226185363,3.5505682942 N,0,1.7769378278,7.7357330924,8.7883607983 N,0,0.0728937473,9.1018774876,16.0769902608 C,0,4.9725448571,7.5267557949,1.5161001179 C,0,4.7199503413,6.0209056355,2.9387703369 C,0,4.2841695547,7.5305134177,4.9137177747 C,0,2.765726503,7.3353964344,5.1587370904 C,0,1.9751684723,8.1000964697,4.0504312434 C,0,1.2929946148,7.3828829112,3.0658840761 C,0,0.6977701407,8.0719105388,2.0177443114 C,0,0.7225748368,9.4663848632,1.9424450217 C,0,1.4262476201,10.151189412,2.9091760151 C,0,2.0502684225,9.4873410053,3.930010321 C,0,2.3766867059,7.854255537,6.4852261981 C,0,2.0921668726,7.1346791627,7.6288202203 C,0,1.8097984868,5.5107454436,9.4196008961 C,0,1.6291300725,6.8505398889,9.7885817986 C,0,1.2959820331,7.3134058383,11.1385486756 C,0,1.1947748765,6.4200712761,12.2153403755 C,0,0.8802102197,6.8742311327,13.4849433765 C,0,0.6601807034,8.2433165995,13.7011870454 C,0,0.7602126181,9.1458550716,12.6304598418 C,0,1.0752583386,8.6805114003,11.365722141 C,0,0.3374688761,8.7152415885,15.0062335794 H,0,5.1421868852,8.0251416632,0.5715951128 H,0,4.6140656757,5.0904460205,3.4772334736 H,0,1.2622178013,6.3001362807,3.0684620988 H,0,0.1575756706,9.9591017078,1.1528575202 H,0,2.3226327024,8.9320538649,6.5971996939 H,0,1.7283388695,4.6322169462,10.0451678297 H,0,1.3669507112,5.3587388118,12.0683443702 H,0,0.8046729365,6.1785785371,14.3133965278 H,0,0.5900613542,10.2035789896,12.7999980709 H,0,1.1551847117,9.3700864995,10.5325828802 H,0,4.5707596256,8.5624400898,5.1078986955 H,0,4.8249282131,6.8664430218,5.5928687387 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,22) 1.7876 calculate D2E/DX2 analytically ! ! R2 R(1,23) 1.6917 calculate D2E/DX2 analytically ! ! R3 R(2,17) 1.3494 calculate D2E/DX2 analytically ! ! R4 R(3,20) 1.3709 calculate D2E/DX2 analytically ! ! R5 R(4,5) 0.9669 calculate D2E/DX2 analytically ! ! R6 R(4,14) 1.4172 calculate D2E/DX2 analytically ! ! R7 R(6,11) 1.3608 calculate D2E/DX2 analytically ! ! R8 R(6,12) 1.3219 calculate D2E/DX2 analytically ! ! R9 R(7,8) 1.3618 calculate D2E/DX2 analytically ! ! R10 R(7,11) 1.3249 calculate D2E/DX2 analytically ! ! R11 R(8,12) 1.3507 calculate D2E/DX2 analytically ! ! R12 R(8,13) 1.4427 calculate D2E/DX2 analytically ! ! R13 R(9,22) 1.3436 calculate D2E/DX2 analytically ! ! R14 R(9,24) 1.3438 calculate D2E/DX2 analytically ! ! R15 R(10,31) 1.1688 calculate D2E/DX2 analytically ! ! R16 R(11,32) 1.0813 calculate D2E/DX2 analytically ! ! R17 R(12,33) 1.0802 calculate D2E/DX2 analytically ! ! R18 R(13,14) 1.5504 calculate D2E/DX2 analytically ! ! R19 R(13,42) 1.0884 calculate D2E/DX2 analytically ! ! R20 R(13,43) 1.093 calculate D2E/DX2 analytically ! ! R21 R(14,15) 1.5614 calculate D2E/DX2 analytically ! ! R22 R(14,21) 1.4765 calculate D2E/DX2 analytically ! ! R23 R(15,16) 1.3961 calculate D2E/DX2 analytically ! ! R24 R(15,20) 1.3945 calculate D2E/DX2 analytically ! ! R25 R(16,17) 1.3884 calculate D2E/DX2 analytically ! ! R26 R(16,34) 1.0832 calculate D2E/DX2 analytically ! ! R27 R(17,18) 1.3967 calculate D2E/DX2 analytically ! ! R28 R(18,19) 1.3779 calculate D2E/DX2 analytically ! ! R29 R(18,35) 1.0888 calculate D2E/DX2 analytically ! ! R30 R(19,20) 1.3683 calculate D2E/DX2 analytically ! ! R31 R(21,22) 1.3808 calculate D2E/DX2 analytically ! ! R32 R(21,36) 1.0849 calculate D2E/DX2 analytically ! ! R33 R(23,24) 1.4014 calculate D2E/DX2 analytically ! ! R34 R(23,37) 1.0816 calculate D2E/DX2 analytically ! ! R35 R(24,25) 1.4655 calculate D2E/DX2 analytically ! ! R36 R(25,26) 1.4028 calculate D2E/DX2 analytically ! ! R37 R(25,30) 1.4033 calculate D2E/DX2 analytically ! ! R38 R(26,27) 1.3846 calculate D2E/DX2 analytically ! ! R39 R(26,38) 1.0852 calculate D2E/DX2 analytically ! ! R40 R(27,28) 1.4034 calculate D2E/DX2 analytically ! ! R41 R(27,39) 1.0844 calculate D2E/DX2 analytically ! ! R42 R(28,29) 1.4039 calculate D2E/DX2 analytically ! ! R43 R(28,31) 1.4248 calculate D2E/DX2 analytically ! ! R44 R(29,30) 1.384 calculate D2E/DX2 analytically ! ! R45 R(29,40) 1.0847 calculate D2E/DX2 analytically ! ! R46 R(30,41) 1.0844 calculate D2E/DX2 analytically ! ! A1 A(22,1,23) 88.7349 calculate D2E/DX2 analytically ! ! A2 A(5,4,14) 108.4986 calculate D2E/DX2 analytically ! ! A3 A(11,6,12) 102.1326 calculate D2E/DX2 analytically ! ! A4 A(8,7,11) 101.6845 calculate D2E/DX2 analytically ! ! A5 A(7,8,12) 109.7581 calculate D2E/DX2 analytically ! ! A6 A(7,8,13) 120.5738 calculate D2E/DX2 analytically ! ! A7 A(12,8,13) 129.2071 calculate D2E/DX2 analytically ! ! A8 A(22,9,24) 111.931 calculate D2E/DX2 analytically ! ! A9 A(6,11,7) 115.8539 calculate D2E/DX2 analytically ! ! A10 A(6,11,32) 123.0025 calculate D2E/DX2 analytically ! ! A11 A(7,11,32) 121.141 calculate D2E/DX2 analytically ! ! A12 A(6,12,8) 110.5626 calculate D2E/DX2 analytically ! ! A13 A(6,12,33) 127.0986 calculate D2E/DX2 analytically ! ! A14 A(8,12,33) 122.3384 calculate D2E/DX2 analytically ! ! A15 A(8,13,14) 111.4455 calculate D2E/DX2 analytically ! ! A16 A(8,13,42) 107.7907 calculate D2E/DX2 analytically ! ! A17 A(8,13,43) 109.5495 calculate D2E/DX2 analytically ! ! A18 A(14,13,42) 110.4257 calculate D2E/DX2 analytically ! ! A19 A(14,13,43) 108.0524 calculate D2E/DX2 analytically ! ! A20 A(42,13,43) 109.5663 calculate D2E/DX2 analytically ! ! A21 A(4,14,13) 104.2465 calculate D2E/DX2 analytically ! ! A22 A(4,14,15) 111.2392 calculate D2E/DX2 analytically ! ! A23 A(4,14,21) 112.1952 calculate D2E/DX2 analytically ! ! A24 A(13,14,15) 108.7873 calculate D2E/DX2 analytically ! ! A25 A(13,14,21) 110.8426 calculate D2E/DX2 analytically ! ! A26 A(15,14,21) 109.4006 calculate D2E/DX2 analytically ! ! A27 A(14,15,16) 119.7594 calculate D2E/DX2 analytically ! ! A28 A(14,15,20) 121.4145 calculate D2E/DX2 analytically ! ! A29 A(16,15,20) 118.4555 calculate D2E/DX2 analytically ! ! A30 A(15,16,17) 119.1381 calculate D2E/DX2 analytically ! ! A31 A(15,16,34) 121.717 calculate D2E/DX2 analytically ! ! A32 A(17,16,34) 119.0576 calculate D2E/DX2 analytically ! ! A33 A(2,17,16) 118.4658 calculate D2E/DX2 analytically ! ! A34 A(2,17,18) 119.5838 calculate D2E/DX2 analytically ! ! A35 A(16,17,18) 121.9083 calculate D2E/DX2 analytically ! ! A36 A(17,18,19) 117.8674 calculate D2E/DX2 analytically ! ! A37 A(17,18,35) 118.7959 calculate D2E/DX2 analytically ! ! A38 A(19,18,35) 123.291 calculate D2E/DX2 analytically ! ! A39 A(18,19,20) 121.0114 calculate D2E/DX2 analytically ! ! A40 A(3,20,15) 117.9609 calculate D2E/DX2 analytically ! ! A41 A(3,20,19) 120.4382 calculate D2E/DX2 analytically ! ! A42 A(15,20,19) 121.5011 calculate D2E/DX2 analytically ! ! A43 A(14,21,22) 127.9683 calculate D2E/DX2 analytically ! ! A44 A(14,21,36) 117.0608 calculate D2E/DX2 analytically ! ! A45 A(22,21,36) 114.9584 calculate D2E/DX2 analytically ! ! A46 A(1,22,9) 112.6844 calculate D2E/DX2 analytically ! ! A47 A(1,22,21) 125.2285 calculate D2E/DX2 analytically ! ! A48 A(9,22,21) 122.0051 calculate D2E/DX2 analytically ! ! A49 A(1,23,24) 111.8289 calculate D2E/DX2 analytically ! ! A50 A(1,23,37) 120.2467 calculate D2E/DX2 analytically ! ! A51 A(24,23,37) 127.9217 calculate D2E/DX2 analytically ! ! A52 A(9,24,23) 114.8101 calculate D2E/DX2 analytically ! ! A53 A(9,24,25) 120.1717 calculate D2E/DX2 analytically ! ! A54 A(23,24,25) 125.0171 calculate D2E/DX2 analytically ! ! A55 A(24,25,26) 121.4913 calculate D2E/DX2 analytically ! ! A56 A(24,25,30) 119.5098 calculate D2E/DX2 analytically ! ! A57 A(26,25,30) 118.9987 calculate D2E/DX2 analytically ! ! A58 A(25,26,27) 120.7551 calculate D2E/DX2 analytically ! ! A59 A(25,26,38) 120.4908 calculate D2E/DX2 analytically ! ! A60 A(27,26,38) 118.7535 calculate D2E/DX2 analytically ! ! A61 A(26,27,28) 119.7946 calculate D2E/DX2 analytically ! ! A62 A(26,27,39) 120.3924 calculate D2E/DX2 analytically ! ! A63 A(28,27,39) 119.8129 calculate D2E/DX2 analytically ! ! A64 A(27,28,29) 119.8977 calculate D2E/DX2 analytically ! ! A65 A(27,28,31) 119.9848 calculate D2E/DX2 analytically ! ! A66 A(29,28,31) 120.1174 calculate D2E/DX2 analytically ! ! A67 A(28,29,30) 119.8032 calculate D2E/DX2 analytically ! ! A68 A(28,29,40) 119.7697 calculate D2E/DX2 analytically ! ! A69 A(30,29,40) 120.4271 calculate D2E/DX2 analytically ! ! A70 A(25,30,29) 120.7507 calculate D2E/DX2 analytically ! ! A71 A(25,30,41) 118.9147 calculate D2E/DX2 analytically ! ! A72 A(29,30,41) 120.3345 calculate D2E/DX2 analytically ! ! A73 L(10,31,28,39,-1) 179.9735 calculate D2E/DX2 analytically ! ! A74 L(10,31,28,39,-2) 180.0076 calculate D2E/DX2 analytically ! ! D1 D(23,1,22,9) -0.8246 calculate D2E/DX2 analytically ! ! D2 D(23,1,22,21) 175.9238 calculate D2E/DX2 analytically ! ! D3 D(22,1,23,24) 0.2959 calculate D2E/DX2 analytically ! ! D4 D(22,1,23,37) 179.7426 calculate D2E/DX2 analytically ! ! D5 D(5,4,14,13) -170.7908 calculate D2E/DX2 analytically ! ! D6 D(5,4,14,15) -53.7149 calculate D2E/DX2 analytically ! ! D7 D(5,4,14,21) 69.2053 calculate D2E/DX2 analytically ! ! D8 D(12,6,11,7) 0.202 calculate D2E/DX2 analytically ! ! D9 D(12,6,11,32) 179.6193 calculate D2E/DX2 analytically ! ! D10 D(11,6,12,8) -0.6989 calculate D2E/DX2 analytically ! ! D11 D(11,6,12,33) 179.5223 calculate D2E/DX2 analytically ! ! D12 D(11,7,8,12) -0.7769 calculate D2E/DX2 analytically ! ! D13 D(11,7,8,13) -173.6764 calculate D2E/DX2 analytically ! ! D14 D(8,7,11,6) 0.3565 calculate D2E/DX2 analytically ! ! D15 D(8,7,11,32) -179.0726 calculate D2E/DX2 analytically ! ! D16 D(7,8,12,6) 0.9823 calculate D2E/DX2 analytically ! ! D17 D(7,8,12,33) -179.2265 calculate D2E/DX2 analytically ! ! D18 D(13,8,12,6) 173.0879 calculate D2E/DX2 analytically ! ! D19 D(13,8,12,33) -7.1208 calculate D2E/DX2 analytically ! ! D20 D(7,8,13,14) 98.7278 calculate D2E/DX2 analytically ! ! D21 D(7,8,13,42) -22.5931 calculate D2E/DX2 analytically ! ! D22 D(7,8,13,43) -141.7482 calculate D2E/DX2 analytically ! ! D23 D(12,8,13,14) -72.6375 calculate D2E/DX2 analytically ! ! D24 D(12,8,13,42) 166.0415 calculate D2E/DX2 analytically ! ! D25 D(12,8,13,43) 46.8864 calculate D2E/DX2 analytically ! ! D26 D(24,9,22,1) 1.1356 calculate D2E/DX2 analytically ! ! D27 D(24,9,22,21) -175.7324 calculate D2E/DX2 analytically ! ! D28 D(22,9,24,23) -0.9277 calculate D2E/DX2 analytically ! ! D29 D(22,9,24,25) 179.4329 calculate D2E/DX2 analytically ! ! D30 D(8,13,14,4) 68.0689 calculate D2E/DX2 analytically ! ! D31 D(8,13,14,15) -50.6925 calculate D2E/DX2 analytically ! ! D32 D(8,13,14,21) -171.0203 calculate D2E/DX2 analytically ! ! D33 D(42,13,14,4) -172.1572 calculate D2E/DX2 analytically ! ! D34 D(42,13,14,15) 69.0814 calculate D2E/DX2 analytically ! ! D35 D(42,13,14,21) -51.2464 calculate D2E/DX2 analytically ! ! D36 D(43,13,14,4) -52.3391 calculate D2E/DX2 analytically ! ! D37 D(43,13,14,15) -171.1005 calculate D2E/DX2 analytically ! ! D38 D(43,13,14,21) 68.5717 calculate D2E/DX2 analytically ! ! D39 D(4,14,15,16) -4.9545 calculate D2E/DX2 analytically ! ! D40 D(4,14,15,20) -177.8576 calculate D2E/DX2 analytically ! ! D41 D(13,14,15,16) 109.3195 calculate D2E/DX2 analytically ! ! D42 D(13,14,15,20) -63.5836 calculate D2E/DX2 analytically ! ! D43 D(21,14,15,16) -129.4655 calculate D2E/DX2 analytically ! ! D44 D(21,14,15,20) 57.6314 calculate D2E/DX2 analytically ! ! D45 D(4,14,21,22) 11.9948 calculate D2E/DX2 analytically ! ! D46 D(4,14,21,36) -169.3686 calculate D2E/DX2 analytically ! ! D47 D(13,14,21,22) -104.0917 calculate D2E/DX2 analytically ! ! D48 D(13,14,21,36) 74.5448 calculate D2E/DX2 analytically ! ! D49 D(15,14,21,22) 135.9462 calculate D2E/DX2 analytically ! ! D50 D(15,14,21,36) -45.4173 calculate D2E/DX2 analytically ! ! D51 D(14,15,16,17) -174.119 calculate D2E/DX2 analytically ! ! D52 D(14,15,16,34) 2.451 calculate D2E/DX2 analytically ! ! D53 D(20,15,16,17) -1.0069 calculate D2E/DX2 analytically ! ! D54 D(20,15,16,34) 175.5631 calculate D2E/DX2 analytically ! ! D55 D(14,15,20,3) -0.5544 calculate D2E/DX2 analytically ! ! D56 D(14,15,20,19) 175.8269 calculate D2E/DX2 analytically ! ! D57 D(16,15,20,3) -173.5472 calculate D2E/DX2 analytically ! ! D58 D(16,15,20,19) 2.8341 calculate D2E/DX2 analytically ! ! D59 D(15,16,17,2) -179.823 calculate D2E/DX2 analytically ! ! D60 D(15,16,17,18) -2.1942 calculate D2E/DX2 analytically ! ! D61 D(34,16,17,2) 3.5148 calculate D2E/DX2 analytically ! ! D62 D(34,16,17,18) -178.8564 calculate D2E/DX2 analytically ! ! D63 D(2,17,18,19) -178.836 calculate D2E/DX2 analytically ! ! D64 D(2,17,18,35) 3.5417 calculate D2E/DX2 analytically ! ! D65 D(16,17,18,19) 3.561 calculate D2E/DX2 analytically ! ! D66 D(16,17,18,35) -174.0613 calculate D2E/DX2 analytically ! ! D67 D(17,18,19,20) -1.7191 calculate D2E/DX2 analytically ! ! D68 D(35,18,19,20) 175.7881 calculate D2E/DX2 analytically ! ! D69 D(18,19,20,3) 174.838 calculate D2E/DX2 analytically ! ! D70 D(18,19,20,15) -1.4547 calculate D2E/DX2 analytically ! ! D71 D(14,21,22,1) 2.0232 calculate D2E/DX2 analytically ! ! D72 D(14,21,22,9) 178.485 calculate D2E/DX2 analytically ! ! D73 D(36,21,22,1) -176.6376 calculate D2E/DX2 analytically ! ! D74 D(36,21,22,9) -0.1758 calculate D2E/DX2 analytically ! ! D75 D(1,23,24,9) 0.2854 calculate D2E/DX2 analytically ! ! D76 D(1,23,24,25) 179.9048 calculate D2E/DX2 analytically ! ! D77 D(37,23,24,9) -179.1087 calculate D2E/DX2 analytically ! ! D78 D(37,23,24,25) 0.5107 calculate D2E/DX2 analytically ! ! D79 D(9,24,25,26) -177.073 calculate D2E/DX2 analytically ! ! D80 D(9,24,25,30) 2.7746 calculate D2E/DX2 analytically ! ! D81 D(23,24,25,26) 3.3266 calculate D2E/DX2 analytically ! ! D82 D(23,24,25,30) -176.8258 calculate D2E/DX2 analytically ! ! D83 D(24,25,26,27) 179.9435 calculate D2E/DX2 analytically ! ! D84 D(24,25,26,38) 0.2479 calculate D2E/DX2 analytically ! ! D85 D(30,25,26,27) 0.0951 calculate D2E/DX2 analytically ! ! D86 D(30,25,26,38) -179.6004 calculate D2E/DX2 analytically ! ! D87 D(24,25,30,29) -179.9476 calculate D2E/DX2 analytically ! ! D88 D(24,25,30,41) 0.0656 calculate D2E/DX2 analytically ! ! D89 D(26,25,30,29) -0.0962 calculate D2E/DX2 analytically ! ! D90 D(26,25,30,41) 179.9171 calculate D2E/DX2 analytically ! ! D91 D(25,26,27,28) -0.0386 calculate D2E/DX2 analytically ! ! D92 D(25,26,27,39) -179.9257 calculate D2E/DX2 analytically ! ! D93 D(38,26,27,28) 179.6622 calculate D2E/DX2 analytically ! ! D94 D(38,26,27,39) -0.2249 calculate D2E/DX2 analytically ! ! D95 D(26,27,28,29) -0.0182 calculate D2E/DX2 analytically ! ! D96 D(26,27,28,31) -179.9418 calculate D2E/DX2 analytically ! ! D97 D(39,27,28,29) 179.8695 calculate D2E/DX2 analytically ! ! D98 D(39,27,28,31) -0.0541 calculate D2E/DX2 analytically ! ! D99 D(27,28,29,30) 0.0172 calculate D2E/DX2 analytically ! ! D100 D(27,28,29,40) -179.98 calculate D2E/DX2 analytically ! ! D101 D(31,28,29,30) 179.9406 calculate D2E/DX2 analytically ! ! D102 D(31,28,29,40) -0.0566 calculate D2E/DX2 analytically ! ! D103 D(28,29,30,25) 0.0408 calculate D2E/DX2 analytically ! ! D104 D(28,29,30,41) -179.9727 calculate D2E/DX2 analytically ! ! D105 D(40,29,30,25) -179.9621 calculate D2E/DX2 analytically ! ! D106 D(40,29,30,41) 0.0244 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 2.182399 5.355488 7.776792 2 9 0 0.038833 7.365499 1.075612 3 9 0 2.833901 10.168707 4.824937 4 8 0 2.572594 5.935361 5.053807 5 1 0 1.622451 5.756038 5.051798 6 7 0 4.939690 6.172364 1.644103 7 7 0 4.794105 8.217119 2.632747 8 7 0 4.642336 7.222619 3.550568 9 7 0 1.776938 7.735733 8.788361 10 7 0 0.072894 9.101877 16.076990 11 6 0 4.972545 7.526756 1.516100 12 6 0 4.719950 6.020906 2.938770 13 6 0 4.284170 7.530513 4.913718 14 6 0 2.765727 7.335396 5.158737 15 6 0 1.975168 8.100096 4.050431 16 6 0 1.292995 7.382883 3.065884 17 6 0 0.697770 8.071911 2.017744 18 6 0 0.722575 9.466385 1.942445 19 6 0 1.426248 10.151189 2.909176 20 6 0 2.050268 9.487341 3.930010 21 6 0 2.376687 7.854256 6.485226 22 6 0 2.092167 7.134679 7.628820 23 6 0 1.809798 5.510745 9.419601 24 6 0 1.629130 6.850540 9.788582 25 6 0 1.295982 7.313406 11.138549 26 6 0 1.194775 6.420071 12.215340 27 6 0 0.880210 6.874231 13.484943 28 6 0 0.660181 8.243317 13.701187 29 6 0 0.760213 9.145855 12.630460 30 6 0 1.075258 8.680511 11.365722 31 6 0 0.337469 8.715242 15.006234 32 1 0 5.142187 8.025142 0.571595 33 1 0 4.614066 5.090446 3.477233 34 1 0 1.262218 6.300136 3.068462 35 1 0 0.157576 9.959102 1.152858 36 1 0 2.322633 8.932054 6.597200 37 1 0 1.728339 4.632217 10.045168 38 1 0 1.366951 5.358739 12.068344 39 1 0 0.804673 6.178579 14.313397 40 1 0 0.590061 10.203579 12.799998 41 1 0 1.155185 9.370086 10.532583 42 1 0 4.570760 8.562440 5.107899 43 1 0 4.824928 6.866443 5.592869 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.317159 0.000000 3 F 5.683746 5.452322 0.000000 4 O 2.811254 4.928618 4.247573 0.000000 5 H 2.810618 4.572555 4.581563 0.966920 0.000000 6 N 6.773463 5.075938 5.524745 4.157571 4.773865 7 N 6.439809 5.075681 3.529418 4.000383 4.687016 8 N 5.234351 5.228581 3.684276 2.863667 3.677533 9 N 2.617869 7.914832 4.769199 4.221528 4.231425 10 N 9.347660 15.101573 11.634861 11.738224 11.625431 11 C 7.189963 4.955961 4.743638 4.561543 5.182637 12 C 5.503490 5.214609 4.931436 3.015267 3.758929 13 C 4.164777 5.725484 3.011847 2.343849 3.201964 14 C 3.333844 4.910067 2.853720 1.417184 1.952662 15 C 4.632665 3.624718 2.369901 2.459626 2.573277 16 C 5.205192 2.352532 3.637234 2.772099 2.588246 17 C 6.538325 1.349381 4.103650 4.159025 3.927312 18 C 7.284927 2.373315 3.641389 5.056805 4.923873 19 C 6.874896 3.612056 2.377380 4.866905 4.893534 20 C 5.646892 4.086034 1.370851 3.761955 3.919701 21 C 2.819526 5.913406 2.884838 2.401978 2.650680 22 C 1.787612 6.871244 4.197291 2.880949 2.960123 23 C 1.691673 8.729179 6.622411 4.452225 4.378695 24 C 2.566824 8.871869 6.090933 4.913834 4.861595 25 C 3.990061 10.141293 7.097861 6.368110 6.291305 26 C 4.670059 11.239376 8.447311 7.308959 7.206954 27 C 6.048576 12.447520 9.469223 8.650416 8.539275 28 C 6.764256 12.671297 9.339165 9.152112 9.051213 29 C 6.320411 11.713435 8.140798 8.426011 8.346882 30 C 5.016170 10.425440 6.934653 7.044014 6.979800 31 C 8.182698 13.999043 10.583172 10.572337 10.464170 32 H 8.234212 5.170434 5.292823 5.573169 6.132666 33 H 4.946661 5.645919 5.547434 2.714235 3.445581 34 H 4.889526 2.569653 4.530036 2.406604 2.087925 35 H 8.316831 2.597469 4.548716 6.102476 5.917207 36 H 3.768677 6.177197 2.220725 3.380046 3.600777 37 H 2.423803 9.527759 7.689330 5.227297 5.119368 38 H 4.368340 11.253050 8.817861 7.140714 7.032429 39 H 6.730736 13.312934 10.491413 9.429989 9.307229 40 H 7.160456 12.075586 8.284783 9.063752 8.993389 41 H 4.976601 9.731336 6.002758 6.619922 6.581693 42 H 4.807473 6.183071 2.382611 3.301081 4.070819 43 H 3.746394 6.600104 3.931775 2.496099 3.432436 6 7 8 9 10 6 N 0.000000 7 N 2.275881 0.000000 8 N 2.196830 1.361786 0.000000 9 N 7.967907 6.872162 5.992350 0.000000 10 N 15.510512 14.276565 13.465610 7.608826 0.000000 11 C 1.360824 1.324893 2.083410 7.946153 15.443675 12 C 1.321888 2.218672 1.350716 6.769022 14.272363 13 C 3.600647 2.436040 1.442657 4.619652 12.034230 14 C 4.293182 3.357437 2.473982 3.783139 11.383324 15 C 4.277260 3.157519 2.851949 4.756052 12.217215 16 C 4.096975 3.625097 3.388021 5.753733 13.180761 17 C 4.662807 4.144788 4.316300 6.864318 14.110765 18 C 5.359444 4.314457 4.794275 7.139566 14.154163 19 C 5.456715 3.893520 4.396719 6.365707 13.278703 20 C 4.956127 3.290136 3.462912 5.171693 12.312908 21 C 5.730115 4.562585 3.760897 2.382892 9.943136 22 C 6.697109 5.782119 4.810741 1.343566 8.906116 23 C 8.407873 7.892524 6.737902 2.313031 7.761050 24 C 8.817724 7.942958 6.937627 1.343821 6.858168 25 C 10.233429 9.241332 8.293598 2.435788 5.392845 26 C 11.217700 10.392818 9.359916 3.716728 4.833533 27 C 12.537045 11.614305 10.628583 4.858415 3.511819 28 C 12.960568 11.815261 10.951459 5.063660 2.593545 29 C 12.124756 10.820772 10.060524 4.217096 3.514671 30 C 10.757997 9.503126 8.713560 2.833329 4.835114 31 C 14.359429 13.161037 12.328506 6.457047 1.168763 32 H 2.150364 2.099134 3.125408 8.883912 16.348528 33 H 2.153357 3.243711 2.133621 6.576847 13.980976 34 H 3.945748 4.042140 3.536749 5.919723 13.359867 35 H 6.119585 5.169330 5.774983 8.115825 14.948971 36 H 6.244841 4.726118 4.193466 2.555416 9.744567 37 H 9.124841 8.786036 7.575050 3.348692 7.687733 38 H 11.049491 10.437731 9.314220 4.071423 5.635150 39 H 13.327018 12.510347 11.474151 5.822031 3.491624 40 H 12.634237 11.180027 10.528960 4.857177 3.495695 41 H 10.176098 8.773738 8.094465 2.469818 5.655417 42 H 4.224506 2.509085 2.055608 4.694112 11.867719 43 H 4.010943 3.253859 2.081152 4.500787 11.725860 11 12 13 14 15 11 C 0.000000 12 C 2.086955 0.000000 13 C 3.466653 2.523735 0.000000 14 C 4.263270 3.236530 1.550411 0.000000 15 C 3.966840 3.618377 2.530054 1.561438 0.000000 16 C 3.995200 3.689873 3.519007 2.559537 1.396098 17 C 4.338495 4.607911 4.641340 3.832066 2.400908 18 C 4.691074 5.370568 5.026034 4.365789 2.807016 19 C 4.626504 5.282859 4.365071 3.844921 2.410552 20 C 4.267383 4.486194 3.128445 2.579247 1.394485 21 C 5.615866 4.629191 2.492577 1.476530 2.479895 22 C 6.768726 5.490201 3.511886 2.568128 3.708178 23 C 8.748291 7.122528 5.523129 4.732664 5.963226 24 C 8.948164 7.560515 5.592486 4.791910 5.882814 25 C 10.303114 8.979448 6.908323 6.157823 7.163909 26 C 11.400440 9.931815 8.005694 7.287068 8.372409 27 C 12.665946 11.255822 9.245732 8.549477 9.576623 28 C 12.945512 11.715394 9.532104 8.844834 9.740985 29 C 11.995592 10.925826 8.635723 7.945218 8.728495 30 C 10.655283 9.558807 7.297120 6.572190 7.393254 31 C 14.313634 13.118280 10.901326 10.235897 11.094596 32 H 1.081322 3.130298 4.453637 5.212023 4.705096 33 H 3.148040 1.080236 2.850657 3.359109 4.043554 34 H 4.204872 3.471412 3.748465 2.775167 2.170811 35 H 5.406679 6.286027 6.088587 5.452830 3.893004 36 H 5.900379 5.254143 2.940417 2.194270 2.701650 37 H 9.573308 7.834480 6.423720 5.679838 6.929934 38 H 11.360038 9.748343 8.025924 7.321641 8.495405 39 H 13.526253 12.030643 10.113782 9.433544 10.506700 40 H 12.397496 11.480181 9.109618 8.446825 9.104838 41 H 9.963286 9.032749 6.689262 5.967581 6.656090 42 H 3.759666 3.344663 1.088445 2.183201 2.840615 43 H 4.132535 2.787506 1.093003 2.156084 3.467296 16 17 18 19 20 16 C 0.000000 17 C 1.388398 0.000000 18 C 2.434846 1.396726 0.000000 19 C 2.775939 2.376706 1.377927 0.000000 20 C 2.397691 2.736687 2.390319 1.368283 0.000000 21 C 3.617801 4.777502 5.096264 4.355155 3.050024 22 C 4.639037 5.857211 6.296626 5.640729 4.383830 23 C 6.643922 7.910983 8.528599 8.004153 6.782827 24 C 6.752114 7.921180 8.320237 7.632933 6.438396 25 C 8.072964 9.171819 9.462158 8.705892 7.566899 26 C 9.200500 10.342464 10.725455 10.028934 8.876188 27 C 10.439632 11.531018 11.831035 11.085282 9.974674 28 C 10.688801 11.684760 11.822343 10.986098 9.947655 29 C 9.740279 10.667098 10.692886 9.795798 8.802197 30 C 8.403485 9.375371 9.462565 8.590650 7.542641 31 C 12.052392 13.009402 13.091031 12.230543 11.234436 32 H 4.631442 4.674011 4.846585 4.877763 4.793427 33 H 4.056352 5.133869 6.053769 6.007994 5.109868 34 H 1.083187 2.135835 3.403566 3.857835 3.394343 35 H 3.403785 2.145071 1.088780 2.175105 3.393733 36 H 3.991275 4.934717 4.951004 3.986391 2.737960 37 H 7.514392 8.793924 9.488670 9.026223 7.814795 38 H 9.227509 10.431858 10.946315 10.337382 9.151216 39 H 11.322338 12.441029 12.800658 12.092321 10.968780 40 H 10.158908 10.991479 10.883358 9.926244 9.017865 41 H 7.727843 8.625368 8.601563 7.668111 6.663999 42 H 4.037935 4.978928 5.064162 4.152886 2.931849 43 H 4.373433 5.591789 6.075738 5.435328 4.163285 21 22 23 24 25 21 C 0.000000 22 C 1.380778 0.000000 23 C 3.797888 2.433883 0.000000 24 C 3.532484 2.227040 1.401370 0.000000 25 C 4.807687 3.603338 2.543300 1.465484 0.000000 26 C 6.023953 4.727805 3.003546 2.502624 1.402772 27 C 7.224675 5.985888 4.387509 3.771542 2.423078 28 C 7.427506 6.336663 5.207739 4.264642 2.799302 29 C 6.484220 5.552957 4.962385 3.754965 2.422956 30 C 5.118169 4.169908 3.791352 2.478496 1.403319 31 C 8.803822 7.746184 6.606589 5.689410 4.224083 32 H 6.530561 7.739507 9.783364 9.933484 11.267669 33 H 4.657524 5.270155 6.584246 7.200062 8.639848 34 H 3.915559 4.709792 6.423391 6.752598 8.133520 35 H 6.147275 7.325169 9.531881 9.295395 10.392772 36 H 1.084947 2.085165 4.464784 3.872798 4.929288 37 H 4.845108 3.497631 1.081565 2.235316 2.927659 38 H 6.198256 4.836246 2.689807 2.737065 2.165705 39 H 8.158393 6.874251 5.040388 4.648140 3.407180 40 H 6.970487 6.198028 5.910798 4.625058 3.407615 41 H 4.491203 3.782436 4.069614 2.669509 2.148710 42 H 2.685612 3.812738 5.960413 5.787278 6.975170 43 H 2.786748 3.418338 5.056956 5.274219 6.588460 26 27 28 29 30 26 C 0.000000 27 C 1.384595 0.000000 28 C 2.412002 1.403413 0.000000 29 C 2.791248 2.429983 1.403937 0.000000 30 C 2.417793 2.791378 2.412017 1.383965 0.000000 31 C 3.713740 2.449125 1.424782 2.451212 3.714682 32 H 12.398997 13.647110 13.875236 12.879205 11.553467 33 H 9.477023 10.829489 11.406271 10.727538 9.361623 34 H 9.147913 10.439281 10.825583 9.989090 8.633983 35 H 11.661005 12.732595 12.675058 11.522148 10.333419 36 H 6.256646 7.331864 7.328352 6.235952 4.935385 37 H 2.861951 4.192613 5.248569 5.290929 4.308023 38 H 1.085209 2.130818 3.389172 3.876384 3.407776 39 H 2.147635 1.084423 2.158430 3.411595 3.875780 40 H 3.875878 3.411436 2.158631 1.084654 2.147626 41 H 3.396444 3.875737 3.399219 2.146479 1.084446 42 H 8.154921 9.308334 9.446643 8.452785 7.168879 43 H 7.565341 8.823021 9.218770 8.440694 7.118757 31 32 33 34 35 31 C 0.000000 32 H 15.228931 0.000000 33 H 12.819761 4.163422 0.000000 34 H 12.214675 4.925865 3.586827 0.000000 35 H 13.910269 5.378142 6.997631 4.275255 0.000000 36 H 8.642901 6.714185 5.453696 4.528075 5.948375 37 H 6.574023 10.626141 7.188543 7.188438 10.484092 38 H 4.577897 12.391019 9.188195 9.049590 11.906880 39 H 2.670761 14.527936 11.537675 11.254896 13.708059 40 H 2.673280 13.228805 11.368847 10.506734 11.657731 41 H 4.594674 10.813248 8.947465 8.071502 9.451001 42 H 10.766668 4.603615 3.836103 4.497085 6.088449 43 H 10.590882 5.162986 2.770296 4.402981 7.145797 36 37 38 39 40 36 H 0.000000 37 H 5.543489 0.000000 38 H 6.604191 2.179835 0.000000 39 H 8.332198 4.632728 2.455311 0.000000 40 H 6.564548 6.318611 4.960983 4.305469 0.000000 41 H 4.128202 4.797237 4.300502 4.960155 2.480977 42 H 2.721894 6.921173 8.305173 10.227776 8.815196 43 H 3.396603 5.865458 7.494169 9.627212 9.000738 41 42 43 41 H 0.000000 42 H 6.461087 0.000000 43 H 6.643495 1.782191 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): 0.3451951 0.0570175 0.0542885 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 2809.5249547739 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 : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ 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-32963.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37044588. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1643. Iteration 1 A*A^-1 deviation from orthogonality is 2.13D-15 for 1744 564. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1643. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2450 2010. Error on total polarization charges = 0.00866 SCF Done: E(RM06L) = -1754.61364903 A.U. after 3 cycles NFock= 3 Conv=0.50D-09 -V/T= 2.0065 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 519 NBasis= 519 NAE= 108 NBE= 108 NFC= 0 NFV= 0 NROrb= 519 NOA= 108 NOB= 108 NVA= 411 NVB= 411 **** Warning!!: The largest alpha MO coefficient is 0.10167257D+02 **** Warning!!: The smallest alpha delta epsilon is 0.10441721D-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= 7.4257, EpsInf= 1.9740) 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= 7.4257, EpsInf= 1.9740) 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= 5.11D+03 5.69D+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= 2.84D+03 7.12D+00. 129 vectors produced by pass 2 Test12= 4.44D-14 1.00D-09 XBig12= 1.91D+01 4.06D-01. 129 vectors produced by pass 3 Test12= 4.44D-14 1.00D-09 XBig12= 1.31D-01 2.49D-02. 129 vectors produced by pass 4 Test12= 4.44D-14 1.00D-09 XBig12= 2.96D-04 1.41D-03. 116 vectors produced by pass 5 Test12= 4.44D-14 1.00D-09 XBig12= 3.77D-07 4.74D-05. 27 vectors produced by pass 6 Test12= 4.44D-14 1.00D-09 XBig12= 2.60D-10 8.27D-07. 3 vectors produced by pass 7 Test12= 4.44D-14 1.00D-09 XBig12= 2.35D-13 3.90D-08. 1 vectors produced by pass 8 Test12= 4.44D-14 1.00D-09 XBig12= 2.82D-16 1.16D-09. InvSVY: IOpt=1 It= 1 EMax= 1.28D-13 Solved reduced A of dimension 792 with 132 vectors. Isotropic polarizability for W= 0.000000 596.22 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 -- -88.60701 -24.53002 -24.52767 -19.02921 -14.28536 Alpha occ. eigenvalues -- -14.21984 -14.21949 -14.20140 -14.18858 -10.17603 Alpha occ. eigenvalues -- -10.15896 -10.15254 -10.14574 -10.14006 -10.13267 Alpha occ. eigenvalues -- -10.13099 -10.12906 -10.12222 -10.11721 -10.11657 Alpha occ. eigenvalues -- -10.11110 -10.10945 -10.10030 -10.09999 -10.09903 Alpha occ. eigenvalues -- -10.09612 -10.09087 -10.07997 -10.07570 -10.05860 Alpha occ. eigenvalues -- -7.96010 -5.87146 -5.86732 -5.86386 -1.20278 Alpha occ. eigenvalues -- -1.19548 -1.05159 -1.04169 -0.95961 -0.88018 Alpha occ. eigenvalues -- -0.87751 -0.85212 -0.83854 -0.81698 -0.80040 Alpha occ. eigenvalues -- -0.79854 -0.77464 -0.74310 -0.74137 -0.71720 Alpha occ. eigenvalues -- -0.71015 -0.68540 -0.63971 -0.62718 -0.60182 Alpha occ. eigenvalues -- -0.59714 -0.58341 -0.57793 -0.56789 -0.55870 Alpha occ. eigenvalues -- -0.54548 -0.53404 -0.51558 -0.51032 -0.50011 Alpha occ. eigenvalues -- -0.49231 -0.47958 -0.46826 -0.46273 -0.45925 Alpha occ. eigenvalues -- -0.44611 -0.43501 -0.42728 -0.42558 -0.42043 Alpha occ. eigenvalues -- -0.41784 -0.41004 -0.40759 -0.40228 -0.39745 Alpha occ. eigenvalues -- -0.39160 -0.39110 -0.38683 -0.38283 -0.38034 Alpha occ. eigenvalues -- -0.37259 -0.35636 -0.35278 -0.34111 -0.33913 Alpha occ. eigenvalues -- -0.33671 -0.33472 -0.32659 -0.31925 -0.31254 Alpha occ. eigenvalues -- -0.30471 -0.30026 -0.29497 -0.28534 -0.27570 Alpha occ. eigenvalues -- -0.27236 -0.26063 -0.25219 -0.24921 -0.24110 Alpha occ. eigenvalues -- -0.23883 -0.21484 -0.17962 Alpha virt. eigenvalues -- -0.16918 -0.09882 -0.05378 -0.04287 -0.03107 Alpha virt. eigenvalues -- -0.02482 -0.01622 -0.01503 -0.00219 0.00452 Alpha virt. eigenvalues -- 0.01885 0.04625 0.06782 0.06932 0.08231 Alpha virt. eigenvalues -- 0.08678 0.10146 0.10389 0.10777 0.11763 Alpha virt. eigenvalues -- 0.12891 0.13109 0.13200 0.13483 0.14058 Alpha virt. eigenvalues -- 0.14826 0.15351 0.15710 0.16471 0.16672 Alpha virt. eigenvalues -- 0.17707 0.18133 0.19043 0.19585 0.20236 Alpha virt. eigenvalues -- 0.21242 0.21555 0.22996 0.23592 0.23917 Alpha virt. eigenvalues -- 0.25063 0.27134 0.27514 0.28088 0.28364 Alpha virt. eigenvalues -- 0.30667 0.31041 0.32227 0.33498 0.34203 Alpha virt. eigenvalues -- 0.35034 0.36241 0.36759 0.37808 0.38590 Alpha virt. eigenvalues -- 0.38923 0.40007 0.42614 0.43980 0.44920 Alpha virt. eigenvalues -- 0.45936 0.47106 0.47692 0.48382 0.48764 Alpha virt. eigenvalues -- 0.49190 0.50237 0.50892 0.51731 0.51982 Alpha virt. eigenvalues -- 0.52551 0.53066 0.53113 0.53520 0.54229 Alpha virt. eigenvalues -- 0.54555 0.54954 0.55471 0.56362 0.56439 Alpha virt. eigenvalues -- 0.57140 0.57622 0.57833 0.58356 0.58793 Alpha virt. eigenvalues -- 0.59316 0.59609 0.60087 0.60527 0.60991 Alpha virt. eigenvalues -- 0.62114 0.62576 0.63102 0.64045 0.64308 Alpha virt. eigenvalues -- 0.64604 0.64719 0.65290 0.65523 0.65875 Alpha virt. eigenvalues -- 0.68901 0.69099 0.69325 0.69694 0.70774 Alpha virt. eigenvalues -- 0.70963 0.71187 0.72196 0.73232 0.74126 Alpha virt. eigenvalues -- 0.74476 0.75036 0.75392 0.75889 0.76354 Alpha virt. eigenvalues -- 0.76791 0.77252 0.77668 0.77943 0.79116 Alpha virt. eigenvalues -- 0.79850 0.80544 0.81086 0.81410 0.82277 Alpha virt. eigenvalues -- 0.82686 0.82794 0.83666 0.84041 0.84503 Alpha virt. eigenvalues -- 0.84935 0.85679 0.86284 0.86503 0.86875 Alpha virt. eigenvalues -- 0.87541 0.88566 0.89035 0.89620 0.90846 Alpha virt. eigenvalues -- 0.91210 0.91699 0.92546 0.93812 0.95170 Alpha virt. eigenvalues -- 0.96712 0.97024 0.98252 0.98963 1.00414 Alpha virt. eigenvalues -- 1.00942 1.01909 1.03293 1.04395 1.05707 Alpha virt. eigenvalues -- 1.06780 1.08405 1.09682 1.10132 1.12088 Alpha virt. eigenvalues -- 1.12826 1.14230 1.15063 1.15965 1.16841 Alpha virt. eigenvalues -- 1.18270 1.19294 1.19584 1.20523 1.21221 Alpha virt. eigenvalues -- 1.21597 1.22745 1.23235 1.24053 1.25695 Alpha virt. eigenvalues -- 1.26816 1.27179 1.27689 1.28222 1.29607 Alpha virt. eigenvalues -- 1.30076 1.31703 1.32416 1.32849 1.33049 Alpha virt. eigenvalues -- 1.33132 1.33546 1.35336 1.35602 1.36058 Alpha virt. eigenvalues -- 1.36524 1.37584 1.38931 1.39597 1.39910 Alpha virt. eigenvalues -- 1.40853 1.43127 1.43878 1.44604 1.45181 Alpha virt. eigenvalues -- 1.46688 1.46931 1.47525 1.48814 1.49523 Alpha virt. eigenvalues -- 1.50318 1.51474 1.53084 1.53605 1.55561 Alpha virt. eigenvalues -- 1.56481 1.58070 1.60738 1.61366 1.63372 Alpha virt. eigenvalues -- 1.65671 1.66905 1.67903 1.68036 1.71077 Alpha virt. eigenvalues -- 1.71433 1.72327 1.73955 1.74534 1.74771 Alpha virt. eigenvalues -- 1.75434 1.76756 1.77438 1.78143 1.79000 Alpha virt. eigenvalues -- 1.79409 1.80810 1.81466 1.82276 1.82991 Alpha virt. eigenvalues -- 1.83512 1.85329 1.85496 1.85797 1.86685 Alpha virt. eigenvalues -- 1.87494 1.87839 1.89168 1.90240 1.90568 Alpha virt. eigenvalues -- 1.91115 1.91196 1.91848 1.93083 1.93684 Alpha virt. eigenvalues -- 1.94851 1.95824 1.96024 1.96476 1.96967 Alpha virt. eigenvalues -- 1.99200 1.99328 2.00595 2.01061 2.01640 Alpha virt. eigenvalues -- 2.02893 2.04261 2.04992 2.05050 2.06419 Alpha virt. eigenvalues -- 2.07058 2.07283 2.08896 2.09932 2.10549 Alpha virt. eigenvalues -- 2.11590 2.13158 2.13657 2.15245 2.16182 Alpha virt. eigenvalues -- 2.17659 2.19623 2.21862 2.22960 2.23547 Alpha virt. eigenvalues -- 2.24144 2.25523 2.25722 2.27487 2.28178 Alpha virt. eigenvalues -- 2.28710 2.29979 2.30547 2.31171 2.31764 Alpha virt. eigenvalues -- 2.32359 2.33138 2.35137 2.36532 2.37500 Alpha virt. eigenvalues -- 2.38069 2.39019 2.40085 2.40265 2.40702 Alpha virt. eigenvalues -- 2.41519 2.44307 2.45049 2.45658 2.46657 Alpha virt. eigenvalues -- 2.47656 2.48186 2.48874 2.49324 2.51164 Alpha virt. eigenvalues -- 2.51846 2.53024 2.53740 2.54127 2.55129 Alpha virt. eigenvalues -- 2.56335 2.57484 2.57790 2.61055 2.61446 Alpha virt. eigenvalues -- 2.61629 2.62840 2.63210 2.64161 2.64709 Alpha virt. eigenvalues -- 2.65355 2.65815 2.66050 2.67824 2.68227 Alpha virt. eigenvalues -- 2.69340 2.69515 2.71426 2.72734 2.73379 Alpha virt. eigenvalues -- 2.74167 2.77061 2.78617 2.80335 2.81095 Alpha virt. eigenvalues -- 2.83038 2.83420 2.85054 2.85592 2.86613 Alpha virt. eigenvalues -- 2.87997 2.90997 2.92475 2.93763 2.96684 Alpha virt. eigenvalues -- 2.97918 2.99705 3.01426 3.02645 3.07332 Alpha virt. eigenvalues -- 3.10296 3.10521 3.11395 3.12404 3.16981 Alpha virt. eigenvalues -- 3.18897 3.21128 3.22120 3.24245 3.26566 Alpha virt. eigenvalues -- 3.30316 3.30549 3.35385 3.37949 3.40189 Alpha virt. eigenvalues -- 3.44961 3.45144 3.45907 3.47665 3.48687 Alpha virt. eigenvalues -- 3.49242 3.53934 3.55080 3.57121 3.70880 Alpha virt. eigenvalues -- 3.85524 3.89382 4.01276 4.11749 4.12908 Alpha virt. eigenvalues -- 4.13686 4.17046 4.18618 4.20216 4.22228 Alpha virt. eigenvalues -- 4.23100 4.25790 4.26582 4.30050 4.32632 Alpha virt. eigenvalues -- 4.36523 4.39800 4.42027 4.46271 4.49744 Alpha virt. eigenvalues -- 4.50520 4.51081 4.55506 4.61128 4.71041 Alpha virt. eigenvalues -- 4.73580 4.78692 4.87381 4.99343 5.26203 Alpha virt. eigenvalues -- 5.54831 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 15.294880 -0.000000 -0.000004 0.018470 -0.003593 0.000000 2 F -0.000000 9.155383 0.000000 0.000000 0.000001 0.000000 3 F -0.000004 0.000000 9.185349 0.000010 0.000002 -0.000000 4 O 0.018470 0.000000 0.000010 8.254870 0.286477 -0.000066 5 H -0.003593 0.000001 0.000002 0.286477 0.372920 0.000004 6 N 0.000000 0.000000 -0.000000 -0.000066 0.000004 6.790494 7 N 0.000000 0.000000 -0.000062 0.000113 -0.000001 -0.068513 8 N -0.000035 -0.000000 -0.000418 -0.000687 -0.000190 -0.082478 9 N -0.069371 -0.000000 -0.000005 0.000212 -0.000001 -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 0.442605 12 C 0.000008 -0.000000 -0.000011 0.003095 -0.000261 0.500748 13 C -0.000336 0.000000 -0.001409 -0.068532 0.007984 0.005599 14 C -0.001153 -0.000022 -0.002577 0.184093 -0.017760 -0.000033 15 C 0.000638 0.003882 -0.055126 -0.036533 -0.005022 -0.000079 16 C 0.000007 -0.036167 0.002241 -0.002021 0.001906 -0.000367 17 C -0.000004 0.246418 0.000087 0.000913 0.000033 -0.000041 18 C 0.000000 -0.039056 0.002061 -0.000004 -0.000024 -0.000001 19 C -0.000001 0.003939 -0.036652 -0.000096 0.000019 0.000004 20 C -0.000043 0.000046 0.224558 0.002165 0.000250 0.000021 21 C -0.071319 0.000000 -0.001241 -0.050966 -0.004371 -0.000001 22 C 0.244794 0.000000 0.000799 -0.006841 0.001245 0.000000 23 C 0.298604 0.000000 0.000000 0.000571 -0.000116 0.000000 24 C -0.075212 0.000000 -0.000000 0.000022 -0.000001 -0.000000 25 C 0.001565 0.000000 0.000000 0.000000 0.000000 0.000000 26 C 0.000134 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 0.000107 -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 -0.039584 33 H 0.000031 0.000000 0.000000 0.003075 -0.000114 -0.027539 34 H -0.000005 -0.001109 -0.000018 0.008642 -0.001438 0.000048 35 H -0.000000 -0.000118 -0.000012 -0.000000 0.000000 0.000000 36 H 0.004033 -0.000000 0.014897 0.002606 0.000015 -0.000000 37 H -0.028494 0.000000 0.000000 -0.000000 -0.000000 0.000000 38 H 0.000018 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 0.000063 0.000000 0.000000 0.000000 -0.000000 0.000000 42 H -0.000007 -0.000000 0.009699 0.002708 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0.000000 26 C 0.001502 0.371520 -0.024535 0.000427 0.003530 0.000000 27 C 0.000081 -0.026086 0.376139 0.003259 0.000471 -0.000000 28 C -0.000000 0.002383 -0.035290 -0.036026 0.002444 0.000000 29 C 0.000000 0.000540 0.003163 0.376567 -0.030053 -0.000000 30 C -0.000169 0.003679 0.000494 -0.024388 0.376177 0.000000 31 C 0.000000 -0.000171 -0.003427 -0.003606 -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 -0.000099 34 H -0.000000 0.000000 -0.000000 0.000000 0.000000 -0.000004 35 H 0.000000 -0.000000 0.000000 -0.000000 -0.000000 -0.000000 36 H 0.000001 0.000000 0.000000 -0.000000 0.000059 -0.000035 37 H 0.441217 0.000630 0.000001 0.000000 -0.000005 0.000000 38 H 0.000630 0.529683 -0.003683 0.000016 -0.000140 0.000000 39 H 0.000001 -0.003683 0.495464 -0.000133 0.000016 0.000000 40 H 0.000000 0.000016 -0.000133 0.495770 -0.003435 0.000000 41 H -0.000005 -0.000140 0.000016 -0.003435 0.502408 0.000000 42 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.490805 43 H 0.000000 -0.000000 0.000000 -0.000000 -0.000000 -0.018494 43 1 S 0.000678 2 F -0.000000 3 F 0.000138 4 O -0.001553 5 H -0.000197 6 N 0.000078 7 N 0.002506 8 N -0.035931 9 N -0.000021 10 N 0.000000 11 C -0.000247 12 C -0.001425 13 C 0.390128 14 C -0.039550 15 C 0.005378 16 C 0.000023 17 C -0.000001 18 C -0.000000 19 C -0.000001 20 C 0.000029 21 C -0.002728 22 C 0.001091 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 0.000537 34 H -0.000010 35 H -0.000000 36 H 0.000123 37 H 0.000000 38 H -0.000000 39 H 0.000000 40 H -0.000000 41 H -0.000000 42 H -0.018494 43 H 0.511535 Mulliken charges: 1 1 S 0.385532 2 F -0.333195 3 F -0.342319 4 O -0.600744 5 H 0.362413 6 N -0.520723 7 N -0.299056 8 N -0.273439 9 N -0.512440 10 N -0.519642 11 C 0.191143 12 C 0.263699 13 C -0.082608 14 C 0.235105 15 C -0.013899 16 C -0.246927 17 C 0.415305 18 C -0.245585 19 C -0.176765 20 C 0.358217 21 C -0.124963 22 C 0.076170 23 C -0.381118 24 C 0.318720 25 C 0.065253 26 C -0.158524 27 C -0.136769 28 C 0.064544 29 C -0.131048 30 C -0.145897 31 C 0.276963 32 H 0.172772 33 H 0.197483 34 H 0.159541 35 H 0.165690 36 H 0.207356 37 H 0.227901 38 H 0.161254 39 H 0.189770 40 H 0.189449 41 H 0.179784 42 H 0.193681 43 H 0.187915 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 0.385532 2 F -0.333195 3 F -0.342319 4 O -0.238330 6 N -0.520723 7 N -0.299056 8 N -0.273439 9 N -0.512440 10 N -0.519642 11 C 0.363915 12 C 0.461182 13 C 0.298989 14 C 0.235105 15 C -0.013899 16 C -0.087386 17 C 0.415305 18 C -0.079895 19 C -0.176765 20 C 0.358217 21 C 0.082392 22 C 0.076170 23 C -0.153216 24 C 0.318720 25 C 0.065253 26 C 0.002729 27 C 0.053001 28 C 0.064544 29 C 0.058401 30 C 0.033887 31 C 0.276963 APT charges: 1 1 S 0.321538 2 F -0.819009 3 F -0.384845 4 O -0.555883 5 H 0.245809 6 N -0.614179 7 N -0.298925 8 N -0.395401 9 N -0.197993 10 N -0.622453 11 C 0.304090 12 C 0.433976 13 C 0.560399 14 C 0.119070 15 C 0.403682 16 C -0.278078 17 C 0.791692 18 C 0.535879 19 C -0.723607 20 C 0.102412 21 C 0.369027 22 C 0.176385 23 C -0.595724 24 C 0.056859 25 C 0.220887 26 C -0.167129 27 C 0.099054 28 C -0.142431 29 C 0.024421 30 C -0.204090 31 C 0.540143 32 H 0.053223 33 H 0.102620 34 H 0.111545 35 H -0.045707 36 H 0.067096 37 H 0.141061 38 H 0.067286 39 H 0.035491 40 H 0.041243 41 H 0.098981 42 H 0.046258 43 H -0.024673 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 S 0.321538 2 F -0.819009 3 F -0.384845 4 O -0.310074 6 N -0.614179 7 N -0.298925 8 N -0.395401 9 N -0.197993 10 N -0.622453 11 C 0.357313 12 C 0.536596 13 C 0.581985 14 C 0.119070 15 C 0.403682 16 C -0.166533 17 C 0.791692 18 C 0.490172 19 C -0.723607 20 C 0.102412 21 C 0.436124 22 C 0.176385 23 C -0.454663 24 C 0.056859 25 C 0.220887 26 C -0.099844 27 C 0.134545 28 C -0.142431 29 C 0.065663 30 C -0.105109 31 C 0.540143 Electronic spatial extent (au): = 102078.3191 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.1042 Y= -8.2507 Z= 4.9615 Tot= 9.6282 Quadrupole moment (field-independent basis, Debye-Ang): XX= -182.6999 YY= -298.1227 ZZ= -200.0619 XY= -12.0493 XZ= 33.0400 YZ= -40.4605 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 44.2616 YY= -71.1612 ZZ= 26.8996 XY= -12.0493 XZ= 33.0400 YZ= -40.4605 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -1150.5276 YYY= -5430.7462 ZZZ= -5398.8705 XYY= -558.2939 XXY= -1401.7814 XXZ= -1156.9588 XZZ= 11.2232 YZZ= -2396.5934 YYZ= -2024.2518 XYZ= 152.1920 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -7393.3791 YYYY= -78343.8393 ZZZZ= -114743.4222 XXXY= -8421.6504 XXXZ= -5592.0182 YYYX= -10500.5310 YYYZ= -37379.7332 ZZZX= -1724.7811 ZZZY= -53065.2122 XXYY= -12380.0131 XXZZ= -12463.5318 YYZZ= -36107.6422 XXYZ= -9032.4632 YYXZ= -1366.8805 ZZXY= -526.9543 N-N= 2.809524954774D+03 E-N=-9.726742659657D+03 KE= 1.743367789121D+03 Exact polarizability: 202.269 -47.136 467.808 -16.392-220.5221118.597 Approx polarizability: 410.448-657.4563624.487 907.168********8045.112 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 --- -2.6905 0.0012 0.0015 0.0023 3.5752 6.1975 Low frequencies --- 16.7945 23.4419 32.1958 Diagonal vibrational polarizability: 202.2800532 151.5211276 224.6410096 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 -- 16.7351 23.3767 32.1787 Red. masses -- 9.6087 4.4126 6.8301 Frc consts -- 0.0016 0.0014 0.0042 IR Inten -- 1.1437 0.2837 2.1789 Atom AN X Y Z X Y Z X Y Z 1 16 -0.11 0.01 -0.02 0.06 0.02 0.01 -0.09 -0.09 0.01 2 9 0.20 -0.04 -0.21 -0.02 0.07 -0.01 0.01 0.01 0.02 3 9 -0.16 0.02 0.00 0.04 0.01 -0.00 0.07 -0.08 0.04 4 8 -0.09 0.02 -0.01 -0.05 0.01 -0.01 0.02 -0.08 -0.01 5 1 -0.09 0.01 -0.05 -0.05 0.03 0.01 0.02 -0.08 -0.02 6 7 0.11 0.00 0.14 -0.04 -0.09 0.02 -0.06 0.23 -0.13 7 7 0.02 0.01 0.10 -0.00 -0.07 -0.02 0.05 0.13 0.09 8 7 -0.02 0.02 0.10 -0.02 -0.05 0.00 0.02 0.04 -0.01 9 7 -0.14 0.00 -0.01 -0.00 0.01 0.00 -0.02 -0.07 -0.01 10 7 0.28 -0.03 0.10 -0.08 -0.04 -0.00 0.11 0.16 -0.04 11 6 0.10 0.00 0.12 -0.01 -0.09 -0.00 0.00 0.24 0.01 12 6 0.03 0.02 0.12 -0.04 -0.06 0.02 -0.05 0.10 -0.15 13 6 -0.10 0.04 0.08 -0.02 -0.02 -0.00 0.03 -0.09 0.02 14 6 -0.12 0.02 -0.00 -0.02 0.01 -0.01 0.03 -0.09 0.01 15 6 -0.05 0.00 -0.06 -0.01 0.03 -0.01 0.03 -0.06 0.02 16 6 0.04 -0.01 -0.11 -0.02 0.04 -0.01 0.02 -0.04 0.02 17 6 0.11 -0.03 -0.16 -0.00 0.05 -0.01 0.02 -0.02 0.03 18 6 0.09 -0.03 -0.17 0.03 0.05 -0.01 0.03 -0.02 0.05 19 6 0.00 -0.01 -0.11 0.05 0.04 -0.01 0.05 -0.04 0.06 20 6 -0.07 0.01 -0.06 0.03 0.02 -0.01 0.05 -0.06 0.04 21 6 -0.17 0.02 -0.02 -0.02 0.02 -0.01 0.02 -0.09 0.01 22 6 -0.15 0.01 -0.02 0.00 0.02 0.00 -0.03 -0.09 0.00 23 6 -0.07 0.01 -0.01 0.08 0.02 0.01 -0.11 -0.06 0.01 24 6 -0.08 0.00 -0.00 0.04 0.02 0.01 -0.06 -0.05 -0.00 25 6 -0.03 -0.01 0.01 0.03 0.01 0.01 -0.05 -0.02 -0.01 26 6 0.07 -0.01 0.02 0.24 0.03 0.04 0.08 0.03 0.04 27 6 0.14 -0.01 0.04 0.21 0.02 0.04 0.12 0.07 0.03 28 6 0.12 -0.02 0.05 -0.03 -0.02 0.00 0.01 0.06 -0.03 29 6 0.02 -0.02 0.04 -0.23 -0.04 -0.03 -0.13 0.02 -0.08 30 6 -0.06 -0.01 0.02 -0.20 -0.02 -0.03 -0.16 -0.03 -0.07 31 6 0.21 -0.02 0.08 -0.06 -0.03 -0.00 0.06 0.11 -0.03 32 1 0.15 -0.01 0.12 -0.00 -0.11 -0.01 0.01 0.33 0.06 33 1 0.01 0.02 0.13 -0.06 -0.05 0.04 -0.08 0.04 -0.24 34 1 0.06 -0.01 -0.11 -0.05 0.04 -0.01 0.00 -0.04 0.00 35 1 0.16 -0.04 -0.22 0.05 0.07 -0.01 0.03 0.00 0.07 36 1 -0.21 0.02 -0.02 -0.04 0.02 -0.01 0.05 -0.09 0.02 37 1 -0.03 0.00 -0.01 0.11 0.02 0.02 -0.15 -0.05 0.02 38 1 0.09 -0.00 0.01 0.43 0.05 0.07 0.17 0.04 0.09 39 1 0.22 -0.01 0.05 0.37 0.03 0.07 0.23 0.11 0.08 40 1 -0.00 -0.02 0.05 -0.42 -0.06 -0.06 -0.21 0.01 -0.13 41 1 -0.13 -0.01 0.02 -0.36 -0.04 -0.06 -0.26 -0.06 -0.11 42 1 -0.13 0.04 0.08 -0.00 -0.02 -0.02 0.05 -0.11 0.10 43 1 -0.13 0.05 0.12 -0.03 -0.02 0.01 0.02 -0.15 -0.04 4 5 6 A A A Frequencies -- 35.6915 43.5766 50.0341 Red. masses -- 8.6087 8.9643 7.4654 Frc consts -- 0.0065 0.0100 0.0110 IR Inten -- 0.6729 1.7181 0.7292 Atom AN X Y Z X Y Z X Y Z 1 16 -0.11 0.01 -0.07 0.15 -0.10 0.02 -0.08 -0.03 -0.02 2 9 -0.24 0.00 0.17 -0.03 0.18 -0.08 0.23 0.01 -0.06 3 9 0.06 0.02 -0.06 -0.11 -0.03 0.13 -0.14 0.06 0.16 4 8 0.08 0.02 -0.02 -0.08 -0.05 -0.08 0.11 0.02 0.00 5 1 0.09 0.00 -0.05 -0.08 -0.05 -0.04 0.11 0.01 -0.02 6 7 0.30 -0.08 0.11 0.17 -0.02 0.08 -0.03 -0.11 -0.01 7 7 0.06 -0.03 -0.02 0.00 -0.02 0.05 -0.18 -0.05 -0.16 8 7 0.10 0.01 0.03 -0.01 -0.02 0.05 0.01 0.01 -0.07 9 7 -0.04 0.01 -0.04 -0.06 -0.12 -0.03 0.07 -0.02 0.01 10 7 0.17 -0.01 0.01 -0.03 0.23 -0.14 0.05 0.07 -0.03 11 6 0.18 -0.08 0.03 0.11 -0.02 0.07 -0.20 -0.12 -0.12 12 6 0.24 -0.02 0.11 0.09 -0.02 0.06 0.09 -0.03 0.02 13 6 0.05 0.06 0.00 -0.08 -0.03 0.03 0.07 0.07 -0.06 14 6 0.06 0.02 -0.02 -0.09 -0.05 -0.03 0.09 0.02 0.02 15 6 0.02 0.01 -0.01 -0.06 0.00 -0.01 0.03 0.03 0.06 16 6 -0.05 0.01 0.05 -0.04 0.06 -0.07 0.12 0.02 0.00 17 6 -0.15 0.01 0.10 -0.05 0.13 -0.02 0.10 0.02 0.01 18 6 -0.17 0.01 0.11 -0.08 0.13 0.08 -0.04 0.03 0.10 19 6 -0.09 0.01 0.05 -0.10 0.08 0.13 -0.13 0.04 0.16 20 6 -0.00 0.01 -0.01 -0.09 0.01 0.08 -0.08 0.04 0.13 21 6 0.03 0.02 -0.03 -0.12 -0.09 -0.03 0.12 -0.01 0.04 22 6 -0.03 0.02 -0.04 -0.03 -0.12 -0.02 0.06 -0.02 0.01 23 6 -0.14 0.00 -0.07 0.19 -0.09 0.04 -0.12 -0.04 -0.03 24 6 -0.09 0.00 -0.06 0.05 -0.10 0.00 -0.03 -0.03 -0.01 25 6 -0.08 -0.00 -0.05 0.04 -0.06 -0.02 -0.03 -0.02 -0.01 26 6 0.01 0.00 -0.04 -0.02 -0.02 0.01 0.01 -0.00 0.01 27 6 0.06 -0.00 -0.03 -0.04 0.05 -0.01 0.03 0.02 0.00 28 6 0.02 -0.01 -0.03 0.01 0.07 -0.07 -0.00 0.02 -0.02 29 6 -0.08 -0.01 -0.04 0.08 0.02 -0.10 -0.06 -0.00 -0.04 30 6 -0.12 -0.01 -0.05 0.09 -0.04 -0.07 -0.07 -0.02 -0.04 31 6 0.10 -0.01 -0.01 -0.01 0.15 -0.10 0.03 0.04 -0.02 32 1 0.18 -0.13 0.01 0.15 -0.02 0.08 -0.33 -0.18 -0.17 33 1 0.30 0.00 0.16 0.10 -0.03 0.06 0.25 -0.00 0.11 34 1 -0.04 0.01 0.04 -0.03 0.06 -0.13 0.23 0.01 -0.06 35 1 -0.26 0.00 0.17 -0.08 0.17 0.11 -0.06 0.02 0.11 36 1 0.06 0.02 -0.02 -0.21 -0.10 -0.01 0.17 -0.01 0.07 37 1 -0.20 -0.00 -0.09 0.31 -0.08 0.07 -0.22 -0.04 -0.05 38 1 0.05 0.01 -0.04 -0.07 -0.03 0.05 0.05 0.00 0.02 39 1 0.14 0.00 -0.02 -0.09 0.08 0.01 0.07 0.03 0.02 40 1 -0.11 -0.02 -0.04 0.12 0.03 -0.15 -0.08 -0.00 -0.06 41 1 -0.19 -0.01 -0.06 0.14 -0.08 -0.10 -0.10 -0.04 -0.05 42 1 0.02 0.07 -0.02 -0.10 -0.03 0.05 0.04 0.09 -0.13 43 1 0.05 0.09 0.04 -0.10 -0.03 0.05 0.13 0.12 -0.06 7 8 9 A A A Frequencies -- 60.1445 74.0615 87.2726 Red. masses -- 10.2031 5.7024 8.3334 Frc consts -- 0.0217 0.0184 0.0374 IR Inten -- 0.7329 1.0774 0.4999 Atom AN X Y Z X Y Z X Y Z 1 16 0.27 0.02 0.04 0.02 0.02 -0.01 -0.04 -0.04 -0.10 2 9 -0.01 0.01 0.04 0.05 -0.03 -0.02 -0.05 -0.08 0.11 3 9 0.07 0.01 -0.02 -0.10 0.04 0.05 -0.01 0.11 -0.05 4 8 0.06 0.02 0.02 0.02 0.01 0.01 0.08 0.10 0.03 5 1 0.07 -0.00 0.07 0.01 0.03 -0.02 0.08 0.07 -0.01 6 7 -0.13 -0.04 0.01 -0.13 -0.04 -0.04 -0.22 -0.04 0.14 7 7 -0.05 -0.01 -0.03 0.33 -0.05 0.03 0.09 0.02 0.05 8 7 0.00 0.01 0.00 0.01 -0.05 -0.02 0.03 0.08 0.11 9 7 -0.19 -0.02 -0.04 0.02 0.03 -0.01 0.01 -0.09 0.03 10 7 0.39 0.04 0.07 0.06 -0.03 0.02 -0.05 0.24 -0.18 11 6 -0.13 -0.04 -0.03 0.24 -0.04 0.02 -0.06 -0.05 0.08 12 6 -0.05 -0.01 0.02 -0.26 -0.04 -0.07 -0.16 0.04 0.16 13 6 0.03 0.04 0.01 0.03 -0.01 -0.02 0.02 0.16 0.08 14 6 0.04 0.03 0.02 0.03 0.01 -0.01 0.02 0.11 0.05 15 6 0.03 0.02 0.02 0.02 0.00 -0.00 0.02 0.07 0.02 16 6 0.00 0.01 0.04 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 0.00 -0.01 -0.14 -0.00 0.09 0.06 -0.04 -0.07 19 6 0.09 0.01 -0.03 -0.17 0.01 0.10 0.07 0.01 -0.11 20 6 0.06 0.01 -0.01 -0.08 0.01 0.04 0.03 0.07 -0.05 21 6 -0.02 0.02 0.00 0.04 0.02 -0.00 -0.02 0.06 0.05 22 6 -0.01 0.00 -0.00 0.03 0.02 -0.01 -0.01 -0.02 -0.00 23 6 0.12 -0.00 0.01 -0.01 0.02 -0.02 -0.02 -0.12 -0.08 24 6 -0.13 -0.02 -0.03 -0.01 0.02 -0.02 0.02 -0.13 -0.01 25 6 -0.23 -0.04 -0.05 -0.03 0.02 -0.02 0.04 -0.14 -0.01 26 6 -0.25 -0.04 -0.05 -0.03 0.01 -0.03 0.05 -0.10 0.02 27 6 -0.18 -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 0.05 -0.04 -0.05 29 6 -0.14 -0.02 -0.03 -0.03 0.01 -0.01 0.06 -0.08 -0.08 30 6 -0.22 -0.03 -0.05 -0.03 0.01 -0.01 0.06 -0.13 -0.06 31 6 0.15 0.01 0.03 0.02 -0.01 0.00 0.00 0.07 -0.10 32 1 -0.19 -0.06 -0.05 0.43 -0.05 0.05 -0.05 -0.12 0.04 33 1 -0.02 0.01 0.05 -0.55 -0.03 -0.11 -0.26 0.08 0.21 34 1 -0.03 0.01 0.06 0.15 -0.01 -0.07 -0.03 0.03 0.13 35 1 0.08 0.00 -0.02 -0.21 -0.01 0.13 0.08 -0.07 -0.12 36 1 -0.13 0.02 -0.02 0.05 0.02 -0.01 -0.02 0.05 0.10 37 1 0.24 -0.00 0.03 -0.02 0.02 -0.02 -0.03 -0.14 -0.12 38 1 -0.30 -0.05 -0.06 -0.02 0.01 -0.03 0.05 -0.11 0.05 39 1 -0.16 -0.03 -0.04 -0.02 -0.01 -0.03 0.05 -0.02 0.04 40 1 -0.09 -0.02 -0.02 -0.03 0.00 0.00 0.06 -0.08 -0.12 41 1 -0.22 -0.04 -0.05 -0.04 0.02 -0.01 0.06 -0.17 -0.09 42 1 0.03 0.04 -0.02 0.04 -0.00 -0.06 -0.02 0.18 0.02 43 1 0.05 0.05 0.01 0.03 0.02 0.00 0.03 0.22 0.14 10 11 12 A A A Frequencies -- 104.7235 129.0231 139.0523 Red. masses -- 6.8544 7.7827 9.7237 Frc consts -- 0.0443 0.0763 0.1108 IR Inten -- 2.7329 1.9525 2.2262 Atom AN X Y Z X Y Z X Y Z 1 16 -0.01 -0.02 0.04 -0.01 0.07 -0.06 -0.04 -0.05 -0.01 2 9 -0.04 -0.02 0.03 0.10 -0.03 -0.08 -0.15 0.04 0.04 3 9 -0.11 0.06 0.04 0.13 0.01 -0.16 -0.19 -0.01 0.13 4 8 -0.06 0.03 0.01 -0.19 0.03 0.04 -0.01 -0.03 -0.03 5 1 -0.06 0.03 0.10 -0.21 0.14 -0.00 -0.01 -0.03 -0.07 6 7 0.19 -0.02 -0.08 0.03 0.05 0.00 -0.10 0.02 0.09 7 7 0.03 0.00 -0.14 -0.08 -0.02 0.12 0.01 0.01 0.12 8 7 -0.12 0.02 -0.14 0.01 -0.08 0.06 0.09 0.01 0.12 9 7 0.15 -0.03 0.10 0.21 0.05 0.08 0.32 0.00 0.02 10 7 0.08 0.14 0.02 0.15 0.21 -0.05 0.20 -0.25 0.07 11 6 0.21 -0.02 -0.10 -0.06 0.06 0.08 -0.10 0.02 0.10 12 6 -0.01 0.01 -0.11 0.06 -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 -0.04 -0.00 -0.01 -0.05 17 6 -0.01 -0.00 -0.01 -0.02 -0.01 -0.02 -0.02 0.01 -0.03 18 6 0.14 -0.01 -0.14 -0.17 0.00 0.06 0.10 -0.00 -0.09 19 6 0.12 0.00 -0.13 -0.16 0.01 0.04 0.08 -0.01 -0.07 20 6 -0.03 0.04 -0.01 -0.00 0.01 -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 0.01 23 6 -0.04 -0.05 0.03 0.05 0.01 -0.04 0.01 -0.00 -0.00 24 6 0.04 -0.05 0.07 0.14 0.00 0.03 0.19 0.02 0.00 25 6 -0.02 -0.06 0.06 0.05 -0.05 0.03 0.09 0.07 -0.05 26 6 -0.05 -0.05 0.07 -0.02 -0.08 0.01 -0.01 0.07 -0.06 27 6 -0.07 -0.03 0.06 -0.11 -0.10 -0.00 -0.13 0.09 -0.10 28 6 -0.07 -0.03 0.04 -0.12 -0.10 0.00 -0.15 0.09 -0.14 29 6 -0.08 -0.05 0.03 -0.12 -0.09 0.01 -0.12 0.08 -0.14 30 6 -0.06 -0.06 0.04 -0.03 -0.07 0.02 0.00 0.06 -0.11 31 6 -0.01 0.03 0.04 -0.02 -0.01 -0.01 -0.03 -0.00 -0.07 32 1 0.36 -0.03 -0.08 -0.11 0.12 0.10 -0.17 0.02 0.09 33 1 -0.09 0.02 -0.11 0.15 -0.08 -0.06 0.04 0.01 0.11 34 1 -0.18 0.03 0.13 0.10 0.00 -0.07 -0.04 -0.01 -0.04 35 1 0.28 -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 -0.04 0.01 37 1 -0.13 -0.06 0.00 -0.02 -0.01 -0.08 -0.12 0.00 -0.01 38 1 -0.03 -0.05 0.08 0.01 -0.07 0.00 0.03 0.08 -0.03 39 1 -0.08 -0.02 0.07 -0.13 -0.11 -0.01 -0.18 0.11 -0.09 40 1 -0.10 -0.05 0.01 -0.15 -0.10 0.01 -0.16 0.08 -0.18 41 1 -0.05 -0.07 0.03 -0.01 -0.06 0.04 0.04 0.04 -0.12 42 1 -0.07 0.05 -0.18 0.08 -0.19 0.15 -0.04 0.00 0.12 43 1 -0.00 0.07 -0.15 -0.12 -0.25 0.04 -0.05 0.00 0.13 13 14 15 A A A Frequencies -- 157.2389 162.3297 178.8207 Red. masses -- 7.9268 9.3602 8.9541 Frc consts -- 0.1155 0.1453 0.1687 IR Inten -- 5.7270 9.2270 2.2742 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 0.12 -0.17 -0.20 0.10 0.01 -0.10 -0.03 0.05 3 9 0.14 -0.09 -0.17 -0.19 -0.11 0.19 -0.12 0.26 -0.10 4 8 0.20 -0.03 -0.11 0.11 -0.07 -0.03 -0.07 0.02 -0.15 5 1 0.23 -0.17 -0.12 0.12 -0.11 -0.10 -0.09 0.10 -0.04 6 7 -0.09 -0.04 0.08 -0.06 0.00 -0.02 -0.04 0.02 -0.07 7 7 0.08 0.06 -0.10 0.05 -0.01 0.02 0.03 -0.05 0.07 8 7 0.05 0.14 -0.01 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 0.00 -0.08 0.01 10 7 0.04 0.05 0.10 -0.02 0.33 -0.08 -0.11 0.00 0.08 11 6 0.00 -0.06 -0.04 -0.06 0.00 -0.01 -0.08 0.03 0.01 12 6 -0.05 0.09 0.09 0.05 -0.02 -0.01 0.10 -0.07 -0.06 13 6 0.01 0.19 -0.03 0.06 -0.02 0.01 0.08 -0.13 0.02 14 6 0.02 -0.01 -0.06 0.05 -0.06 -0.05 0.04 0.00 -0.06 15 6 -0.02 -0.05 -0.09 0.07 -0.10 -0.10 0.14 0.11 -0.11 16 6 -0.04 -0.01 -0.12 0.07 -0.06 -0.14 0.17 0.09 -0.13 17 6 -0.06 0.05 -0.09 0.01 0.01 -0.06 0.01 0.03 -0.07 18 6 -0.11 0.05 -0.00 0.10 0.00 -0.05 -0.08 0.03 -0.10 19 6 -0.06 0.00 -0.01 0.08 -0.03 -0.01 -0.07 0.05 -0.13 20 6 0.01 -0.05 -0.09 -0.01 -0.09 0.00 0.02 0.13 -0.12 21 6 -0.04 -0.10 -0.02 -0.00 0.01 -0.08 0.08 -0.08 0.00 22 6 0.04 -0.08 0.02 0.00 0.09 -0.03 0.07 -0.09 0.02 23 6 -0.02 -0.03 0.09 -0.01 0.11 -0.03 -0.10 -0.06 0.06 24 6 0.06 -0.01 0.07 -0.01 0.11 -0.02 -0.10 -0.05 0.03 25 6 0.03 0.00 0.08 -0.00 0.03 0.01 -0.10 -0.02 0.04 26 6 -0.01 0.01 0.09 0.02 -0.05 -0.04 -0.05 0.01 0.08 27 6 -0.07 0.01 0.08 0.01 -0.17 0.00 0.04 0.04 0.10 28 6 -0.09 0.00 0.08 -0.01 -0.19 0.11 0.08 0.05 0.10 29 6 -0.07 -0.01 0.07 -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 -0.05 -0.01 0.05 31 6 -0.05 0.02 0.09 -0.01 -0.08 0.07 0.02 0.04 0.10 32 1 0.01 -0.15 -0.09 -0.14 0.02 -0.01 -0.19 0.09 0.02 33 1 -0.11 0.14 0.18 0.09 -0.02 -0.01 0.18 -0.11 -0.11 34 1 -0.04 -0.01 -0.16 0.05 -0.07 -0.17 0.23 0.09 -0.12 35 1 -0.15 0.08 0.05 0.12 0.04 -0.04 -0.15 0.00 -0.07 36 1 -0.08 -0.10 -0.01 -0.03 0.01 -0.15 0.08 -0.07 0.04 37 1 -0.07 -0.02 0.10 -0.02 0.11 -0.03 -0.16 -0.05 0.06 38 1 0.01 0.01 0.10 0.04 -0.04 -0.12 -0.08 0.00 0.10 39 1 -0.09 -0.00 0.07 0.03 -0.25 -0.06 0.08 0.05 0.10 40 1 -0.08 -0.01 0.06 -0.04 -0.14 0.26 0.07 0.03 0.05 41 1 0.01 0.01 0.09 -0.04 0.09 0.19 -0.09 -0.01 0.05 42 1 -0.13 0.24 -0.08 0.04 -0.02 0.01 0.15 -0.15 0.07 43 1 0.08 0.30 0.02 0.05 -0.01 0.04 -0.01 -0.19 0.03 16 17 18 A A A Frequencies -- 192.5975 226.2696 252.7242 Red. masses -- 7.6003 7.4474 6.9275 Frc consts -- 0.1661 0.2247 0.2607 IR Inten -- 1.5681 11.5341 1.1204 Atom AN X Y Z X Y Z X Y Z 1 16 -0.15 -0.04 -0.01 0.00 -0.10 0.14 0.00 -0.05 0.10 2 9 0.00 -0.08 0.12 0.12 -0.07 0.02 -0.09 -0.02 0.10 3 9 -0.02 0.12 0.02 0.03 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 -0.10 -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 0.01 0.04 -0.12 0.06 -0.08 8 7 0.01 -0.02 -0.05 0.01 0.01 0.04 -0.22 0.10 -0.05 9 7 -0.18 -0.03 -0.05 0.05 0.03 -0.10 0.07 0.00 0.01 10 7 0.16 0.04 0.06 0.03 0.11 -0.14 0.00 0.00 -0.09 11 6 0.01 -0.01 -0.05 -0.01 0.00 0.04 0.06 -0.02 -0.01 12 6 0.02 -0.02 -0.06 -0.01 0.00 0.04 -0.12 0.07 0.05 13 6 0.04 -0.02 -0.03 -0.03 -0.00 0.01 -0.08 0.05 -0.00 14 6 0.04 0.00 -0.01 -0.02 -0.05 -0.03 -0.05 0.01 0.03 15 6 0.09 0.06 -0.00 -0.08 0.07 0.09 0.15 -0.01 -0.09 16 6 0.12 0.04 0.01 -0.16 0.07 0.15 0.33 -0.03 -0.18 17 6 0.06 -0.01 0.03 -0.04 0.02 0.07 0.11 -0.02 -0.05 18 6 0.01 -0.01 0.02 0.01 0.01 -0.01 -0.03 -0.01 0.06 19 6 0.02 0.02 -0.01 -0.00 0.03 -0.01 0.02 -0.01 0.02 20 6 0.05 0.07 0.01 -0.03 0.07 0.04 0.11 -0.01 -0.04 21 6 -0.11 -0.04 -0.04 0.02 -0.12 -0.03 -0.07 -0.00 0.02 22 6 -0.24 -0.05 -0.07 0.04 -0.10 -0.03 0.04 -0.04 0.02 23 6 0.27 0.02 0.08 -0.07 0.08 0.10 -0.06 0.01 0.07 24 6 0.15 0.02 0.04 -0.01 0.13 -0.05 -0.00 0.03 0.01 25 6 0.18 0.03 0.05 0.01 0.16 -0.09 -0.02 0.05 -0.03 26 6 0.09 0.02 0.04 0.05 0.04 -0.19 -0.00 0.00 -0.08 27 6 -0.12 -0.01 -0.00 0.04 -0.13 -0.15 0.02 -0.05 -0.07 28 6 -0.20 -0.02 -0.01 0.01 -0.16 -0.04 0.04 -0.05 -0.05 29 6 -0.10 -0.01 0.01 -0.01 -0.03 0.07 0.01 -0.00 -0.01 30 6 0.10 0.02 0.05 -0.00 0.14 0.01 -0.02 0.04 -0.03 31 6 -0.11 -0.01 0.01 0.02 -0.15 -0.05 0.04 -0.06 -0.06 32 1 0.00 -0.00 -0.05 -0.01 -0.00 0.04 0.19 -0.08 -0.02 33 1 0.03 -0.03 -0.07 -0.02 0.01 0.05 -0.20 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 0.04 0.09 38 1 0.13 0.02 0.05 0.09 0.07 -0.31 0.00 0.01 -0.13 39 1 -0.19 -0.03 -0.02 0.06 -0.22 -0.22 0.03 -0.06 -0.08 40 1 -0.15 -0.02 -0.00 -0.03 -0.06 0.21 0.00 -0.01 0.05 41 1 0.16 0.03 0.07 -0.02 0.23 0.08 -0.03 0.06 -0.02 42 1 0.06 -0.02 -0.04 -0.08 0.01 0.03 -0.12 0.06 0.01 43 1 0.06 -0.02 -0.04 -0.04 0.02 0.04 0.01 0.05 -0.08 19 20 21 A A A Frequencies -- 276.6746 283.3328 292.1056 Red. masses -- 9.8814 5.8916 6.7005 Frc consts -- 0.4457 0.2787 0.3369 IR Inten -- 0.7570 3.5288 2.3928 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 0.11 0.32 -0.10 -0.05 5 1 0.16 -0.02 0.30 -0.14 0.17 -0.00 0.37 -0.36 -0.11 6 7 0.02 0.02 -0.08 -0.04 -0.01 -0.01 0.08 0.03 -0.02 7 7 0.00 -0.06 0.05 0.09 0.03 -0.06 -0.15 -0.07 0.12 8 7 0.03 -0.11 0.00 0.12 0.05 -0.01 -0.21 -0.13 0.02 9 7 -0.15 -0.00 0.05 0.02 -0.00 0.01 0.10 0.04 0.04 10 7 0.11 -0.05 -0.14 -0.11 -0.02 -0.07 -0.08 -0.02 -0.03 11 6 -0.01 0.03 0.00 -0.02 -0.02 -0.05 0.03 0.04 0.09 12 6 0.04 -0.07 -0.09 0.06 0.04 0.02 -0.10 -0.09 -0.06 13 6 0.08 -0.01 0.01 0.04 0.01 -0.01 -0.03 -0.01 0.03 14 6 0.08 0.06 0.12 0.02 0.03 0.02 0.01 -0.05 0.02 15 6 -0.01 -0.03 -0.00 -0.01 -0.01 -0.00 0.02 -0.00 0.02 16 6 -0.03 -0.02 -0.04 -0.03 -0.01 -0.00 0.01 0.02 0.01 17 6 -0.03 0.01 -0.06 -0.02 -0.01 -0.01 0.01 0.02 0.00 18 6 -0.02 0.01 -0.07 -0.00 -0.01 -0.01 0.01 0.02 -0.01 19 6 -0.05 -0.01 -0.06 -0.01 -0.00 -0.01 0.00 -0.00 -0.00 20 6 -0.04 -0.02 -0.06 -0.02 -0.01 -0.01 0.01 0.02 0.01 21 6 0.07 0.08 0.12 0.10 0.02 0.05 -0.10 -0.04 -0.03 22 6 -0.06 0.01 0.07 -0.03 -0.02 0.00 0.00 0.03 0.02 23 6 -0.09 -0.00 0.12 0.30 0.03 0.12 0.12 0.03 0.02 24 6 -0.08 0.00 0.05 0.12 0.02 0.04 0.10 0.02 0.03 25 6 0.06 -0.00 0.02 -0.09 0.01 -0.02 -0.05 -0.02 -0.00 26 6 0.12 -0.04 -0.02 -0.17 -0.02 -0.06 -0.12 -0.03 -0.02 27 6 0.01 -0.05 -0.06 0.01 -0.02 -0.03 -0.00 -0.00 0.00 28 6 -0.08 -0.06 -0.15 0.19 -0.00 0.01 0.13 0.02 0.01 29 6 0.02 -0.01 -0.09 0.00 -0.00 -0.01 -0.00 -0.00 -0.02 30 6 0.12 0.00 -0.05 -0.17 -0.00 -0.05 -0.11 -0.03 -0.03 31 6 -0.06 -0.06 -0.17 0.17 -0.01 -0.00 0.12 0.02 0.00 32 1 -0.04 0.10 0.04 -0.08 -0.05 -0.08 0.12 0.13 0.16 33 1 0.09 -0.12 -0.16 0.09 0.05 0.06 -0.14 -0.14 -0.15 34 1 -0.06 -0.02 -0.01 -0.04 -0.01 -0.00 0.00 0.02 0.01 35 1 -0.02 -0.01 -0.08 0.01 -0.01 -0.03 0.00 0.01 -0.00 36 1 0.05 0.08 0.17 0.25 0.02 0.13 -0.16 -0.03 -0.12 37 1 -0.09 0.02 0.15 0.50 0.05 0.18 0.16 0.02 0.01 38 1 0.19 -0.02 -0.04 -0.28 -0.04 -0.10 -0.20 -0.04 -0.03 39 1 -0.01 -0.02 -0.03 0.01 -0.03 -0.03 -0.02 0.01 0.01 40 1 0.02 -0.02 -0.05 -0.01 -0.01 0.02 -0.01 -0.00 -0.03 41 1 0.18 -0.04 -0.08 -0.25 -0.01 -0.06 -0.17 -0.05 -0.06 42 1 0.15 -0.01 -0.10 0.04 0.00 0.04 -0.03 0.02 -0.13 43 1 0.08 0.02 0.04 0.03 -0.01 -0.02 0.01 0.07 0.06 22 23 24 A A A Frequencies -- 316.4054 341.6345 355.2857 Red. masses -- 10.0141 7.7527 4.6889 Frc consts -- 0.5907 0.5331 0.3487 IR Inten -- 2.3750 10.0779 11.5334 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 -0.09 -0.25 0.05 0.02 0.07 -0.21 5 1 0.04 0.11 0.02 -0.11 -0.17 0.07 0.02 0.10 -0.15 6 7 0.05 0.02 0.02 -0.02 -0.02 0.10 0.04 0.01 0.07 7 7 -0.09 -0.02 0.08 0.00 0.09 -0.08 -0.10 0.00 0.06 8 7 -0.12 -0.05 0.02 -0.03 0.15 -0.02 -0.13 -0.01 0.02 9 7 0.02 -0.13 -0.18 -0.06 0.03 -0.02 -0.12 0.00 -0.01 10 7 -0.04 0.12 0.16 0.01 0.00 0.03 0.03 -0.00 -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 -0.00 -0.05 0.11 0.11 -0.10 -0.00 0.05 13 6 0.02 0.02 0.02 -0.03 -0.10 0.01 0.04 -0.02 0.02 14 6 0.05 0.09 0.05 0.02 -0.25 0.03 0.08 0.03 0.01 15 6 -0.00 -0.00 0.00 0.04 -0.08 0.07 -0.01 0.02 -0.01 16 6 -0.01 -0.03 0.01 0.01 -0.06 0.03 0.02 0.00 -0.03 17 6 -0.00 -0.01 0.00 0.02 -0.04 0.02 -0.00 -0.00 -0.03 18 6 0.01 -0.01 -0.01 0.05 -0.06 0.03 -0.00 -0.00 -0.05 19 6 -0.01 0.01 -0.02 0.01 -0.12 0.05 -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 0.11 0.06 0.01 0.18 -0.10 -0.00 0.33 -0.01 0.10 22 6 0.05 -0.14 -0.15 -0.01 0.02 0.00 -0.01 0.01 0.02 23 6 0.07 -0.06 -0.13 0.04 0.02 -0.05 0.08 0.01 0.03 24 6 0.03 -0.03 -0.12 -0.03 0.00 -0.03 -0.06 0.00 0.00 25 6 0.01 0.14 -0.11 -0.00 -0.02 -0.00 -0.02 -0.00 0.01 26 6 0.00 0.16 -0.10 0.02 -0.00 0.02 0.03 -0.01 0.01 27 6 0.01 0.04 -0.03 0.01 0.01 0.01 0.02 -0.00 0.00 28 6 -0.04 0.00 0.15 -0.03 0.01 0.01 -0.03 -0.01 -0.02 29 6 -0.04 0.02 0.16 0.01 -0.00 -0.00 0.01 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 -0.05 -0.03 0.20 -0.03 0.02 0.01 -0.04 -0.01 -0.03 32 1 0.07 0.07 0.10 0.06 -0.13 -0.06 0.10 0.02 0.10 33 1 -0.08 -0.06 -0.05 -0.09 0.18 0.21 -0.15 0.00 0.04 34 1 -0.01 -0.03 0.02 0.00 -0.06 0.05 0.04 0.00 -0.07 35 1 0.01 -0.04 -0.03 0.07 -0.05 0.02 0.03 -0.01 -0.07 36 1 0.14 0.04 0.18 0.44 -0.07 -0.12 0.70 0.00 0.18 37 1 0.11 -0.05 -0.10 0.11 0.01 -0.05 0.21 0.02 0.06 38 1 0.01 0.17 -0.14 0.02 -0.01 0.03 0.04 -0.00 0.01 39 1 0.05 -0.09 -0.14 0.01 0.02 0.02 0.03 0.01 0.01 40 1 -0.04 0.02 0.19 0.02 0.00 -0.02 0.03 0.00 0.00 41 1 -0.06 0.28 0.19 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 -0.12 0.01 -0.10 -0.04 25 26 27 A A A Frequencies -- 374.3109 398.4642 404.3569 Red. masses -- 8.1779 4.0389 2.9593 Frc consts -- 0.6751 0.3778 0.2851 IR Inten -- 1.5732 14.7246 0.0122 Atom AN X Y Z X Y Z X Y Z 1 16 -0.00 0.01 0.00 -0.00 0.01 -0.00 -0.00 0.00 0.00 2 9 0.09 -0.03 -0.17 0.07 -0.12 0.09 0.00 -0.01 0.00 3 9 -0.10 0.05 0.19 -0.05 -0.08 -0.00 0.00 0.00 0.00 4 8 -0.00 0.01 -0.00 0.09 -0.09 0.15 -0.00 -0.01 0.01 5 1 -0.00 0.02 0.05 0.10 -0.15 -0.16 -0.00 -0.01 0.00 6 7 0.02 0.00 0.01 0.00 -0.02 0.05 -0.00 0.00 -0.00 7 7 -0.04 0.00 0.01 -0.01 0.05 -0.06 0.00 -0.00 0.00 8 7 -0.04 0.00 -0.00 -0.03 0.08 -0.02 0.00 -0.00 0.00 9 7 -0.01 0.00 -0.00 -0.00 0.01 -0.01 -0.00 -0.00 0.00 10 7 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 11 6 0.00 0.00 0.01 0.02 -0.03 -0.02 -0.00 0.00 0.00 12 6 -0.02 0.00 0.01 -0.03 0.06 0.05 0.00 -0.00 -0.00 13 6 0.01 0.00 0.00 0.05 -0.16 0.04 -0.01 0.01 -0.00 14 6 0.02 0.00 0.00 0.02 -0.05 0.00 -0.00 -0.01 -0.00 15 6 0.11 0.02 -0.09 0.03 0.00 -0.04 -0.00 -0.00 -0.00 16 6 -0.10 0.01 0.04 -0.06 0.13 -0.03 0.00 0.00 -0.00 17 6 -0.25 -0.02 0.09 -0.05 0.15 -0.03 0.00 0.00 -0.00 18 6 -0.30 -0.02 0.19 -0.05 0.16 -0.10 -0.00 0.01 -0.00 19 6 0.32 -0.07 -0.21 -0.04 0.10 -0.04 0.00 0.00 0.00 20 6 0.31 -0.00 -0.16 -0.02 0.01 -0.08 0.00 -0.00 -0.00 21 6 0.04 -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 -0.00 0.01 0.00 0.00 23 6 0.01 0.01 0.01 0.00 0.01 -0.01 -0.00 -0.00 -0.00 24 6 -0.01 0.00 -0.00 -0.00 0.01 -0.01 -0.01 -0.00 -0.00 25 6 -0.00 -0.01 0.00 -0.00 -0.01 0.00 0.01 0.00 0.00 26 6 0.00 -0.01 0.01 -0.00 -0.01 0.01 -0.20 -0.03 -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 0.01 0.02 0.05 -0.09 -0.04 -0.01 0.00 0.00 33 1 -0.03 0.00 0.01 -0.06 0.10 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 -0.48 0.06 0.37 -0.00 0.18 -0.11 -0.00 0.01 0.00 36 1 0.08 -0.00 0.02 0.00 -0.02 -0.04 0.01 -0.00 -0.00 37 1 0.03 0.01 0.01 0.00 0.01 -0.00 0.04 -0.00 0.00 38 1 0.00 -0.01 0.01 -0.00 -0.01 0.02 -0.46 -0.06 -0.09 39 1 0.01 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 0.09 42 1 0.00 0.01 -0.01 0.26 -0.28 0.37 -0.03 0.02 -0.03 43 1 0.03 0.01 -0.01 -0.08 -0.49 -0.18 0.01 0.04 0.01 28 29 30 A A A Frequencies -- 409.7119 448.8030 449.8328 Red. masses -- 2.6001 6.0150 8.1982 Frc consts -- 0.2572 0.7138 0.9774 IR Inten -- 1.2935 32.2546 127.3784 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 0.02 -0.02 2 9 0.03 -0.08 0.06 -0.05 -0.07 -0.06 0.17 0.21 0.19 3 9 0.01 -0.01 -0.00 0.06 0.04 0.04 -0.21 -0.11 -0.21 4 8 -0.03 -0.10 0.08 0.06 -0.02 -0.03 -0.05 -0.01 -0.07 5 1 -0.03 -0.10 -0.02 0.08 -0.12 -0.25 -0.06 0.08 -0.51 6 7 -0.01 0.02 -0.02 -0.02 -0.01 -0.03 0.00 -0.00 -0.02 7 7 0.02 -0.03 0.05 0.05 0.00 -0.03 0.01 -0.01 -0.01 8 7 0.03 -0.05 0.02 0.03 0.01 -0.01 0.00 -0.01 -0.00 9 7 -0.03 0.01 -0.01 0.02 -0.11 0.18 0.02 -0.03 0.07 10 7 0.01 0.00 0.01 0.07 0.03 -0.05 0.04 0.01 -0.02 11 6 -0.02 0.02 0.02 -0.01 -0.01 -0.04 -0.00 0.00 -0.01 12 6 0.03 -0.04 -0.02 0.04 0.01 -0.01 0.01 -0.01 -0.02 13 6 -0.10 0.14 -0.05 -0.02 -0.04 0.02 0.01 0.02 0.01 14 6 -0.04 -0.09 -0.01 -0.06 -0.00 0.06 -0.00 -0.01 0.01 15 6 -0.02 -0.02 -0.00 -0.06 0.02 0.05 0.02 -0.10 0.03 16 6 0.02 0.06 -0.07 0.03 0.06 -0.06 0.06 -0.14 0.10 17 6 -0.01 0.08 -0.04 -0.04 -0.00 -0.08 0.10 0.06 0.25 18 6 -0.03 0.09 -0.02 -0.03 0.01 -0.02 -0.04 0.02 0.08 19 6 0.02 0.02 -0.00 0.04 -0.07 0.00 0.07 0.14 -0.14 20 6 0.01 -0.01 -0.01 0.00 0.02 0.08 -0.06 -0.12 -0.22 21 6 0.10 -0.04 0.01 -0.07 -0.01 0.10 -0.05 -0.02 0.03 22 6 0.01 0.00 0.00 0.03 0.01 0.14 0.02 -0.00 0.06 23 6 0.03 0.01 -0.01 0.11 -0.15 0.02 0.05 -0.05 0.00 24 6 -0.03 0.00 -0.01 -0.06 -0.16 0.10 -0.03 -0.04 0.04 25 6 -0.02 -0.01 -0.00 -0.17 0.11 -0.03 -0.09 0.04 -0.00 26 6 0.02 -0.00 0.01 0.00 0.11 -0.07 -0.00 0.03 -0.02 27 6 0.00 0.00 0.00 0.10 0.01 -0.03 0.05 0.00 -0.00 28 6 -0.02 0.00 -0.00 -0.05 -0.04 -0.03 -0.03 -0.01 -0.02 29 6 0.03 0.00 0.00 0.07 0.09 0.07 0.04 0.04 0.03 30 6 -0.00 -0.01 -0.00 -0.02 0.17 0.01 -0.01 0.06 0.01 31 6 -0.03 0.00 -0.00 -0.13 -0.14 -0.04 -0.07 -0.05 -0.03 32 1 -0.05 0.06 0.04 -0.03 -0.02 -0.05 -0.01 0.01 -0.01 33 1 0.06 -0.07 -0.07 0.07 0.01 -0.01 0.01 -0.01 -0.02 34 1 -0.00 0.06 -0.13 0.08 0.05 -0.08 0.02 -0.14 -0.08 35 1 -0.03 0.14 0.01 -0.01 0.10 0.03 -0.18 -0.22 0.04 36 1 0.26 -0.03 0.00 -0.11 -0.00 0.07 -0.10 -0.02 -0.00 37 1 0.08 0.01 0.00 0.20 -0.25 -0.11 0.08 -0.08 -0.04 38 1 0.05 -0.00 0.02 0.12 0.14 -0.17 0.06 0.05 -0.05 39 1 0.01 0.01 0.01 0.25 -0.01 -0.04 0.12 0.01 0.00 40 1 0.07 0.01 0.00 0.19 0.09 0.21 0.10 0.04 0.08 41 1 0.00 -0.01 -0.00 0.07 0.23 0.06 0.04 0.08 0.02 42 1 -0.42 0.28 -0.37 0.07 -0.09 0.13 -0.06 0.06 -0.06 43 1 0.11 0.53 0.17 -0.09 -0.16 -0.03 0.07 0.10 0.03 31 32 33 A A A Frequencies -- 457.9858 482.5191 491.2297 Red. masses -- 5.5654 4.7619 1.1835 Frc consts -- 0.6878 0.6532 0.1683 IR Inten -- 0.6604 15.0939 26.4902 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 -0.01 2 9 0.00 -0.00 0.01 -0.02 0.01 -0.00 0.00 0.02 0.02 3 9 -0.01 -0.02 -0.02 0.04 0.00 -0.03 -0.01 -0.03 -0.00 4 8 0.00 -0.03 -0.03 0.06 -0.01 0.04 0.02 -0.01 -0.02 5 1 0.01 -0.05 0.04 0.08 -0.09 -0.43 0.04 -0.13 0.97 6 7 -0.01 -0.00 -0.01 -0.02 -0.01 -0.00 -0.01 -0.00 0.01 7 7 0.02 -0.00 -0.01 0.04 0.00 -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 -0.00 -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 0.00 0.01 0.01 13 6 -0.01 -0.00 0.00 -0.05 -0.05 -0.01 -0.02 -0.02 -0.00 14 6 -0.01 -0.03 0.05 -0.06 0.02 -0.01 -0.01 -0.01 0.00 15 6 -0.05 -0.01 0.05 -0.24 0.05 0.16 -0.03 0.02 0.00 16 6 0.04 0.02 -0.04 0.15 -0.01 -0.08 0.03 -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 0.01 0.00 19 6 0.05 -0.01 -0.05 0.24 0.01 -0.17 0.01 0.02 -0.04 20 6 -0.03 -0.01 -0.00 -0.21 0.06 0.13 -0.02 0.02 -0.01 21 6 0.05 -0.02 0.09 0.02 -0.00 0.00 0.01 0.00 -0.01 22 6 -0.12 -0.01 0.05 0.00 -0.02 -0.03 0.01 0.01 0.00 23 6 -0.13 -0.10 -0.04 -0.00 0.07 -0.01 0.02 -0.01 0.00 24 6 0.06 -0.08 0.08 0.00 0.07 -0.04 0.01 -0.01 -0.00 25 6 0.26 0.11 0.06 -0.00 -0.04 -0.01 -0.01 -0.00 -0.02 26 6 0.02 0.07 -0.03 -0.00 -0.03 0.01 -0.00 0.01 -0.01 27 6 -0.16 -0.02 -0.06 0.00 0.00 0.01 0.01 0.00 -0.01 28 6 0.10 -0.00 0.01 -0.00 0.01 0.01 -0.00 0.00 0.00 29 6 -0.17 0.03 -0.00 0.01 -0.03 -0.02 0.01 -0.00 0.00 30 6 -0.00 0.10 0.01 0.01 -0.06 -0.00 -0.00 -0.00 -0.01 31 6 0.27 -0.04 0.05 -0.02 0.05 0.00 -0.02 -0.00 0.01 32 1 -0.02 -0.00 -0.01 -0.03 -0.01 -0.01 -0.00 -0.01 -0.00 33 1 0.03 0.00 -0.00 0.05 0.01 0.02 0.01 0.01 0.01 34 1 0.06 0.02 -0.08 0.41 -0.02 -0.21 0.01 0.00 0.09 35 1 -0.11 0.05 0.04 -0.22 -0.02 0.18 -0.11 -0.02 0.05 36 1 0.18 -0.01 0.09 0.07 -0.00 0.04 -0.00 0.00 -0.03 37 1 -0.18 -0.17 -0.14 -0.02 0.11 0.05 0.04 -0.02 -0.00 38 1 -0.14 0.06 -0.14 -0.00 -0.04 0.05 0.00 0.01 -0.01 39 1 -0.40 -0.07 -0.13 0.01 0.01 0.02 0.03 -0.00 -0.01 40 1 -0.42 -0.01 0.02 0.03 -0.02 -0.05 0.03 0.00 -0.00 41 1 -0.19 0.10 -0.01 0.02 -0.06 -0.01 0.00 0.01 0.00 42 1 -0.04 0.01 -0.00 0.09 -0.12 0.14 -0.01 -0.03 0.02 43 1 0.03 0.02 0.00 -0.19 -0.22 -0.05 -0.03 -0.04 -0.01 34 35 36 A A A Frequencies -- 537.9754 542.3168 555.8145 Red. masses -- 5.8635 7.4478 6.7240 Frc consts -- 0.9998 1.2906 1.2239 IR Inten -- 377.3514 28.3728 6.6511 Atom AN X Y Z X Y Z X Y Z 1 16 0.03 -0.02 -0.04 -0.03 0.16 0.13 -0.08 -0.03 -0.01 2 9 -0.04 0.04 -0.05 -0.02 0.02 -0.02 0.02 0.00 0.02 3 9 0.06 -0.04 0.10 0.02 -0.02 0.05 -0.00 0.03 -0.00 4 8 0.06 -0.10 0.08 0.02 -0.04 0.04 0.05 0.01 -0.01 5 1 0.09 -0.27 -0.19 0.03 -0.09 -0.39 0.08 -0.15 -0.04 6 7 -0.02 -0.00 -0.00 -0.01 -0.00 -0.00 -0.02 -0.00 -0.00 7 7 0.04 0.00 -0.00 0.02 0.00 -0.00 0.03 0.00 -0.00 8 7 0.01 0.00 0.00 0.01 0.00 0.00 0.01 0.00 0.00 9 7 0.02 0.00 0.01 0.01 -0.06 0.02 -0.17 -0.01 -0.03 10 7 0.03 -0.04 -0.10 -0.06 0.11 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 0.01 0.00 0.00 0.03 0.00 0.00 13 6 -0.13 -0.03 -0.03 -0.05 -0.01 -0.01 -0.13 -0.03 -0.02 14 6 -0.11 -0.03 -0.05 -0.04 -0.02 -0.02 -0.11 0.04 -0.05 15 6 -0.01 0.16 -0.08 -0.00 0.08 -0.03 -0.03 -0.02 -0.03 16 6 0.02 -0.06 0.09 0.00 -0.02 0.05 0.00 -0.04 -0.02 17 6 0.08 -0.14 0.02 0.04 -0.07 0.01 -0.01 -0.00 0.03 18 6 0.03 -0.14 0.04 0.02 -0.07 0.01 0.03 -0.01 0.03 19 6 -0.13 0.27 -0.06 -0.07 0.12 -0.03 -0.01 0.01 0.05 20 6 0.05 0.20 -0.15 0.03 0.09 -0.07 0.06 -0.02 -0.03 21 6 0.05 -0.06 -0.01 0.02 -0.04 0.00 0.01 0.07 -0.00 22 6 -0.05 -0.03 -0.01 -0.04 -0.02 0.01 0.43 0.06 0.09 23 6 -0.01 0.03 -0.04 -0.01 -0.13 0.06 0.11 0.00 0.03 24 6 -0.02 0.03 0.04 0.01 -0.12 -0.06 -0.17 -0.01 -0.04 25 6 -0.02 0.03 0.09 0.05 -0.06 -0.20 -0.02 -0.01 -0.01 26 6 -0.02 -0.01 0.09 0.04 0.03 -0.20 0.11 0.01 0.02 27 6 -0.01 -0.02 0.08 0.03 0.05 -0.20 -0.10 -0.01 -0.02 28 6 0.01 -0.01 -0.03 -0.02 0.03 0.07 -0.13 -0.02 -0.02 29 6 -0.02 0.06 0.05 0.03 -0.11 -0.12 -0.09 -0.02 -0.02 30 6 -0.02 0.05 0.06 0.05 -0.10 -0.15 0.11 0.01 0.02 31 6 0.02 -0.02 -0.10 -0.04 0.01 0.24 0.28 0.04 0.06 32 1 -0.03 -0.01 -0.01 -0.01 -0.00 -0.01 -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 -0.02 0.12 -0.01 -0.04 -0.01 35 1 -0.08 -0.38 -0.03 -0.04 -0.18 -0.02 0.09 -0.01 -0.00 36 1 0.32 -0.06 0.05 0.16 -0.04 0.05 -0.32 0.06 -0.08 37 1 0.05 0.03 -0.03 0.02 -0.17 0.01 0.25 0.02 0.07 38 1 -0.02 -0.01 0.05 0.03 0.02 -0.14 0.28 0.03 0.06 39 1 -0.04 0.04 0.13 0.06 -0.09 -0.31 -0.01 -0.00 -0.01 40 1 -0.04 0.04 0.12 0.06 -0.08 -0.28 0.01 -0.00 -0.00 41 1 -0.02 0.03 0.04 0.03 -0.05 -0.11 0.27 0.03 0.05 42 1 -0.14 -0.04 0.03 -0.06 -0.01 0.01 -0.02 -0.08 0.09 43 1 -0.18 -0.05 -0.01 -0.07 -0.01 -0.00 -0.27 -0.15 -0.03 37 38 39 A A A Frequencies -- 563.7151 572.7644 577.4343 Red. masses -- 4.0076 7.1350 3.6250 Frc consts -- 0.7503 1.3791 0.7121 IR Inten -- 42.0640 4.6992 32.4342 Atom AN X Y Z X Y Z X Y Z 1 16 0.02 -0.06 0.01 -0.00 0.05 -0.00 0.02 0.01 -0.00 2 9 -0.02 -0.01 0.06 -0.01 0.00 -0.00 -0.03 -0.00 -0.00 3 9 -0.06 0.04 -0.01 -0.00 -0.01 0.00 -0.01 -0.02 0.01 4 8 0.07 0.06 -0.04 -0.01 -0.00 0.00 -0.03 -0.01 0.01 5 1 0.11 -0.13 -0.20 -0.01 0.02 -0.02 -0.05 0.10 -0.03 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 0.10 0.01 0.01 10 7 0.01 0.01 0.02 -0.01 -0.14 0.06 -0.08 -0.00 -0.03 11 6 -0.01 -0.01 -0.02 0.00 -0.00 -0.00 0.01 0.00 0.00 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 0.08 0.02 0.01 14 6 -0.11 0.06 0.01 0.01 -0.00 0.02 0.07 -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 -0.04 0.03 0.03 17 6 0.22 0.02 -0.15 0.04 -0.00 -0.03 0.12 -0.01 -0.09 18 6 -0.01 0.04 0.06 -0.02 0.00 -0.01 -0.04 0.01 -0.00 19 6 -0.02 -0.06 0.09 -0.01 -0.01 -0.01 0.01 -0.01 -0.03 20 6 0.18 -0.10 -0.08 0.01 0.00 -0.01 -0.01 0.01 -0.00 21 6 0.04 0.09 0.06 -0.01 -0.03 0.01 -0.02 -0.04 -0.01 22 6 -0.09 0.04 -0.01 -0.01 -0.04 0.00 -0.14 -0.03 -0.03 23 6 -0.02 0.02 -0.01 0.00 -0.03 0.02 0.01 0.01 0.00 24 6 0.02 0.02 -0.01 -0.00 -0.03 0.00 0.02 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 -0.01 -0.01 -0.02 -0.00 0.13 -0.02 0.04 -0.01 0.02 27 6 0.02 0.00 -0.02 -0.00 -0.21 0.12 -0.02 0.02 -0.01 28 6 0.03 0.01 0.01 -0.02 -0.17 0.06 -0.21 -0.01 -0.05 29 6 0.02 -0.01 -0.01 0.02 -0.25 0.03 -0.03 0.03 -0.00 30 6 -0.01 -0.02 -0.01 0.01 0.10 -0.07 0.05 -0.00 0.02 31 6 -0.06 0.01 0.00 0.01 0.52 -0.18 0.24 -0.02 0.06 32 1 -0.04 -0.01 -0.02 0.00 0.00 -0.00 0.01 0.00 0.01 33 1 0.10 0.00 0.00 -0.00 -0.00 -0.00 -0.05 -0.00 -0.01 34 1 -0.39 -0.00 0.08 -0.05 0.02 0.03 -0.15 0.03 0.09 35 1 -0.34 0.10 0.34 -0.08 0.00 0.04 -0.25 0.01 0.15 36 1 0.27 0.10 0.13 -0.02 -0.03 0.04 0.07 -0.04 0.02 37 1 -0.03 0.06 0.03 0.01 -0.07 -0.03 -0.06 0.01 -0.01 38 1 -0.06 -0.02 -0.02 0.09 0.17 -0.21 0.41 0.04 0.11 39 1 -0.01 -0.01 -0.03 0.09 -0.36 0.01 0.33 0.09 0.08 40 1 -0.02 -0.01 -0.03 0.03 -0.28 0.23 0.31 0.07 0.05 41 1 -0.06 -0.02 -0.02 0.02 0.26 0.07 0.41 0.02 0.08 42 1 0.03 -0.10 0.13 0.01 0.01 -0.01 0.03 0.04 -0.05 43 1 -0.29 -0.19 -0.03 0.04 0.02 0.01 0.15 0.08 0.02 40 41 42 A A A Frequencies -- 584.7886 598.3109 632.1975 Red. masses -- 3.7178 7.6423 8.7946 Frc consts -- 0.7491 1.6119 2.0710 IR Inten -- 28.5236 54.0718 373.5141 Atom AN X Y Z X Y Z X Y Z 1 16 -0.03 0.06 -0.00 0.01 -0.11 -0.09 -0.01 0.21 0.02 2 9 -0.05 -0.01 -0.01 -0.01 0.10 -0.02 0.06 0.12 0.08 3 9 -0.00 -0.02 0.01 0.03 -0.09 0.07 0.01 -0.02 0.04 4 8 -0.05 -0.02 0.03 -0.02 -0.06 -0.06 0.04 0.10 0.05 5 1 -0.09 0.17 -0.17 -0.03 -0.03 -0.14 0.06 -0.01 0.02 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 -0.03 0.08 -0.00 0.03 8 7 0.01 -0.00 -0.00 -0.03 0.00 0.00 -0.07 -0.00 -0.02 9 7 -0.07 -0.05 -0.05 -0.06 0.18 0.06 0.07 -0.16 -0.21 10 7 0.03 0.00 -0.02 -0.01 0.02 0.07 0.01 -0.02 -0.07 11 6 0.01 0.01 0.02 -0.00 -0.01 -0.04 -0.02 0.00 0.01 12 6 -0.05 -0.00 0.01 0.04 0.01 -0.03 0.08 -0.01 0.02 13 6 0.12 0.02 -0.01 0.02 0.02 0.10 -0.13 -0.01 -0.05 14 6 0.10 -0.03 -0.02 0.01 -0.06 0.21 -0.07 0.08 -0.02 15 6 -0.04 0.02 0.06 0.05 0.08 0.17 -0.04 0.03 0.08 16 6 -0.08 0.04 0.06 0.10 0.15 0.10 0.08 0.08 0.02 17 6 0.22 -0.03 -0.16 0.01 0.01 0.01 -0.02 0.05 0.07 18 6 -0.06 -0.00 0.03 -0.13 -0.05 -0.21 -0.08 -0.03 -0.18 19 6 0.03 0.02 -0.05 -0.16 -0.16 -0.11 -0.11 -0.32 -0.02 20 6 -0.02 0.03 -0.00 0.07 0.04 -0.09 0.13 -0.05 -0.03 21 6 -0.02 -0.06 -0.06 -0.09 -0.08 0.19 0.04 -0.13 -0.02 22 6 0.20 -0.05 0.02 0.07 0.01 0.19 0.03 -0.31 -0.15 23 6 0.02 -0.01 0.02 0.02 0.14 -0.07 -0.02 0.02 0.06 24 6 -0.03 -0.02 -0.00 -0.01 0.11 -0.03 0.00 0.01 -0.05 25 6 0.06 0.01 0.03 0.03 -0.03 -0.03 -0.01 -0.01 0.03 26 6 -0.01 -0.00 0.02 0.02 -0.04 -0.07 -0.01 -0.02 0.08 27 6 -0.01 0.01 0.02 0.01 0.01 -0.08 -0.01 0.02 0.07 28 6 0.08 0.02 0.01 0.02 0.02 0.01 -0.00 0.01 -0.01 29 6 -0.00 0.02 0.01 0.01 -0.02 -0.03 -0.01 0.04 0.04 30 6 -0.02 0.00 0.01 0.01 -0.05 -0.02 -0.01 -0.02 0.06 31 6 -0.07 -0.05 -0.02 -0.03 0.05 0.04 0.02 -0.05 -0.04 32 1 0.03 0.01 0.02 -0.02 -0.01 -0.05 -0.03 0.00 0.01 33 1 -0.11 0.00 0.00 0.11 -0.01 -0.04 0.23 -0.01 0.05 34 1 -0.27 0.04 0.17 0.12 0.15 0.13 0.15 0.09 -0.03 35 1 -0.44 -0.01 0.29 -0.13 -0.13 -0.25 -0.02 -0.02 -0.20 36 1 -0.34 -0.07 -0.12 -0.31 -0.09 0.10 -0.01 -0.17 0.26 37 1 0.03 -0.04 -0.01 -0.04 0.23 0.04 0.04 -0.05 -0.02 38 1 -0.16 -0.03 -0.00 -0.01 -0.05 -0.05 -0.02 -0.03 0.11 39 1 -0.17 0.01 0.00 -0.01 -0.02 -0.11 -0.03 0.08 0.12 40 1 -0.15 0.00 -0.01 -0.01 -0.02 -0.10 -0.01 0.04 0.05 41 1 -0.15 -0.03 -0.02 -0.02 -0.06 -0.03 -0.00 -0.04 0.04 42 1 0.04 0.06 -0.09 -0.08 0.07 0.00 0.04 -0.08 0.07 43 1 0.20 0.11 0.01 0.18 0.13 0.08 -0.30 -0.17 -0.08 43 44 45 A A A Frequencies -- 649.3677 660.2519 662.9915 Red. masses -- 6.7000 4.1729 6.6245 Frc consts -- 1.6646 1.0718 1.7156 IR Inten -- 539.0753 51.3124 43.7309 Atom AN X Y Z X Y Z X Y Z 1 16 -0.00 -0.08 0.06 0.00 0.01 0.00 -0.00 -0.02 0.03 2 9 0.05 0.12 0.08 0.02 0.03 0.03 0.02 0.03 0.02 3 9 0.06 -0.03 0.08 0.01 0.00 0.01 0.02 -0.01 0.02 4 8 0.01 -0.07 0.01 0.01 0.01 0.01 -0.00 -0.03 0.00 5 1 0.01 -0.10 -0.29 0.03 -0.08 0.03 -0.01 0.01 -0.11 6 7 0.01 0.01 0.03 0.13 -0.01 -0.01 -0.07 0.01 0.02 7 7 -0.04 0.01 0.01 -0.16 -0.01 -0.06 0.08 0.01 0.04 8 7 0.06 -0.00 -0.00 0.27 0.00 0.07 -0.14 -0.00 -0.04 9 7 -0.02 -0.02 0.03 0.09 -0.00 0.02 -0.02 -0.05 0.03 10 7 0.00 0.01 -0.03 0.00 -0.02 0.00 0.01 -0.05 0.01 11 6 0.00 0.01 0.02 0.02 -0.01 -0.03 -0.01 0.01 0.03 12 6 -0.04 0.00 0.02 -0.18 0.01 -0.06 0.09 -0.00 0.04 13 6 -0.06 -0.03 -0.07 -0.02 0.01 0.06 -0.01 -0.02 -0.07 14 6 -0.00 -0.04 -0.10 -0.06 0.02 -0.02 0.03 -0.02 -0.04 15 6 0.08 0.04 -0.02 -0.02 0.01 0.00 0.08 0.00 -0.05 16 6 -0.01 0.08 0.08 0.01 0.01 -0.00 -0.03 0.02 0.03 17 6 0.07 0.01 0.01 0.00 0.01 0.01 0.04 -0.00 -0.01 18 6 -0.12 -0.06 -0.14 -0.02 -0.01 -0.03 -0.04 -0.02 -0.03 19 6 -0.04 -0.23 -0.12 -0.02 -0.06 -0.01 0.01 -0.05 -0.05 20 6 -0.08 0.04 0.07 0.02 -0.00 0.00 -0.08 0.02 0.06 21 6 0.04 0.24 -0.16 -0.01 0.00 0.00 0.02 0.10 -0.07 22 6 -0.02 0.26 -0.09 -0.04 -0.01 -0.01 -0.00 0.10 -0.03 23 6 -0.01 -0.09 0.03 0.01 -0.01 0.01 0.00 -0.09 0.02 24 6 0.04 -0.08 0.02 -0.15 -0.02 -0.03 0.04 -0.06 0.02 25 6 -0.01 0.04 -0.01 0.01 -0.02 0.01 0.00 -0.05 0.02 26 6 -0.04 0.12 0.08 0.06 -0.07 -0.05 0.05 -0.21 -0.17 27 6 -0.02 -0.01 0.12 -0.01 0.01 -0.09 0.05 0.02 -0.25 28 6 -0.01 -0.03 0.01 0.04 0.02 0.00 -0.01 0.05 -0.02 29 6 0.02 -0.07 -0.05 -0.04 0.06 0.06 -0.06 0.18 0.19 30 6 0.01 0.05 -0.11 0.02 -0.02 0.10 -0.06 -0.05 0.28 31 6 0.01 -0.10 0.02 -0.01 0.08 -0.03 -0.01 0.23 -0.10 32 1 0.01 -0.00 0.02 -0.02 -0.00 -0.03 0.02 -0.00 0.03 33 1 -0.13 0.02 0.03 -0.63 0.00 -0.16 0.33 0.01 0.11 34 1 -0.02 0.08 0.09 0.01 0.01 0.00 -0.09 0.02 0.06 35 1 -0.20 -0.13 -0.13 -0.01 -0.02 -0.04 -0.08 -0.04 -0.01 36 1 0.18 0.26 -0.35 0.17 0.00 0.07 0.04 0.11 -0.16 37 1 -0.10 -0.10 0.02 0.37 -0.00 0.07 -0.11 -0.14 -0.07 38 1 -0.01 0.13 0.04 -0.04 -0.09 -0.04 0.07 -0.21 -0.11 39 1 0.01 -0.03 0.11 -0.13 0.00 -0.10 0.07 0.06 -0.22 40 1 0.04 -0.07 0.00 -0.16 0.04 0.02 -0.03 0.19 0.16 41 1 0.02 0.09 -0.08 -0.07 -0.04 0.08 -0.04 -0.07 0.27 42 1 -0.13 -0.01 -0.07 -0.02 -0.00 0.12 -0.04 -0.01 -0.10 43 1 -0.06 0.03 -0.01 -0.13 -0.00 0.14 0.05 0.01 -0.09 46 47 48 A A A Frequencies -- 664.0963 691.5103 692.7351 Red. masses -- 3.3523 3.7599 5.5001 Frc consts -- 0.8711 1.0593 1.5551 IR Inten -- 1.2588 41.7760 12.7933 Atom AN X Y Z X Y Z X Y Z 1 16 -0.00 0.01 0.00 0.00 0.00 -0.01 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 0.01 -0.00 -0.01 0.03 0.01 -0.02 4 8 0.00 -0.00 0.00 0.00 0.00 0.00 0.03 0.05 0.01 5 1 0.01 -0.02 -0.03 0.01 -0.01 0.00 0.05 -0.08 -0.03 6 7 0.06 -0.00 0.01 0.26 -0.00 0.05 -0.05 -0.02 -0.07 7 7 -0.07 0.00 -0.02 0.23 0.00 0.03 -0.06 -0.02 -0.05 8 7 0.12 -0.00 0.03 -0.08 -0.00 -0.02 0.04 0.01 0.05 9 7 -0.17 -0.03 -0.04 -0.01 0.00 -0.00 -0.07 0.02 -0.02 10 7 -0.00 -0.01 0.00 -0.00 0.00 0.00 -0.00 0.01 0.01 11 6 0.00 -0.00 -0.00 -0.27 0.00 -0.05 0.08 -0.02 -0.04 12 6 -0.08 0.00 -0.02 -0.11 0.01 -0.01 0.03 0.01 -0.04 13 6 -0.02 -0.01 -0.01 -0.02 -0.01 0.00 -0.13 0.02 0.12 14 6 -0.02 0.00 -0.02 -0.01 0.01 0.01 -0.09 0.04 0.02 15 6 -0.07 0.01 0.04 0.06 -0.00 -0.05 0.28 -0.02 -0.26 16 6 0.03 -0.01 -0.02 -0.02 -0.00 0.01 -0.10 -0.02 0.03 17 6 -0.02 -0.00 0.02 0.02 0.00 -0.01 0.09 0.00 -0.04 18 6 0.02 -0.00 -0.01 -0.01 -0.00 0.01 -0.07 -0.01 0.05 19 6 -0.03 0.01 0.02 0.02 -0.01 -0.01 0.09 -0.06 -0.05 20 6 0.06 -0.00 -0.05 -0.05 0.01 0.04 -0.22 0.03 0.17 21 6 0.05 0.00 0.02 0.00 -0.01 0.02 0.01 -0.08 0.10 22 6 0.07 -0.01 0.01 0.01 -0.02 0.01 0.04 -0.11 0.06 23 6 -0.03 -0.01 -0.01 -0.00 0.01 -0.00 -0.02 0.06 -0.01 24 6 0.29 0.02 0.06 0.01 0.01 0.00 0.07 0.05 0.02 25 6 -0.01 -0.01 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 -0.02 0.00 -0.00 0.00 0.02 -0.00 0.01 28 6 -0.07 -0.00 -0.02 -0.00 -0.00 -0.00 -0.02 -0.00 -0.01 29 6 0.04 0.03 0.03 0.00 -0.00 -0.00 0.02 -0.01 -0.02 30 6 -0.07 -0.01 0.02 -0.00 -0.00 -0.01 -0.02 -0.01 -0.03 31 6 0.00 0.03 -0.01 -0.00 -0.00 0.00 -0.00 -0.01 0.02 32 1 -0.02 -0.00 -0.01 -0.78 0.00 -0.14 0.20 -0.00 -0.01 33 1 -0.29 0.01 -0.05 -0.35 0.02 -0.04 0.09 -0.02 -0.08 34 1 0.09 -0.01 -0.05 -0.10 0.00 0.05 -0.48 -0.01 0.21 35 1 0.03 -0.01 -0.02 0.01 -0.00 -0.00 0.04 -0.01 -0.03 36 1 -0.16 -0.00 -0.03 0.02 -0.02 0.04 0.17 -0.09 0.29 37 1 -0.68 -0.05 -0.16 -0.02 0.01 -0.00 -0.14 0.06 -0.02 38 1 0.11 -0.01 0.00 0.00 0.00 -0.00 0.02 0.00 -0.00 39 1 0.28 0.04 0.03 0.01 0.00 0.00 0.08 0.00 0.02 40 1 0.26 0.06 0.07 0.01 -0.00 -0.00 0.09 -0.00 -0.02 41 1 0.09 0.01 0.05 0.00 -0.00 -0.01 0.02 -0.01 -0.04 42 1 -0.02 -0.01 0.03 -0.01 -0.01 -0.01 -0.12 0.00 0.17 43 1 -0.08 -0.01 0.03 -0.02 -0.01 0.00 -0.19 -0.02 0.13 49 50 51 A A A Frequencies -- 737.5972 740.7292 772.3236 Red. masses -- 2.4521 5.9549 5.9712 Frc consts -- 0.7860 1.9251 2.0985 IR Inten -- 23.0986 132.8186 23.8365 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 0.01 -0.02 0.03 0.06 -0.00 -0.00 -0.00 2 9 -0.00 -0.00 -0.01 -0.05 -0.05 -0.08 -0.07 -0.05 -0.11 3 9 -0.00 -0.00 -0.00 -0.05 -0.05 -0.05 -0.14 -0.14 -0.17 4 8 -0.00 -0.01 -0.00 -0.01 -0.08 -0.07 0.02 0.01 0.01 5 1 -0.00 -0.01 -0.01 0.00 -0.13 -0.05 0.04 -0.07 -0.04 6 7 0.00 -0.00 -0.01 0.02 -0.03 -0.11 -0.01 0.01 0.06 7 7 0.00 -0.00 -0.01 0.04 -0.03 -0.08 -0.03 0.03 0.03 8 7 -0.01 0.00 0.01 -0.07 0.02 0.09 0.09 -0.01 -0.04 9 7 0.00 -0.01 -0.01 0.02 -0.11 -0.14 0.03 0.00 0.01 10 7 -0.01 -0.00 -0.01 0.02 -0.02 -0.06 -0.01 0.00 0.01 11 6 0.00 -0.00 -0.01 0.01 -0.04 -0.10 -0.00 0.02 0.05 12 6 0.00 0.00 -0.01 0.02 0.05 -0.08 -0.00 -0.02 0.04 13 6 0.01 0.00 0.03 -0.04 0.04 0.34 -0.13 -0.07 -0.21 14 6 0.00 -0.01 0.01 -0.02 -0.06 0.15 -0.01 0.01 -0.02 15 6 -0.00 0.00 0.02 0.07 0.01 0.10 0.20 0.11 0.09 16 6 0.00 0.01 0.01 0.04 0.08 0.06 0.10 0.27 0.14 17 6 -0.00 -0.00 0.00 -0.02 -0.01 -0.00 -0.01 -0.03 -0.01 18 6 0.00 0.00 -0.00 0.04 0.02 0.03 0.07 -0.02 0.13 19 6 -0.00 0.00 0.00 0.02 0.07 0.02 0.07 -0.04 0.08 20 6 0.00 -0.00 -0.00 -0.00 -0.01 -0.01 0.00 -0.01 0.05 21 6 -0.02 0.02 -0.01 -0.01 0.22 -0.01 0.02 0.01 0.02 22 6 0.04 0.01 -0.00 0.05 0.03 -0.13 -0.04 -0.01 -0.01 23 6 -0.12 -0.02 -0.02 0.03 -0.04 0.01 0.04 0.01 0.01 24 6 -0.00 -0.00 -0.01 0.03 -0.03 -0.08 -0.05 0.00 -0.00 25 6 0.17 0.02 0.03 -0.02 -0.02 -0.04 0.04 0.01 0.01 26 6 -0.09 -0.01 -0.02 0.00 0.05 0.04 -0.01 -0.01 -0.00 27 6 0.10 0.02 0.02 -0.03 0.04 0.04 0.02 -0.01 0.00 28 6 -0.19 -0.02 -0.04 0.03 0.02 0.03 -0.04 -0.01 -0.01 29 6 0.10 0.01 0.03 -0.03 -0.01 0.05 0.02 0.01 -0.00 30 6 -0.10 -0.02 -0.01 0.01 -0.03 0.06 -0.01 0.01 -0.01 31 6 0.05 0.01 0.01 0.00 -0.02 -0.04 0.01 0.00 0.01 32 1 -0.00 0.00 -0.01 -0.02 -0.00 -0.09 0.02 -0.02 0.03 33 1 0.02 -0.00 -0.01 0.13 -0.02 -0.17 -0.18 0.03 0.08 34 1 0.03 0.01 -0.00 0.12 0.08 0.08 0.12 0.27 0.40 35 1 -0.01 0.00 0.01 0.00 0.05 0.07 0.17 0.13 0.15 36 1 0.07 0.02 -0.00 0.23 0.23 -0.02 -0.26 -0.00 0.02 37 1 0.76 0.03 0.16 -0.19 -0.07 -0.06 -0.19 -0.01 -0.04 38 1 -0.28 -0.03 -0.04 0.03 0.04 0.12 -0.09 -0.02 -0.03 39 1 0.21 0.03 0.04 -0.05 0.04 0.04 -0.01 -0.00 0.00 40 1 0.24 0.03 0.05 -0.05 -0.01 0.03 -0.01 0.00 -0.00 41 1 -0.24 -0.03 -0.04 0.02 0.02 0.11 -0.09 -0.02 -0.04 42 1 -0.00 0.01 0.02 -0.21 0.10 0.28 -0.15 -0.07 -0.19 43 1 0.02 0.01 0.03 0.09 0.15 0.36 -0.13 -0.02 -0.16 52 53 54 A A A Frequencies -- 775.5999 789.2833 809.8977 Red. masses -- 2.1136 6.7298 3.0863 Frc consts -- 0.7491 2.4701 1.1927 IR Inten -- 58.9570 19.2311 134.3264 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 0.00 2 9 -0.01 -0.01 -0.01 0.00 0.00 0.01 -0.01 -0.01 -0.01 3 9 -0.02 -0.02 -0.02 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 -0.02 0.01 0.03 -0.01 0.00 -0.12 -0.06 6 7 -0.00 0.00 0.01 -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 0.01 -0.00 -0.00 0.02 -0.00 -0.02 0.05 -0.01 -0.04 9 7 -0.04 -0.00 -0.01 -0.02 0.14 0.03 0.04 -0.08 -0.06 10 7 0.01 0.00 0.00 0.05 -0.07 -0.18 0.00 -0.00 -0.01 11 6 -0.00 0.00 0.00 -0.00 0.01 0.02 -0.00 0.01 0.03 12 6 -0.00 -0.00 0.00 -0.00 -0.01 0.01 0.04 -0.01 0.03 13 6 -0.01 -0.01 -0.02 -0.00 -0.00 -0.06 -0.01 -0.07 -0.12 14 6 -0.00 0.00 -0.01 -0.01 0.01 0.00 -0.00 -0.01 0.13 15 6 0.02 0.01 0.01 0.01 0.00 -0.03 0.03 -0.07 0.01 16 6 0.01 0.03 0.02 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 0.01 -0.01 -0.00 0.01 -0.07 0.03 -0.01 19 6 0.01 -0.01 0.01 0.00 -0.00 0.00 -0.01 0.08 -0.04 20 6 0.00 -0.00 0.01 -0.00 0.00 0.01 -0.03 -0.01 -0.01 21 6 -0.01 -0.00 -0.01 -0.00 -0.10 0.04 0.03 0.19 0.15 22 6 0.03 0.00 0.01 -0.02 0.03 0.08 -0.03 -0.08 -0.04 23 6 -0.17 -0.01 -0.03 0.02 -0.10 -0.04 -0.02 0.05 0.00 24 6 0.15 0.01 0.03 0.04 -0.05 -0.14 -0.00 0.03 -0.02 25 6 -0.12 -0.01 -0.02 0.04 -0.07 -0.19 -0.01 -0.00 -0.01 26 6 0.03 0.00 0.00 -0.04 0.31 0.01 0.00 0.01 0.01 27 6 -0.06 -0.01 -0.02 -0.03 0.24 -0.01 -0.00 0.01 0.00 28 6 0.11 0.01 0.02 -0.03 0.04 0.11 0.00 0.00 0.00 29 6 -0.06 -0.01 -0.01 -0.01 -0.19 0.15 -0.00 -0.01 0.00 30 6 0.02 0.00 0.01 -0.01 -0.21 0.20 0.00 -0.02 0.01 31 6 -0.04 -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 0.00 -0.02 0.02 33 1 -0.02 0.00 0.01 -0.05 0.00 0.02 -0.31 0.04 0.05 34 1 0.03 0.03 0.04 -0.10 -0.01 0.03 -0.38 -0.07 0.07 35 1 0.01 0.02 0.03 0.08 -0.00 -0.05 0.17 -0.05 -0.24 36 1 0.06 -0.00 0.01 -0.09 -0.11 0.04 -0.55 0.16 0.15 37 1 0.82 0.05 0.19 -0.04 -0.01 0.07 0.14 0.06 0.04 38 1 0.28 0.04 0.06 -0.11 0.26 0.29 -0.01 0.00 0.03 39 1 0.02 0.00 -0.00 -0.00 0.11 -0.13 -0.01 0.01 0.01 40 1 0.04 0.01 0.01 0.02 -0.17 -0.03 0.01 -0.01 -0.01 41 1 0.30 0.04 0.06 -0.10 0.07 0.43 0.02 -0.01 0.02 42 1 -0.01 -0.01 -0.02 0.04 -0.02 -0.05 -0.09 -0.03 -0.20 43 1 -0.01 -0.00 -0.02 -0.03 -0.04 -0.08 0.14 0.05 -0.12 55 56 57 A A A Frequencies -- 831.0057 838.2871 841.3113 Red. masses -- 1.4398 1.5416 1.3729 Frc consts -- 0.5858 0.6383 0.5726 IR Inten -- 25.2604 44.1726 13.0387 Atom AN X Y Z X Y Z X Y Z 1 16 -0.00 0.00 0.00 -0.00 -0.00 0.01 -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 -0.01 -0.00 -0.01 0.01 0.01 -0.00 -0.01 -0.00 5 1 -0.00 -0.00 -0.01 -0.00 0.01 -0.01 0.00 -0.02 -0.00 6 7 0.04 0.00 0.02 -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 0.01 -0.00 -0.00 -0.01 0.01 0.00 0.01 -0.00 -0.00 10 7 -0.00 0.00 0.00 -0.00 0.00 0.01 0.01 0.00 -0.00 11 6 -0.01 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 12 6 -0.17 -0.00 -0.03 0.05 -0.00 0.00 -0.00 -0.00 0.00 13 6 -0.00 0.00 -0.01 0.03 0.03 0.03 0.01 0.00 -0.01 14 6 -0.00 -0.00 -0.00 -0.01 -0.00 -0.02 -0.01 0.00 0.01 15 6 -0.00 -0.00 0.01 -0.03 0.01 0.03 -0.00 0.00 -0.00 16 6 0.02 0.00 -0.01 0.05 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 -0.04 -0.00 0.02 -0.12 -0.01 0.09 0.00 -0.00 -0.00 19 6 0.00 0.01 -0.00 0.01 -0.00 0.00 -0.00 -0.00 0.00 20 6 0.00 -0.00 -0.00 0.03 -0.01 -0.01 -0.00 0.00 0.00 21 6 0.02 0.01 0.01 -0.01 -0.04 -0.04 -0.02 0.01 -0.00 22 6 -0.01 -0.00 -0.01 0.00 0.03 -0.01 0.01 -0.00 0.00 23 6 -0.00 -0.00 -0.00 0.01 -0.02 -0.02 0.01 0.00 0.01 24 6 0.00 0.00 -0.00 0.00 -0.01 -0.01 -0.04 -0.00 -0.01 25 6 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.07 0.01 0.01 26 6 0.00 -0.00 0.00 -0.00 -0.01 0.00 -0.11 -0.01 -0.02 27 6 0.00 -0.00 0.00 -0.00 -0.01 0.01 -0.09 -0.01 -0.02 28 6 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.04 0.01 0.01 29 6 -0.00 0.00 -0.00 -0.00 0.02 -0.00 0.04 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 -0.02 0.01 -0.00 0.00 -0.00 0.00 33 1 0.92 -0.04 0.11 -0.23 0.00 -0.05 0.02 -0.00 0.01 34 1 -0.15 0.01 0.08 -0.26 0.03 0.16 -0.04 0.00 0.03 35 1 0.18 -0.02 -0.14 0.70 -0.04 -0.52 -0.01 -0.00 0.01 36 1 -0.14 0.01 -0.03 0.11 -0.03 -0.08 0.08 0.01 0.03 37 1 0.03 -0.00 0.00 -0.01 -0.04 -0.04 -0.01 0.01 0.02 38 1 -0.01 -0.00 -0.00 0.01 -0.01 -0.01 0.65 0.09 0.13 39 1 -0.01 -0.00 0.00 0.00 -0.00 0.02 0.61 0.08 0.12 40 1 0.00 0.00 0.00 -0.01 0.01 0.01 -0.23 -0.03 -0.05 41 1 0.01 0.00 -0.00 -0.00 0.01 -0.01 -0.23 -0.03 -0.04 42 1 0.00 -0.00 -0.00 0.08 0.01 0.05 0.02 0.00 -0.02 43 1 -0.02 -0.01 -0.00 -0.02 -0.03 0.01 0.02 0.00 -0.01 58 59 60 A A A Frequencies -- 846.0108 851.6182 861.0968 Red. masses -- 1.5193 1.7535 1.5946 Frc consts -- 0.6407 0.7493 0.6966 IR Inten -- 7.4770 81.3330 27.1185 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 -0.01 0.00 0.01 0.00 0.00 0.00 3 9 0.00 0.01 0.01 -0.01 -0.00 -0.01 -0.00 -0.00 -0.00 4 8 0.01 0.02 0.00 -0.00 -0.04 -0.02 -0.00 -0.00 0.00 5 1 -0.01 0.07 0.04 0.01 -0.14 0.04 -0.00 0.00 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 -0.01 -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 -0.01 -0.04 -0.02 0.02 0.00 0.00 10 7 0.00 0.00 0.00 0.00 -0.00 -0.00 0.01 0.00 0.00 11 6 0.00 -0.01 -0.01 -0.00 0.01 0.02 0.00 -0.00 -0.00 12 6 0.00 0.01 -0.01 -0.03 -0.02 0.01 0.00 0.00 -0.00 13 6 -0.06 -0.01 0.03 0.08 -0.00 -0.07 -0.00 0.00 0.00 14 6 0.04 -0.01 -0.02 -0.06 0.01 0.05 0.00 0.00 -0.00 15 6 0.02 -0.01 -0.01 0.01 0.01 -0.03 -0.00 0.00 -0.00 16 6 -0.11 -0.01 0.07 -0.08 0.00 0.05 0.00 0.00 -0.00 17 6 0.07 0.00 -0.04 0.04 -0.00 -0.03 -0.00 -0.00 0.00 18 6 -0.05 0.02 0.02 -0.03 0.00 0.03 0.00 -0.00 0.00 19 6 0.01 0.01 -0.01 0.01 -0.01 0.00 -0.00 -0.00 0.00 20 6 0.01 -0.01 -0.01 0.01 -0.00 -0.00 0.00 0.00 0.00 21 6 0.09 -0.01 0.02 -0.13 0.05 0.01 0.00 -0.00 -0.00 22 6 -0.04 0.00 -0.01 0.05 -0.03 0.01 -0.00 0.00 -0.00 23 6 -0.00 -0.01 -0.01 0.00 0.03 0.02 0.03 -0.00 0.01 24 6 -0.01 -0.00 -0.00 0.00 0.01 0.01 -0.07 -0.01 -0.02 25 6 0.00 0.00 0.00 -0.00 0.00 -0.00 0.12 0.02 0.02 26 6 -0.01 -0.00 -0.00 0.01 0.01 -0.00 -0.03 -0.00 -0.01 27 6 -0.01 -0.00 -0.00 0.01 0.01 -0.01 -0.01 -0.00 -0.00 28 6 0.01 0.00 0.00 -0.00 0.00 0.00 0.08 0.01 0.02 29 6 0.00 0.00 0.00 -0.00 -0.02 -0.00 -0.11 -0.02 -0.02 30 6 0.00 0.00 0.00 -0.00 -0.02 0.01 -0.10 -0.01 -0.02 31 6 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.04 -0.01 -0.01 32 1 -0.01 0.00 -0.01 0.02 -0.01 0.01 -0.00 0.00 -0.00 33 1 -0.02 0.01 -0.02 0.09 -0.01 0.05 -0.00 -0.00 -0.00 34 1 0.68 -0.04 -0.37 0.51 -0.01 -0.24 -0.00 0.00 0.00 35 1 0.20 0.01 -0.17 0.19 0.01 -0.13 -0.00 0.00 0.00 36 1 -0.47 -0.02 -0.11 0.63 0.07 0.24 -0.02 -0.00 -0.01 37 1 0.08 -0.01 0.01 -0.12 0.04 0.01 -0.07 -0.01 -0.01 38 1 0.08 0.01 0.01 -0.06 0.00 0.00 0.11 0.02 0.02 39 1 0.07 0.01 0.02 -0.05 -0.00 -0.03 0.12 0.02 0.02 40 1 -0.03 -0.00 -0.00 0.04 -0.01 -0.01 0.73 0.09 0.15 41 1 -0.03 -0.00 -0.01 0.03 -0.01 0.02 0.58 0.07 0.12 42 1 -0.10 -0.01 0.05 0.11 -0.00 -0.13 0.00 0.00 0.00 43 1 -0.06 0.01 0.05 0.11 0.00 -0.09 -0.00 -0.00 0.00 61 62 63 A A A Frequencies -- 881.6607 883.1390 906.7427 Red. masses -- 1.8880 2.4876 4.7022 Frc consts -- 0.8647 1.1431 2.2778 IR Inten -- 164.5750 237.6306 56.1933 Atom AN X Y Z X Y Z X Y Z 1 16 -0.00 0.00 0.02 0.01 -0.00 -0.03 0.03 -0.00 -0.12 2 9 -0.02 -0.02 -0.03 0.03 0.02 0.04 -0.01 -0.01 -0.02 3 9 0.02 0.02 0.02 -0.03 -0.02 -0.03 0.01 0.00 0.01 4 8 0.02 0.08 0.00 -0.03 -0.12 -0.00 0.03 0.11 0.02 5 1 0.02 0.07 0.00 -0.03 -0.09 -0.00 0.02 0.17 -0.02 6 7 0.03 -0.01 0.01 0.03 -0.00 -0.01 0.00 -0.01 -0.01 7 7 0.02 0.02 0.00 0.02 -0.03 0.01 0.00 0.02 -0.01 8 7 0.03 -0.00 -0.00 -0.02 0.01 0.01 -0.01 -0.00 0.02 9 7 -0.00 0.02 -0.01 0.01 -0.03 0.01 0.00 -0.13 0.04 10 7 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.01 11 6 -0.16 0.00 -0.02 -0.14 -0.00 -0.03 -0.00 -0.01 -0.01 12 6 0.01 0.00 0.00 0.02 -0.00 -0.01 0.00 0.03 -0.00 13 6 -0.05 -0.05 -0.02 0.08 0.08 0.04 -0.09 -0.10 0.04 14 6 0.02 -0.03 0.03 -0.03 0.05 -0.05 0.10 -0.07 -0.03 15 6 0.04 -0.05 0.05 -0.06 0.07 -0.08 -0.01 -0.02 0.06 16 6 0.01 -0.03 0.03 -0.02 0.05 -0.05 0.04 -0.02 0.01 17 6 0.01 0.01 0.01 -0.01 -0.01 -0.02 0.01 0.00 0.01 18 6 -0.02 0.04 -0.04 0.03 -0.06 0.06 -0.03 0.03 -0.01 19 6 -0.00 0.04 -0.02 0.01 -0.06 0.02 -0.00 0.04 -0.01 20 6 -0.02 -0.03 -0.01 0.02 0.05 0.01 0.01 -0.01 -0.01 21 6 -0.04 -0.04 -0.02 0.07 0.05 0.03 -0.01 0.01 -0.11 22 6 0.02 0.01 0.00 -0.02 -0.02 -0.00 0.01 0.01 -0.02 23 6 0.02 -0.03 -0.05 -0.02 0.03 0.07 -0.06 0.12 0.27 24 6 0.01 -0.01 -0.03 -0.01 0.01 0.04 -0.05 0.05 0.18 25 6 0.00 -0.00 -0.01 -0.01 0.00 0.01 -0.02 0.03 0.07 26 6 -0.00 -0.01 0.01 0.00 0.02 -0.01 -0.00 0.07 -0.04 27 6 -0.00 -0.02 0.02 0.00 0.02 -0.03 0.02 0.09 -0.12 28 6 0.00 -0.00 -0.00 -0.00 0.00 0.01 -0.01 0.01 0.02 29 6 -0.00 0.03 0.00 0.01 -0.04 -0.00 0.02 -0.14 -0.02 30 6 -0.00 0.02 -0.01 0.00 -0.03 0.01 0.01 -0.09 0.02 31 6 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.01 32 1 0.90 -0.02 0.15 0.79 0.02 0.15 0.01 -0.03 -0.01 33 1 -0.06 0.01 0.01 -0.08 -0.01 -0.04 -0.01 0.03 0.00 34 1 -0.00 -0.03 -0.02 0.00 0.05 0.03 -0.12 -0.02 0.06 35 1 -0.05 0.01 -0.04 0.07 -0.01 0.07 0.12 0.00 -0.14 36 1 0.21 -0.02 -0.03 -0.31 0.03 0.02 0.19 0.03 -0.25 37 1 -0.00 -0.05 -0.09 0.00 0.07 0.13 -0.13 0.24 0.44 38 1 0.01 -0.01 -0.01 -0.01 0.02 0.01 -0.02 0.07 0.02 39 1 -0.00 -0.00 0.03 0.00 0.00 -0.05 0.00 0.00 -0.20 40 1 -0.00 0.02 0.03 0.00 -0.03 -0.04 0.04 -0.13 -0.14 41 1 0.00 0.02 -0.01 -0.00 -0.03 0.01 0.01 -0.11 0.02 42 1 -0.15 -0.02 -0.05 0.24 0.03 0.10 -0.35 -0.01 -0.04 43 1 0.01 0.03 -0.00 -0.03 -0.05 -0.01 0.05 0.11 0.13 64 65 66 A A A Frequencies -- 930.7576 938.9303 963.4106 Red. masses -- 3.4509 4.4379 6.4047 Frc consts -- 1.7614 2.3051 3.5024 IR Inten -- 377.9276 59.5487 17.8168 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 -0.05 0.00 0.00 0.00 3 9 0.02 0.03 0.03 0.01 0.01 0.01 0.00 0.00 0.00 4 8 -0.03 -0.09 0.00 -0.02 -0.06 -0.01 0.00 0.01 0.00 5 1 -0.06 0.06 0.07 -0.03 -0.01 -0.00 0.01 -0.02 -0.01 6 7 0.00 0.01 -0.01 -0.00 0.01 0.00 -0.05 0.35 0.29 7 7 -0.00 -0.07 0.03 -0.00 -0.04 0.01 0.03 -0.13 -0.19 8 7 -0.00 0.02 0.00 0.01 0.01 -0.00 -0.01 -0.14 0.02 9 7 -0.01 -0.10 0.05 -0.00 0.17 -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 0.04 0.13 -0.29 12 6 0.01 -0.03 -0.01 0.00 -0.03 -0.00 -0.01 -0.15 0.16 13 6 -0.02 0.20 -0.04 -0.02 0.12 -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 -0.00 15 6 0.10 -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 -0.04 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 -0.03 -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 0.11 -0.11 -0.05 -0.21 0.31 -0.00 0.01 -0.00 24 6 -0.02 0.02 0.09 0.03 -0.02 -0.11 -0.00 0.00 0.01 25 6 -0.01 0.01 0.04 0.01 -0.01 -0.05 -0.00 0.00 0.00 26 6 -0.00 0.04 -0.02 -0.00 -0.05 0.02 0.00 0.00 -0.00 27 6 0.00 0.05 -0.05 0.01 -0.06 0.05 -0.00 0.00 -0.00 28 6 -0.00 0.00 0.01 0.00 -0.01 -0.02 0.00 0.00 0.00 29 6 0.01 -0.07 -0.01 -0.01 0.07 0.01 0.00 -0.00 -0.00 30 6 0.00 -0.03 0.01 -0.00 0.03 -0.01 0.00 -0.00 0.00 31 6 0.00 -0.00 -0.00 -0.00 0.00 0.01 -0.00 -0.00 -0.00 32 1 -0.03 0.08 0.04 -0.02 0.04 0.01 0.12 -0.14 -0.43 33 1 -0.01 -0.06 -0.07 -0.00 -0.05 -0.04 -0.01 -0.45 -0.35 34 1 0.05 -0.03 0.09 0.04 -0.07 0.06 -0.01 0.00 -0.00 35 1 -0.13 0.04 -0.04 -0.06 0.07 -0.04 0.00 -0.01 -0.00 36 1 0.07 -0.01 -0.03 0.03 0.00 0.05 -0.04 -0.01 -0.04 37 1 0.05 0.03 -0.24 -0.14 -0.00 0.63 0.00 0.00 -0.01 38 1 -0.00 0.04 -0.04 0.01 -0.06 0.10 -0.01 0.00 -0.00 39 1 0.03 0.01 -0.08 -0.08 -0.02 0.07 0.01 0.00 -0.00 40 1 0.02 -0.06 -0.06 -0.03 0.07 0.05 0.00 -0.00 -0.00 41 1 -0.00 -0.03 0.02 0.00 0.03 -0.02 0.00 -0.00 -0.00 42 1 0.44 -0.00 0.34 0.27 -0.01 0.19 -0.01 -0.01 -0.02 43 1 -0.44 -0.31 -0.20 -0.25 -0.19 -0.15 -0.03 0.02 0.12 67 68 69 A A A Frequencies -- 968.1312 986.9173 995.9853 Red. masses -- 1.3206 1.3174 3.5089 Frc consts -- 0.7293 0.7560 2.0508 IR Inten -- 0.7440 0.1432 168.5977 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.01 2 9 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.03 0.02 0.04 3 9 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.01 -0.01 -0.01 4 8 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.01 -0.06 -0.02 5 1 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.12 0.60 0.04 6 7 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.02 0.00 7 7 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.10 0.03 8 7 0.00 0.00 -0.00 0.00 0.00 -0.00 0.04 0.03 -0.00 9 7 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.01 -0.01 -0.02 10 7 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 11 6 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.01 12 6 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.01 -0.00 0.00 13 6 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.21 0.07 -0.06 14 6 0.00 0.00 0.00 0.00 -0.00 0.00 0.30 -0.04 0.14 15 6 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.05 0.04 -0.05 16 6 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.04 0.02 -0.08 17 6 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.03 -0.01 -0.04 18 6 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.02 -0.06 0.05 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 -0.09 0.03 0.01 22 6 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.02 -0.00 0.02 23 6 -0.00 -0.00 0.01 0.00 0.00 -0.00 0.00 0.01 -0.02 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 -0.01 26 6 0.11 0.01 0.02 0.01 0.00 0.00 -0.00 -0.00 0.00 27 6 -0.12 -0.02 -0.02 -0.01 -0.00 -0.00 -0.00 -0.01 0.01 28 6 0.02 0.00 0.00 -0.01 -0.00 -0.00 0.00 0.00 -0.00 29 6 0.01 0.00 0.00 0.11 0.01 0.02 -0.00 0.02 0.00 30 6 -0.01 -0.00 -0.00 -0.12 -0.02 -0.02 0.00 0.00 0.00 31 6 -0.01 -0.00 -0.00 0.01 0.00 0.00 -0.00 -0.00 -0.00 32 1 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.03 0.10 0.03 33 1 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.01 -0.02 -0.03 34 1 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.10 0.02 -0.16 35 1 0.00 0.00 -0.00 0.00 0.00 0.00 0.12 -0.05 -0.00 36 1 0.01 0.00 0.00 0.00 -0.00 -0.00 0.22 0.04 0.04 37 1 -0.03 -0.01 0.00 -0.01 -0.00 -0.00 -0.00 0.01 -0.01 38 1 -0.64 -0.09 -0.12 0.00 0.00 -0.00 0.00 -0.00 0.00 39 1 0.72 0.09 0.14 -0.01 -0.00 -0.00 -0.00 -0.01 0.01 40 1 0.02 0.00 0.00 -0.63 -0.08 -0.13 0.00 0.02 0.01 41 1 -0.01 -0.00 -0.00 0.73 0.08 0.14 -0.01 0.00 -0.00 42 1 0.00 -0.00 0.00 0.00 -0.00 0.00 0.01 -0.07 0.32 43 1 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.27 -0.19 -0.26 70 71 72 A A A Frequencies -- 1022.0279 1032.7809 1035.8882 Red. masses -- 3.5504 3.8040 3.3033 Frc consts -- 2.1850 2.3906 2.0885 IR Inten -- 96.4173 676.1143 132.7129 Atom AN X Y Z X Y Z X Y Z 1 16 -0.00 -0.00 0.01 0.00 0.00 -0.01 0.00 -0.00 -0.00 2 9 -0.01 -0.01 -0.02 0.02 0.02 0.03 0.00 -0.00 0.00 3 9 -0.01 -0.01 -0.01 0.04 0.04 0.04 -0.01 -0.01 -0.01 4 8 0.00 -0.15 -0.00 0.00 -0.01 -0.00 -0.00 0.02 -0.00 5 1 -0.08 0.26 0.02 -0.02 0.08 0.12 -0.00 0.01 -0.03 6 7 -0.00 -0.02 0.01 -0.00 -0.03 0.01 -0.00 -0.03 0.02 7 7 0.01 0.17 -0.05 0.01 0.18 -0.04 0.01 0.19 -0.04 8 7 -0.03 -0.06 0.01 -0.01 -0.03 -0.01 0.01 -0.03 -0.02 9 7 -0.01 0.06 0.04 -0.01 0.03 0.01 0.01 -0.05 -0.01 10 7 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.01 11 6 -0.00 -0.00 0.02 -0.01 0.01 0.05 -0.01 0.02 0.06 12 6 0.01 -0.04 -0.00 0.01 -0.13 -0.02 0.01 -0.16 -0.03 13 6 -0.06 -0.09 0.07 -0.01 0.04 0.03 -0.01 0.07 0.01 14 6 0.16 0.18 -0.18 0.02 0.02 -0.07 -0.02 -0.04 0.10 15 6 -0.04 0.05 0.01 0.05 -0.14 0.09 -0.00 0.02 -0.03 16 6 0.04 -0.10 0.03 -0.04 0.22 -0.07 -0.00 -0.03 0.00 17 6 0.02 0.00 0.03 -0.03 -0.00 -0.04 0.00 0.00 -0.00 18 6 -0.03 0.10 -0.03 0.03 -0.18 0.06 0.00 0.01 -0.00 19 6 0.01 -0.05 0.02 -0.01 0.10 -0.04 0.00 -0.01 0.00 20 6 0.03 0.03 0.01 -0.05 -0.11 -0.04 0.00 0.02 0.00 21 6 -0.05 0.04 0.02 -0.01 0.02 0.02 0.03 -0.03 -0.02 22 6 0.01 -0.06 0.01 0.00 -0.03 -0.01 -0.01 0.04 0.00 23 6 0.01 -0.02 -0.02 -0.00 -0.04 0.02 -0.00 0.05 0.00 24 6 -0.00 0.00 0.00 0.00 0.02 -0.00 0.00 -0.01 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 0.00 -0.05 0.01 -0.01 0.15 -0.03 27 6 0.00 -0.00 -0.00 -0.00 0.05 -0.02 0.00 -0.14 0.07 28 6 0.00 -0.00 -0.00 -0.00 0.00 0.01 0.01 -0.01 -0.02 29 6 0.00 0.00 -0.00 0.01 -0.05 0.01 -0.02 0.16 -0.03 30 6 -0.00 -0.00 0.00 -0.00 0.04 -0.02 0.00 -0.13 0.07 31 6 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 32 1 0.03 -0.21 -0.09 0.01 -0.21 -0.07 -0.00 -0.22 -0.07 33 1 0.02 -0.07 -0.04 0.00 -0.21 -0.14 -0.00 -0.26 -0.17 34 1 0.00 -0.10 0.22 -0.12 0.22 -0.38 0.02 -0.03 0.01 35 1 0.10 0.24 -0.04 -0.09 -0.53 -0.07 -0.00 0.06 0.03 36 1 0.11 0.01 0.51 0.05 0.02 0.12 -0.03 -0.01 -0.27 37 1 0.02 -0.08 -0.10 -0.01 -0.05 0.02 -0.01 0.09 0.06 38 1 0.01 0.01 -0.03 -0.01 -0.06 0.09 0.03 0.19 -0.27 39 1 -0.00 -0.01 -0.01 -0.02 0.11 0.03 0.06 -0.34 -0.09 40 1 0.00 0.00 -0.01 -0.01 -0.07 0.07 0.03 0.20 -0.26 41 1 0.00 -0.01 0.00 -0.02 0.12 0.04 0.06 -0.37 -0.12 42 1 -0.17 -0.01 -0.17 0.04 0.01 0.08 0.14 0.01 0.15 43 1 -0.09 0.19 0.36 -0.18 -0.03 0.10 -0.12 -0.07 -0.04 73 74 75 A A A Frequencies -- 1036.8490 1091.0340 1138.7554 Red. masses -- 3.3350 2.0512 1.3368 Frc consts -- 2.1124 1.4385 1.0213 IR Inten -- 191.9488 20.9266 17.0313 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 0.01 -0.07 -0.01 0.04 0.02 0.00 -0.02 -0.00 6 7 -0.00 -0.03 0.01 -0.00 0.00 -0.00 -0.00 -0.00 0.00 7 7 0.01 0.16 -0.03 0.00 -0.00 -0.00 0.00 -0.00 0.00 8 7 0.01 -0.02 -0.02 -0.01 -0.01 0.00 0.00 0.00 -0.00 9 7 0.01 -0.03 -0.03 -0.00 -0.13 0.05 -0.00 0.03 -0.01 10 7 0.00 -0.00 -0.01 0.00 -0.00 -0.01 0.00 -0.00 -0.00 11 6 -0.01 0.01 0.05 0.00 -0.00 -0.00 -0.00 0.00 0.00 12 6 0.00 -0.14 -0.02 0.00 0.02 0.00 -0.00 -0.00 -0.00 13 6 -0.01 0.07 -0.00 0.00 -0.01 0.01 -0.00 0.00 -0.00 14 6 -0.02 -0.05 0.15 0.01 0.02 -0.06 -0.00 -0.00 0.01 15 6 -0.02 0.07 -0.06 0.00 -0.01 0.01 0.00 0.00 0.00 16 6 0.01 -0.10 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 0.07 -0.02 -0.00 -0.00 -0.00 0.00 -0.00 0.00 19 6 0.00 -0.05 0.02 0.00 0.01 -0.00 -0.00 0.00 -0.00 20 6 0.02 0.06 0.02 -0.00 -0.01 -0.00 0.00 0.00 0.00 21 6 0.03 -0.04 -0.03 -0.01 -0.02 0.02 0.00 0.01 -0.01 22 6 -0.00 0.05 -0.00 -0.02 0.05 0.06 0.01 -0.02 -0.02 23 6 0.00 0.01 -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 0.01 0.03 -0.06 -0.13 -0.01 -0.03 0.05 26 6 0.01 -0.14 0.03 0.00 -0.02 0.01 -0.02 0.06 0.04 27 6 -0.00 0.13 -0.06 -0.00 -0.03 0.04 0.01 0.03 -0.08 28 6 -0.01 0.01 0.02 -0.00 -0.01 0.01 0.00 -0.04 0.02 29 6 0.01 -0.14 0.04 -0.02 0.07 0.04 -0.01 0.03 0.05 30 6 -0.00 0.13 -0.07 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 -0.18 -0.05 0.00 -0.00 -0.00 -0.00 0.00 0.00 33 1 -0.00 -0.22 -0.14 -0.00 0.03 0.02 0.00 -0.00 -0.00 34 1 0.05 -0.10 0.12 -0.00 0.01 0.01 -0.01 -0.00 -0.01 35 1 0.03 0.23 0.06 -0.00 -0.03 -0.02 -0.00 -0.00 -0.00 36 1 -0.05 -0.02 -0.29 0.01 -0.02 0.03 -0.01 0.00 0.02 37 1 0.00 0.03 0.01 -0.16 0.59 0.59 0.00 -0.02 -0.02 38 1 -0.03 -0.19 0.28 -0.07 -0.08 0.31 -0.06 0.01 0.32 39 1 -0.06 0.32 0.09 0.01 -0.05 0.02 0.09 -0.24 -0.31 40 1 -0.04 -0.18 0.27 -0.05 0.05 0.21 -0.10 -0.05 0.53 41 1 -0.05 0.34 0.10 -0.02 0.13 0.02 0.14 -0.44 -0.44 42 1 0.14 -0.00 0.13 -0.01 0.00 -0.04 -0.00 -0.00 0.01 43 1 -0.07 -0.07 -0.07 -0.03 0.02 0.07 0.01 -0.00 -0.01 76 77 78 A A A Frequencies -- 1156.3280 1162.7523 1180.1159 Red. masses -- 1.9026 1.9045 1.8763 Frc consts -- 1.4989 1.5171 1.5396 IR Inten -- 57.0142 27.6906 216.5133 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 0.01 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 0.01 0.00 0.00 -0.01 -0.00 5 1 0.04 -0.11 -0.02 0.01 -0.02 -0.00 -0.01 0.05 -0.03 6 7 -0.00 0.02 0.02 0.00 -0.09 -0.02 -0.00 0.00 -0.00 7 7 -0.00 -0.03 0.03 0.00 0.00 -0.01 0.00 0.00 -0.00 8 7 0.00 0.10 -0.05 0.01 -0.01 -0.08 0.00 -0.01 0.01 9 7 -0.01 0.02 0.03 -0.00 0.00 0.00 0.00 0.00 -0.00 10 7 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 11 6 -0.01 -0.02 0.04 0.02 0.17 -0.08 0.00 -0.00 -0.00 12 6 0.00 -0.10 -0.03 -0.02 -0.14 0.07 0.00 0.01 0.00 13 6 0.03 0.02 0.02 -0.00 0.01 0.06 -0.00 -0.01 -0.01 14 6 0.02 -0.12 -0.12 0.01 -0.01 -0.02 0.01 0.02 0.02 15 6 -0.03 0.00 -0.01 -0.01 0.00 -0.00 -0.01 -0.03 -0.02 16 6 0.01 -0.00 0.01 0.00 -0.00 0.00 0.02 0.04 0.02 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 -0.01 0.04 19 6 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.03 -0.01 -0.03 20 6 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.11 -0.10 -0.14 21 6 -0.02 0.07 0.04 0.00 0.01 0.00 -0.00 -0.00 0.01 22 6 0.00 -0.05 0.00 0.00 -0.00 -0.00 -0.00 -0.02 0.01 23 6 0.00 0.01 -0.01 0.00 0.00 -0.00 0.00 -0.01 0.00 24 6 0.00 -0.00 -0.01 0.00 0.00 -0.00 0.00 0.01 -0.00 25 6 0.00 -0.01 -0.02 0.00 -0.00 -0.00 0.00 0.00 -0.00 26 6 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 27 6 -0.00 -0.00 0.01 -0.00 -0.00 0.00 0.00 -0.00 -0.00 28 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 29 6 -0.00 0.01 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 30 6 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 31 6 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 32 1 -0.01 -0.02 0.05 -0.01 0.55 0.10 0.00 -0.01 -0.00 33 1 0.02 -0.26 -0.30 -0.07 0.22 0.71 -0.00 0.02 0.01 34 1 0.10 -0.00 0.23 0.01 -0.00 0.03 0.27 0.04 0.52 35 1 0.02 0.07 0.00 0.01 0.02 0.01 0.24 0.63 0.29 36 1 -0.04 0.05 0.32 -0.01 0.00 0.04 0.04 0.02 -0.18 37 1 -0.00 0.02 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.01 38 1 -0.00 -0.01 0.02 -0.00 -0.00 0.00 -0.01 -0.00 0.03 39 1 -0.00 0.00 0.01 -0.00 0.00 0.00 0.01 -0.02 -0.02 40 1 -0.00 0.01 0.01 -0.00 0.00 0.00 0.00 0.00 -0.00 41 1 -0.01 0.03 0.02 -0.00 0.00 0.00 0.00 -0.00 -0.00 42 1 -0.42 0.06 0.48 -0.10 0.02 0.15 0.01 -0.00 -0.05 43 1 0.29 -0.06 -0.28 0.01 0.01 0.05 -0.04 -0.02 0.02 79 80 81 A A A Frequencies -- 1201.5093 1205.0570 1222.0091 Red. masses -- 1.2119 1.4384 1.4936 Frc consts -- 1.0308 1.2307 1.3141 IR Inten -- 5.9645 9.8432 18.7493 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 2 9 0.00 0.00 0.00 0.01 0.01 0.01 -0.00 -0.00 -0.00 3 9 0.00 0.00 0.00 -0.01 0.01 -0.01 0.00 0.00 0.00 4 8 0.00 0.00 0.00 0.01 0.00 -0.00 0.00 -0.02 -0.00 5 1 -0.00 0.01 -0.00 -0.02 0.14 -0.05 -0.01 0.02 -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 -0.03 0.02 -0.00 0.05 0.02 15 6 -0.00 -0.00 -0.00 -0.06 -0.02 -0.08 -0.01 0.00 -0.01 16 6 0.00 0.00 -0.00 0.00 0.03 -0.01 -0.00 0.00 -0.00 17 6 -0.00 -0.00 -0.00 -0.02 0.00 -0.03 0.00 0.01 0.00 18 6 -0.00 0.00 -0.00 -0.03 0.03 -0.05 0.00 0.00 -0.00 19 6 0.00 0.00 0.00 0.04 0.05 0.05 0.01 0.00 0.01 20 6 0.00 -0.00 0.00 0.03 -0.08 0.06 -0.00 -0.02 -0.00 21 6 -0.00 -0.01 0.01 -0.00 0.01 0.01 0.00 -0.02 -0.01 22 6 -0.00 0.01 0.01 -0.00 -0.01 0.01 -0.00 0.01 -0.00 23 6 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.01 24 6 0.01 -0.00 -0.03 -0.00 0.00 0.00 0.00 -0.00 0.00 25 6 -0.00 0.01 -0.01 0.00 -0.00 -0.01 -0.00 0.00 0.01 26 6 0.01 0.02 -0.05 -0.00 -0.00 0.00 -0.00 0.00 0.00 27 6 -0.01 0.03 0.03 0.00 -0.00 0.00 0.00 0.00 -0.00 28 6 0.02 -0.02 -0.08 -0.00 0.00 0.01 0.00 -0.00 -0.01 29 6 -0.00 -0.02 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 0.06 0.08 0.06 -0.30 -0.53 34 1 0.02 0.00 0.04 0.34 0.03 0.65 0.03 0.01 0.06 35 1 -0.01 -0.01 -0.01 -0.23 -0.49 -0.24 -0.04 -0.10 -0.04 36 1 -0.00 -0.01 0.01 0.00 0.02 -0.05 -0.00 -0.02 -0.01 37 1 -0.01 0.05 0.06 0.01 -0.03 -0.04 -0.01 0.03 0.04 38 1 0.07 0.08 -0.41 -0.00 -0.01 0.03 0.00 0.00 -0.01 39 1 -0.15 0.50 0.42 0.01 -0.03 -0.02 0.00 0.00 -0.00 40 1 -0.08 -0.11 0.45 0.00 0.01 -0.01 0.00 -0.00 -0.02 41 1 0.07 -0.29 -0.19 -0.00 0.01 0.00 -0.00 -0.00 0.00 42 1 -0.00 0.00 -0.00 0.12 -0.01 -0.07 -0.04 -0.02 -0.05 43 1 -0.00 0.00 0.00 -0.06 0.00 0.04 0.06 0.03 -0.03 82 83 84 A A A Frequencies -- 1237.3599 1242.4518 1245.6893 Red. masses -- 3.5216 3.3120 3.0423 Frc consts -- 3.1767 3.0123 2.7814 IR Inten -- 98.2527 68.2496 29.1529 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 -0.01 -0.02 -0.00 0.00 0.00 -0.00 0.01 0.01 2 9 0.00 0.01 0.00 -0.02 -0.03 -0.03 0.05 0.05 0.07 3 9 -0.01 -0.01 -0.01 0.02 0.02 0.02 -0.03 -0.02 -0.03 4 8 0.00 0.02 0.01 -0.00 -0.05 -0.01 -0.00 0.01 -0.00 5 1 -0.00 0.06 0.02 -0.01 -0.04 -0.02 0.01 -0.05 0.00 6 7 -0.00 -0.03 0.00 -0.00 0.04 0.01 -0.00 -0.00 -0.00 7 7 0.01 0.02 -0.03 -0.01 -0.04 0.05 0.00 0.00 -0.01 8 7 -0.02 -0.04 0.04 0.03 0.08 -0.08 -0.00 -0.01 0.01 9 7 -0.00 -0.02 0.02 0.01 -0.05 -0.04 0.01 -0.03 -0.04 10 7 0.02 -0.04 -0.10 0.02 -0.02 -0.06 0.01 -0.01 -0.03 11 6 0.00 0.01 -0.01 -0.00 -0.02 0.02 0.00 0.00 -0.00 12 6 -0.00 0.03 0.01 0.00 -0.07 -0.03 0.00 0.01 0.00 13 6 0.01 0.02 -0.02 -0.01 -0.05 0.04 -0.00 0.01 -0.01 14 6 -0.00 -0.09 -0.07 0.00 0.19 0.07 -0.01 -0.02 -0.01 15 6 0.01 -0.01 0.02 -0.03 0.03 -0.05 0.06 -0.05 0.08 16 6 0.00 -0.01 0.01 0.00 0.03 0.00 -0.03 -0.03 -0.03 17 6 -0.00 -0.02 -0.01 0.04 0.07 0.05 -0.09 -0.12 -0.13 18 6 -0.01 -0.01 -0.01 0.03 0.02 0.04 -0.05 -0.03 -0.07 19 6 -0.01 0.01 -0.01 0.01 -0.05 0.02 -0.00 0.10 -0.02 20 6 0.02 0.04 0.01 -0.06 -0.08 -0.07 0.09 0.05 0.12 21 6 -0.01 0.05 0.03 0.01 -0.10 -0.01 -0.00 -0.05 0.01 22 6 -0.01 -0.04 0.05 -0.01 0.11 0.01 0.00 0.12 -0.04 23 6 -0.03 0.08 0.10 0.00 -0.04 -0.01 0.02 -0.06 -0.05 24 6 -0.01 0.04 0.02 0.00 0.02 -0.02 0.01 -0.00 -0.03 25 6 0.04 -0.04 -0.15 -0.02 0.05 0.04 -0.03 0.07 0.11 26 6 0.03 -0.09 -0.08 0.02 -0.06 -0.04 0.01 -0.03 -0.01 27 6 -0.02 0.01 0.10 -0.01 0.02 0.02 0.00 0.02 -0.02 28 6 -0.06 0.10 0.26 -0.04 0.06 0.18 -0.02 0.03 0.09 29 6 -0.02 0.05 0.08 -0.00 -0.02 0.03 0.01 -0.04 -0.00 30 6 0.02 0.01 -0.12 0.01 0.02 -0.04 -0.00 0.02 0.00 31 6 0.01 -0.01 -0.04 0.01 -0.01 -0.02 0.00 -0.00 -0.01 32 1 -0.00 0.13 0.05 0.00 -0.15 -0.04 -0.00 0.01 0.00 33 1 0.00 -0.01 -0.07 0.00 -0.02 0.05 0.00 0.00 -0.01 34 1 -0.05 -0.01 -0.07 0.04 0.04 0.06 0.05 -0.05 0.09 35 1 0.05 0.14 0.05 -0.09 -0.32 -0.08 0.06 0.32 0.06 36 1 0.04 0.07 -0.14 -0.01 -0.10 -0.00 -0.12 -0.11 0.52 37 1 0.13 -0.35 -0.48 -0.03 0.07 0.15 -0.08 0.22 0.33 38 1 0.07 -0.07 -0.28 0.06 -0.02 -0.31 0.04 0.01 -0.23 39 1 -0.02 -0.00 0.11 0.00 -0.02 -0.00 0.02 -0.03 -0.05 40 1 -0.03 0.07 0.09 0.05 0.03 -0.24 0.06 0.01 -0.29 41 1 0.09 -0.20 -0.31 0.10 -0.31 -0.30 0.06 -0.22 -0.19 42 1 0.16 -0.01 -0.09 -0.36 0.02 0.16 0.08 -0.01 -0.03 43 1 -0.16 -0.02 0.08 0.29 0.05 -0.11 -0.03 0.00 0.00 85 86 87 A A A Frequencies -- 1258.3258 1273.5447 1304.1489 Red. masses -- 2.7943 3.4474 1.9741 Frc consts -- 2.6068 3.2943 1.9782 IR Inten -- 32.8700 188.9037 102.9424 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 -0.03 -0.03 -0.03 -0.03 -0.04 -0.00 -0.00 -0.00 3 9 0.01 0.01 0.01 0.02 0.01 0.02 0.01 0.01 0.01 4 8 0.00 0.03 0.00 0.02 0.03 0.01 -0.04 0.02 -0.00 5 1 0.00 0.03 0.01 -0.03 0.25 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 -0.02 0.08 0.05 0.03 -0.12 -0.10 -0.01 0.03 0.03 10 7 0.01 -0.01 -0.03 -0.00 0.01 0.01 0.00 -0.00 -0.00 11 6 0.00 0.01 -0.02 0.00 0.01 -0.01 0.02 0.07 -0.09 12 6 -0.00 0.04 0.02 -0.00 0.04 0.02 0.00 0.03 0.00 13 6 0.01 0.04 -0.02 0.02 0.03 -0.02 -0.01 0.02 -0.04 14 6 0.02 -0.14 -0.02 0.01 -0.17 -0.08 0.07 0.01 0.07 15 6 -0.04 0.02 -0.05 -0.05 0.00 -0.06 -0.01 0.00 -0.01 16 6 0.02 0.01 0.03 0.02 0.02 0.03 -0.00 0.01 -0.00 17 6 0.05 0.06 0.07 0.06 0.08 0.08 0.00 0.01 0.00 18 6 0.02 0.01 0.04 0.03 0.00 0.04 0.01 0.01 0.02 19 6 -0.00 -0.06 0.00 -0.01 -0.06 -0.01 -0.00 -0.01 -0.01 20 6 -0.04 0.01 -0.06 -0.06 0.01 -0.08 -0.02 -0.03 -0.03 21 6 -0.00 0.09 -0.01 -0.04 -0.04 0.11 0.01 -0.03 -0.08 22 6 0.02 -0.14 -0.03 -0.02 0.20 0.06 0.02 0.05 -0.08 23 6 0.03 -0.05 -0.11 -0.00 -0.06 0.03 -0.01 0.05 0.03 24 6 0.01 -0.08 -0.03 0.00 0.12 -0.06 -0.01 -0.06 0.05 25 6 -0.03 0.03 0.12 -0.01 0.08 0.01 0.01 -0.07 -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 -0.01 0.01 -0.01 -0.02 -0.00 0.01 0.02 28 6 -0.02 0.02 0.09 0.01 -0.01 -0.04 -0.00 0.02 0.01 29 6 0.00 -0.03 -0.00 0.00 -0.02 -0.00 -0.00 0.02 -0.00 30 6 -0.01 0.04 0.00 -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 -0.21 -0.24 33 1 -0.01 0.04 0.02 -0.01 0.04 0.00 0.01 0.00 -0.04 34 1 -0.02 0.02 -0.03 0.01 0.03 0.02 0.04 0.01 0.06 35 1 0.01 -0.06 0.01 0.03 0.00 0.05 0.00 -0.05 -0.00 36 1 0.02 0.10 -0.04 -0.13 -0.10 0.67 -0.15 -0.11 0.60 37 1 -0.14 0.44 0.53 0.04 -0.19 -0.13 0.01 -0.01 -0.07 38 1 0.06 0.05 -0.38 -0.05 -0.05 0.28 0.03 0.03 -0.17 39 1 0.00 0.02 -0.01 0.01 -0.03 -0.03 0.01 -0.05 -0.03 40 1 0.05 0.02 -0.26 0.02 -0.01 -0.09 -0.04 -0.01 0.18 41 1 0.04 -0.13 -0.13 0.03 -0.15 -0.08 -0.04 0.17 0.12 42 1 0.20 -0.01 -0.07 0.15 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 -0.05 -0.16 88 89 90 A A A Frequencies -- 1309.7078 1324.8395 1334.2280 Red. masses -- 2.4898 1.3949 1.7496 Frc consts -- 2.5163 1.4425 1.8351 IR Inten -- 9.7967 72.9965 59.7649 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 2 9 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 3 9 0.01 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 4 8 -0.03 0.02 -0.00 0.04 -0.02 -0.00 0.04 -0.02 -0.01 5 1 0.05 -0.37 -0.04 -0.08 0.55 0.04 -0.07 0.49 0.04 6 7 0.01 0.15 -0.03 -0.00 -0.00 0.01 0.00 0.02 -0.01 7 7 0.02 -0.01 -0.15 -0.00 -0.01 0.01 0.01 0.00 -0.03 8 7 0.01 -0.04 -0.06 0.01 0.02 -0.03 0.02 -0.01 -0.00 9 7 -0.00 0.02 0.01 0.01 0.01 -0.04 -0.02 0.02 0.09 10 7 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 11 6 -0.03 -0.14 0.17 -0.00 0.00 0.00 -0.00 -0.02 0.03 12 6 -0.00 -0.02 0.02 0.00 -0.01 -0.01 -0.00 -0.01 0.01 13 6 0.01 0.02 0.01 0.00 -0.01 0.02 -0.05 -0.00 0.05 14 6 0.05 -0.02 0.05 -0.08 -0.02 -0.01 -0.09 -0.01 0.04 15 6 -0.01 -0.00 -0.01 -0.00 -0.02 -0.00 -0.01 -0.02 -0.01 16 6 -0.00 0.01 -0.00 0.01 0.01 0.01 0.01 0.01 0.01 17 6 0.00 0.01 0.00 0.01 0.01 0.01 0.01 0.01 0.01 18 6 0.01 0.00 0.01 -0.00 -0.01 -0.00 0.00 -0.01 0.00 19 6 -0.00 -0.01 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.01 20 6 -0.01 -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 0.01 -0.00 0.02 0.01 -0.00 0.02 0.01 24 6 -0.00 -0.04 0.03 0.00 -0.04 0.01 -0.01 -0.00 0.04 25 6 0.01 -0.04 -0.00 -0.00 -0.07 0.05 0.01 -0.00 -0.05 26 6 0.00 0.00 -0.00 -0.00 -0.00 0.02 0.01 0.01 -0.04 27 6 -0.00 0.01 0.01 -0.01 0.02 0.01 -0.00 -0.00 0.00 28 6 -0.00 0.01 0.00 -0.01 0.07 -0.01 0.00 -0.07 0.03 29 6 -0.00 0.01 -0.00 0.00 0.00 -0.02 -0.01 0.02 0.01 30 6 0.00 -0.00 -0.01 0.01 -0.02 -0.03 -0.00 0.02 0.00 31 6 0.00 -0.00 -0.00 0.00 -0.01 0.00 -0.00 0.01 -0.00 32 1 -0.06 0.35 0.45 -0.00 0.01 0.00 -0.01 0.04 0.06 33 1 -0.03 0.11 0.24 -0.00 -0.01 -0.02 -0.01 0.01 0.06 34 1 0.03 0.01 0.04 -0.01 0.01 -0.01 0.00 0.01 0.01 35 1 0.00 -0.03 -0.00 0.01 0.05 0.03 0.01 0.05 0.03 36 1 -0.09 -0.06 0.35 -0.03 -0.02 0.11 -0.09 -0.06 0.34 37 1 0.00 0.00 -0.03 -0.01 0.03 0.03 0.00 -0.01 -0.02 38 1 0.02 0.03 -0.14 0.08 0.08 -0.46 -0.05 -0.04 0.28 39 1 0.02 -0.06 -0.04 0.08 -0.27 -0.22 -0.07 0.22 0.19 40 1 -0.02 -0.01 0.13 -0.07 -0.07 0.37 0.03 0.07 -0.20 41 1 -0.03 0.12 0.08 -0.07 0.27 0.21 0.03 -0.10 -0.09 42 1 -0.01 0.01 0.05 0.04 -0.00 -0.08 0.23 -0.05 -0.13 43 1 -0.28 0.01 0.23 0.08 0.01 -0.02 0.39 0.02 -0.28 91 92 93 A A A Frequencies -- 1345.8233 1360.9476 1368.7800 Red. masses -- 1.6210 2.1380 4.8614 Frc consts -- 1.7299 2.3331 5.3663 IR Inten -- 92.0461 38.9051 125.2683 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 -0.24 -0.01 0.05 -0.33 -0.03 -0.02 0.15 0.01 6 7 0.01 0.03 -0.06 -0.02 -0.04 0.10 0.00 0.01 -0.02 7 7 0.01 0.03 -0.05 -0.01 -0.03 0.06 0.00 -0.00 -0.01 8 7 0.00 -0.06 0.08 0.04 0.07 -0.16 -0.02 -0.01 0.04 9 7 0.00 -0.02 -0.00 -0.01 -0.02 0.04 -0.05 -0.05 0.25 10 7 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.01 11 6 -0.00 -0.02 0.02 0.00 0.02 -0.00 0.00 0.00 -0.00 12 6 -0.01 -0.00 0.05 0.01 0.01 -0.05 -0.00 -0.00 0.00 13 6 -0.09 0.02 0.03 -0.10 -0.00 0.12 0.07 -0.00 -0.06 14 6 0.04 0.03 -0.06 0.06 -0.04 -0.01 -0.03 0.01 0.09 15 6 0.00 0.02 0.01 -0.01 -0.01 -0.01 0.01 -0.01 0.01 16 6 -0.00 0.00 -0.01 0.00 0.00 -0.00 -0.00 -0.03 0.01 17 6 0.00 -0.02 0.01 0.01 0.01 0.01 -0.02 0.05 -0.03 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 0.02 0.00 -0.06 22 6 -0.01 -0.01 0.03 0.01 -0.00 -0.03 0.04 -0.06 -0.16 23 6 0.00 -0.03 -0.01 0.00 -0.02 -0.01 0.02 -0.11 -0.05 24 6 0.00 0.05 -0.03 -0.00 0.05 -0.02 -0.00 0.22 -0.06 25 6 -0.00 0.02 0.01 -0.00 0.02 -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 -0.08 0.04 28 6 -0.00 0.06 -0.02 -0.00 0.04 -0.01 -0.02 0.24 -0.07 29 6 0.00 -0.02 -0.00 0.00 -0.01 0.00 0.00 -0.06 0.03 30 6 0.00 -0.02 -0.00 0.00 -0.02 -0.00 0.02 -0.11 -0.02 31 6 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 -0.03 0.01 32 1 -0.01 0.05 0.05 -0.00 0.05 0.02 0.01 -0.04 -0.02 33 1 -0.01 0.02 0.11 0.03 -0.08 -0.22 -0.01 0.03 0.06 34 1 -0.02 0.00 -0.02 0.02 0.01 0.04 0.04 -0.03 0.06 35 1 -0.00 0.00 -0.01 0.01 0.02 0.01 -0.02 -0.04 0.00 36 1 0.05 0.03 -0.20 -0.02 -0.01 0.05 -0.01 -0.02 0.05 37 1 -0.01 0.00 0.04 -0.01 0.00 0.03 -0.04 0.05 0.20 38 1 0.02 0.00 -0.11 0.00 -0.01 -0.00 -0.01 -0.10 0.10 39 1 0.04 -0.14 -0.10 0.02 -0.07 -0.04 0.06 -0.31 -0.13 40 1 -0.02 -0.05 0.15 -0.01 -0.03 0.09 -0.06 -0.14 0.39 41 1 -0.01 0.04 0.05 -0.00 0.00 0.02 -0.00 -0.05 0.04 42 1 0.27 -0.07 0.01 0.65 -0.10 -0.48 -0.36 0.06 0.20 43 1 0.62 0.02 -0.54 0.01 0.14 0.18 -0.25 -0.06 0.14 94 95 96 A A A Frequencies -- 1386.0468 1399.0226 1408.1828 Red. masses -- 6.6186 8.6024 4.8697 Frc consts -- 7.4915 9.9202 5.6894 IR Inten -- 10.7673 317.0814 23.4183 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 -0.19 -0.03 0.01 -0.06 0.01 0.00 -0.03 -0.00 6 7 0.00 0.01 -0.02 -0.00 -0.01 0.00 0.04 0.09 -0.22 7 7 0.00 0.01 0.00 -0.00 0.00 0.00 -0.03 0.11 0.18 8 7 -0.00 0.01 0.02 -0.00 -0.01 -0.00 0.00 0.14 0.01 9 7 0.01 -0.01 -0.02 -0.02 -0.14 0.17 -0.00 -0.00 0.01 10 7 -0.00 -0.00 0.00 0.00 -0.01 0.00 0.00 -0.00 -0.00 11 6 0.00 -0.01 -0.01 0.00 0.01 -0.00 0.03 -0.23 -0.22 12 6 -0.00 -0.01 0.02 0.00 0.01 -0.00 -0.05 -0.11 0.30 13 6 -0.02 -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 0.08 0.01 0.09 -0.00 -0.00 0.01 -0.01 16 6 0.04 -0.11 0.09 -0.02 -0.01 -0.04 -0.00 0.01 -0.00 17 6 -0.11 0.36 -0.20 0.01 -0.06 0.02 0.01 -0.01 0.01 18 6 0.02 -0.17 0.05 -0.00 0.04 -0.01 0.00 0.01 0.00 19 6 0.05 -0.09 0.09 -0.00 -0.01 -0.01 -0.00 0.00 -0.01 20 6 -0.03 0.36 -0.11 0.01 -0.05 0.02 0.00 -0.01 0.00 21 6 -0.01 -0.02 0.03 -0.02 -0.02 0.06 -0.00 -0.00 -0.00 22 6 -0.00 0.01 0.01 0.02 0.01 -0.10 0.00 0.00 -0.01 23 6 -0.00 0.00 0.01 0.01 -0.15 0.01 0.00 -0.00 -0.00 24 6 0.00 0.01 -0.01 0.00 0.37 -0.15 -0.00 0.00 0.00 25 6 0.00 -0.07 0.03 0.01 -0.31 0.12 0.00 0.00 -0.00 26 6 0.00 0.02 -0.02 0.03 0.05 -0.18 0.00 -0.00 -0.00 27 6 -0.01 0.04 0.01 -0.06 0.23 0.14 -0.00 -0.00 0.00 28 6 0.00 -0.07 0.02 0.01 -0.28 0.11 -0.00 0.00 0.00 29 6 0.00 0.02 -0.04 0.04 0.09 -0.26 0.00 0.00 -0.00 30 6 -0.01 0.03 0.01 -0.04 0.14 0.10 0.00 -0.00 0.00 31 6 -0.00 0.01 -0.00 -0.00 0.02 -0.01 0.00 -0.00 0.00 32 1 -0.00 0.02 0.00 0.00 -0.00 -0.01 -0.00 0.41 0.08 33 1 0.00 -0.03 0.00 0.00 0.01 -0.02 0.02 -0.44 -0.20 34 1 0.27 -0.13 0.48 -0.03 -0.01 -0.06 -0.00 0.01 -0.01 35 1 0.03 -0.24 0.02 -0.04 -0.01 -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 -0.02 -0.01 -0.10 0.11 -0.00 0.00 0.00 38 1 0.01 0.03 -0.06 0.03 0.05 -0.20 -0.00 -0.00 0.00 39 1 -0.00 0.02 -0.01 0.06 -0.15 -0.17 -0.00 -0.00 0.00 40 1 0.00 0.02 -0.02 -0.05 -0.01 0.26 -0.00 -0.00 0.01 41 1 -0.01 0.04 0.02 -0.05 0.17 0.11 -0.00 0.00 0.00 42 1 0.04 -0.03 0.02 -0.10 0.02 0.07 0.11 0.01 -0.41 43 1 0.13 0.04 -0.09 -0.13 -0.02 0.07 -0.22 -0.06 0.13 97 98 99 A A A Frequencies -- 1422.7397 1442.9068 1462.7196 Red. masses -- 3.9628 1.3368 3.7340 Frc consts -- 4.7262 1.6398 4.7071 IR Inten -- 138.3190 42.4412 39.7276 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 0.00 0.00 0.00 3 9 0.01 -0.01 0.02 0.00 -0.00 0.00 0.00 0.00 0.00 4 8 0.01 -0.00 0.00 0.01 0.00 0.00 0.00 -0.00 -0.00 5 1 -0.01 0.12 0.01 -0.00 0.04 0.00 -0.00 0.01 0.00 6 7 -0.00 -0.01 0.01 0.00 0.01 -0.02 0.00 0.00 -0.00 7 7 -0.00 0.01 0.00 0.00 -0.02 -0.00 0.00 -0.01 -0.01 8 7 0.01 -0.02 -0.02 -0.02 0.06 0.05 -0.00 0.02 0.02 9 7 -0.00 0.01 0.00 -0.00 -0.00 0.00 0.01 0.04 -0.07 10 7 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 11 6 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.01 0.01 12 6 -0.00 0.01 0.00 0.00 -0.04 -0.01 0.00 -0.02 -0.01 13 6 0.00 0.03 0.04 -0.02 -0.04 -0.09 -0.01 -0.01 0.00 14 6 -0.04 -0.05 -0.04 -0.02 -0.01 -0.01 -0.01 -0.01 -0.00 15 6 0.15 0.15 0.19 0.02 0.00 0.03 0.00 0.00 0.00 16 6 -0.08 -0.12 -0.11 -0.02 -0.01 -0.03 0.01 -0.00 0.02 17 6 -0.09 -0.05 -0.14 0.00 -0.00 0.00 -0.02 -0.01 -0.02 18 6 0.11 0.21 0.15 0.03 0.03 0.04 -0.00 0.01 -0.00 19 6 -0.04 -0.12 -0.05 -0.03 -0.02 -0.04 0.01 -0.00 0.02 20 6 -0.06 0.01 -0.10 -0.00 0.00 0.00 -0.01 0.00 -0.02 21 6 -0.00 0.01 0.01 -0.00 -0.00 0.00 0.01 0.02 -0.03 22 6 0.00 0.00 -0.01 0.00 0.00 -0.01 -0.01 -0.01 0.05 23 6 -0.00 0.01 0.00 -0.00 0.00 0.00 0.00 0.03 -0.02 24 6 0.00 -0.02 0.00 0.00 -0.00 -0.01 -0.01 -0.11 0.09 25 6 -0.00 0.01 -0.00 -0.00 0.00 0.00 0.00 0.08 -0.05 26 6 -0.00 0.00 0.01 -0.00 0.00 0.00 0.05 -0.07 -0.21 27 6 0.00 -0.01 -0.01 0.00 -0.00 -0.00 -0.05 0.05 0.20 28 6 -0.00 0.01 -0.00 0.00 -0.00 -0.00 -0.00 0.09 -0.04 29 6 -0.00 -0.00 0.01 -0.00 -0.00 0.00 0.05 -0.08 -0.18 30 6 0.00 -0.00 -0.01 -0.00 0.00 -0.00 -0.05 0.08 0.21 31 6 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.02 0.01 32 1 -0.00 0.02 0.01 0.01 -0.05 -0.03 -0.00 -0.02 -0.01 33 1 0.00 -0.00 -0.03 -0.01 -0.00 0.07 -0.01 0.00 0.03 34 1 0.07 -0.15 0.13 0.05 -0.01 0.08 -0.03 -0.00 -0.05 35 1 -0.13 -0.65 -0.23 0.00 -0.06 -0.01 -0.01 -0.03 -0.02 36 1 -0.01 0.00 0.07 0.00 -0.00 0.01 -0.02 0.00 0.08 37 1 0.00 0.00 -0.01 0.00 -0.00 -0.01 -0.00 0.04 -0.01 38 1 0.00 0.00 -0.00 0.00 0.00 -0.01 -0.06 -0.20 0.43 39 1 -0.00 0.01 0.01 0.00 0.00 -0.00 0.07 -0.38 -0.12 40 1 0.00 0.00 -0.02 0.00 0.00 -0.01 -0.04 -0.20 0.33 41 1 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.08 -0.40 -0.15 42 1 -0.07 0.10 -0.27 0.39 -0.26 0.46 0.05 -0.01 -0.05 43 1 -0.08 -0.25 -0.16 0.15 0.58 0.39 0.01 0.01 0.00 100 101 102 A A A Frequencies -- 1466.3559 1473.1899 1478.1111 Red. masses -- 4.0122 3.1467 4.4043 Frc consts -- 5.0830 4.0237 5.6694 IR Inten -- 221.8461 40.6039 480.5046 Atom AN X Y Z X Y Z X Y Z 1 16 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.01 0.01 2 9 0.03 0.04 0.03 0.00 0.00 0.00 -0.00 -0.01 -0.00 3 9 0.01 0.01 0.01 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 4 8 0.00 -0.00 0.00 -0.01 0.00 0.00 -0.00 0.00 -0.00 5 1 -0.00 0.01 0.05 0.01 -0.05 -0.01 0.00 -0.01 0.00 6 7 0.00 0.00 -0.00 0.01 0.03 -0.05 0.00 0.00 -0.00 7 7 -0.00 0.00 0.01 0.02 -0.09 -0.10 0.00 -0.01 -0.01 8 7 -0.00 0.01 -0.00 -0.04 0.23 0.19 -0.00 0.01 0.01 9 7 0.00 -0.00 -0.02 -0.00 -0.01 0.01 0.03 0.03 -0.15 10 7 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.01 -0.01 -0.02 11 6 0.00 -0.01 -0.01 -0.01 0.09 0.08 -0.00 0.01 0.01 12 6 -0.00 -0.00 0.00 0.01 -0.18 -0.07 0.00 -0.01 -0.00 13 6 -0.01 -0.01 -0.02 0.01 -0.05 -0.01 -0.00 -0.00 0.00 14 6 -0.00 -0.04 -0.01 0.03 -0.02 -0.01 0.00 -0.01 -0.00 15 6 -0.02 0.11 -0.04 -0.01 0.01 -0.01 0.01 0.00 0.02 16 6 0.11 -0.02 0.18 0.00 -0.00 0.01 -0.02 -0.01 -0.04 17 6 -0.11 -0.11 -0.16 -0.00 -0.00 -0.00 0.02 0.03 0.02 18 6 -0.06 0.01 -0.09 -0.01 -0.00 -0.01 0.01 -0.01 0.01 19 6 0.17 -0.00 0.26 0.01 0.00 0.01 -0.02 -0.00 -0.04 20 6 -0.11 -0.02 -0.16 -0.00 -0.00 -0.00 0.02 0.00 0.03 21 6 0.00 0.01 -0.01 0.00 0.01 -0.01 0.00 0.02 -0.01 22 6 -0.00 0.00 0.02 -0.00 -0.01 0.02 -0.01 -0.00 0.05 23 6 0.01 -0.03 -0.02 -0.00 -0.00 0.00 0.05 -0.19 -0.15 24 6 -0.01 0.04 0.04 0.00 0.02 -0.03 -0.09 0.15 0.34 25 6 0.00 -0.02 -0.00 -0.00 -0.01 0.01 0.02 -0.04 -0.06 26 6 -0.00 0.01 0.01 -0.00 0.00 0.02 0.01 0.04 -0.09 27 6 0.01 -0.01 -0.02 0.00 0.00 -0.01 0.01 -0.07 -0.01 28 6 -0.00 -0.01 0.02 0.00 -0.01 0.00 -0.02 0.01 0.10 29 6 -0.01 0.02 0.02 -0.00 0.00 0.01 -0.00 0.08 -0.03 30 6 0.01 -0.02 -0.03 0.00 -0.00 -0.01 0.03 -0.11 -0.08 31 6 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.01 32 1 0.00 0.01 -0.00 0.01 -0.29 -0.10 0.00 -0.02 -0.01 33 1 0.00 -0.01 -0.00 -0.05 -0.00 0.29 -0.00 -0.00 0.01 34 1 -0.33 -0.03 -0.59 -0.01 -0.00 -0.02 0.06 -0.01 0.11 35 1 -0.15 -0.19 -0.18 -0.00 0.01 -0.00 0.02 0.03 0.03 36 1 -0.03 -0.00 0.12 -0.01 0.01 0.03 -0.00 0.02 0.01 37 1 -0.01 0.02 0.06 0.00 -0.02 -0.02 -0.10 0.19 0.43 38 1 0.00 0.02 -0.02 0.01 0.02 -0.05 -0.05 -0.01 0.25 39 1 -0.02 0.07 0.05 -0.00 0.01 -0.01 -0.09 0.25 0.27 40 1 -0.00 0.03 0.01 0.01 0.01 -0.04 -0.07 0.03 0.33 41 1 -0.02 0.08 0.04 -0.00 0.02 0.00 -0.07 0.26 0.22 42 1 0.20 -0.10 0.16 0.09 0.06 -0.72 0.01 0.00 -0.04 43 1 0.06 0.22 0.15 -0.18 -0.24 -0.05 -0.02 -0.02 -0.00 103 104 105 A A A Frequencies -- 1552.8895 1555.4387 1567.4576 Red. masses -- 3.9596 3.9354 5.7941 Frc consts -- 5.6258 5.6098 8.3874 IR Inten -- 56.6253 132.4284 205.8087 Atom AN X Y Z X Y Z X Y Z 1 16 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 2 9 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.01 -0.00 3 9 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.01 0.00 4 8 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.01 -0.01 -0.00 5 1 0.00 -0.02 0.00 -0.00 0.02 0.00 -0.01 0.05 -0.00 6 7 0.02 -0.03 -0.11 0.03 -0.05 -0.15 0.00 -0.01 -0.03 7 7 0.01 -0.07 -0.06 0.01 -0.09 -0.07 0.00 -0.01 -0.01 8 7 0.01 -0.00 -0.06 0.02 -0.01 -0.11 0.01 -0.01 -0.04 9 7 -0.01 0.02 0.02 0.00 -0.01 -0.02 -0.00 -0.04 0.02 10 7 0.01 -0.01 -0.02 -0.00 0.01 0.02 0.01 -0.01 -0.02 11 6 -0.02 0.13 0.11 -0.02 0.18 0.15 -0.00 0.03 0.02 12 6 -0.03 0.04 0.17 -0.04 0.06 0.25 -0.01 0.02 0.06 13 6 0.01 -0.01 0.01 -0.00 -0.01 0.02 -0.01 0.00 0.01 14 6 0.02 0.01 -0.03 -0.01 -0.00 0.02 -0.03 -0.02 0.04 15 6 -0.02 -0.05 -0.03 0.01 0.02 0.01 0.06 0.19 0.07 16 6 0.01 0.04 0.01 -0.00 -0.01 -0.00 -0.02 -0.11 -0.03 17 6 0.01 -0.07 0.02 -0.00 0.03 -0.01 -0.01 0.21 -0.05 18 6 0.00 0.05 0.00 -0.00 -0.02 -0.00 -0.03 -0.17 -0.03 19 6 0.01 -0.02 0.01 -0.00 0.01 -0.01 0.00 0.06 -0.00 20 6 -0.00 0.05 -0.01 0.00 -0.02 0.01 -0.00 -0.16 0.03 21 6 -0.05 -0.06 0.17 0.02 0.02 -0.08 0.06 0.08 -0.23 22 6 0.04 0.05 -0.16 -0.02 -0.02 0.07 -0.06 -0.07 0.23 23 6 -0.01 0.05 0.03 0.01 -0.04 -0.02 -0.01 0.04 0.03 24 6 0.02 -0.10 -0.05 -0.02 0.06 0.07 0.04 -0.01 -0.19 25 6 -0.03 0.06 0.13 0.03 -0.06 -0.11 -0.04 0.09 0.14 26 6 0.01 0.04 -0.10 -0.01 -0.03 0.07 0.00 0.02 -0.04 27 6 0.02 -0.10 -0.04 -0.02 0.08 0.04 0.02 -0.06 -0.05 28 6 -0.03 0.05 0.11 0.02 -0.03 -0.10 -0.02 -0.01 0.13 29 6 0.02 0.04 -0.10 -0.01 -0.03 0.09 0.02 0.06 -0.13 30 6 0.02 -0.08 -0.02 -0.01 0.07 0.02 0.02 -0.10 -0.02 31 6 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 32 1 0.02 -0.32 -0.12 0.03 -0.44 -0.16 0.00 -0.08 -0.03 33 1 0.03 -0.20 -0.22 0.04 -0.28 -0.32 0.01 -0.06 -0.07 34 1 -0.02 0.04 -0.04 0.01 -0.02 0.01 0.03 -0.12 0.08 35 1 -0.02 -0.03 -0.04 0.01 0.01 0.01 0.06 0.11 0.11 36 1 0.07 -0.02 -0.25 -0.03 0.01 0.11 -0.11 0.03 0.35 37 1 0.02 -0.02 -0.07 -0.02 0.03 0.07 0.03 -0.09 -0.16 38 1 -0.07 -0.03 0.39 0.05 0.02 -0.30 -0.05 -0.02 0.26 39 1 -0.07 0.21 0.23 0.06 -0.18 -0.18 -0.06 0.19 0.16 40 1 -0.06 -0.03 0.32 0.05 0.03 -0.27 -0.06 -0.02 0.32 41 1 -0.07 0.18 0.21 0.06 -0.15 -0.18 -0.07 0.17 0.22 42 1 -0.02 -0.00 0.02 0.02 -0.02 0.05 0.05 -0.02 0.03 43 1 -0.05 0.01 0.07 -0.03 0.05 0.10 0.02 0.05 0.03 106 107 108 A A A Frequencies -- 1574.3099 1615.9595 1642.9226 Red. masses -- 8.3712 6.9827 8.2462 Frc consts -- 12.2242 10.7433 13.1140 IR Inten -- 834.8209 0.6486 221.1984 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 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 8 7 -0.01 0.01 0.02 -0.00 0.00 0.00 -0.00 0.00 0.01 9 7 -0.00 0.05 -0.01 -0.00 0.03 0.00 -0.00 0.00 0.00 10 7 -0.00 0.00 0.01 -0.00 -0.00 0.01 -0.00 0.00 0.00 11 6 0.00 -0.01 -0.01 0.00 -0.00 -0.00 0.00 -0.00 -0.00 12 6 0.00 -0.01 -0.02 0.00 -0.00 -0.00 0.00 -0.00 -0.01 13 6 0.01 0.00 -0.02 0.00 -0.00 -0.00 0.01 -0.00 0.00 14 6 0.02 -0.04 -0.08 0.00 -0.00 -0.01 0.02 0.00 -0.02 15 6 0.09 0.34 0.09 0.00 0.01 0.00 -0.12 0.02 -0.17 16 6 -0.06 -0.16 -0.08 -0.01 -0.00 -0.01 0.23 -0.05 0.37 17 6 0.01 0.28 -0.03 0.00 0.00 0.01 -0.16 0.15 -0.27 18 6 -0.07 -0.27 -0.09 -0.00 -0.01 -0.01 0.12 0.06 0.18 19 6 0.05 0.09 0.07 0.01 0.00 0.01 -0.20 0.03 -0.32 20 6 -0.02 -0.22 0.01 -0.00 -0.00 -0.00 0.12 -0.19 0.22 21 6 -0.09 -0.09 0.30 -0.02 -0.02 0.06 -0.02 -0.01 0.06 22 6 0.07 0.09 -0.29 0.02 0.01 -0.07 0.01 0.01 -0.04 23 6 -0.01 0.02 0.02 0.00 0.01 -0.01 0.00 -0.01 -0.01 24 6 -0.02 -0.08 0.12 -0.00 -0.09 0.06 -0.00 0.01 0.02 25 6 0.02 -0.06 -0.05 -0.01 0.36 -0.16 0.00 0.00 -0.01 26 6 0.00 0.00 -0.02 -0.01 -0.19 0.17 -0.00 -0.00 0.00 27 6 -0.01 -0.00 0.03 -0.04 0.27 0.05 -0.00 0.00 -0.00 28 6 0.01 0.05 -0.07 0.02 -0.33 0.09 0.00 -0.00 0.00 29 6 -0.01 -0.04 0.08 0.01 0.16 -0.14 0.00 0.00 -0.00 30 6 -0.01 0.06 0.01 0.03 -0.24 -0.02 -0.00 -0.00 0.00 31 6 -0.00 -0.00 0.00 -0.00 0.03 -0.01 0.00 0.00 -0.00 32 1 -0.00 0.02 0.01 0.00 0.00 0.00 -0.00 0.00 0.00 33 1 -0.00 0.02 0.03 -0.00 0.00 0.00 0.00 0.00 0.01 34 1 0.04 -0.18 0.12 0.00 -0.00 0.01 -0.26 -0.06 -0.44 35 1 0.05 0.22 0.17 -0.00 0.01 0.00 0.01 -0.24 0.06 36 1 0.10 -0.02 -0.35 0.02 -0.00 -0.07 0.01 0.01 -0.11 37 1 -0.01 0.05 0.06 -0.01 0.07 0.05 -0.00 0.01 0.02 38 1 0.01 0.00 -0.04 0.08 -0.12 -0.36 0.00 -0.00 -0.01 39 1 0.02 -0.08 -0.03 0.09 -0.18 -0.34 0.00 -0.00 -0.00 40 1 0.03 -0.00 -0.17 -0.06 0.11 0.23 -0.00 0.00 0.00 41 1 0.03 -0.08 -0.12 -0.06 0.06 0.25 -0.00 -0.00 0.00 42 1 0.04 -0.01 -0.01 -0.00 0.00 -0.00 -0.04 0.02 -0.01 43 1 -0.04 0.02 0.04 -0.01 -0.00 0.00 0.00 -0.02 -0.01 109 110 111 A A A Frequencies -- 1670.4070 2317.5869 3099.4285 Red. masses -- 6.0500 12.6686 1.0643 Frc consts -- 9.9461 40.0913 6.0241 IR Inten -- 51.2243 241.4138 19.0898 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 -0.00 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 -0.07 0.02 0.31 -0.00 0.00 0.01 0.00 -0.00 0.00 27 6 0.07 -0.16 -0.24 0.00 -0.01 -0.01 0.00 -0.00 0.00 28 6 -0.04 0.05 0.17 0.03 -0.04 -0.11 -0.00 0.00 0.00 29 6 0.06 -0.02 -0.30 0.00 0.00 -0.01 -0.00 0.00 0.00 30 6 -0.07 0.17 0.25 -0.00 0.01 0.01 0.00 0.00 -0.00 31 6 0.00 -0.00 -0.01 -0.18 0.27 0.74 0.00 -0.00 -0.00 32 1 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 33 1 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 34 1 0.00 -0.00 0.00 -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 -0.00 0.02 0.02 0.00 -0.00 -0.00 -0.00 -0.00 0.00 38 1 0.05 0.14 -0.37 -0.00 0.00 0.00 -0.00 0.00 -0.00 39 1 -0.07 0.31 0.13 -0.00 0.01 -0.00 0.00 0.00 -0.00 40 1 -0.05 -0.15 0.33 0.00 -0.01 0.00 0.00 -0.00 -0.00 41 1 0.07 -0.32 -0.13 -0.00 -0.00 0.00 -0.00 -0.00 0.00 42 1 0.00 0.00 -0.00 0.00 0.00 0.00 0.11 0.43 0.08 43 1 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.44 -0.55 0.55 112 113 114 A A A Frequencies -- 3159.7468 3199.2441 3204.8888 Red. masses -- 1.0884 1.1030 1.0876 Frc consts -- 6.4023 6.6515 6.5817 IR Inten -- 225.4575 0.1370 9.8968 Atom AN X Y Z X Y Z X Y Z 1 16 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 2 9 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 3 9 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 4 8 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 5 1 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 6 7 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 7 7 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 8 7 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 9 7 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 10 7 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 11 6 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 12 6 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 13 6 0.00 0.00 0.00 -0.00 -0.09 0.01 0.00 -0.00 0.00 14 6 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 15 6 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 16 6 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 17 6 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 18 6 -0.04 0.04 -0.06 -0.00 0.00 -0.00 0.00 -0.00 0.00 19 6 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 20 6 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 21 6 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 22 6 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 23 6 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 24 6 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 25 6 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 26 6 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.01 -0.07 -0.01 27 6 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.03 -0.04 28 6 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 29 6 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.01 -0.00 30 6 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 31 6 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 32 1 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 33 1 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 34 1 -0.00 0.00 -0.00 -0.00 -0.01 0.00 0.00 0.00 0.00 35 1 0.51 -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 -0.13 0.78 0.11 39 1 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.04 -0.38 0.44 40 1 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.02 0.11 0.02 41 1 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.04 0.05 42 1 -0.00 -0.00 -0.00 0.24 0.85 0.16 0.00 0.00 0.00 43 1 0.00 0.00 -0.00 -0.22 0.26 -0.27 -0.00 0.00 -0.00 115 116 117 A A A Frequencies -- 3209.9653 3220.6493 3225.8129 Red. masses -- 1.0890 1.0961 1.0955 Frc consts -- 6.6112 6.6989 6.7165 IR Inten -- 4.2290 25.8237 5.2657 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 2 9 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 3 9 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 4 8 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 5 1 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 6 7 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 7 7 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 8 7 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 9 7 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 10 7 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 11 6 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 12 6 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 13 6 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 14 6 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 15 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 16 6 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 17 6 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 18 6 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 19 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 20 6 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 21 6 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 22 6 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 23 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 24 6 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 25 6 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 26 6 -0.00 0.01 0.00 -0.01 0.05 0.01 0.00 -0.01 -0.00 27 6 -0.00 -0.00 0.01 0.01 0.04 -0.06 -0.00 -0.01 0.01 28 6 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 29 6 0.01 -0.07 -0.01 -0.00 0.01 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 0.00 -0.00 0.00 0.03 -0.02 -0.00 -0.01 0.00 38 1 0.02 -0.09 -0.01 0.09 -0.57 -0.08 -0.01 0.09 0.01 39 1 0.01 0.05 -0.06 -0.06 -0.51 0.61 0.01 0.08 -0.09 40 1 -0.13 0.84 0.13 0.01 -0.06 -0.01 0.08 -0.48 -0.08 41 1 -0.03 -0.32 0.37 -0.01 -0.09 0.10 -0.06 -0.55 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 -- 3230.5005 3234.2648 3251.8859 Red. masses -- 1.0876 1.0910 1.0959 Frc consts -- 6.6874 6.7240 6.8278 IR Inten -- 6.2639 9.2240 15.9393 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 -0.09 0.05 34 1 -0.00 -0.02 0.00 0.03 1.00 -0.01 -0.00 -0.00 -0.00 35 1 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 36 1 -0.05 0.99 0.10 -0.00 0.02 0.00 0.00 -0.00 -0.00 37 1 -0.00 -0.01 0.01 0.00 0.00 -0.00 0.00 0.00 -0.00 38 1 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 39 1 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 40 1 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 41 1 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 42 1 0.01 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 -- 3264.3977 3271.0223 3813.3665 Red. masses -- 1.0935 1.0990 1.0663 Frc consts -- 6.8656 6.9281 9.1358 IR Inten -- 10.6640 0.2816 54.7008 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 -0.02 -0.05 0.09 -0.00 0.00 -0.00 33 1 0.00 0.00 -0.00 0.09 0.86 -0.49 -0.00 -0.00 0.00 34 1 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 35 1 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 36 1 -0.00 0.02 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 37 1 0.08 0.81 -0.58 -0.00 -0.00 0.00 -0.00 0.00 0.00 38 1 -0.01 0.05 0.01 0.00 -0.00 -0.00 0.00 -0.00 -0.00 39 1 0.00 0.00 -0.01 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 -- 5228.17748******************** X -0.18726 -0.58822 0.78672 Y 0.00787 0.79996 0.60000 Z 0.98228 -0.11855 0.14517 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.01657 0.00274 0.00261 Rotational constants (GHZ): 0.34520 0.05702 0.05429 Zero-point vibrational energy 795502.2 (Joules/Mol) 190.12959 (Kcal/Mol) Warning -- explicit consideration of 41 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 24.08 33.63 46.30 51.35 62.70 (Kelvin) 71.99 86.53 106.56 125.57 150.67 185.64 200.07 226.23 233.56 257.28 277.10 325.55 363.61 398.07 407.65 420.27 455.24 491.54 511.18 538.55 573.30 581.78 589.48 645.73 647.21 658.94 694.24 706.77 774.03 780.27 799.69 811.06 824.08 830.80 841.38 860.84 909.59 934.30 949.96 953.90 955.49 994.93 996.69 1061.24 1065.74 1111.20 1115.92 1135.60 1165.26 1195.63 1206.11 1210.46 1217.22 1225.29 1238.93 1268.51 1270.64 1304.60 1339.15 1350.91 1386.13 1392.92 1419.95 1433.00 1470.47 1485.94 1490.41 1491.79 1569.75 1638.41 1663.70 1672.94 1697.92 1728.70 1733.81 1758.20 1780.28 1787.61 1792.27 1810.45 1832.35 1876.38 1884.38 1906.15 1919.66 1936.34 1958.10 1969.37 1994.21 2012.88 2026.06 2047.01 2076.02 2104.53 2109.76 2119.59 2126.67 2234.26 2237.93 2255.22 2265.08 2325.01 2363.80 2403.34 3334.49 4459.39 4546.17 4603.00 4611.12 4618.42 4633.80 4641.23 4647.97 4653.39 4678.74 4696.74 4706.27 5486.58 Zero-point correction= 0.302991 (Hartree/Particle) Thermal correction to Energy= 0.328027 Thermal correction to Enthalpy= 0.328971 Thermal correction to Gibbs Free Energy= 0.244796 Sum of electronic and zero-point Energies= -1754.310658 Sum of electronic and thermal Energies= -1754.285622 Sum of electronic and thermal Enthalpies= -1754.284678 Sum of electronic and thermal Free Energies= -1754.368853 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 205.840 96.104 177.161 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 44.003 Rotational 0.889 2.981 36.951 Vibrational 204.063 90.142 96.207 Vibration 1 0.593 1.986 6.988 Vibration 2 0.593 1.985 6.324 Vibration 3 0.594 1.983 5.690 Vibration 4 0.594 1.982 5.485 Vibration 5 0.595 1.980 5.089 Vibration 6 0.595 1.978 4.816 Vibration 7 0.597 1.973 4.452 Vibration 8 0.599 1.966 4.042 Vibration 9 0.601 1.958 3.720 Vibration 10 0.605 1.945 3.364 Vibration 11 0.612 1.924 2.961 Vibration 12 0.615 1.914 2.817 Vibration 13 0.621 1.895 2.583 Vibration 14 0.622 1.889 2.522 Vibration 15 0.629 1.868 2.341 Vibration 16 0.635 1.850 2.203 Vibration 17 0.650 1.801 1.908 Vibration 18 0.664 1.758 1.711 Vibration 19 0.678 1.717 1.554 Vibration 20 0.682 1.705 1.513 Vibration 21 0.687 1.688 1.462 Vibration 22 0.703 1.642 1.329 Vibration 23 0.721 1.592 1.205 Vibration 24 0.731 1.564 1.143 Vibration 25 0.745 1.525 1.062 Vibration 26 0.765 1.473 0.968 Vibration 27 0.770 1.461 0.947 Vibration 28 0.774 1.449 0.928 Vibration 29 0.808 1.364 0.799 Vibration 30 0.809 1.361 0.796 Vibration 31 0.816 1.343 0.772 Vibration 32 0.839 1.289 0.703 Vibration 33 0.847 1.269 0.680 Vibration 34 0.893 1.166 0.570 Vibration 35 0.897 1.157 0.560 Vibration 36 0.911 1.127 0.532 Vibration 37 0.919 1.110 0.516 Vibration 38 0.929 1.090 0.499 Vibration 39 0.934 1.080 0.490 Vibration 40 0.942 1.064 0.477 Vibration 41 0.956 1.035 0.453 Q Log10(Q) Ln(Q) Total Bot 0.252079-112 -112.598463 -259.267542 Total V=0 0.585467D+27 26.767503 61.634453 Vib (Bot) 0.279549-128 -128.553542 -296.005470 Vib (Bot) 1 0.123793D+02 1.092695 2.516023 Vib (Bot) 2 0.885987D+01 0.947428 2.181532 Vib (Bot) 3 0.643334D+01 0.808437 1.861494 Vib (Bot) 4 0.579882D+01 0.763340 1.757655 Vib (Bot) 5 0.474666D+01 0.676388 1.557442 Vib (Bot) 6 0.413162D+01 0.616121 1.418671 Vib (Bot) 7 0.343338D+01 0.535722 1.233546 Vib (Bot) 8 0.278317D+01 0.444540 1.023591 Vib (Bot) 9 0.235699D+01 0.372358 0.857387 Vib (Bot) 10 0.195788D+01 0.291786 0.671861 Vib (Bot) 11 0.158045D+01 0.198782 0.457711 Vib (Bot) 12 0.146267D+01 0.165146 0.380262 Vib (Bot) 13 0.128680D+01 0.109512 0.252161 Vib (Bot) 14 0.124450D+01 0.094995 0.218735 Vib (Bot) 15 0.112365D+01 0.050631 0.116583 Vib (Bot) 16 0.103817D+01 0.016271 0.037464 Vib (Bot) 17 0.871868D+00 -0.059549 -0.137117 Vib (Bot) 18 0.771269D+00 -0.112794 -0.259718 Vib (Bot) 19 0.696115D+00 -0.157319 -0.362241 Vib (Bot) 20 0.677373D+00 -0.169172 -0.389533 Vib (Bot) 21 0.653917D+00 -0.184477 -0.424775 Vib (Bot) 22 0.595389D+00 -0.225199 -0.518540 Vib (Bot) 23 0.542956D+00 -0.265235 -0.610726 Vib (Bot) 24 0.517508D+00 -0.286083 -0.658731 Vib (Bot) 25 0.484947D+00 -0.314305 -0.723715 Vib (Bot) 26 0.447810D+00 -0.348906 -0.803386 Vib (Bot) 27 0.439379D+00 -0.357161 -0.822393 Vib (Bot) 28 0.431913D+00 -0.364603 -0.839530 Vib (Bot) 29 0.382470D+00 -0.417403 -0.961106 Vib (Bot) 30 0.381276D+00 -0.418761 -0.964233 Vib (Bot) 31 0.372000D+00 -0.429457 -0.988861 Vib (Bot) 32 0.345861D+00 -0.461098 -1.061718 Vib (Bot) 33 0.337170D+00 -0.472152 -1.087169 Vib (Bot) 34 0.295065D+00 -0.530082 -1.220559 Vib (Bot) 35 0.291504D+00 -0.535356 -1.232703 Vib (Bot) 36 0.280768D+00 -0.551652 -1.270226 Vib (Bot) 37 0.274712D+00 -0.561122 -1.292032 Vib (Bot) 38 0.267972D+00 -0.571911 -1.316874 Vib (Bot) 39 0.264572D+00 -0.577455 -1.329640 Vib (Bot) 40 0.259325D+00 -0.586155 -1.349672 Vib (Bot) 41 0.250002D+00 -0.602057 -1.386287 Vib (V=0) 0.649266D+11 10.812423 24.896524 Vib (V=0) 1 0.128894D+02 1.110231 2.556402 Vib (V=0) 2 0.937397D+01 0.971924 2.237937 Vib (V=0) 3 0.695274D+01 0.842156 1.939136 Vib (V=0) 4 0.632034D+01 0.800740 1.843773 Vib (V=0) 5 0.527292D+01 0.722052 1.662585 Vib (V=0) 6 0.466177D+01 0.668551 1.539395 Vib (V=0) 7 0.396960D+01 0.598747 1.378665 Vib (V=0) 8 0.332773D+01 0.522148 1.202289 Vib (V=0) 9 0.290944D+01 0.463810 1.067962 Vib (V=0) 10 0.252071D+01 0.401524 0.924542 Vib (V=0) 11 0.215766D+01 0.333983 0.769023 Vib (V=0) 12 0.204577D+01 0.310856 0.715773 Vib (V=0) 13 0.188053D+01 0.274280 0.631554 Vib (V=0) 14 0.184119D+01 0.265098 0.610411 Vib (V=0) 15 0.172987D+01 0.238015 0.548049 Vib (V=0) 16 0.165231D+01 0.218090 0.502171 Vib (V=0) 17 0.150506D+01 0.177555 0.408836 Vib (V=0) 18 0.141916D+01 0.152032 0.350066 Vib (V=0) 19 0.135707D+01 0.132603 0.305331 Vib (V=0) 20 0.134192D+01 0.127728 0.294104 Vib (V=0) 21 0.132317D+01 0.121615 0.280030 Vib (V=0) 22 0.127749D+01 0.106357 0.244896 Vib (V=0) 23 0.123811D+01 0.092758 0.213583 Vib (V=0) 24 0.121959D+01 0.086215 0.198517 Vib (V=0) 25 0.119654D+01 0.077929 0.179438 Vib (V=0) 26 0.117122D+01 0.068638 0.158044 Vib (V=0) 27 0.116562D+01 0.066558 0.153256 Vib (V=0) 28 0.116072D+01 0.064727 0.149039 Vib (V=0) 29 0.112951D+01 0.052890 0.121784 Vib (V=0) 30 0.112879D+01 0.052611 0.121142 Vib (V=0) 31 0.112320D+01 0.050459 0.116186 Vib (V=0) 32 0.110796D+01 0.044526 0.102524 Vib (V=0) 33 0.110306D+01 0.042600 0.098090 Vib (V=0) 34 0.108057D+01 0.033654 0.077490 Vib (V=0) 35 0.107877D+01 0.032929 0.075821 Vib (V=0) 36 0.107344D+01 0.030777 0.070866 Vib (V=0) 37 0.107050D+01 0.029585 0.068123 Vib (V=0) 38 0.106728D+01 0.028279 0.065115 Vib (V=0) 39 0.106568D+01 0.027629 0.063617 Vib (V=0) 40 0.106325D+01 0.026635 0.061329 Vib (V=0) 41 0.105902D+01 0.024903 0.057342 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.339627D+09 8.531002 19.643358 Rotational 0.265508D+08 7.424078 17.094570 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000638 0.000000243 0.000000599 2 9 0.000001949 -0.000001281 -0.000000675 3 9 0.000001095 -0.000000668 -0.000000470 4 8 0.000000362 -0.000000544 0.000000599 5 1 0.000000372 -0.000000429 0.000000314 6 7 0.000001544 -0.000001843 0.000001338 7 7 0.000001621 -0.000001524 0.000000731 8 7 0.000001045 -0.000001288 0.000000889 9 7 -0.000000615 0.000000584 -0.000000184 10 7 -0.000002895 0.000002807 -0.000001122 11 6 0.000001799 -0.000001886 0.000000986 12 6 0.000001190 -0.000001491 0.000001321 13 6 0.000000659 -0.000000853 0.000000745 14 6 0.000000539 -0.000000565 0.000000284 15 6 0.000001052 -0.000000743 -0.000000210 16 6 0.000001284 -0.000000918 -0.000000225 17 6 0.000001734 -0.000001112 -0.000000618 18 6 0.000001974 -0.000001119 -0.000001009 19 6 0.000001752 -0.000001002 -0.000000932 20 6 0.000001274 -0.000000799 -0.000000565 21 6 0.000000180 -0.000000149 0.000000008 22 6 -0.000000300 0.000000202 0.000000081 23 6 -0.000001147 0.000000725 0.000000452 24 6 -0.000001099 0.000000870 0.000000014 25 6 -0.000001484 0.000001288 -0.000000214 26 6 -0.000001979 0.000001582 -0.000000008 27 6 -0.000002345 0.000001985 -0.000000234 28 6 -0.000002214 0.000002071 -0.000000692 29 6 -0.000001718 0.000001768 -0.000000895 30 6 -0.000001354 0.000001378 -0.000000670 31 6 -0.000002588 0.000002473 -0.000000936 32 1 0.000002221 -0.000002165 0.000000900 33 1 0.000000802 -0.000001296 0.000001512 34 1 0.000001114 -0.000000910 0.000000048 35 1 0.000002309 -0.000001272 -0.000001331 36 1 0.000000307 -0.000000123 -0.000000313 37 1 -0.000001507 0.000000911 0.000000661 38 1 -0.000002087 0.000001522 0.000000335 39 1 -0.000002729 0.000002219 -0.000000082 40 1 -0.000001615 0.000001833 -0.000001249 41 1 -0.000000969 0.000001134 -0.000000827 42 1 0.000000760 -0.000000861 0.000000552 43 1 0.000000345 -0.000000753 0.000001088 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002895 RMS 0.000001257 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000000055 RMS 0.000000010 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 --- 0.00202 0.00421 0.00463 0.00614 0.00753 Eigenvalues --- 0.00883 0.01242 0.01298 0.01427 0.01498 Eigenvalues --- 0.01518 0.01714 0.01732 0.01805 0.01866 Eigenvalues --- 0.01986 0.02020 0.02206 0.02253 0.02292 Eigenvalues --- 0.02375 0.02490 0.02572 0.02652 0.02678 Eigenvalues --- 0.02723 0.02833 0.02945 0.03170 0.03414 Eigenvalues --- 0.03652 0.04127 0.04357 0.04529 0.05182 Eigenvalues --- 0.05718 0.05740 0.06190 0.06547 0.07101 Eigenvalues --- 0.07721 0.07883 0.08067 0.09578 0.10511 Eigenvalues --- 0.10564 0.10815 0.10972 0.11174 0.11484 Eigenvalues --- 0.11597 0.11746 0.11787 0.12582 0.12841 Eigenvalues --- 0.13031 0.15007 0.15318 0.15640 0.16580 Eigenvalues --- 0.17224 0.17700 0.17776 0.18012 0.19189 Eigenvalues --- 0.19358 0.19648 0.20200 0.20850 0.21622 Eigenvalues --- 0.22430 0.23099 0.23286 0.23596 0.25914 Eigenvalues --- 0.26246 0.28088 0.28517 0.29315 0.29726 Eigenvalues --- 0.30594 0.31766 0.32567 0.34396 0.34479 Eigenvalues --- 0.35115 0.35148 0.35544 0.36202 0.36343 Eigenvalues --- 0.36369 0.36585 0.36785 0.36998 0.37115 Eigenvalues --- 0.37218 0.37461 0.37531 0.37801 0.38349 Eigenvalues --- 0.38960 0.39261 0.39974 0.41309 0.41665 Eigenvalues --- 0.43056 0.43325 0.44456 0.46004 0.46172 Eigenvalues --- 0.46626 0.46977 0.47799 0.49187 0.50775 Eigenvalues --- 0.51364 0.51816 0.52367 0.52539 0.53377 Eigenvalues --- 0.57263 0.60732 1.20535 Angle between quadratic step and forces= 90.00 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00000046 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.37810 -0.00000 0.00000 -0.00000 -0.00000 3.37810 R2 3.19680 0.00000 0.00000 0.00000 0.00000 3.19680 R3 2.54996 0.00000 0.00000 0.00000 0.00000 2.54996 R4 2.59053 0.00000 0.00000 0.00000 0.00000 2.59053 R5 1.82721 -0.00000 0.00000 -0.00000 -0.00000 1.82721 R6 2.67809 -0.00000 0.00000 -0.00000 -0.00000 2.67809 R7 2.57158 0.00000 0.00000 -0.00000 -0.00000 2.57158 R8 2.49801 -0.00000 0.00000 -0.00000 -0.00000 2.49801 R9 2.57340 0.00000 0.00000 -0.00000 -0.00000 2.57340 R10 2.50369 -0.00000 0.00000 -0.00000 -0.00000 2.50369 R11 2.55248 0.00000 0.00000 -0.00000 -0.00000 2.55248 R12 2.72623 0.00000 0.00000 0.00000 0.00000 2.72623 R13 2.53897 -0.00000 0.00000 0.00000 0.00000 2.53897 R14 2.53945 0.00000 0.00000 0.00000 0.00000 2.53945 R15 2.20864 0.00000 0.00000 0.00000 0.00000 2.20864 R16 2.04340 -0.00000 0.00000 -0.00000 -0.00000 2.04340 R17 2.04135 -0.00000 0.00000 -0.00000 -0.00000 2.04135 R18 2.92985 0.00000 0.00000 0.00000 0.00000 2.92985 R19 2.05686 -0.00000 0.00000 -0.00000 -0.00000 2.05686 R20 2.06548 -0.00000 0.00000 -0.00000 -0.00000 2.06548 R21 2.95069 -0.00000 0.00000 -0.00000 -0.00000 2.95069 R22 2.79024 -0.00000 0.00000 -0.00000 -0.00000 2.79024 R23 2.63824 -0.00000 0.00000 -0.00000 -0.00000 2.63824 R24 2.63519 -0.00000 0.00000 -0.00000 -0.00000 2.63519 R25 2.62369 0.00000 0.00000 0.00000 0.00000 2.62369 R26 2.04693 -0.00000 0.00000 -0.00000 -0.00000 2.04693 R27 2.63943 0.00000 0.00000 0.00000 0.00000 2.63943 R28 2.60390 0.00000 0.00000 -0.00000 -0.00000 2.60390 R29 2.05750 0.00000 0.00000 0.00000 0.00000 2.05750 R30 2.58568 -0.00000 0.00000 -0.00000 -0.00000 2.58568 R31 2.60929 -0.00000 0.00000 -0.00000 -0.00000 2.60929 R32 2.05025 -0.00000 0.00000 -0.00000 -0.00000 2.05025 R33 2.64821 0.00000 0.00000 0.00000 0.00000 2.64821 R34 2.04386 0.00000 0.00000 0.00000 0.00000 2.04386 R35 2.76936 0.00000 0.00000 0.00000 0.00000 2.76936 R36 2.65086 0.00000 0.00000 0.00000 0.00000 2.65086 R37 2.65189 -0.00000 0.00000 -0.00000 -0.00000 2.65189 R38 2.61651 0.00000 0.00000 0.00000 0.00000 2.61651 R39 2.05075 0.00000 0.00000 0.00000 0.00000 2.05075 R40 2.65207 -0.00000 0.00000 -0.00000 -0.00000 2.65207 R41 2.04926 -0.00000 0.00000 -0.00000 -0.00000 2.04926 R42 2.65306 -0.00000 0.00000 -0.00000 -0.00000 2.65306 R43 2.69245 -0.00000 0.00000 -0.00000 -0.00000 2.69245 R44 2.61532 -0.00000 0.00000 0.00000 0.00000 2.61532 R45 2.04970 -0.00000 0.00000 -0.00000 -0.00000 2.04970 R46 2.04931 -0.00000 0.00000 -0.00000 -0.00000 2.04931 A1 1.54872 0.00000 0.00000 0.00000 0.00000 1.54872 A2 1.89366 0.00000 0.00000 0.00000 0.00000 1.89366 A3 1.78255 0.00000 0.00000 0.00000 0.00000 1.78255 A4 1.77473 -0.00000 0.00000 -0.00000 -0.00000 1.77473 A5 1.91564 0.00000 0.00000 0.00000 0.00000 1.91564 A6 2.10441 -0.00000 0.00000 -0.00000 -0.00000 2.10441 A7 2.25509 -0.00000 0.00000 -0.00000 -0.00000 2.25509 A8 1.95356 -0.00000 0.00000 -0.00000 -0.00000 1.95356 A9 2.02203 0.00000 0.00000 0.00000 0.00000 2.02203 A10 2.14680 -0.00000 0.00000 0.00000 0.00000 2.14680 A11 2.11431 -0.00000 0.00000 -0.00000 -0.00000 2.11431 A12 1.92968 -0.00000 0.00000 -0.00000 -0.00000 1.92968 A13 2.21829 0.00000 0.00000 0.00000 0.00000 2.21829 A14 2.13521 0.00000 0.00000 0.00000 0.00000 2.13521 A15 1.94509 0.00000 0.00000 0.00000 0.00000 1.94509 A16 1.88130 -0.00000 0.00000 -0.00000 -0.00000 1.88130 A17 1.91200 -0.00000 0.00000 -0.00000 -0.00000 1.91200 A18 1.92729 -0.00000 0.00000 0.00000 0.00000 1.92729 A19 1.88587 -0.00000 0.00000 -0.00000 -0.00000 1.88587 A20 1.91229 0.00000 0.00000 -0.00000 -0.00000 1.91229 A21 1.81944 0.00000 0.00000 0.00000 0.00000 1.81944 A22 1.94149 -0.00000 0.00000 -0.00000 -0.00000 1.94149 A23 1.95817 -0.00000 0.00000 -0.00000 -0.00000 1.95817 A24 1.89870 0.00000 0.00000 0.00000 0.00000 1.89870 A25 1.93457 -0.00000 0.00000 -0.00000 -0.00000 1.93457 A26 1.90940 -0.00000 0.00000 0.00000 0.00000 1.90940 A27 2.09020 -0.00000 0.00000 -0.00000 -0.00000 2.09020 A28 2.11908 0.00000 0.00000 0.00000 0.00000 2.11908 A29 2.06744 0.00000 0.00000 0.00000 0.00000 2.06744 A30 2.07935 -0.00000 0.00000 -0.00000 -0.00000 2.07935 A31 2.12436 -0.00000 0.00000 -0.00000 -0.00000 2.12436 A32 2.07795 0.00000 0.00000 0.00000 0.00000 2.07795 A33 2.06762 0.00000 0.00000 -0.00000 -0.00000 2.06762 A34 2.08713 0.00000 0.00000 0.00000 0.00000 2.08713 A35 2.12770 -0.00000 0.00000 0.00000 0.00000 2.12770 A36 2.05717 -0.00000 0.00000 -0.00000 -0.00000 2.05717 A37 2.07338 0.00000 0.00000 -0.00000 -0.00000 2.07338 A38 2.15183 0.00000 0.00000 0.00000 0.00000 2.15183 A39 2.11205 0.00000 0.00000 0.00000 0.00000 2.11205 A40 2.05881 -0.00000 0.00000 -0.00000 -0.00000 2.05881 A41 2.10204 0.00000 0.00000 0.00000 0.00000 2.10204 A42 2.12059 0.00000 0.00000 -0.00000 -0.00000 2.12059 A43 2.23347 -0.00000 0.00000 -0.00000 -0.00000 2.23347 A44 2.04310 0.00000 0.00000 0.00000 0.00000 2.04310 A45 2.00640 0.00000 0.00000 0.00000 0.00000 2.00640 A46 1.96671 0.00000 0.00000 0.00000 0.00000 1.96671 A47 2.18565 -0.00000 0.00000 0.00000 0.00000 2.18565 A48 2.12939 -0.00000 0.00000 -0.00000 -0.00000 2.12939 A49 1.95178 -0.00000 0.00000 -0.00000 -0.00000 1.95178 A50 2.09870 0.00000 0.00000 0.00000 0.00000 2.09870 A51 2.23266 0.00000 0.00000 0.00000 0.00000 2.23266 A52 2.00381 0.00000 0.00000 0.00000 0.00000 2.00381 A53 2.09739 0.00000 0.00000 -0.00000 -0.00000 2.09739 A54 2.18196 -0.00000 0.00000 -0.00000 -0.00000 2.18196 A55 2.12042 -0.00000 0.00000 -0.00000 -0.00000 2.12042 A56 2.08584 -0.00000 0.00000 -0.00000 -0.00000 2.08584 A57 2.07692 0.00000 0.00000 0.00000 0.00000 2.07692 A58 2.10757 -0.00000 0.00000 -0.00000 -0.00000 2.10757 A59 2.10296 0.00000 0.00000 -0.00000 -0.00000 2.10296 A60 2.07264 0.00000 0.00000 0.00000 0.00000 2.07264 A61 2.09081 -0.00000 0.00000 -0.00000 -0.00000 2.09081 A62 2.10124 -0.00000 0.00000 -0.00000 -0.00000 2.10124 A63 2.09113 0.00000 0.00000 0.00000 0.00000 2.09113 A64 2.09261 0.00000 0.00000 0.00000 0.00000 2.09261 A65 2.09413 -0.00000 0.00000 -0.00000 -0.00000 2.09413 A66 2.09644 -0.00000 0.00000 -0.00000 -0.00000 2.09644 A67 2.09096 0.00000 0.00000 -0.00000 -0.00000 2.09096 A68 2.09038 0.00000 0.00000 0.00000 0.00000 2.09038 A69 2.10185 -0.00000 0.00000 -0.00000 -0.00000 2.10185 A70 2.10750 -0.00000 0.00000 -0.00000 -0.00000 2.10750 A71 2.07545 0.00000 0.00000 -0.00000 -0.00000 2.07545 A72 2.10023 0.00000 0.00000 0.00000 0.00000 2.10023 A73 3.14113 -0.00000 0.00000 0.00000 0.00000 3.14113 A74 3.14173 0.00000 0.00000 0.00000 0.00000 3.14173 D1 -0.01439 -0.00000 0.00000 -0.00000 -0.00000 -0.01439 D2 3.07045 -0.00000 0.00000 -0.00000 -0.00000 3.07045 D3 0.00516 0.00000 0.00000 0.00000 0.00000 0.00516 D4 3.13710 0.00000 0.00000 0.00000 0.00000 3.13710 D5 -2.98086 -0.00000 0.00000 0.00000 0.00000 -2.98086 D6 -0.93750 0.00000 0.00000 0.00000 0.00000 -0.93750 D7 1.20786 0.00000 0.00000 0.00000 0.00000 1.20786 D8 0.00353 -0.00000 0.00000 -0.00000 -0.00000 0.00353 D9 3.13495 -0.00000 0.00000 -0.00000 -0.00000 3.13495 D10 -0.01220 0.00000 0.00000 0.00000 0.00000 -0.01220 D11 3.13326 -0.00000 0.00000 0.00000 0.00000 3.13326 D12 -0.01356 0.00000 0.00000 0.00000 0.00000 -0.01356 D13 -3.03123 0.00000 0.00000 0.00000 0.00000 -3.03123 D14 0.00622 -0.00000 0.00000 -0.00000 -0.00000 0.00622 D15 -3.12541 -0.00000 0.00000 -0.00000 -0.00000 -3.12541 D16 0.01714 -0.00000 0.00000 -0.00000 -0.00000 0.01714 D17 -3.12809 -0.00000 0.00000 -0.00000 -0.00000 -3.12809 D18 3.02095 -0.00000 0.00000 -0.00000 -0.00000 3.02095 D19 -0.12428 0.00000 0.00000 0.00000 0.00000 -0.12428 D20 1.72313 0.00000 0.00000 0.00000 0.00000 1.72313 D21 -0.39432 0.00000 0.00000 -0.00000 -0.00000 -0.39432 D22 -2.47397 0.00000 0.00000 0.00000 0.00000 -2.47397 D23 -1.26776 -0.00000 0.00000 -0.00000 -0.00000 -1.26776 D24 2.89797 -0.00000 0.00000 -0.00000 -0.00000 2.89797 D25 0.81832 0.00000 0.00000 -0.00000 -0.00000 0.81832 D26 0.01982 0.00000 0.00000 0.00000 0.00000 0.01982 D27 -3.06711 0.00000 0.00000 0.00000 0.00000 -3.06711 D28 -0.01619 0.00000 0.00000 0.00000 0.00000 -0.01619 D29 3.13169 -0.00000 0.00000 -0.00000 -0.00000 3.13169 D30 1.18803 0.00000 0.00000 0.00000 0.00000 1.18803 D31 -0.88475 0.00000 0.00000 0.00000 0.00000 -0.88475 D32 -2.98487 0.00000 0.00000 0.00000 0.00000 -2.98487 D33 -3.00471 0.00000 0.00000 0.00000 0.00000 -3.00471 D34 1.20570 0.00000 0.00000 0.00000 0.00000 1.20570 D35 -0.89442 0.00000 0.00000 0.00000 0.00000 -0.89442 D36 -0.91349 0.00000 0.00000 0.00000 0.00000 -0.91349 D37 -2.98627 0.00000 0.00000 0.00000 0.00000 -2.98627 D38 1.19680 0.00000 0.00000 0.00000 0.00000 1.19680 D39 -0.08647 -0.00000 0.00000 0.00000 0.00000 -0.08647 D40 -3.10420 -0.00000 0.00000 -0.00000 -0.00000 -3.10420 D41 1.90799 0.00000 0.00000 0.00000 0.00000 1.90799 D42 -1.10974 0.00000 0.00000 -0.00000 -0.00000 -1.10974 D43 -2.25960 0.00000 0.00000 0.00000 0.00000 -2.25960 D44 1.00586 -0.00000 0.00000 -0.00000 -0.00000 1.00586 D45 0.20935 0.00000 0.00000 0.00000 0.00000 0.20935 D46 -2.95604 0.00000 0.00000 -0.00000 -0.00000 -2.95604 D47 -1.81674 0.00000 0.00000 0.00000 0.00000 -1.81674 D48 1.30105 0.00000 0.00000 -0.00000 -0.00000 1.30105 D49 2.37271 -0.00000 0.00000 0.00000 0.00000 2.37271 D50 -0.79268 -0.00000 0.00000 -0.00000 -0.00000 -0.79268 D51 -3.03895 0.00000 0.00000 -0.00000 -0.00000 -3.03895 D52 0.04278 -0.00000 0.00000 -0.00000 -0.00000 0.04278 D53 -0.01757 0.00000 0.00000 0.00000 0.00000 -0.01757 D54 3.06415 0.00000 0.00000 0.00000 0.00000 3.06415 D55 -0.00968 0.00000 0.00000 0.00000 0.00000 -0.00968 D56 3.06876 -0.00000 0.00000 -0.00000 -0.00000 3.06876 D57 -3.02897 -0.00000 0.00000 -0.00000 -0.00000 -3.02897 D58 0.04946 -0.00000 0.00000 -0.00000 -0.00000 0.04946 D59 -3.13850 -0.00000 0.00000 -0.00000 -0.00000 -3.13850 D60 -0.03830 -0.00000 0.00000 0.00000 0.00000 -0.03830 D61 0.06135 -0.00000 0.00000 -0.00000 -0.00000 0.06135 D62 -3.12163 0.00000 0.00000 -0.00000 -0.00000 -3.12163 D63 -3.12128 0.00000 0.00000 0.00000 0.00000 -3.12128 D64 0.06181 0.00000 0.00000 0.00000 0.00000 0.06181 D65 0.06215 -0.00000 0.00000 -0.00000 -0.00000 0.06215 D66 -3.03794 -0.00000 0.00000 -0.00000 -0.00000 -3.03794 D67 -0.03000 0.00000 0.00000 0.00000 0.00000 -0.03000 D68 3.06808 0.00000 0.00000 0.00000 0.00000 3.06808 D69 3.05150 -0.00000 0.00000 -0.00000 -0.00000 3.05150 D70 -0.02539 0.00000 0.00000 0.00000 0.00000 -0.02539 D71 0.03531 -0.00000 0.00000 -0.00000 -0.00000 0.03531 D72 3.11515 -0.00000 0.00000 -0.00000 -0.00000 3.11515 D73 -3.08291 -0.00000 0.00000 -0.00000 -0.00000 -3.08291 D74 -0.00307 -0.00000 0.00000 -0.00000 -0.00000 -0.00307 D75 0.00498 -0.00000 0.00000 -0.00000 -0.00000 0.00498 D76 3.13993 -0.00000 0.00000 -0.00000 -0.00000 3.13993 D77 -3.12604 -0.00000 0.00000 0.00000 0.00000 -3.12604 D78 0.00891 0.00000 0.00000 0.00000 0.00000 0.00891 D79 -3.09051 0.00000 0.00000 0.00000 0.00000 -3.09051 D80 0.04843 0.00000 0.00000 0.00000 0.00000 0.04843 D81 0.05806 -0.00000 0.00000 0.00000 0.00000 0.05806 D82 -3.08619 -0.00000 0.00000 0.00000 0.00000 -3.08619 D83 3.14061 -0.00000 0.00000 0.00000 0.00000 3.14061 D84 0.00433 -0.00000 0.00000 0.00000 0.00000 0.00433 D85 0.00166 0.00000 0.00000 0.00000 0.00000 0.00166 D86 -3.13462 0.00000 0.00000 0.00000 0.00000 -3.13462 D87 -3.14068 -0.00000 0.00000 -0.00000 -0.00000 -3.14068 D88 0.00115 0.00000 0.00000 0.00000 0.00000 0.00115 D89 -0.00168 -0.00000 0.00000 -0.00000 -0.00000 -0.00168 D90 3.14015 0.00000 0.00000 0.00000 0.00000 3.14015 D91 -0.00067 0.00000 0.00000 0.00000 0.00000 -0.00067 D92 -3.14030 -0.00000 0.00000 -0.00000 -0.00000 -3.14030 D93 3.13570 0.00000 0.00000 0.00000 0.00000 3.13570 D94 -0.00393 -0.00000 0.00000 -0.00000 -0.00000 -0.00393 D95 -0.00032 -0.00000 0.00000 -0.00000 -0.00000 -0.00032 D96 -3.14058 -0.00000 0.00000 -0.00000 -0.00000 -3.14058 D97 3.13931 0.00000 0.00000 0.00000 0.00000 3.13931 D98 -0.00094 0.00000 0.00000 0.00000 0.00000 -0.00094 D99 0.00030 0.00000 0.00000 0.00000 0.00000 0.00030 D100 -3.14124 0.00000 0.00000 0.00000 0.00000 -3.14124 D101 3.14056 0.00000 0.00000 0.00000 0.00000 3.14056 D102 -0.00099 0.00000 0.00000 0.00000 0.00000 -0.00099 D103 0.00071 0.00000 0.00000 0.00000 0.00000 0.00071 D104 -3.14112 -0.00000 0.00000 -0.00000 -0.00000 -3.14112 D105 -3.14093 0.00000 0.00000 0.00000 0.00000 -3.14093 D106 0.00043 -0.00000 0.00000 -0.00000 -0.00000 0.00043 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000003 0.000006 YES RMS Displacement 0.000000 0.000004 YES Predicted change in Energy=-8.025431D-14 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,22) 1.7876 -DE/DX = 0.0 ! ! R2 R(1,23) 1.6917 -DE/DX = 0.0 ! ! R3 R(2,17) 1.3494 -DE/DX = 0.0 ! ! R4 R(3,20) 1.3709 -DE/DX = 0.0 ! ! R5 R(4,5) 0.9669 -DE/DX = 0.0 ! ! R6 R(4,14) 1.4172 -DE/DX = 0.0 ! ! R7 R(6,11) 1.3608 -DE/DX = 0.0 ! ! R8 R(6,12) 1.3219 -DE/DX = 0.0 ! ! R9 R(7,8) 1.3618 -DE/DX = 0.0 ! ! R10 R(7,11) 1.3249 -DE/DX = 0.0 ! ! R11 R(8,12) 1.3507 -DE/DX = 0.0 ! ! R12 R(8,13) 1.4427 -DE/DX = 0.0 ! ! R13 R(9,22) 1.3436 -DE/DX = 0.0 ! ! R14 R(9,24) 1.3438 -DE/DX = 0.0 ! ! R15 R(10,31) 1.1688 -DE/DX = 0.0 ! ! R16 R(11,32) 1.0813 -DE/DX = 0.0 ! ! R17 R(12,33) 1.0802 -DE/DX = 0.0 ! ! R18 R(13,14) 1.5504 -DE/DX = 0.0 ! ! R19 R(13,42) 1.0884 -DE/DX = 0.0 ! ! R20 R(13,43) 1.093 -DE/DX = 0.0 ! ! R21 R(14,15) 1.5614 -DE/DX = 0.0 ! ! R22 R(14,21) 1.4765 -DE/DX = 0.0 ! ! R23 R(15,16) 1.3961 -DE/DX = 0.0 ! ! R24 R(15,20) 1.3945 -DE/DX = 0.0 ! ! R25 R(16,17) 1.3884 -DE/DX = 0.0 ! ! R26 R(16,34) 1.0832 -DE/DX = 0.0 ! ! R27 R(17,18) 1.3967 -DE/DX = 0.0 ! ! R28 R(18,19) 1.3779 -DE/DX = 0.0 ! ! R29 R(18,35) 1.0888 -DE/DX = 0.0 ! ! R30 R(19,20) 1.3683 -DE/DX = 0.0 ! ! R31 R(21,22) 1.3808 -DE/DX = 0.0 ! ! R32 R(21,36) 1.0849 -DE/DX = 0.0 ! ! R33 R(23,24) 1.4014 -DE/DX = 0.0 ! ! R34 R(23,37) 1.0816 -DE/DX = 0.0 ! ! R35 R(24,25) 1.4655 -DE/DX = 0.0 ! ! R36 R(25,26) 1.4028 -DE/DX = 0.0 ! ! R37 R(25,30) 1.4033 -DE/DX = 0.0 ! ! R38 R(26,27) 1.3846 -DE/DX = 0.0 ! ! R39 R(26,38) 1.0852 -DE/DX = 0.0 ! ! R40 R(27,28) 1.4034 -DE/DX = 0.0 ! ! R41 R(27,39) 1.0844 -DE/DX = 0.0 ! ! R42 R(28,29) 1.4039 -DE/DX = 0.0 ! ! R43 R(28,31) 1.4248 -DE/DX = 0.0 ! ! R44 R(29,30) 1.384 -DE/DX = 0.0 ! ! R45 R(29,40) 1.0847 -DE/DX = 0.0 ! ! R46 R(30,41) 1.0844 -DE/DX = 0.0 ! ! A1 A(22,1,23) 88.7349 -DE/DX = 0.0 ! ! A2 A(5,4,14) 108.4986 -DE/DX = 0.0 ! ! A3 A(11,6,12) 102.1326 -DE/DX = 0.0 ! ! A4 A(8,7,11) 101.6845 -DE/DX = 0.0 ! ! A5 A(7,8,12) 109.7581 -DE/DX = 0.0 ! ! A6 A(7,8,13) 120.5738 -DE/DX = 0.0 ! ! A7 A(12,8,13) 129.2071 -DE/DX = 0.0 ! ! A8 A(22,9,24) 111.931 -DE/DX = 0.0 ! ! A9 A(6,11,7) 115.8539 -DE/DX = 0.0 ! ! A10 A(6,11,32) 123.0025 -DE/DX = 0.0 ! ! A11 A(7,11,32) 121.141 -DE/DX = 0.0 ! ! A12 A(6,12,8) 110.5626 -DE/DX = 0.0 ! ! A13 A(6,12,33) 127.0986 -DE/DX = 0.0 ! ! A14 A(8,12,33) 122.3384 -DE/DX = 0.0 ! ! A15 A(8,13,14) 111.4455 -DE/DX = 0.0 ! ! A16 A(8,13,42) 107.7907 -DE/DX = 0.0 ! ! A17 A(8,13,43) 109.5495 -DE/DX = 0.0 ! ! A18 A(14,13,42) 110.4257 -DE/DX = 0.0 ! ! A19 A(14,13,43) 108.0524 -DE/DX = 0.0 ! ! A20 A(42,13,43) 109.5663 -DE/DX = 0.0 ! ! A21 A(4,14,13) 104.2465 -DE/DX = 0.0 ! ! A22 A(4,14,15) 111.2392 -DE/DX = 0.0 ! ! A23 A(4,14,21) 112.1952 -DE/DX = 0.0 ! ! A24 A(13,14,15) 108.7873 -DE/DX = 0.0 ! ! A25 A(13,14,21) 110.8426 -DE/DX = 0.0 ! ! A26 A(15,14,21) 109.4006 -DE/DX = 0.0 ! ! A27 A(14,15,16) 119.7594 -DE/DX = 0.0 ! ! A28 A(14,15,20) 121.4145 -DE/DX = 0.0 ! ! A29 A(16,15,20) 118.4555 -DE/DX = 0.0 ! ! A30 A(15,16,17) 119.1381 -DE/DX = 0.0 ! ! A31 A(15,16,34) 121.717 -DE/DX = 0.0 ! ! A32 A(17,16,34) 119.0576 -DE/DX = 0.0 ! ! A33 A(2,17,16) 118.4658 -DE/DX = 0.0 ! ! A34 A(2,17,18) 119.5838 -DE/DX = 0.0 ! ! A35 A(16,17,18) 121.9083 -DE/DX = 0.0 ! ! A36 A(17,18,19) 117.8674 -DE/DX = 0.0 ! ! A37 A(17,18,35) 118.7959 -DE/DX = 0.0 ! ! A38 A(19,18,35) 123.291 -DE/DX = 0.0 ! ! A39 A(18,19,20) 121.0114 -DE/DX = 0.0 ! ! A40 A(3,20,15) 117.9609 -DE/DX = 0.0 ! ! A41 A(3,20,19) 120.4382 -DE/DX = 0.0 ! ! A42 A(15,20,19) 121.5011 -DE/DX = 0.0 ! ! A43 A(14,21,22) 127.9683 -DE/DX = 0.0 ! ! A44 A(14,21,36) 117.0608 -DE/DX = 0.0 ! ! A45 A(22,21,36) 114.9584 -DE/DX = 0.0 ! ! A46 A(1,22,9) 112.6844 -DE/DX = 0.0 ! ! A47 A(1,22,21) 125.2285 -DE/DX = 0.0 ! ! A48 A(9,22,21) 122.0051 -DE/DX = 0.0 ! ! A49 A(1,23,24) 111.8289 -DE/DX = 0.0 ! ! A50 A(1,23,37) 120.2467 -DE/DX = 0.0 ! ! A51 A(24,23,37) 127.9217 -DE/DX = 0.0 ! ! A52 A(9,24,23) 114.8101 -DE/DX = 0.0 ! ! A53 A(9,24,25) 120.1717 -DE/DX = 0.0 ! ! A54 A(23,24,25) 125.0171 -DE/DX = 0.0 ! ! A55 A(24,25,26) 121.4913 -DE/DX = 0.0 ! ! A56 A(24,25,30) 119.5098 -DE/DX = 0.0 ! ! A57 A(26,25,30) 118.9987 -DE/DX = 0.0 ! ! A58 A(25,26,27) 120.7551 -DE/DX = 0.0 ! ! A59 A(25,26,38) 120.4908 -DE/DX = 0.0 ! ! A60 A(27,26,38) 118.7535 -DE/DX = 0.0 ! ! A61 A(26,27,28) 119.7946 -DE/DX = 0.0 ! ! A62 A(26,27,39) 120.3924 -DE/DX = 0.0 ! ! A63 A(28,27,39) 119.8129 -DE/DX = 0.0 ! ! A64 A(27,28,29) 119.8977 -DE/DX = 0.0 ! ! A65 A(27,28,31) 119.9848 -DE/DX = 0.0 ! ! A66 A(29,28,31) 120.1174 -DE/DX = 0.0 ! ! A67 A(28,29,30) 119.8032 -DE/DX = 0.0 ! ! A68 A(28,29,40) 119.7697 -DE/DX = 0.0 ! ! A69 A(30,29,40) 120.4271 -DE/DX = 0.0 ! ! A70 A(25,30,29) 120.7507 -DE/DX = 0.0 ! ! A71 A(25,30,41) 118.9147 -DE/DX = 0.0 ! ! A72 A(29,30,41) 120.3345 -DE/DX = 0.0 ! ! A73 L(10,31,28,39,-1) 179.9735 -DE/DX = 0.0 ! ! A74 L(10,31,28,39,-2) 180.0076 -DE/DX = 0.0 ! ! D1 D(23,1,22,9) -0.8246 -DE/DX = 0.0 ! ! D2 D(23,1,22,21) 175.9238 -DE/DX = 0.0 ! ! D3 D(22,1,23,24) 0.2959 -DE/DX = 0.0 ! ! D4 D(22,1,23,37) 179.7426 -DE/DX = 0.0 ! ! D5 D(5,4,14,13) -170.7908 -DE/DX = 0.0 ! ! D6 D(5,4,14,15) -53.7149 -DE/DX = 0.0 ! ! D7 D(5,4,14,21) 69.2053 -DE/DX = 0.0 ! ! D8 D(12,6,11,7) 0.202 -DE/DX = 0.0 ! ! D9 D(12,6,11,32) 179.6193 -DE/DX = 0.0 ! ! D10 D(11,6,12,8) -0.6989 -DE/DX = 0.0 ! ! D11 D(11,6,12,33) 179.5223 -DE/DX = 0.0 ! ! D12 D(11,7,8,12) -0.7769 -DE/DX = 0.0 ! ! D13 D(11,7,8,13) -173.6764 -DE/DX = 0.0 ! ! D14 D(8,7,11,6) 0.3565 -DE/DX = 0.0 ! ! D15 D(8,7,11,32) -179.0726 -DE/DX = 0.0 ! ! D16 D(7,8,12,6) 0.9823 -DE/DX = 0.0 ! ! D17 D(7,8,12,33) -179.2265 -DE/DX = 0.0 ! ! D18 D(13,8,12,6) 173.0879 -DE/DX = 0.0 ! ! D19 D(13,8,12,33) -7.1208 -DE/DX = 0.0 ! ! D20 D(7,8,13,14) 98.7278 -DE/DX = 0.0 ! ! D21 D(7,8,13,42) -22.5931 -DE/DX = 0.0 ! ! D22 D(7,8,13,43) -141.7482 -DE/DX = 0.0 ! ! D23 D(12,8,13,14) -72.6375 -DE/DX = 0.0 ! ! D24 D(12,8,13,42) 166.0415 -DE/DX = 0.0 ! ! D25 D(12,8,13,43) 46.8864 -DE/DX = 0.0 ! ! D26 D(24,9,22,1) 1.1356 -DE/DX = 0.0 ! ! D27 D(24,9,22,21) -175.7324 -DE/DX = 0.0 ! ! D28 D(22,9,24,23) -0.9277 -DE/DX = 0.0 ! ! D29 D(22,9,24,25) 179.4329 -DE/DX = 0.0 ! ! D30 D(8,13,14,4) 68.0689 -DE/DX = 0.0 ! ! D31 D(8,13,14,15) -50.6925 -DE/DX = 0.0 ! ! D32 D(8,13,14,21) -171.0203 -DE/DX = 0.0 ! ! D33 D(42,13,14,4) -172.1572 -DE/DX = 0.0 ! ! D34 D(42,13,14,15) 69.0814 -DE/DX = 0.0 ! ! D35 D(42,13,14,21) -51.2464 -DE/DX = 0.0 ! ! D36 D(43,13,14,4) -52.3391 -DE/DX = 0.0 ! ! D37 D(43,13,14,15) -171.1005 -DE/DX = 0.0 ! ! D38 D(43,13,14,21) 68.5717 -DE/DX = 0.0 ! ! D39 D(4,14,15,16) -4.9545 -DE/DX = 0.0 ! ! D40 D(4,14,15,20) -177.8576 -DE/DX = 0.0 ! ! D41 D(13,14,15,16) 109.3195 -DE/DX = 0.0 ! ! D42 D(13,14,15,20) -63.5836 -DE/DX = 0.0 ! ! D43 D(21,14,15,16) -129.4655 -DE/DX = 0.0 ! ! D44 D(21,14,15,20) 57.6314 -DE/DX = 0.0 ! ! D45 D(4,14,21,22) 11.9948 -DE/DX = 0.0 ! ! D46 D(4,14,21,36) -169.3686 -DE/DX = 0.0 ! ! D47 D(13,14,21,22) -104.0917 -DE/DX = 0.0 ! ! D48 D(13,14,21,36) 74.5448 -DE/DX = 0.0 ! ! D49 D(15,14,21,22) 135.9462 -DE/DX = 0.0 ! ! D50 D(15,14,21,36) -45.4173 -DE/DX = 0.0 ! ! D51 D(14,15,16,17) -174.119 -DE/DX = 0.0 ! ! D52 D(14,15,16,34) 2.451 -DE/DX = 0.0 ! ! D53 D(20,15,16,17) -1.0069 -DE/DX = 0.0 ! ! D54 D(20,15,16,34) 175.5631 -DE/DX = 0.0 ! ! D55 D(14,15,20,3) -0.5544 -DE/DX = 0.0 ! ! D56 D(14,15,20,19) 175.8269 -DE/DX = 0.0 ! ! D57 D(16,15,20,3) -173.5472 -DE/DX = 0.0 ! ! D58 D(16,15,20,19) 2.8341 -DE/DX = 0.0 ! ! D59 D(15,16,17,2) -179.823 -DE/DX = 0.0 ! ! D60 D(15,16,17,18) -2.1942 -DE/DX = 0.0 ! ! D61 D(34,16,17,2) 3.5148 -DE/DX = 0.0 ! ! D62 D(34,16,17,18) -178.8564 -DE/DX = 0.0 ! ! D63 D(2,17,18,19) -178.836 -DE/DX = 0.0 ! ! D64 D(2,17,18,35) 3.5417 -DE/DX = 0.0 ! ! D65 D(16,17,18,19) 3.561 -DE/DX = 0.0 ! ! D66 D(16,17,18,35) -174.0613 -DE/DX = 0.0 ! ! D67 D(17,18,19,20) -1.7191 -DE/DX = 0.0 ! ! D68 D(35,18,19,20) 175.7881 -DE/DX = 0.0 ! ! D69 D(18,19,20,3) 174.838 -DE/DX = 0.0 ! ! D70 D(18,19,20,15) -1.4547 -DE/DX = 0.0 ! ! D71 D(14,21,22,1) 2.0232 -DE/DX = 0.0 ! ! D72 D(14,21,22,9) 178.485 -DE/DX = 0.0 ! ! D73 D(36,21,22,1) -176.6376 -DE/DX = 0.0 ! ! D74 D(36,21,22,9) -0.1758 -DE/DX = 0.0 ! ! D75 D(1,23,24,9) 0.2854 -DE/DX = 0.0 ! ! D76 D(1,23,24,25) 179.9048 -DE/DX = 0.0 ! ! D77 D(37,23,24,9) -179.1087 -DE/DX = 0.0 ! ! D78 D(37,23,24,25) 0.5107 -DE/DX = 0.0 ! ! D79 D(9,24,25,26) -177.073 -DE/DX = 0.0 ! ! D80 D(9,24,25,30) 2.7746 -DE/DX = 0.0 ! ! D81 D(23,24,25,26) 3.3266 -DE/DX = 0.0 ! ! D82 D(23,24,25,30) -176.8258 -DE/DX = 0.0 ! ! D83 D(24,25,26,27) 179.9435 -DE/DX = 0.0 ! ! D84 D(24,25,26,38) 0.2479 -DE/DX = 0.0 ! ! D85 D(30,25,26,27) 0.0951 -DE/DX = 0.0 ! ! D86 D(30,25,26,38) -179.6004 -DE/DX = 0.0 ! ! D87 D(24,25,30,29) -179.9476 -DE/DX = 0.0 ! ! D88 D(24,25,30,41) 0.0656 -DE/DX = 0.0 ! ! D89 D(26,25,30,29) -0.0962 -DE/DX = 0.0 ! ! D90 D(26,25,30,41) 179.9171 -DE/DX = 0.0 ! ! D91 D(25,26,27,28) -0.0386 -DE/DX = 0.0 ! ! D92 D(25,26,27,39) -179.9257 -DE/DX = 0.0 ! ! D93 D(38,26,27,28) 179.6622 -DE/DX = 0.0 ! ! D94 D(38,26,27,39) -0.2249 -DE/DX = 0.0 ! ! D95 D(26,27,28,29) -0.0182 -DE/DX = 0.0 ! ! D96 D(26,27,28,31) -179.9418 -DE/DX = 0.0 ! ! D97 D(39,27,28,29) 179.8695 -DE/DX = 0.0 ! ! D98 D(39,27,28,31) -0.0541 -DE/DX = 0.0 ! ! D99 D(27,28,29,30) 0.0172 -DE/DX = 0.0 ! ! D100 D(27,28,29,40) -179.98 -DE/DX = 0.0 ! ! D101 D(31,28,29,30) 179.9406 -DE/DX = 0.0 ! ! D102 D(31,28,29,40) -0.0566 -DE/DX = 0.0 ! ! D103 D(28,29,30,25) 0.0408 -DE/DX = 0.0 ! ! D104 D(28,29,30,41) -179.9727 -DE/DX = 0.0 ! ! D105 D(40,29,30,25) -179.9621 -DE/DX = 0.0 ! ! D106 D(40,29,30,41) 0.0244 -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 0.378802D+01 0.962818D+01 0.321161D+02 x -0.409908D-01 -0.104188D+00 -0.347535D+00 y -0.324609D+01 -0.825074D+01 -0.275215D+02 z 0.195200D+01 0.496148D+01 0.165497D+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 0.596225D+03 0.883514D+02 0.983042D+02 aniso 0.905654D+03 0.134204D+03 0.149322D+03 xx 0.202269D+03 0.299731D+02 0.333496D+02 yx -0.471359D+02 -0.698483D+01 -0.777167D+01 yy 0.467808D+03 0.693220D+02 0.771312D+02 zx -0.163922D+02 -0.242907D+01 -0.270271D+01 zy -0.220522D+03 -0.326780D+02 -0.363591D+02 zz 0.111860D+04 0.165759D+03 0.184432D+03 ---------------------------------------------------------------------- Dipole orientation: 16 4.22091310 17.78421777 -1.14420525 9 0.01019602 8.91490351 -10.88088170 9 5.33595399 17.68429433 -11.82642602 8 4.89582980 13.93493032 -4.74283392 1 3.10249007 13.76801512 -4.43497100 7 9.29618086 8.61679091 -8.49537547 7 9.01765623 12.21092277 -10.84089327 7 8.76114594 12.73039443 -8.33355274 7 3.44792146 21.74522609 -4.00536770 7 0.36124090 34.89850035 0.91477962 6 9.33998250 9.72821802 -10.81396462 6 8.90919143 10.56837336 -6.98487861 6 8.10867695 15.24185777 -7.49740328 6 5.24672401 15.46616425 -6.91178719 6 3.72139418 14.42531273 -9.21321598 6 2.42053307 12.14032900 -8.99657118 6 1.26640709 11.12094990 -11.12086310 6 1.29561154 12.35685548 -13.45287394 6 2.63710706 14.58117517 -13.63482524 6 3.84479646 15.58052645 -11.57848660 6 4.53272737 18.12408359 -6.45233627 6 4.02681125 19.27846012 -4.16763198 6 3.54865315 20.60006295 0.21174720 6 3.19931716 22.50454647 -1.59487855 6 2.59206010 25.14530498 -1.02303417 6 2.43317132 26.02015401 1.47424983 6 1.85948635 28.52207912 1.98155501 6 1.43231235 30.20820648 -0.02043316 6 1.58899799 29.35215577 -2.52669216 6 2.16382078 26.84721151 -3.01115859 6 0.84375200 32.78492433 0.49278480 1 9.63545692 8.68214425 -12.54425814 1 8.73088513 10.53536283 -4.95159910 1 2.37495181 11.09033260 -7.24005779 1 0.20615607 11.56462574 -15.00810715 1 4.42041370 19.35574362 -8.08755254 1 3.41768057 20.75840137 2.24525216 1 2.76777905 24.74645010 3.04628159 1 1.74173849 29.18700769 3.91636286 1 1.25871854 30.65882610 -4.07097031 1 2.28983664 26.16872451 -4.94077773 1 8.64224909 16.55802707 -8.98524911 1 9.15205131 15.68864202 -5.77173071 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.378802D+01 0.962818D+01 0.321161D+02 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.378802D+01 0.962818D+01 0.321161D+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 0.596225D+03 0.883514D+02 0.983042D+02 aniso 0.905654D+03 0.134204D+03 0.149322D+03 xx 0.202637D+03 0.300277D+02 0.334104D+02 yx -0.307517D+02 -0.455693D+01 -0.507027D+01 yy 0.751380D+03 0.111343D+03 0.123886D+03 zx 0.411843D+02 0.610289D+01 0.679038D+01 zy 0.390953D+03 0.579332D+02 0.644594D+02 zz 0.834657D+03 0.123683D+03 0.137616D+03 ---------------------------------------------------------------------- 1\1\GINC-JACOL-X399-AORUS-GAMING-7\Freq\RM06L\6-31G(d,p)\C21H13F2N5O1S 1\JACOL\25-Feb-2023\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RM06L/6-31G(d,p) Freq\\gaussian input\\0,1\S,2.1823989641,5.355488146 5,7.7767915975\F,0.0388329801,7.3654985016,1.0756122882\F,2.8339010718 ,10.1687065005,4.8249372789\O,2.5725941692,5.9353608397,5.0538072754\H ,1.6224505953,5.7560384714,5.0517976744\N,4.9396900087,6.1723641242,1. 6441032963\N,4.7941046535,8.217119445,2.632746767\N,4.6423356588,7.222 6185363,3.5505682942\N,1.7769378278,7.7357330924,8.7883607983\N,0.0728 937473,9.1018774876,16.0769902608\C,4.9725448571,7.5267557949,1.516100 1179\C,4.7199503413,6.0209056355,2.9387703369\C,4.2841695547,7.5305134 177,4.9137177747\C,2.765726503,7.3353964344,5.1587370904\C,1.975168472 3,8.1000964697,4.0504312434\C,1.2929946148,7.3828829112,3.0658840761\C ,0.6977701407,8.0719105388,2.0177443114\C,0.7225748368,9.4663848632,1. 9424450217\C,1.4262476201,10.151189412,2.9091760151\C,2.0502684225,9.4 873410053,3.930010321\C,2.3766867059,7.854255537,6.4852261981\C,2.0921 668726,7.1346791627,7.6288202203\C,1.8097984868,5.5107454436,9.4196008 961\C,1.6291300725,6.8505398889,9.7885817986\C,1.2959820331,7.31340583 83,11.1385486756\C,1.1947748765,6.4200712761,12.2153403755\C,0.8802102 197,6.8742311327,13.4849433765\C,0.6601807034,8.2433165995,13.70118704 54\C,0.7602126181,9.1458550716,12.6304598418\C,1.0752583386,8.68051140 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