Entering Gaussian System, Link 0=g16 Input=isavuconazole_2113413_M06L_n-octanol.com Output=isavuconazole_2113413_M06L_n-octanol.log Initial command: /opt/g16/l1.exe "/tmp/Gau-31111.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= 31113. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2016, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 16 program. It is based on the Gaussian(R) 09 system (copyright 2009, Gaussian, Inc.), the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 16, Revision A.03, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, G. A. Petersson, H. Nakatsuji, X. Li, M. Caricato, A. V. Marenich, J. Bloino, B. G. Janesko, R. Gomperts, B. Mennucci, H. P. Hratchian, J. V. Ortiz, A. F. Izmaylov, J. L. Sonnenberg, D. Williams-Young, F. Ding, F. Lipparini, F. Egidi, J. Goings, B. Peng, A. Petrone, T. Henderson, D. Ranasinghe, V. G. Zakrzewski, J. Gao, N. Rega, G. Zheng, W. Liang, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, K. Throssell, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. J. Bearpark, J. J. Heyd, E. N. Brothers, K. N. Kudin, V. N. Staroverov, T. A. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. P. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, J. M. Millam, M. Klene, C. Adamo, R. Cammi, J. W. Ochterski, R. L. Martin, K. Morokuma, O. Farkas, J. B. Foresman, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2016. ****************************************** Gaussian 16: ES64L-G16RevA.03 25-Dec-2016 24-Feb-2023 ****************************************** %mem=3000mb %nproc=4 Will use up to 4 processors via shared memory. ---------------------------------------------------------------------- # m06l/6-31g(d,p) nosymm opt=vtight freq int=ultrafine scrf(cpcm, solv ent=n-octanol) ---------------------------------------------------------------------- 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=25,74=-53,75=-5/1,2,3; 4//1; 5/5=2,38=5,53=25/2; 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=25,74=-53,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5,53=25/2; 7/30=1/1,2,3,16; 1/7=1,18=20,19=15,26=6/3(-5); 2/9=110,15=1/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; -------------- gaussian input -------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 S 2.23183 5.34813 7.7875 F 0.05483 7.35935 1.08171 F 2.84729 10.17564 4.82798 O 2.57321 5.93644 5.06329 H 1.61509 5.77901 5.08022 N 4.89417 6.19062 1.61023 N 4.76736 8.22552 2.62736 N 4.64022 7.2185 3.53642 N 1.79222 7.72393 8.79809 N 0.02002 9.12321 16.06382 C 4.92088 7.5466 1.50107 C 4.70376 6.02335 2.90378 C 4.29684 7.51762 4.9023 C 2.78103 7.33984 5.16616 C 1.9856 8.10364 4.05888 C 1.30612 7.38585 3.07284 C 0.71154 8.06528 2.0173 C 0.73094 9.46183 1.94351 C 1.43263 10.12295 2.9166 C 2.06765 9.492 3.94669 C 2.39383 7.85465 6.49352 C 2.11843 7.13214 7.6403 C 1.84666 5.50205 9.43692 C 1.64967 6.8356 9.80029 C 1.30287 7.30421 11.14505 C 1.17254 6.41859 12.22455 C 0.84337 6.88067 13.48753 C 0.63622 8.25228 13.69956 C 0.76575 9.14604 12.62525 C 1.09507 8.67393 11.36623 C 0.29761 8.73191 14.99843 H 5.0679 8.05679 0.55692 H 4.60882 5.08179 3.43021 H 1.29282 6.30061 3.06747 H 0.15841 9.96389 1.16359 H 2.32434 8.93288 6.60835 H 1.77245 4.62282 10.06624 H 1.33238 5.35161 12.08168 H 0.74454 6.18846 14.31992 H 0.60559 10.20863 12.79067 H 1.19802 9.35794 10.528 H 4.59726 8.54765 5.09945 H 4.83723 6.84158 5.57515 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,22) 1.7937 estimate D2E/DX2 ! ! R2 R(1,23) 1.7008 estimate D2E/DX2 ! ! R3 R(2,17) 1.3435 estimate D2E/DX2 ! ! R4 R(3,20) 1.3608 estimate D2E/DX2 ! ! R5 R(4,5) 0.9711 estimate D2E/DX2 ! ! R6 R(4,14) 1.4224 estimate D2E/DX2 ! ! R7 R(6,11) 1.3606 estimate D2E/DX2 ! ! R8 R(6,12) 1.3181 estimate D2E/DX2 ! ! R9 R(7,8) 1.3626 estimate D2E/DX2 ! ! R10 R(7,11) 1.324 estimate D2E/DX2 ! ! R11 R(8,12) 1.3538 estimate D2E/DX2 ! ! R12 R(8,13) 1.4398 estimate D2E/DX2 ! ! R13 R(9,22) 1.3406 estimate D2E/DX2 ! ! R14 R(9,24) 1.3468 estimate D2E/DX2 ! ! R15 R(10,31) 1.1684 estimate D2E/DX2 ! ! R16 R(11,32) 1.0832 estimate D2E/DX2 ! ! R17 R(12,33) 1.0829 estimate D2E/DX2 ! ! R18 R(13,14) 1.5488 estimate D2E/DX2 ! ! R19 R(13,42) 1.0909 estimate D2E/DX2 ! ! R20 R(13,43) 1.0963 estimate D2E/DX2 ! ! R21 R(14,15) 1.5627 estimate D2E/DX2 ! ! R22 R(14,21) 1.4754 estimate D2E/DX2 ! ! R23 R(15,16) 1.3961 estimate D2E/DX2 ! ! R24 R(15,20) 1.3953 estimate D2E/DX2 ! ! R25 R(16,17) 1.389 estimate D2E/DX2 ! ! R26 R(16,34) 1.0853 estimate D2E/DX2 ! ! R27 R(17,18) 1.3986 estimate D2E/DX2 ! ! R28 R(18,19) 1.3698 estimate D2E/DX2 ! ! R29 R(18,35) 1.09 estimate D2E/DX2 ! ! R30 R(19,20) 1.3647 estimate D2E/DX2 ! ! R31 R(21,22) 1.3831 estimate D2E/DX2 ! ! R32 R(21,36) 1.0866 estimate D2E/DX2 ! ! R33 R(23,24) 1.3961 estimate D2E/DX2 ! ! R34 R(23,37) 1.0838 estimate D2E/DX2 ! ! R35 R(24,25) 1.4657 estimate D2E/DX2 ! ! R36 R(25,26) 1.4024 estimate D2E/DX2 ! ! R37 R(25,30) 1.4029 estimate D2E/DX2 ! ! R38 R(26,27) 1.3846 estimate D2E/DX2 ! ! R39 R(26,38) 1.0883 estimate D2E/DX2 ! ! R40 R(27,28) 1.4033 estimate D2E/DX2 ! ! R41 R(27,39) 1.0871 estimate D2E/DX2 ! ! R42 R(28,29) 1.4035 estimate D2E/DX2 ! ! R43 R(28,31) 1.4254 estimate D2E/DX2 ! ! R44 R(29,30) 1.3844 estimate D2E/DX2 ! ! R45 R(29,40) 1.0873 estimate D2E/DX2 ! ! R46 R(30,41) 1.0868 estimate D2E/DX2 ! ! A1 A(22,1,23) 88.5823 estimate D2E/DX2 ! ! A2 A(5,4,14) 107.6273 estimate D2E/DX2 ! ! A3 A(11,6,12) 102.0067 estimate D2E/DX2 ! ! A4 A(8,7,11) 101.5007 estimate D2E/DX2 ! ! A5 A(7,8,12) 109.652 estimate D2E/DX2 ! ! A6 A(7,8,13) 120.1074 estimate D2E/DX2 ! ! A7 A(12,8,13) 129.6382 estimate D2E/DX2 ! ! A8 A(22,9,24) 112.1646 estimate D2E/DX2 ! ! A9 A(6,11,7) 116.1356 estimate D2E/DX2 ! ! A10 A(6,11,32) 122.8187 estimate D2E/DX2 ! ! A11 A(7,11,32) 121.043 estimate D2E/DX2 ! ! A12 A(6,12,8) 110.6927 estimate D2E/DX2 ! ! A13 A(6,12,33) 126.874 estimate D2E/DX2 ! ! A14 A(8,12,33) 122.433 estimate D2E/DX2 ! ! A15 A(8,13,14) 111.7882 estimate D2E/DX2 ! ! A16 A(8,13,42) 107.5734 estimate D2E/DX2 ! ! A17 A(8,13,43) 109.6691 estimate D2E/DX2 ! ! A18 A(14,13,42) 110.3102 estimate D2E/DX2 ! ! A19 A(14,13,43) 107.8831 estimate D2E/DX2 ! ! A20 A(42,13,43) 109.6085 estimate D2E/DX2 ! ! A21 A(4,14,13) 104.1175 estimate D2E/DX2 ! ! A22 A(4,14,15) 110.8922 estimate D2E/DX2 ! ! A23 A(4,14,21) 111.7759 estimate D2E/DX2 ! ! A24 A(13,14,15) 108.7435 estimate D2E/DX2 ! ! A25 A(13,14,21) 111.7192 estimate D2E/DX2 ! ! A26 A(15,14,21) 109.4709 estimate D2E/DX2 ! ! A27 A(14,15,16) 119.7924 estimate D2E/DX2 ! ! A28 A(14,15,20) 120.8886 estimate D2E/DX2 ! ! A29 A(16,15,20) 118.9075 estimate D2E/DX2 ! ! A30 A(15,16,17) 119.5744 estimate D2E/DX2 ! ! A31 A(15,16,34) 121.5699 estimate D2E/DX2 ! ! A32 A(17,16,34) 118.6926 estimate D2E/DX2 ! ! A33 A(2,17,16) 118.7788 estimate D2E/DX2 ! ! A34 A(2,17,18) 119.6502 estimate D2E/DX2 ! ! A35 A(16,17,18) 121.5056 estimate D2E/DX2 ! ! A36 A(17,18,19) 116.8435 estimate D2E/DX2 ! ! A37 A(17,18,35) 119.3653 estimate D2E/DX2 ! ! A38 A(19,18,35) 123.7139 estimate D2E/DX2 ! ! A39 A(18,19,20) 123.4643 estimate D2E/DX2 ! ! A40 A(3,20,15) 118.7816 estimate D2E/DX2 ! ! A41 A(3,20,19) 121.5438 estimate D2E/DX2 ! ! A42 A(15,20,19) 119.5622 estimate D2E/DX2 ! ! A43 A(14,21,22) 128.0191 estimate D2E/DX2 ! ! A44 A(14,21,36) 117.2658 estimate D2E/DX2 ! ! A45 A(22,21,36) 114.7092 estimate D2E/DX2 ! ! A46 A(1,22,9) 112.5556 estimate D2E/DX2 ! ! A47 A(1,22,21) 125.1013 estimate D2E/DX2 ! ! A48 A(9,22,21) 122.2725 estimate D2E/DX2 ! ! A49 A(1,23,24) 111.7649 estimate D2E/DX2 ! ! A50 A(1,23,37) 120.3461 estimate D2E/DX2 ! ! A51 A(24,23,37) 127.8869 estimate D2E/DX2 ! ! A52 A(9,24,23) 114.9238 estimate D2E/DX2 ! ! A53 A(9,24,25) 119.7956 estimate D2E/DX2 ! ! A54 A(23,24,25) 125.279 estimate D2E/DX2 ! ! A55 A(24,25,26) 121.7589 estimate D2E/DX2 ! ! A56 A(24,25,30) 119.4616 estimate D2E/DX2 ! ! A57 A(26,25,30) 118.7795 estimate D2E/DX2 ! ! A58 A(25,26,27) 120.8979 estimate D2E/DX2 ! ! A59 A(25,26,38) 120.2941 estimate D2E/DX2 ! ! A60 A(27,26,38) 118.8078 estimate D2E/DX2 ! ! A61 A(26,27,28) 119.9429 estimate D2E/DX2 ! ! A62 A(26,27,39) 120.5018 estimate D2E/DX2 ! ! A63 A(28,27,39) 119.5553 estimate D2E/DX2 ! ! A64 A(27,28,29) 119.5492 estimate D2E/DX2 ! ! A65 A(27,28,31) 120.1091 estimate D2E/DX2 ! ! A66 A(29,28,31) 120.3417 estimate D2E/DX2 ! ! A67 A(28,29,30) 120.0618 estimate D2E/DX2 ! ! A68 A(28,29,40) 119.4931 estimate D2E/DX2 ! ! A69 A(30,29,40) 120.445 estimate D2E/DX2 ! ! A70 A(25,30,29) 120.7687 estimate D2E/DX2 ! ! A71 A(25,30,41) 118.611 estimate D2E/DX2 ! ! A72 A(29,30,41) 120.6203 estimate D2E/DX2 ! ! A73 L(10,31,28,39,-1) 179.9026 estimate D2E/DX2 ! ! A74 L(10,31,28,39,-2) 179.9947 estimate D2E/DX2 ! ! D1 D(23,1,22,9) -0.724 estimate D2E/DX2 ! ! D2 D(23,1,22,21) 176.2663 estimate D2E/DX2 ! ! D3 D(22,1,23,24) 0.2282 estimate D2E/DX2 ! ! D4 D(22,1,23,37) 179.741 estimate D2E/DX2 ! ! D5 D(5,4,14,13) -171.1635 estimate D2E/DX2 ! ! D6 D(5,4,14,15) -54.3776 estimate D2E/DX2 ! ! D7 D(5,4,14,21) 68.0808 estimate D2E/DX2 ! ! D8 D(12,6,11,7) 0.2734 estimate D2E/DX2 ! ! D9 D(12,6,11,32) 179.6905 estimate D2E/DX2 ! ! D10 D(11,6,12,8) -0.871 estimate D2E/DX2 ! ! D11 D(11,6,12,33) 179.3108 estimate D2E/DX2 ! ! D12 D(11,7,8,12) -0.9349 estimate D2E/DX2 ! ! D13 D(11,7,8,13) -172.8674 estimate D2E/DX2 ! ! D14 D(8,7,11,6) 0.4123 estimate D2E/DX2 ! ! D15 D(8,7,11,32) -179.0159 estimate D2E/DX2 ! ! D16 D(7,8,12,6) 1.2052 estimate D2E/DX2 ! ! D17 D(7,8,12,33) -178.9671 estimate D2E/DX2 ! ! D18 D(13,8,12,6) 172.1346 estimate D2E/DX2 ! ! D19 D(13,8,12,33) -8.0377 estimate D2E/DX2 ! ! D20 D(7,8,13,14) 97.4112 estimate D2E/DX2 ! ! D21 D(7,8,13,42) -23.8341 estimate D2E/DX2 ! ! D22 D(7,8,13,43) -142.9802 estimate D2E/DX2 ! ! D23 D(12,8,13,14) -72.7066 estimate D2E/DX2 ! ! D24 D(12,8,13,42) 166.0481 estimate D2E/DX2 ! ! D25 D(12,8,13,43) 46.902 estimate D2E/DX2 ! ! D26 D(24,9,22,1) 1.0316 estimate D2E/DX2 ! ! D27 D(24,9,22,21) -176.0563 estimate D2E/DX2 ! ! D28 D(22,9,24,23) -0.8771 estimate D2E/DX2 ! ! D29 D(22,9,24,25) 179.5516 estimate D2E/DX2 ! ! D30 D(8,13,14,4) 68.5527 estimate D2E/DX2 ! ! D31 D(8,13,14,15) -49.719 estimate D2E/DX2 ! ! D32 D(8,13,14,21) -170.6537 estimate D2E/DX2 ! ! D33 D(42,13,14,4) -171.8001 estimate D2E/DX2 ! ! D34 D(42,13,14,15) 69.9282 estimate D2E/DX2 ! ! D35 D(42,13,14,21) -51.0065 estimate D2E/DX2 ! ! D36 D(43,13,14,4) -52.1021 estimate D2E/DX2 ! ! D37 D(43,13,14,15) -170.3738 estimate D2E/DX2 ! ! D38 D(43,13,14,21) 68.6915 estimate D2E/DX2 ! ! D39 D(4,14,15,16) -5.8035 estimate D2E/DX2 ! ! D40 D(4,14,15,20) -178.361 estimate D2E/DX2 ! ! D41 D(13,14,15,16) 108.1015 estimate D2E/DX2 ! ! D42 D(13,14,15,20) -64.456 estimate D2E/DX2 ! ! D43 D(21,14,15,16) -129.5915 estimate D2E/DX2 ! ! D44 D(21,14,15,20) 57.851 estimate D2E/DX2 ! ! D45 D(4,14,21,22) 12.9393 estimate D2E/DX2 ! ! D46 D(4,14,21,36) -167.9968 estimate D2E/DX2 ! ! D47 D(13,14,21,22) -103.283 estimate D2E/DX2 ! ! D48 D(13,14,21,36) 75.7809 estimate D2E/DX2 ! ! D49 D(15,14,21,22) 136.2064 estimate D2E/DX2 ! ! D50 D(15,14,21,36) -44.7297 estimate D2E/DX2 ! ! D51 D(14,15,16,17) -173.6797 estimate D2E/DX2 ! ! D52 D(14,15,16,34) 1.618 estimate D2E/DX2 ! ! D53 D(20,15,16,17) -0.9749 estimate D2E/DX2 ! ! D54 D(20,15,16,34) 174.3228 estimate D2E/DX2 ! ! D55 D(14,15,20,3) -0.5101 estimate D2E/DX2 ! ! D56 D(14,15,20,19) 175.6959 estimate D2E/DX2 ! ! D57 D(16,15,20,3) -173.1323 estimate D2E/DX2 ! ! D58 D(16,15,20,19) 3.0737 estimate D2E/DX2 ! ! D59 D(15,16,17,2) -179.6 estimate D2E/DX2 ! ! D60 D(15,16,17,18) -2.5528 estimate D2E/DX2 ! ! D61 D(34,16,17,2) 4.9669 estimate D2E/DX2 ! ! D62 D(34,16,17,18) -177.9859 estimate D2E/DX2 ! ! D63 D(2,17,18,19) -179.1318 estimate D2E/DX2 ! ! D64 D(2,17,18,35) 3.9453 estimate D2E/DX2 ! ! D65 D(16,17,18,19) 3.8463 estimate D2E/DX2 ! ! D66 D(16,17,18,35) -173.0766 estimate D2E/DX2 ! ! D67 D(17,18,19,20) -1.6988 estimate D2E/DX2 ! ! D68 D(35,18,19,20) 175.0771 estimate D2E/DX2 ! ! D69 D(18,19,20,3) 174.3595 estimate D2E/DX2 ! ! D70 D(18,19,20,15) -1.7385 estimate D2E/DX2 ! ! D71 D(14,21,22,1) 2.374 estimate D2E/DX2 ! ! D72 D(14,21,22,9) 179.0865 estimate D2E/DX2 ! ! D73 D(36,21,22,1) -176.71 estimate D2E/DX2 ! ! D74 D(36,21,22,9) 0.0024 estimate D2E/DX2 ! ! D75 D(1,23,24,9) 0.3086 estimate D2E/DX2 ! ! D76 D(1,23,24,25) 179.8528 estimate D2E/DX2 ! ! D77 D(37,23,24,9) -179.1588 estimate D2E/DX2 ! ! D78 D(37,23,24,25) 0.3854 estimate D2E/DX2 ! ! D79 D(9,24,25,26) -178.6047 estimate D2E/DX2 ! ! D80 D(9,24,25,30) 1.3534 estimate D2E/DX2 ! ! D81 D(23,24,25,26) 1.8717 estimate D2E/DX2 ! ! D82 D(23,24,25,30) -178.1702 estimate D2E/DX2 ! ! D83 D(24,25,26,27) -179.9586 estimate D2E/DX2 ! ! D84 D(24,25,26,38) 0.2153 estimate D2E/DX2 ! ! D85 D(30,25,26,27) 0.083 estimate D2E/DX2 ! ! D86 D(30,25,26,38) -179.743 estimate D2E/DX2 ! ! D87 D(24,25,30,29) 179.9651 estimate D2E/DX2 ! ! D88 D(24,25,30,41) -0.0361 estimate D2E/DX2 ! ! D89 D(26,25,30,29) -0.0755 estimate D2E/DX2 ! ! D90 D(26,25,30,41) 179.9232 estimate D2E/DX2 ! ! D91 D(25,26,27,28) -0.0327 estimate D2E/DX2 ! ! D92 D(25,26,27,39) -179.9669 estimate D2E/DX2 ! ! D93 D(38,26,27,28) 179.7959 estimate D2E/DX2 ! ! D94 D(38,26,27,39) -0.1383 estimate D2E/DX2 ! ! D95 D(26,27,28,29) -0.0262 estimate D2E/DX2 ! ! D96 D(26,27,28,31) -179.9809 estimate D2E/DX2 ! ! D97 D(39,27,28,29) 179.9087 estimate D2E/DX2 ! ! D98 D(39,27,28,31) -0.0461 estimate D2E/DX2 ! ! D99 D(27,28,29,30) 0.0335 estimate D2E/DX2 ! ! D100 D(27,28,29,40) -179.9662 estimate D2E/DX2 ! ! D101 D(31,28,29,30) 179.9881 estimate D2E/DX2 ! ! D102 D(31,28,29,40) -0.0116 estimate D2E/DX2 ! ! D103 D(28,29,30,25) 0.018 estimate D2E/DX2 ! ! D104 D(28,29,30,41) -179.9807 estimate D2E/DX2 ! ! D105 D(40,29,30,25) -179.9823 estimate D2E/DX2 ! ! D106 D(40,29,30,41) 0.0189 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=5.00D-06 GrdErr=5.00D-06 EigMax=2.50D+02 EigMin=1.00D-04 Number of steps in this run= 236 maximum allowed number of steps= 258. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.231830 5.348130 7.787497 2 9 0 0.054833 7.359351 1.081706 3 9 0 2.847294 10.175636 4.827985 4 8 0 2.573212 5.936435 5.063291 5 1 0 1.615094 5.779012 5.080216 6 7 0 4.894172 6.190616 1.610231 7 7 0 4.767356 8.225517 2.627358 8 7 0 4.640218 7.218500 3.536415 9 7 0 1.792219 7.723926 8.798087 10 7 0 0.020015 9.123208 16.063820 11 6 0 4.920876 7.546600 1.501071 12 6 0 4.703764 6.023352 2.903776 13 6 0 4.296840 7.517619 4.902296 14 6 0 2.781033 7.339841 5.166162 15 6 0 1.985599 8.103643 4.058884 16 6 0 1.306122 7.385846 3.072836 17 6 0 0.711537 8.065279 2.017305 18 6 0 0.730938 9.461826 1.943514 19 6 0 1.432626 10.122955 2.916595 20 6 0 2.067645 9.492004 3.946685 21 6 0 2.393833 7.854645 6.493515 22 6 0 2.118435 7.132141 7.640301 23 6 0 1.846657 5.502047 9.436923 24 6 0 1.649668 6.835602 9.800287 25 6 0 1.302872 7.304206 11.145048 26 6 0 1.172542 6.418588 12.224551 27 6 0 0.843374 6.880674 13.487530 28 6 0 0.636223 8.252276 13.699557 29 6 0 0.765748 9.146038 12.625248 30 6 0 1.095072 8.673925 11.366229 31 6 0 0.297605 8.731911 14.998429 32 1 0 5.067900 8.056791 0.556916 33 1 0 4.608819 5.081793 3.430210 34 1 0 1.292820 6.300607 3.067473 35 1 0 0.158407 9.963887 1.163586 36 1 0 2.324344 8.932884 6.608352 37 1 0 1.772448 4.622816 10.066241 38 1 0 1.332382 5.351612 12.081681 39 1 0 0.744535 6.188463 14.319922 40 1 0 0.605587 10.208629 12.790672 41 1 0 1.198017 9.357940 10.527998 42 1 0 4.597264 8.547648 5.099452 43 1 0 4.837225 6.841578 5.575150 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.331573 0.000000 3 F 5.695816 5.455631 0.000000 4 O 2.807836 4.921376 4.254564 0.000000 5 H 2.809874 4.573835 4.572990 0.971112 0.000000 6 N 6.779120 5.006444 5.515799 4.168343 4.791927 7 N 6.429252 5.034596 3.511746 3.998491 4.683872 8 N 5.231665 5.202998 3.691529 2.871856 3.688743 9 N 2.618961 7.917952 4.783908 4.213523 4.199599 10 N 9.361670 15.085627 11.633791 11.733967 11.591699 11 C 7.182158 4.887669 4.720162 4.559997 5.182937 12 C 5.515171 5.168887 4.938676 3.034849 3.786354 13 C 4.158766 5.711093 3.028491 2.344559 3.200964 14 C 3.337654 4.910736 2.856657 1.422435 1.950125 15 C 4.642848 3.625661 2.372170 2.459860 2.565990 16 C 5.218932 2.351813 3.638501 2.769155 2.589779 17 C 6.556623 1.343481 4.112783 4.156422 3.927449 18 C 7.302555 2.370703 3.648104 5.055231 4.917698 19 C 6.867559 3.592024 2.378544 4.841094 4.856376 20 C 5.652476 4.099723 1.360843 3.760914 3.908453 21 C 2.825465 5.916411 2.892510 2.399426 2.629087 22 C 1.793661 6.879335 4.207519 2.877067 2.939106 23 C 1.700781 8.744705 6.639730 4.454799 4.371639 24 C 2.569593 8.878709 6.108512 4.909233 4.837008 25 C 3.995290 10.140586 7.108842 6.361787 6.261460 26 C 4.685661 11.238207 8.463415 7.312865 7.186545 27 C 6.063570 12.440072 9.479461 8.651689 8.514232 28 C 6.777350 12.662760 9.343069 9.148778 9.020436 29 C 6.322763 11.702607 8.135737 8.411401 8.305767 30 C 5.016020 10.420250 6.933545 7.028924 6.940094 31 C 8.196874 13.986352 10.584101 10.568824 10.431986 32 H 8.225657 5.088484 5.259527 5.570170 6.129469 33 H 4.970610 5.607275 5.568122 2.746099 3.488699 34 H 4.905872 2.568428 4.531185 2.399024 2.104057 35 H 8.335496 2.607880 4.550030 6.104044 5.913976 36 H 3.774838 6.178228 2.233297 3.380511 3.575632 37 H 2.435115 9.547811 7.708984 5.234150 5.120742 38 H 4.387372 11.254448 8.842074 7.151187 7.020193 39 H 6.752095 13.307781 10.507902 9.438898 9.289655 40 H 7.162463 12.063233 8.272286 9.046303 8.949399 41 H 4.965651 9.722842 5.989899 6.592487 6.531539 42 H 4.801852 6.179645 2.405501 3.304017 4.069282 43 H 3.730007 6.582583 3.953988 2.491393 3.428722 6 7 8 9 10 6 N 0.000000 7 N 2.278476 0.000000 8 N 2.198004 1.362583 0.000000 9 N 7.977370 6.868838 6.004311 0.000000 10 N 15.532667 14.278712 13.487404 7.608520 0.000000 11 C 1.360633 1.324016 2.080635 7.941434 15.445964 12 C 1.318139 2.220356 1.353754 6.790578 14.308507 13 C 3.599366 2.428548 1.439796 4.636041 12.060214 14 C 4.293101 3.342967 2.475352 3.783669 11.382555 15 C 4.256216 3.130861 2.846657 4.758322 12.207437 16 C 4.054860 3.589379 3.370327 5.755787 13.169592 17 C 4.601576 4.104572 4.296425 6.874838 14.103262 18 C 5.305131 4.276537 4.780410 7.150649 14.142246 19 C 5.399276 3.847643 4.371348 6.362122 13.260637 20 C 4.934312 3.260836 3.457640 5.170886 12.294461 21 C 5.732988 4.551739 3.767674 2.385389 9.941579 22 C 6.704695 5.774240 4.817544 1.340558 8.906368 23 C 8.427252 7.894172 6.750273 2.312536 7.769504 24 C 8.832883 7.943724 6.951697 1.346791 6.864456 25 C 10.249403 9.241348 8.308822 2.433896 5.398964 26 C 11.250168 10.406430 9.388735 3.718678 4.835626 27 C 12.568030 11.625385 10.656211 4.858215 3.513424 28 C 12.982002 11.817807 10.972243 5.063585 2.593834 29 C 12.128850 10.808239 10.066469 4.209894 3.518582 30 C 10.760087 9.489711 8.717357 2.825573 4.839934 31 C 14.381601 13.163529 12.350161 6.457100 1.168430 32 H 2.149945 2.098934 3.124589 8.874558 16.342658 33 H 2.150172 3.248493 2.139575 6.612731 14.035607 34 H 3.886565 3.996421 3.502500 5.925806 13.360095 35 H 6.071617 5.138771 5.766637 8.122338 14.924573 36 H 6.253420 4.724086 4.211791 2.557279 9.734065 37 H 9.149167 8.791240 7.589487 3.350446 7.700357 38 H 11.092409 10.461482 9.351397 4.076924 5.639563 39 H 13.369957 12.531909 11.511792 5.826315 3.489819 40 H 12.630861 11.160018 10.529026 4.850008 3.497789 41 H 10.159728 8.743150 8.081348 2.452686 5.664637 42 H 4.221187 2.498789 2.052210 4.714520 11.895371 43 H 4.018405 3.257245 2.082624 4.520832 11.765354 11 12 13 14 15 11 C 0.000000 12 C 2.082067 0.000000 13 C 3.458120 2.528340 0.000000 14 C 4.249067 3.247834 1.548839 0.000000 15 C 3.933008 3.612521 2.529151 1.562745 0.000000 16 C 3.944963 3.664552 3.508373 2.561151 1.396142 17 C 4.272477 4.570905 4.634383 3.837235 2.406813 18 C 4.628113 5.341213 5.024937 4.369344 2.809560 19 C 4.561710 5.244736 4.351380 3.824196 2.385000 20 C 4.231613 4.479769 3.127411 2.574462 1.395302 21 C 5.604046 4.644959 2.503398 1.475403 2.481146 22 C 6.761331 5.508903 3.520044 2.569735 3.713221 23 C 8.752643 7.149603 5.534326 4.742356 5.975861 24 C 8.948928 7.586113 5.609187 4.796807 5.889354 25 C 10.303155 9.006954 6.926857 6.159002 7.163724 26 C 11.415579 9.975098 8.036450 7.297726 8.377266 27 C 12.678513 11.298383 9.275687 8.556315 9.575996 28 C 12.948332 11.749974 9.556759 8.845992 9.735784 29 C 11.982095 10.943772 8.646638 7.934840 8.715344 30 C 10.640911 9.573991 7.305532 6.562246 7.383465 31 C 14.316364 13.154131 10.927044 10.236149 11.086825 32 H 1.083208 3.126535 4.446073 5.195087 4.665464 33 H 3.145510 1.082904 2.863148 3.384245 4.050690 34 H 4.143538 3.426107 3.724491 2.774758 2.171124 35 H 5.351475 6.262296 6.090058 5.457509 3.896394 36 H 5.894750 5.277395 2.967211 2.196876 2.702254 37 H 9.582445 7.864796 6.435741 5.692999 6.946217 38 H 11.386157 9.800581 8.063694 7.340030 8.506800 39 H 13.550251 12.084335 10.152695 9.447980 10.511758 40 H 12.375912 11.491837 9.115556 8.431824 9.087327 41 H 9.931065 9.029867 6.681168 5.943732 6.636489 42 H 3.749022 3.347298 1.090910 2.182188 2.846176 43 H 4.135477 2.797060 1.096257 2.154870 3.467512 16 17 18 19 20 16 C 0.000000 17 C 1.388995 0.000000 18 C 2.432262 1.398630 0.000000 19 C 2.744482 2.358542 1.369797 0.000000 20 C 2.404045 2.756280 2.408400 1.364710 0.000000 21 C 3.619935 4.786538 5.103994 4.343214 3.045273 22 C 4.646069 5.870962 6.309197 5.632824 4.383416 23 C 6.659015 7.931544 8.548442 8.002430 6.790531 24 C 6.758653 7.935175 8.334866 7.631449 6.441726 25 C 8.072625 9.178486 9.468403 8.698829 7.562259 26 C 9.203658 10.349492 10.731078 10.021378 8.875256 27 C 10.437202 11.531987 11.829594 11.072681 9.967227 28 C 10.683008 11.683991 11.818483 10.972965 9.935009 29 C 9.728250 10.662994 10.686458 9.780442 8.782487 30 C 8.395478 9.376563 9.462607 8.579624 7.527602 31 C 12.043619 13.004819 13.082483 12.214499 11.218370 32 H 4.575040 4.594639 4.765083 4.801285 4.748884 33 H 4.042794 5.107475 6.035968 5.980411 5.116080 34 H 1.085334 2.134200 3.401808 3.827879 3.399762 35 H 3.407166 2.153950 1.090020 2.173011 3.407859 36 H 3.991237 4.942833 4.957765 3.980013 2.731846 37 H 7.533891 8.818246 9.512069 9.026874 7.825925 38 H 9.235696 10.442275 10.956187 10.333178 9.157599 39 H 11.324577 12.444995 12.801975 12.082614 10.966679 40 H 10.143727 10.985018 10.873558 9.909023 8.992623 41 H 7.712346 8.622037 8.597809 7.653349 6.639873 42 H 4.035910 4.983090 5.073869 4.154683 2.935924 43 H 4.361937 5.583637 6.075860 5.424633 4.165001 21 22 23 24 25 21 C 0.000000 22 C 1.383103 0.000000 23 C 3.807594 2.441090 0.000000 24 C 3.539346 2.230071 1.396140 0.000000 25 C 4.809359 3.602499 2.541883 1.465687 0.000000 26 C 6.033124 4.734894 3.010872 2.505715 1.402367 27 C 7.229716 5.989917 4.394839 3.774639 2.424405 28 C 7.427943 6.337684 5.215262 4.270637 2.805133 29 C 6.474296 5.543937 4.961094 3.754975 2.423188 30 C 5.108947 4.160157 3.787864 2.477737 1.402937 31 C 8.803257 7.747047 6.615280 5.696029 4.230538 32 H 6.514193 7.728432 9.785584 9.930535 11.262786 33 H 4.688146 5.303848 6.624708 7.239496 8.682576 34 H 3.919825 4.720577 6.443161 6.763457 8.139689 35 H 6.152575 7.335416 9.550199 9.306053 10.392944 36 H 1.086561 2.085664 4.472096 3.878431 4.927231 37 H 4.857490 3.507364 1.083787 2.232091 2.928170 38 H 6.214455 4.849126 2.698491 2.740010 2.165820 39 H 8.170006 6.884437 5.052674 4.654584 3.411224 40 H 6.956526 6.187068 5.910990 4.627075 3.410272 41 H 4.468437 3.760338 4.059444 2.663783 2.146991 42 H 2.697920 3.821540 5.971196 5.806658 6.996313 43 H 2.799976 3.426528 5.064695 5.292668 6.612824 26 27 28 29 30 26 C 0.000000 27 C 1.384554 0.000000 28 C 2.413647 1.403267 0.000000 29 C 2.786579 2.425166 1.403470 0.000000 30 C 2.414387 2.789089 2.415109 1.384368 0.000000 31 C 3.716366 2.451073 1.425405 2.454108 3.719166 32 H 12.409320 13.653961 13.871085 12.858445 11.532799 33 H 9.536008 10.888721 11.458314 10.762714 9.393095 34 H 9.158628 10.445864 10.829651 9.986258 8.633718 35 H 11.659441 12.722224 12.661299 11.506843 10.326435 36 H 6.260194 7.329934 7.321077 6.219139 4.920931 37 H 2.871060 4.203132 5.259750 5.293534 4.308166 38 H 1.088301 2.133910 3.393525 3.874817 3.406751 39 H 2.150983 1.087107 2.157755 3.408756 3.876171 40 H 3.873802 3.408436 2.157389 1.087252 2.150337 41 H 3.393926 3.875751 3.405421 2.151794 1.086787 42 H 8.187103 9.339719 9.473062 8.466179 7.180097 43 H 7.604167 8.863303 9.254430 8.461167 7.134269 31 32 33 34 35 31 C 0.000000 32 H 15.223955 0.000000 33 H 12.873757 4.161392 0.000000 34 H 12.216767 4.861924 3.551469 0.000000 35 H 13.890285 5.301715 6.984167 4.281507 0.000000 36 H 8.633739 6.701829 5.490930 4.531087 5.949767 37 H 6.586828 10.633882 7.231360 7.213028 10.506638 38 H 4.583078 12.413392 9.255041 9.064111 11.910336 39 H 2.670065 14.546562 11.607895 11.266357 13.699874 40 H 2.673900 13.198766 11.398621 10.501691 11.638256 41 H 4.602978 10.774575 8.960893 8.063232 9.441407 42 H 10.794015 4.593155 3.846902 4.483022 6.099199 43 H 10.629191 5.168426 2.783843 4.375374 7.148570 36 37 38 39 40 36 H 0.000000 37 H 5.553222 0.000000 38 H 6.615650 2.187876 0.000000 39 H 8.336423 4.647758 2.460814 0.000000 40 H 6.542380 6.323401 4.962007 4.303446 0.000000 41 H 4.100355 4.792138 4.299145 4.962854 2.488843 42 H 2.755241 6.932019 8.344197 10.267733 8.823106 43 H 3.428650 5.872449 7.539156 9.677175 9.017070 41 42 43 41 H 0.000000 42 H 6.456049 0.000000 43 H 6.641281 1.787329 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3471300 0.0569891 0.0542283 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2810.3492740739 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ 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 24 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 15 forward-backward iterations Restarting incremental Fock formation. Error on total polarization charges = 0.00903 SCF Done: E(RM06L) = -1754.61401066 A.U. after 22 cycles NFock= 22 Conv=0.79D-08 -V/T= 2.0065 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -88.60364 -24.53279 -24.53255 -19.02760 -14.28539 Alpha occ. eigenvalues -- -14.22033 -14.21706 -14.20110 -14.18942 -10.17479 Alpha occ. eigenvalues -- -10.15720 -10.15450 -10.14833 -10.13730 -10.13194 Alpha occ. eigenvalues -- -10.12984 -10.12882 -10.12099 -10.11655 -10.11483 Alpha occ. eigenvalues -- -10.11179 -10.10784 -10.10132 -10.09892 -10.09802 Alpha occ. eigenvalues -- -10.09472 -10.08946 -10.08052 -10.07761 -10.06097 Alpha occ. eigenvalues -- -7.95651 -5.86793 -5.86380 -5.86020 -1.20732 Alpha occ. eigenvalues -- -1.20266 -1.05070 -1.03971 -0.95646 -0.88182 Alpha occ. eigenvalues -- -0.87712 -0.85098 -0.84004 -0.81735 -0.79849 Alpha occ. eigenvalues -- -0.79390 -0.77371 -0.74156 -0.74031 -0.71747 Alpha occ. eigenvalues -- -0.71220 -0.68453 -0.63880 -0.62554 -0.60057 Alpha occ. eigenvalues -- -0.59716 -0.58449 -0.57921 -0.56676 -0.55758 Alpha occ. eigenvalues -- -0.54263 -0.53227 -0.51593 -0.50826 -0.50386 Alpha occ. eigenvalues -- -0.49303 -0.48028 -0.46750 -0.46434 -0.45794 Alpha occ. eigenvalues -- -0.44448 -0.43531 -0.42794 -0.42585 -0.42008 Alpha occ. eigenvalues -- -0.41777 -0.40960 -0.40768 -0.40217 -0.39798 Alpha occ. eigenvalues -- -0.39366 -0.39049 -0.38635 -0.38172 -0.37982 Alpha occ. eigenvalues -- -0.37190 -0.35514 -0.35281 -0.34015 -0.33894 Alpha occ. eigenvalues -- -0.33652 -0.33458 -0.32838 -0.32117 -0.31208 Alpha occ. eigenvalues -- -0.30563 -0.29721 -0.29370 -0.28337 -0.27444 Alpha occ. eigenvalues -- -0.27160 -0.25908 -0.25413 -0.24971 -0.24229 Alpha occ. eigenvalues -- -0.23780 -0.21627 -0.17825 Alpha virt. eigenvalues -- -0.16744 -0.09729 -0.05238 -0.04274 -0.03128 Alpha virt. eigenvalues -- 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-0.000127 -0.000000 3 F 0.000000 0.000000 0.000000 -0.000016 -0.000010 0.013883 4 O 0.000000 0.000000 0.002815 0.009030 -0.000000 0.002623 5 H 0.000000 0.000000 -0.000099 -0.001632 0.000000 0.000022 6 N 0.000000 -0.039841 -0.027877 0.000066 0.000000 -0.000000 7 N 0.000000 -0.046559 0.002744 -0.000052 -0.000002 -0.000005 8 N 0.000000 0.005039 -0.040544 0.000097 -0.000000 -0.000009 9 N -0.000000 -0.000000 -0.000000 0.000000 -0.000000 0.000725 10 N 0.876523 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.404403 0.005953 -0.000028 0.000001 -0.000000 12 C 0.000000 0.006199 0.390258 0.000657 -0.000000 -0.000005 13 C 0.000000 -0.000125 0.002120 -0.000652 0.000001 -0.000515 14 C 0.000000 0.000001 -0.000150 -0.007213 0.000011 -0.025082 15 C -0.000000 -0.000006 0.000079 -0.039877 0.000614 -0.006832 16 C 0.000000 -0.000001 0.000022 0.363868 0.003815 -0.000192 17 C 0.000000 0.000005 -0.000001 -0.019590 -0.041302 0.000001 18 C 0.000000 0.000011 0.000000 0.004895 0.366884 -0.000010 19 C -0.000000 0.000003 0.000000 0.000184 -0.026687 0.000144 20 C 0.000000 0.000001 -0.000004 0.002553 0.001760 -0.000081 21 C -0.000000 -0.000000 0.000026 0.000413 0.000001 0.359055 22 C -0.000000 -0.000000 -0.000000 -0.000011 -0.000000 -0.030533 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 0.000340 25 C 0.000625 0.000000 -0.000000 -0.000000 0.000000 -0.000010 26 C 0.004696 0.000000 0.000000 -0.000000 -0.000000 0.000000 27 C -0.039751 0.000000 0.000000 0.000000 -0.000000 -0.000000 28 C 0.269484 0.000000 -0.000000 -0.000000 0.000000 0.000000 29 C -0.039797 -0.000000 -0.000000 -0.000000 0.000000 0.000000 30 C 0.004192 -0.000000 -0.000000 0.000000 -0.000000 -0.000004 31 C 4.654122 0.000000 -0.000000 -0.000000 0.000000 0.000000 32 H 0.000000 0.498759 -0.000096 0.000000 0.000000 0.000000 33 H -0.000000 -0.000096 0.465408 0.000043 0.000000 -0.000001 34 H -0.000000 0.000000 0.000043 0.526205 -0.000137 -0.000024 35 H 0.000000 0.000000 0.000000 -0.000137 0.524996 0.000000 36 H 0.000000 0.000000 -0.000001 -0.000024 0.000000 0.478090 37 H 0.000000 0.000000 -0.000000 -0.000000 0.000000 0.000001 38 H -0.000170 -0.000000 0.000000 0.000000 -0.000000 0.000000 39 H -0.003420 0.000000 0.000000 -0.000000 0.000000 0.000000 40 H -0.003630 -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 -0.000101 -0.000004 -0.000000 0.000006 43 H 0.000000 0.000005 0.000532 -0.000011 -0.000000 0.000102 37 38 39 40 41 42 1 S -0.027641 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 0.008877 4 O -0.000000 -0.000000 -0.000000 -0.000000 0.000000 0.002712 5 H -0.000000 0.000000 0.000000 0.000000 -0.000000 -0.000188 6 N 0.000000 0.000000 0.000000 0.000000 0.000000 -0.000178 7 N 0.000000 -0.000000 0.000000 0.000000 -0.000000 0.003224 8 N -0.000000 0.000000 -0.000000 -0.000000 0.000000 -0.031368 9 N 0.003497 -0.000010 0.000001 -0.000004 0.013923 0.000002 10 N 0.000000 -0.000000 0.000718 0.000692 -0.000000 0.000000 11 C 0.000000 -0.000000 0.000000 -0.000000 0.000000 -0.000123 12 C -0.000000 0.000000 -0.000000 0.000000 0.000000 0.003519 13 C -0.000000 -0.000000 -0.000000 -0.000000 -0.000000 0.383977 14 C -0.000001 -0.000000 -0.000000 -0.000000 0.000000 -0.032047 15 C -0.000000 -0.000000 0.000000 0.000000 0.000000 -0.005399 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000085 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 0.000525 21 C -0.000074 0.000000 0.000000 -0.000000 -0.000020 -0.001332 22 C 0.002762 -0.000001 -0.000000 0.000000 -0.000277 0.000256 23 C 0.362596 0.003645 0.000003 0.000002 0.000500 0.000000 24 C -0.008941 -0.008105 -0.000143 -0.000128 -0.009036 0.000000 25 C -0.003313 -0.034958 0.001410 0.001542 -0.036031 0.000000 26 C 0.001526 0.370985 -0.024205 0.000437 0.003606 0.000000 27 C 0.000077 -0.025988 0.375641 0.003302 0.000463 -0.000000 28 C -0.000000 0.002351 -0.035656 -0.036464 0.002409 0.000000 29 C 0.000001 0.000543 0.003197 0.376111 -0.029957 0.000000 30 C -0.000172 0.003725 0.000505 -0.024274 0.375577 0.000000 31 C 0.000000 -0.000170 -0.003420 -0.003630 -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 -0.000101 34 H -0.000000 0.000000 -0.000000 0.000000 0.000000 -0.000004 35 H 0.000000 -0.000000 0.000000 -0.000000 -0.000000 -0.000000 36 H 0.000001 0.000000 0.000000 -0.000000 0.000065 0.000006 37 H 0.442057 0.000643 0.000001 0.000000 -0.000005 0.000000 38 H 0.000643 0.529493 -0.003685 0.000016 -0.000142 0.000000 39 H 0.000001 -0.003685 0.496597 -0.000136 0.000016 0.000000 40 H 0.000000 0.000016 -0.000136 0.497866 -0.003444 0.000000 41 H -0.000005 -0.000142 0.000016 -0.003444 0.503635 0.000000 42 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.493264 43 H 0.000000 -0.000000 0.000000 -0.000000 -0.000000 -0.018177 43 1 S 0.000673 2 F -0.000000 3 F 0.000123 4 O -0.001631 5 H -0.000186 6 N 0.000071 7 N 0.002575 8 N -0.035889 9 N -0.000019 10 N 0.000000 11 C -0.000257 12 C -0.001312 13 C 0.390166 14 C -0.039492 15 C 0.005346 16 C 0.000027 17 C -0.000001 18 C -0.000000 19 C -0.000001 20 C 0.000027 21 C -0.002715 22 C 0.001094 23 C -0.000004 24 C -0.000002 25 C 0.000000 26 C 0.000000 27 C 0.000000 28 C -0.000000 29 C -0.000000 30 C 0.000000 31 C 0.000000 32 H 0.000005 33 H 0.000532 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 -0.018177 43 H 0.510401 Mulliken charges: 1 1 S 0.375484 2 F -0.328254 3 F -0.335736 4 O -0.600703 5 H 0.362750 6 N -0.519515 7 N -0.299393 8 N -0.273743 9 N -0.515721 10 N -0.522090 11 C 0.190435 12 C 0.264137 13 C -0.083006 14 C 0.234669 15 C -0.018256 16 C -0.245604 17 C 0.413748 18 C -0.243474 19 C -0.171816 20 C 0.365678 21 C -0.129768 22 C 0.078745 23 C -0.384091 24 C 0.320525 25 C 0.064717 26 C -0.159311 27 C -0.137380 28 C 0.064645 29 C -0.131913 30 C -0.146294 31 C 0.277276 32 H 0.172220 33 H 0.198844 34 H 0.162198 35 H 0.170181 36 H 0.204132 37 H 0.226988 38 H 0.161651 39 H 0.189157 40 H 0.188113 41 H 0.178796 42 H 0.192424 43 H 0.188554 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 0.375484 2 F -0.328254 3 F -0.335736 4 O -0.237953 6 N -0.519515 7 N -0.299393 8 N -0.273743 9 N -0.515721 10 N -0.522090 11 C 0.362655 12 C 0.462981 13 C 0.297972 14 C 0.234669 15 C -0.018256 16 C -0.083406 17 C 0.413748 18 C -0.073293 19 C -0.171816 20 C 0.365678 21 C 0.074364 22 C 0.078745 23 C -0.157102 24 C 0.320525 25 C 0.064717 26 C 0.002340 27 C 0.051777 28 C 0.064645 29 C 0.056200 30 C 0.032502 31 C 0.277276 Electronic spatial extent (au): = 102101.5561 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0187 Y= -7.9054 Z= 4.1586 Tot= 8.9325 Quadrupole moment (field-independent basis, Debye-Ang): XX= -182.0614 YY= -292.3106 ZZ= -210.5671 XY= -10.6235 XZ= 33.4421 YZ= -45.6610 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 46.2516 YY= -63.9976 ZZ= 17.7459 XY= -10.6235 XZ= 33.4421 YZ= -45.6610 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -1147.3917 YYY= -5354.1298 ZZZ= -5520.5232 XYY= -541.4783 XXY= -1397.9430 XXZ= -1156.9608 XZZ= 15.7429 YZZ= -2480.0182 YYZ= -2059.7104 XYZ= 160.4752 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -7364.0049 YYYY= -77415.1766 ZZZZ= -116193.1466 XXXY= -8407.3149 XXXZ= -5573.6982 YYYX= -10303.3739 YYYZ= -37630.3815 ZZZX= -1578.6280 ZZZY= -54142.3337 XXYY= -12347.6963 XXZZ= -12499.3144 YYZZ= -36831.4087 XXYZ= -9031.0699 YYXZ= -1253.8935 ZZXY= -428.3132 N-N= 2.810349274074D+03 E-N=-9.728429458544D+03 KE= 1.743349044928D+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 -0.001254228 0.001700648 0.003583274 2 9 -0.001290294 -0.002385852 -0.002565493 3 9 0.002054800 0.002253024 0.002181851 4 8 -0.003773930 0.001855859 -0.000094810 5 1 0.003965300 -0.000515697 -0.000142436 6 7 0.000172933 0.001306504 -0.002120930 7 7 0.000376168 -0.001966895 -0.000267740 8 7 -0.000616291 -0.001481321 -0.001847579 9 7 -0.000235696 0.000718730 0.001099616 10 7 -0.000204529 0.000321270 0.000767894 11 6 0.000793247 0.002333364 -0.004187776 12 6 -0.000941652 -0.001258242 0.005923635 13 6 0.001586942 0.000657331 0.004038934 14 6 -0.001286559 -0.004250106 -0.000813519 15 6 0.001499040 0.000602658 0.001898119 16 6 0.000667359 -0.002243287 -0.001224805 17 6 0.000844685 0.003011855 0.002831049 18 6 -0.001662684 -0.003840571 -0.001091767 19 6 0.002321853 0.009924621 0.001782883 20 6 -0.004704630 -0.006857685 -0.005110458 21 6 0.000306141 0.001552213 0.001365928 22 6 0.000363164 -0.002817729 -0.001150870 23 6 0.001253492 -0.003535432 -0.003193931 24 6 -0.000249599 0.003120294 -0.000502589 25 6 -0.000237996 0.000290987 0.000605243 26 6 0.000472992 -0.002946479 -0.000446931 27 6 -0.000316861 -0.001565905 0.002295594 28 6 0.000252364 -0.000528556 -0.000869260 29 6 -0.000446466 0.003286284 0.000270504 30 6 0.000103121 0.001034031 -0.001000805 31 6 0.000406389 -0.000515591 -0.001584160 32 1 -0.000102636 -0.000505920 0.001033388 33 1 0.000222522 0.001800972 -0.000351803 34 1 -0.000431318 0.001382850 0.000879419 35 1 0.000725584 -0.000561853 0.000539063 36 1 0.000273404 -0.001073739 -0.000184900 37 1 0.000251410 0.001077186 -0.001160307 38 1 -0.000366011 0.001938522 0.000570799 39 1 0.000268179 0.000729325 -0.001654373 40 1 0.000322490 -0.001534390 -0.000645373 41 1 -0.000325576 -0.000506986 0.001682262 42 1 -0.000242755 -0.001477186 0.000133788 43 1 -0.000813869 0.001470892 -0.001270626 ------------------------------------------------------------------- Cartesian Forces: Max 0.009924621 RMS 0.002095242 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005883431 RMS 0.001096598 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=-9.91799373D-04 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.03387172 RMS(Int)= 0.00029696 Iteration 2 RMS(Cart)= 0.00054622 RMS(Int)= 0.00001159 Iteration 3 RMS(Cart)= 0.00000013 RMS(Int)= 0.00001159 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.38953 -0.00160 0.00000 -0.00605 -0.00605 3.38348 R2 3.21401 -0.00402 0.00000 -0.01136 -0.01136 3.20265 R3 2.53881 0.00367 0.00000 0.00649 0.00649 2.54530 R4 2.57162 0.00372 0.00000 0.00704 0.00704 2.57866 R5 1.83514 -0.00383 0.00000 -0.00719 -0.00719 1.82794 R6 2.68801 -0.00133 0.00000 -0.00316 -0.00316 2.68485 R7 2.57122 0.00028 0.00000 0.00092 0.00092 2.57215 R8 2.49092 0.00404 0.00000 0.00662 0.00662 2.49754 R9 2.57491 0.00100 0.00000 0.00152 0.00152 2.57643 R10 2.50203 0.00038 0.00000 0.00070 0.00070 2.50273 R11 2.55822 -0.00256 0.00000 -0.00499 -0.00499 2.55324 R12 2.72082 0.00166 0.00000 0.00418 0.00418 2.72500 R13 2.53329 0.00079 0.00000 0.00145 0.00146 2.53474 R14 2.54507 -0.00125 0.00000 -0.00214 -0.00214 2.54293 R15 2.20801 0.00086 0.00000 0.00070 0.00070 2.20871 R16 2.04697 -0.00115 0.00000 -0.00323 -0.00323 2.04374 R17 2.04639 -0.00176 0.00000 -0.00492 -0.00492 2.04148 R18 2.92688 0.00032 0.00000 0.00116 0.00116 2.92804 R19 2.06152 -0.00144 0.00000 -0.00413 -0.00413 2.05739 R20 2.07163 -0.00209 0.00000 -0.00611 -0.00611 2.06552 R21 2.95316 0.00054 0.00000 0.00204 0.00204 2.95520 R22 2.78811 -0.00006 0.00000 -0.00016 -0.00016 2.78794 R23 2.63833 -0.00068 0.00000 -0.00173 -0.00173 2.63659 R24 2.63674 0.00055 0.00000 0.00120 0.00120 2.63794 R25 2.62482 -0.00020 0.00000 -0.00069 -0.00070 2.62412 R26 2.05098 -0.00138 0.00000 -0.00390 -0.00390 2.04708 R27 2.64303 0.00043 0.00000 0.00092 0.00092 2.64395 R28 2.58854 0.00395 0.00000 0.00797 0.00798 2.59652 R29 2.05984 -0.00102 0.00000 -0.00293 -0.00293 2.05691 R30 2.57893 0.00151 0.00000 0.00314 0.00315 2.58208 R31 2.61369 -0.00124 0.00000 -0.00256 -0.00256 2.61113 R32 2.05330 -0.00110 0.00000 -0.00312 -0.00312 2.05018 R33 2.63832 0.00241 0.00000 0.00519 0.00519 2.64352 R34 2.04806 -0.00156 0.00000 -0.00439 -0.00439 2.04367 R35 2.76975 0.00000 0.00000 0.00001 0.00001 2.76976 R36 2.65009 0.00045 0.00000 0.00098 0.00098 2.65107 R37 2.65117 0.00078 0.00000 0.00171 0.00171 2.65288 R38 2.61643 -0.00049 0.00000 -0.00101 -0.00101 2.61542 R39 2.05659 -0.00203 0.00000 -0.00577 -0.00577 2.05082 R40 2.65179 0.00050 0.00000 0.00111 0.00111 2.65291 R41 2.05433 -0.00175 0.00000 -0.00498 -0.00498 2.04936 R42 2.65217 0.00044 0.00000 0.00098 0.00098 2.65315 R43 2.69363 -0.00086 0.00000 -0.00206 -0.00206 2.69157 R44 2.61608 -0.00080 0.00000 -0.00167 -0.00167 2.61440 R45 2.05461 -0.00165 0.00000 -0.00468 -0.00468 2.04993 R46 2.05373 -0.00165 0.00000 -0.00467 -0.00467 2.04906 A1 1.54605 0.00021 0.00000 0.00017 0.00015 1.54620 A2 1.87845 0.00212 0.00000 0.01314 0.01314 1.89159 A3 1.78035 0.00097 0.00000 0.00579 0.00579 1.78614 A4 1.77152 0.00208 0.00000 0.00753 0.00754 1.77906 A5 1.91379 -0.00019 0.00000 -0.00139 -0.00141 1.91238 A6 2.09627 0.00167 0.00000 0.00765 0.00764 2.10391 A7 2.26261 -0.00146 0.00000 -0.00493 -0.00495 2.25766 A8 1.95764 -0.00129 0.00000 -0.00466 -0.00467 1.95297 A9 2.02695 -0.00232 0.00000 -0.00946 -0.00946 2.01749 A10 2.14359 0.00121 0.00000 0.00501 0.00500 2.14860 A11 2.11260 0.00112 0.00000 0.00446 0.00445 2.11705 A12 1.93195 -0.00053 0.00000 -0.00239 -0.00239 1.92956 A13 2.21437 0.00084 0.00000 0.00474 0.00474 2.21911 A14 2.13686 -0.00031 0.00000 -0.00236 -0.00236 2.13450 A15 1.95107 -0.00081 0.00000 -0.00327 -0.00328 1.94780 A16 1.87751 0.00050 0.00000 0.00536 0.00537 1.88288 A17 1.91409 0.00005 0.00000 -0.00236 -0.00236 1.91172 A18 1.92528 0.00031 0.00000 0.00338 0.00338 1.92866 A19 1.88291 0.00025 0.00000 -0.00056 -0.00056 1.88235 A20 1.91303 -0.00031 0.00000 -0.00266 -0.00266 1.91037 A21 1.81719 -0.00018 0.00000 -0.00068 -0.00066 1.81653 A22 1.93543 0.00006 0.00000 0.00479 0.00478 1.94022 A23 1.95086 0.00078 0.00000 0.00706 0.00705 1.95791 A24 1.89793 0.00055 0.00000 0.00061 0.00059 1.89852 A25 1.94987 -0.00103 0.00000 -0.00985 -0.00985 1.94002 A26 1.91063 -0.00018 0.00000 -0.00197 -0.00201 1.90862 A27 2.09077 -0.00061 0.00000 -0.00191 -0.00191 2.08886 A28 2.10990 0.00129 0.00000 0.00571 0.00570 2.11561 A29 2.07533 -0.00067 0.00000 -0.00318 -0.00318 2.07215 A30 2.08697 -0.00061 0.00000 -0.00389 -0.00394 2.08303 A31 2.12180 -0.00020 0.00000 -0.00067 -0.00071 2.12108 A32 2.07158 0.00083 0.00000 0.00580 0.00576 2.07733 A33 2.07308 -0.00111 0.00000 -0.00386 -0.00389 2.06919 A34 2.08829 0.00015 0.00000 0.00115 0.00113 2.08942 A35 2.12067 0.00097 0.00000 0.00329 0.00326 2.12393 A36 2.03930 0.00199 0.00000 0.00936 0.00936 2.04867 A37 2.08332 -0.00108 0.00000 -0.00501 -0.00503 2.07828 A38 2.15922 -0.00089 0.00000 -0.00383 -0.00386 2.15536 A39 2.15486 -0.00588 0.00000 -0.02238 -0.02234 2.13252 A40 2.07313 -0.00152 0.00000 -0.00622 -0.00623 2.06690 A41 2.12134 -0.00268 0.00000 -0.01083 -0.01084 2.11050 A42 2.08675 0.00421 0.00000 0.01705 0.01707 2.10382 A43 2.23435 0.00010 0.00000 0.00045 0.00044 2.23480 A44 2.04667 -0.00018 0.00000 -0.00104 -0.00105 2.04563 A45 2.00205 0.00007 0.00000 0.00051 0.00050 2.00256 A46 1.96447 0.00089 0.00000 0.00352 0.00351 1.96798 A47 2.18343 0.00018 0.00000 0.00062 0.00062 2.18405 A48 2.13406 -0.00107 0.00000 -0.00441 -0.00441 2.12965 A49 1.95067 0.00037 0.00000 0.00140 0.00138 1.95205 A50 2.10044 -0.00054 0.00000 -0.00290 -0.00289 2.09754 A51 2.23205 0.00016 0.00000 0.00146 0.00146 2.23351 A52 2.00580 -0.00018 0.00000 -0.00054 -0.00055 2.00525 A53 2.09083 0.00093 0.00000 0.00364 0.00364 2.09446 A54 2.18653 -0.00075 0.00000 -0.00306 -0.00306 2.18347 A55 2.12509 -0.00119 0.00000 -0.00482 -0.00482 2.12027 A56 2.08500 0.00045 0.00000 0.00170 0.00170 2.08670 A57 2.07309 0.00075 0.00000 0.00312 0.00312 2.07621 A58 2.11007 -0.00050 0.00000 -0.00202 -0.00202 2.10804 A59 2.09953 0.00057 0.00000 0.00303 0.00303 2.10255 A60 2.07359 -0.00008 0.00000 -0.00100 -0.00100 2.07258 A61 2.09340 -0.00058 0.00000 -0.00237 -0.00237 2.09102 A62 2.10315 -0.00023 0.00000 -0.00207 -0.00207 2.10108 A63 2.08663 0.00082 0.00000 0.00445 0.00445 2.09108 A64 2.08653 0.00133 0.00000 0.00551 0.00551 2.09204 A65 2.09630 -0.00050 0.00000 -0.00210 -0.00210 2.09420 A66 2.10036 -0.00083 0.00000 -0.00341 -0.00341 2.09695 A67 2.09547 -0.00095 0.00000 -0.00415 -0.00415 2.09133 A68 2.08555 0.00090 0.00000 0.00468 0.00468 2.09023 A69 2.10216 0.00006 0.00000 -0.00053 -0.00053 2.10163 A70 2.10781 -0.00005 0.00000 -0.00008 -0.00008 2.10773 A71 2.07015 0.00073 0.00000 0.00445 0.00445 2.07460 A72 2.10522 -0.00069 0.00000 -0.00437 -0.00437 2.10086 A73 3.13989 0.00007 0.00000 0.00400 0.00400 3.14389 A74 3.14150 0.00001 0.00000 0.00056 0.00056 3.14206 D1 -0.01264 -0.00015 0.00000 -0.00972 -0.00973 -0.02237 D2 3.07643 -0.00028 0.00000 -0.01552 -0.01555 3.06088 D3 0.00398 0.00014 0.00000 0.00970 0.00969 0.01367 D4 3.13707 0.00009 0.00000 0.00508 0.00508 -3.14103 D5 -2.98737 -0.00051 0.00000 -0.00440 -0.00440 -2.99176 D6 -0.94907 0.00006 0.00000 -0.00178 -0.00180 -0.95087 D7 1.18823 0.00042 0.00000 0.00410 0.00411 1.19235 D8 0.00477 -0.00011 0.00000 -0.00327 -0.00326 0.00151 D9 3.13619 -0.00008 0.00000 -0.00316 -0.00316 3.13303 D10 -0.01520 0.00010 0.00000 0.00408 0.00408 -0.01112 D11 3.12956 0.00019 0.00000 0.00634 0.00634 3.13591 D12 -0.01632 -0.00001 0.00000 0.00156 0.00157 -0.01475 D13 -3.01711 0.00001 0.00000 -0.00673 -0.00676 -3.02387 D14 0.00720 0.00006 0.00000 0.00106 0.00105 0.00824 D15 -3.12442 0.00002 0.00000 0.00095 0.00095 -3.12347 D16 0.02103 -0.00009 0.00000 -0.00390 -0.00389 0.01715 D17 -3.12357 -0.00018 0.00000 -0.00603 -0.00600 -3.12957 D18 3.00431 0.00023 0.00000 0.00680 0.00677 3.01109 D19 -0.14028 0.00015 0.00000 0.00467 0.00466 -0.13563 D20 1.70015 0.00032 0.00000 0.01733 0.01733 1.71747 D21 -0.41598 0.00011 0.00000 0.01160 0.01160 -0.40438 D22 -2.49548 0.00015 0.00000 0.01298 0.01299 -2.48249 D23 -1.26897 0.00015 0.00000 0.00651 0.00650 -1.26247 D24 2.89809 -0.00007 0.00000 0.00078 0.00078 2.89886 D25 0.81859 -0.00002 0.00000 0.00217 0.00217 0.82076 D26 0.01800 0.00010 0.00000 0.00689 0.00688 0.02488 D27 -3.07276 0.00019 0.00000 0.01234 0.01233 -3.06044 D28 -0.01531 0.00001 0.00000 0.00069 0.00069 -0.01462 D29 3.13377 -0.00006 0.00000 -0.00402 -0.00403 3.12974 D30 1.19647 -0.00026 0.00000 -0.01831 -0.01832 1.17815 D31 -0.86776 -0.00049 0.00000 -0.02378 -0.02378 -0.89154 D32 -2.97847 0.00002 0.00000 -0.01548 -0.01548 -2.99395 D33 -2.99848 0.00005 0.00000 -0.01142 -0.01143 -3.00991 D34 1.22048 -0.00018 0.00000 -0.01689 -0.01689 1.20359 D35 -0.89023 0.00033 0.00000 -0.00859 -0.00859 -0.89882 D36 -0.90935 0.00001 0.00000 -0.01303 -0.01304 -0.92239 D37 -2.97358 -0.00022 0.00000 -0.01850 -0.01850 -2.99208 D38 1.19889 0.00029 0.00000 -0.01020 -0.01020 1.18870 D39 -0.10129 0.00043 0.00000 0.05136 0.05136 -0.04993 D40 -3.11299 0.00038 0.00000 0.04596 0.04595 -3.06703 D41 1.88673 0.00056 0.00000 0.05348 0.05349 1.94022 D42 -1.12497 0.00051 0.00000 0.04809 0.04809 -1.07688 D43 -2.26180 -0.00047 0.00000 0.04051 0.04052 -2.22128 D44 1.00969 -0.00052 0.00000 0.03512 0.03511 1.04480 D45 0.22583 -0.00034 0.00000 -0.00937 -0.00938 0.21645 D46 -2.93210 -0.00045 0.00000 -0.01614 -0.01615 -2.94825 D47 -1.80263 0.00005 0.00000 -0.00672 -0.00670 -1.80933 D48 1.32263 -0.00006 0.00000 -0.01349 -0.01347 1.30916 D49 2.37725 0.00014 0.00000 0.00018 0.00017 2.37742 D50 -0.78068 0.00003 0.00000 -0.00659 -0.00660 -0.78728 D51 -3.03128 -0.00020 0.00000 -0.00779 -0.00779 -3.03907 D52 0.02824 0.00024 0.00000 0.01024 0.01022 0.03846 D53 -0.01701 -0.00000 0.00000 -0.00184 -0.00186 -0.01887 D54 3.04251 0.00043 0.00000 0.01618 0.01615 3.05866 D55 -0.00890 0.00006 0.00000 0.00378 0.00377 -0.00513 D56 3.06647 0.00005 0.00000 0.00331 0.00329 3.06976 D57 -3.02173 0.00001 0.00000 -0.00165 -0.00167 -3.02340 D58 0.05365 -0.00000 0.00000 -0.00212 -0.00215 0.05150 D59 -3.13461 -0.00019 0.00000 -0.00818 -0.00815 3.14043 D60 -0.04456 0.00014 0.00000 0.00480 0.00481 -0.03975 D61 0.08669 -0.00056 0.00000 -0.02540 -0.02541 0.06128 D62 -3.10644 -0.00024 0.00000 -0.01242 -0.01245 -3.11889 D63 -3.12644 0.00027 0.00000 0.01047 0.01049 -3.11595 D64 0.06886 0.00000 0.00000 0.00025 0.00026 0.06912 D65 0.06713 -0.00002 0.00000 -0.00248 -0.00247 0.06466 D66 -3.02076 -0.00029 0.00000 -0.01271 -0.01270 -3.03346 D67 -0.02965 -0.00005 0.00000 -0.00196 -0.00194 -0.03159 D68 3.05567 0.00023 0.00000 0.00874 0.00876 3.06443 D69 3.04315 0.00013 0.00000 0.00408 0.00406 3.04721 D70 -0.03034 0.00009 0.00000 0.00434 0.00434 -0.02601 D71 0.04143 -0.00015 0.00000 -0.00581 -0.00581 0.03562 D72 3.12565 -0.00023 0.00000 -0.01190 -0.01190 3.11375 D73 -3.08417 -0.00004 0.00000 0.00083 0.00083 -3.08334 D74 0.00004 -0.00012 0.00000 -0.00526 -0.00526 -0.00521 D75 0.00539 -0.00010 0.00000 -0.00825 -0.00824 -0.00286 D76 3.13902 -0.00002 0.00000 -0.00320 -0.00321 3.13581 D77 -3.12691 -0.00005 0.00000 -0.00317 -0.00316 -3.13007 D78 0.00673 0.00003 0.00000 0.00188 0.00187 0.00860 D79 -3.11724 0.00006 0.00000 0.00406 0.00406 -3.11318 D80 0.02362 0.00003 0.00000 0.00230 0.00230 0.02593 D81 0.03267 -0.00002 0.00000 -0.00119 -0.00119 0.03147 D82 -3.10966 -0.00005 0.00000 -0.00295 -0.00295 -3.11261 D83 -3.14087 -0.00004 0.00000 -0.00194 -0.00194 3.14038 D84 0.00376 -0.00003 0.00000 -0.00152 -0.00152 0.00224 D85 0.00145 -0.00001 0.00000 -0.00019 -0.00019 0.00126 D86 -3.13711 0.00000 0.00000 0.00023 0.00023 -3.13688 D87 3.14098 0.00004 0.00000 0.00204 0.00204 -3.14016 D88 -0.00063 0.00003 0.00000 0.00162 0.00162 0.00099 D89 -0.00132 0.00001 0.00000 0.00033 0.00033 -0.00099 D90 3.14025 -0.00000 0.00000 -0.00009 -0.00010 3.14016 D91 -0.00057 -0.00000 0.00000 -0.00018 -0.00018 -0.00075 D92 -3.14101 0.00001 0.00000 0.00027 0.00026 -3.14075 D93 3.13803 -0.00001 0.00000 -0.00058 -0.00058 3.13745 D94 -0.00241 -0.00000 0.00000 -0.00014 -0.00014 -0.00255 D95 -0.00046 0.00001 0.00000 0.00042 0.00042 -0.00004 D96 -3.14126 0.00002 0.00000 0.00073 0.00073 -3.14053 D97 3.14000 -0.00000 0.00000 -0.00003 -0.00003 3.13997 D98 -0.00080 0.00001 0.00000 0.00029 0.00029 -0.00052 D99 0.00058 -0.00001 0.00000 -0.00028 -0.00028 0.00031 D100 -3.14100 0.00000 0.00000 0.00013 0.00013 -3.14087 D101 3.14138 -0.00001 0.00000 -0.00059 -0.00060 3.14079 D102 -0.00020 -0.00000 0.00000 -0.00019 -0.00018 -0.00039 D103 0.00031 -0.00000 0.00000 -0.00010 -0.00010 0.00022 D104 -3.14126 0.00001 0.00000 0.00034 0.00034 -3.14092 D105 -3.14128 -0.00001 0.00000 -0.00051 -0.00051 3.14139 D106 0.00033 -0.00000 0.00000 -0.00008 -0.00008 0.00025 Item Value Threshold Converged? Maximum Force 0.005883 0.000002 NO RMS Force 0.001097 0.000001 NO Maximum Displacement 0.142112 0.000006 NO RMS Displacement 0.034055 0.000004 NO Predicted change in Energy=-5.070002D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.196992 5.354432 7.774227 2 9 0 -0.014091 7.357750 1.114208 3 9 0 2.894081 10.174219 4.767664 4 8 0 2.579676 5.940779 5.049377 5 1 0 1.629636 5.758957 5.056086 6 7 0 4.945434 6.170577 1.653067 7 7 0 4.796639 8.216417 2.631072 8 7 0 4.650363 7.226324 3.556892 9 7 0 1.766352 7.732731 8.784731 10 7 0 0.062480 9.099316 16.071610 11 6 0 4.975557 7.524454 1.516094 12 6 0 4.730167 6.022516 2.948627 13 6 0 4.285364 7.541783 4.915807 14 6 0 2.767898 7.344725 5.159249 15 6 0 1.976381 8.109219 4.048127 16 6 0 1.265444 7.389719 3.087118 17 6 0 0.667141 8.068260 2.033600 18 6 0 0.718140 9.462899 1.934040 19 6 0 1.451945 10.137501 2.879752 20 6 0 2.083218 9.493837 3.906483 21 6 0 2.370114 7.858008 6.483963 22 6 0 2.088791 7.135604 7.627738 23 6 0 1.832617 5.509717 9.422061 24 6 0 1.631783 6.845110 9.787138 25 6 0 1.295291 7.308594 11.136288 26 6 0 1.180606 6.414096 12.210910 27 6 0 0.863537 6.867824 13.479418 28 6 0 0.654231 8.238650 13.698147 29 6 0 0.767510 9.142399 12.629699 30 6 0 1.084628 8.677422 11.365873 31 6 0 0.329027 8.709976 15.002284 32 1 0 5.142940 8.018752 0.568836 33 1 0 4.630256 5.093799 3.491356 34 1 0 1.217617 6.307752 3.110134 35 1 0 0.150198 9.958279 1.148673 36 1 0 2.303673 8.934730 6.599214 37 1 0 1.767805 4.631377 10.049662 38 1 0 1.342643 5.351399 12.061995 39 1 0 0.777297 6.170709 14.305660 40 1 0 0.606086 10.201374 12.800749 41 1 0 1.174974 9.367626 10.534492 42 1 0 4.571400 8.574605 5.107597 43 1 0 4.823157 6.881780 5.601283 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.297809 0.000000 3 F 5.723260 5.453228 0.000000 4 O 2.813372 4.921482 4.254436 0.000000 5 H 2.806034 4.560304 4.601798 0.967307 0.000000 6 N 6.759336 5.128024 5.471554 4.145423 4.769118 7 N 6.434374 5.116767 3.466661 3.992700 4.685052 8 N 5.225795 5.266983 3.638760 2.857951 3.677710 9 N 2.619709 7.883369 4.834198 4.222021 4.221051 10 N 9.350233 15.058645 11.702674 11.738921 11.617046 11 C 7.182872 5.008582 4.682574 4.553280 5.181092 12 C 5.490877 5.258890 4.890474 3.007398 3.758210 13 C 4.161294 5.742067 2.981163 2.343166 3.201725 14 C 3.335462 4.909378 2.859248 1.420762 1.954724 15 C 4.639110 3.624164 2.371525 2.463452 2.580687 16 C 5.194148 2.351723 3.637325 2.770757 2.582413 17 C 6.531470 1.346916 4.107241 4.156787 3.923608 18 C 7.292070 2.374856 3.642817 5.057269 4.929217 19 C 6.883948 3.604639 2.375987 4.857111 4.892817 20 C 5.666309 4.093699 1.364569 3.765222 3.934038 21 C 2.821816 5.896521 2.930027 2.403690 2.644458 22 C 1.790458 6.848177 4.249905 2.883838 2.952859 23 C 1.694768 8.708960 6.674406 4.456937 4.377792 24 C 2.567760 8.842591 6.153981 4.915557 4.854131 25 C 3.991900 10.107373 7.164308 6.369541 6.283472 26 C 4.673337 11.200650 8.513309 7.312249 7.198774 27 C 6.051253 12.405994 9.536772 8.652754 8.530476 28 C 6.766952 12.632424 9.408341 9.153621 9.043534 29 C 6.322003 11.679144 8.209662 8.425889 8.339698 30 C 5.017922 10.394486 7.003633 7.044325 6.973370 31 C 8.184972 13.957969 10.652275 10.573279 10.455953 32 H 8.227689 5.227745 5.228150 5.564489 6.130692 33 H 4.932716 5.687377 5.518508 2.711029 3.448846 34 H 4.860222 2.569693 4.528521 2.398027 2.063410 35 H 8.323625 2.605941 4.546715 6.103946 5.923759 36 H 3.769692 6.159885 2.288993 3.382590 3.594595 37 H 2.425822 9.510552 7.738934 5.232258 5.121165 38 H 4.372056 11.212502 8.881093 7.145239 7.023620 39 H 6.733607 13.268375 10.558515 9.432933 9.297884 40 H 7.161686 12.043507 8.352612 9.062644 8.986798 41 H 4.976878 9.705423 6.071427 6.618381 6.575877 42 H 4.808143 6.201178 2.342588 3.302634 4.072408 43 H 3.735134 6.615085 3.905946 2.494652 3.428783 6 7 8 9 10 6 N 0.000000 7 N 2.272465 0.000000 8 N 2.196866 1.363386 0.000000 9 N 7.962884 6.876344 5.992017 0.000000 10 N 15.502101 14.277249 13.460124 7.607190 0.000000 11 C 1.361122 1.324386 2.087939 7.948299 15.442848 12 C 1.321642 2.217760 1.351114 6.765290 14.264175 13 C 3.600191 2.436503 1.442009 4.620655 12.029572 14 C 4.291107 3.356683 2.474923 3.781238 11.378818 15 C 4.279009 3.158068 2.858495 4.756183 12.215050 16 C 4.133417 3.655236 3.421267 5.729866 13.151688 17 C 4.695720 4.175126 4.346876 6.848257 14.088805 18 C 5.365477 4.321311 4.806069 7.143122 14.157435 19 C 5.426390 3.865151 4.377597 6.383616 13.305396 20 C 4.930945 3.259008 3.442973 5.196075 12.338125 21 C 5.728635 4.567412 3.763816 2.381964 9.939265 22 C 6.692412 5.785090 4.810579 1.341328 8.902869 23 C 8.395453 7.888548 6.729536 2.313519 7.761128 24 C 8.808994 7.943933 6.933478 1.345659 6.858480 25 C 10.224975 9.242418 8.289181 2.435490 5.392950 26 C 11.211658 10.396987 9.359004 3.717606 4.833800 27 C 12.530388 11.617858 10.626623 4.858315 3.512934 28 C 12.952810 11.816945 10.947097 5.063044 2.593115 29 C 12.115000 10.819606 10.053045 4.215285 3.513641 30 C 10.748427 9.502015 8.706339 2.831869 4.833916 31 C 14.351354 13.162448 12.323643 6.455918 1.168799 32 H 2.151817 2.100431 3.130343 8.887299 16.349761 33 H 2.153623 3.243226 2.133627 6.571585 13.970381 34 H 4.004807 4.084348 3.581496 5.876455 13.308908 35 H 6.131508 5.178900 5.789178 8.116305 14.947895 36 H 6.251705 4.740992 4.204917 2.551471 9.735313 37 H 9.108747 8.778487 7.562999 3.349395 7.689894 38 H 11.045222 10.444172 9.316283 4.073172 5.635842 39 H 13.321467 12.515432 11.473926 5.822268 3.493749 40 H 12.623315 11.176902 10.519316 4.854773 3.494076 41 H 10.164507 8.769595 8.083960 2.466632 5.654141 42 H 4.225284 2.512410 2.056400 4.700889 11.866561 43 H 4.013623 3.256395 2.080409 4.494721 11.713636 11 12 13 14 15 11 C 0.000000 12 C 2.090020 0.000000 13 C 3.469109 2.525039 0.000000 14 C 4.263642 3.238146 1.549452 0.000000 15 C 3.968400 3.625819 2.531058 1.563823 0.000000 16 C 4.031279 3.727296 3.533716 2.559907 1.395225 17 C 4.373326 4.640099 4.655731 3.834888 2.402937 18 C 4.696579 5.381634 5.030577 4.369227 2.808022 19 C 4.593846 5.261615 4.348740 3.837635 2.398763 20 C 4.237695 4.469217 3.111060 2.580095 1.395939 21 C 5.619548 4.630063 2.495455 1.475317 2.480208 22 C 6.770289 5.487250 3.513472 2.568726 3.711358 23 C 8.743086 7.110845 5.518296 4.734297 5.971369 24 C 8.947206 7.552607 5.590770 4.791422 5.886677 25 C 10.302382 8.971631 6.905744 6.155881 7.165676 26 C 11.402352 9.926863 8.008104 7.287762 8.374826 27 C 12.667320 11.250020 9.246543 8.548640 9.577512 28 C 12.945514 11.707975 9.528916 8.841915 9.741032 29 C 11.993232 10.916019 8.627943 7.939824 8.727669 30 C 10.653018 9.549267 7.289563 6.567469 7.393746 31 C 14.313386 13.110420 10.897444 10.232171 11.093612 32 H 1.081501 3.133487 4.456354 5.212200 4.705395 33 H 3.151028 1.080302 2.853180 3.364062 4.055342 34 H 4.259512 3.527811 3.767541 2.770840 2.168141 35 H 5.416881 6.301284 6.093468 5.455982 3.893688 36 H 5.913201 5.262666 2.949790 2.194794 2.701228 37 H 9.564588 7.818923 6.415998 5.681424 6.939547 38 H 11.363813 9.745727 8.032770 7.324793 8.498781 39 H 13.528895 12.026194 10.117100 9.433856 10.507741 40 H 12.393612 11.468880 9.098507 8.439573 9.102924 41 H 9.958575 9.020782 6.676665 5.960098 6.655733 42 H 3.763648 3.346567 1.088723 2.183550 2.841334 43 H 4.138239 2.789904 1.093024 2.152627 3.467424 16 17 18 19 20 16 C 0.000000 17 C 1.388626 0.000000 18 C 2.434585 1.399118 0.000000 19 C 2.761900 2.369314 1.374019 0.000000 20 C 2.401547 2.746859 2.398943 1.366377 0.000000 21 C 3.602520 4.769702 5.099656 4.362277 3.066211 22 C 4.621657 5.846821 6.301839 5.653347 4.405568 23 C 6.632315 7.905304 8.540501 8.022662 6.808642 24 C 6.732093 7.908475 8.328187 7.654029 6.465419 25 C 8.049635 9.155905 9.468659 8.729126 7.593826 26 C 9.176199 10.323640 10.729544 10.050267 8.902977 27 C 10.413156 11.510273 11.834328 11.108103 10.001232 28 C 10.662467 11.665798 11.827809 11.012704 9.974676 29 C 9.714972 10.650876 10.700573 9.824467 8.828878 30 C 8.380254 9.361447 9.471576 8.618642 7.570086 31 C 12.024606 12.988952 13.095697 12.257836 11.260924 32 H 4.666090 4.709645 4.850587 4.842817 4.762107 33 H 4.093485 5.165147 6.067859 5.992883 5.100987 34 H 1.083268 2.135729 3.404061 3.843822 3.396259 35 H 3.405707 2.150000 1.088467 2.173315 3.399675 36 H 3.974896 4.926848 4.955474 4.000812 2.758985 37 H 7.505854 8.790954 9.503090 9.045705 7.841023 38 H 9.203756 10.411837 10.948511 10.355303 9.177179 39 H 11.295131 12.418386 12.802304 12.113710 10.995067 40 H 10.133844 10.976585 10.892349 9.957196 9.043810 41 H 7.706081 8.614605 8.613103 7.698342 6.691139 42 H 4.051621 4.994905 5.070319 4.139679 2.911822 43 H 4.385927 5.604334 6.079639 5.419550 4.147584 21 22 23 24 25 21 C 0.000000 22 C 1.381749 0.000000 23 C 3.799446 2.434898 0.000000 24 C 3.532995 2.226264 1.398888 0.000000 25 C 4.806373 3.601318 2.542293 1.465692 0.000000 26 C 6.024759 4.727667 3.003447 2.502799 1.402887 27 C 7.224031 5.984573 4.386994 3.771426 2.423004 28 C 7.425199 6.334393 5.207741 4.265390 2.799836 29 C 6.479820 5.549110 4.961832 3.755617 2.423153 30 C 5.114387 4.166437 3.791075 2.479748 1.403844 31 C 8.800776 7.743342 6.606158 5.689697 4.224152 32 H 6.534763 7.741826 9.779217 9.933919 11.268530 33 H 4.658840 5.266656 6.570619 7.189909 8.629733 34 H 3.887707 4.674722 6.391831 6.711383 8.088688 35 H 6.148535 7.328296 9.543018 9.301075 10.396371 36 H 1.084909 2.083481 4.463304 3.870505 4.924043 37 H 4.846456 3.498557 1.081464 2.233391 2.927716 38 H 6.201066 4.837640 2.689682 2.736740 2.165592 39 H 8.158614 6.873550 5.039856 4.647796 3.407055 40 H 6.964549 6.193336 5.910292 4.625842 3.407874 41 H 4.484873 3.777063 4.068594 2.670263 2.148545 42 H 2.693243 3.819055 5.958949 5.790562 6.977162 43 H 2.783805 3.412874 5.042245 5.263801 6.577560 26 27 28 29 30 26 C 0.000000 27 C 1.384022 0.000000 28 C 2.412040 1.403857 0.000000 29 C 2.790998 2.430008 1.403986 0.000000 30 C 2.417839 2.791165 2.411901 1.383483 0.000000 31 C 3.713223 2.449152 1.424317 2.451207 3.714227 32 H 12.402132 13.649947 13.877163 12.879106 11.553343 33 H 9.469630 10.821124 11.396378 10.715469 9.349965 34 H 9.101472 10.390433 10.777373 9.942833 8.590125 35 H 11.661734 12.732126 12.676769 11.526521 10.339484 36 H 6.253480 7.326890 7.321205 6.226530 4.926796 37 H 2.862496 4.193164 5.250134 5.292118 4.309249 38 H 1.085245 2.130299 3.389265 3.876177 3.407872 39 H 2.147062 1.084473 2.158842 3.411728 3.875618 40 H 3.875752 3.411660 2.158686 1.084778 2.147161 41 H 3.396137 3.875383 3.399187 2.146310 1.084314 42 H 8.162250 9.313900 9.447466 8.448313 7.164786 43 H 7.561354 8.817245 9.207619 8.423616 7.101509 31 32 33 34 35 31 C 0.000000 32 H 15.230757 0.000000 33 H 12.809323 4.166451 0.000000 34 H 12.164847 4.979345 3.642130 0.000000 35 H 13.910887 5.387527 7.015857 4.279376 0.000000 36 H 8.634890 6.727994 5.461183 4.500468 5.949244 37 H 6.575220 10.618470 7.170693 7.160306 10.498578 38 H 4.577418 12.395552 9.183170 9.003669 11.905707 39 H 2.670976 14.531842 11.530577 11.205020 13.705665 40 H 2.673533 13.227493 11.355442 10.461467 11.663525 41 H 4.594485 10.811036 8.933663 8.030302 9.460055 42 H 10.766656 4.608251 3.838190 4.514015 6.093821 43 H 10.579146 5.169186 2.772341 4.419869 7.150324 36 37 38 39 40 36 H 0.000000 37 H 5.541805 0.000000 38 H 6.603470 2.179146 0.000000 39 H 8.328203 4.632944 2.454571 0.000000 40 H 6.553261 6.320043 4.960900 4.305848 0.000000 41 H 4.116768 4.797767 4.300170 4.959853 2.480865 42 H 2.738101 6.916155 8.317306 10.236127 8.806514 43 H 3.399746 5.847014 7.496456 9.625009 8.979739 41 42 43 41 H 0.000000 42 H 6.451030 0.000000 43 H 6.620063 1.781225 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): 0.3429515 0.0570177 0.0543351 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 2808.9565138936 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ 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-31113.chk" B after Tr= -0.050758 0.018725 -0.010621 Rot= 0.999999 -0.000271 -0.000209 0.001520 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= 37065675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1637. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2560 369. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 1449. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2799 1238. Restarting incremental Fock formation. Error on total polarization charges = 0.00900 SCF Done: E(RM06L) = -1754.61448998 A.U. after 21 cycles NFock= 21 Conv=0.26D-08 -V/T= 2.0065 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000242897 0.001279447 0.001469339 2 9 -0.000898355 -0.000771098 -0.000981858 3 9 0.000849438 0.001170466 0.002261921 4 8 -0.000295732 0.001981928 0.000541952 5 1 0.000388583 -0.000060329 0.000162449 6 7 0.000518443 -0.000961919 -0.000900957 7 7 0.000002845 0.001250189 0.001146934 8 7 -0.000103771 0.000686096 -0.002651245 9 7 -0.000208715 -0.000355055 0.001395080 10 7 -0.000027751 -0.000075221 0.000104576 11 6 -0.000494146 -0.001288883 0.001871219 12 6 -0.000132098 0.000479033 0.000137278 13 6 0.000653474 -0.000004814 0.001271804 14 6 -0.000364221 -0.002133242 -0.001372234 15 6 0.001199525 0.000507065 0.001584630 16 6 -0.000148606 -0.000325350 -0.000640205 17 6 0.000964794 0.002133521 0.000815071 18 6 -0.000625224 -0.003510549 -0.000145863 19 6 0.001046814 0.004791024 0.000530332 20 6 -0.002634783 -0.004387941 -0.002481181 21 6 0.000024416 0.000210886 0.000024015 22 6 0.000104410 -0.001232848 -0.001556835 23 6 -0.000186157 -0.001300889 -0.001733302 24 6 0.000138224 0.002067097 0.000175389 25 6 -0.000012151 0.000094320 0.000218671 26 6 0.000129612 -0.000209888 -0.000466703 27 6 -0.000138620 0.000368679 0.000511548 28 6 0.000108265 -0.000543401 -0.000286694 29 6 -0.000137702 0.000327494 0.000412761 30 6 0.000168996 -0.000640963 -0.000503236 31 6 -0.000018836 0.000295838 0.000025890 32 1 -0.000089605 -0.000055777 0.000204773 33 1 -0.000069707 0.000000282 -0.000164692 34 1 -0.000205802 0.000160692 -0.000213010 35 1 -0.000049585 -0.000024325 -0.000140196 36 1 0.000306005 0.000510506 -0.000364876 37 1 -0.000056293 -0.000056684 0.000004978 38 1 -0.000025250 0.000058545 0.000046534 39 1 -0.000005540 0.000026966 -0.000021442 40 1 0.000001651 -0.000068491 -0.000017531 41 1 -0.000020916 0.000115535 -0.000007000 42 1 -0.000069918 -0.000452886 -0.000128298 43 1 0.000171093 -0.000055056 -0.000139789 ------------------------------------------------------------------- Cartesian Forces: Max 0.004791024 RMS 0.001054099 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002785047 RMS 0.000552250 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= -4.79D-04 DEPred=-5.07D-04 R= 9.45D-01 TightC=F SS= 1.41D+00 RLast= 1.50D-01 DXNew= 5.0454D-01 4.4915D-01 Trust test= 9.45D-01 RLast= 1.50D-01 DXMaxT set to 4.49D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00228 0.00354 0.01082 0.01161 0.01220 Eigenvalues --- 0.01371 0.01395 0.01503 0.01567 0.01693 Eigenvalues --- 0.01753 0.01758 0.01800 0.01829 0.01919 Eigenvalues --- 0.02009 0.02044 0.02050 0.02093 0.02122 Eigenvalues --- 0.02131 0.02161 0.02167 0.02172 0.02172 Eigenvalues --- 0.02183 0.02209 0.02212 0.02216 0.02252 Eigenvalues --- 0.02283 0.02304 0.02393 0.02434 0.02452 Eigenvalues --- 0.02476 0.02542 0.04406 0.05505 0.05534 Eigenvalues --- 0.06995 0.07357 0.09316 0.12724 0.13730 Eigenvalues --- 0.15977 0.15989 0.15999 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16105 Eigenvalues --- 0.16689 0.17288 0.18562 0.22001 0.22004 Eigenvalues --- 0.22097 0.22970 0.23477 0.23491 0.23648 Eigenvalues --- 0.23727 0.24077 0.24487 0.24758 0.24899 Eigenvalues --- 0.24966 0.24979 0.24984 0.24998 0.24999 Eigenvalues --- 0.25000 0.26370 0.26528 0.27647 0.27758 Eigenvalues --- 0.33788 0.34220 0.34733 0.34828 0.35027 Eigenvalues --- 0.35098 0.35136 0.35156 0.35190 0.35336 Eigenvalues --- 0.35434 0.35591 0.35610 0.35798 0.36265 Eigenvalues --- 0.39521 0.41410 0.41596 0.42059 0.42278 Eigenvalues --- 0.42683 0.43618 0.44179 0.45133 0.45187 Eigenvalues --- 0.46093 0.46489 0.46668 0.46959 0.48298 Eigenvalues --- 0.48445 0.48921 0.50514 0.51265 0.51816 Eigenvalues --- 0.53128 0.53482 0.53692 0.55133 0.56107 Eigenvalues --- 0.58481 0.62258 1.22422 RFO step: Lambda=-1.28539955D-03 EMin= 2.28006593D-03 Quartic linear search produced a step of -0.03045. Iteration 1 RMS(Cart)= 0.10030624 RMS(Int)= 0.00525339 Iteration 2 RMS(Cart)= 0.00913303 RMS(Int)= 0.00004955 Iteration 3 RMS(Cart)= 0.00006920 RMS(Int)= 0.00003794 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003794 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.38348 -0.00098 0.00018 -0.01204 -0.01185 3.37162 R2 3.20265 -0.00125 0.00035 -0.01940 -0.01906 3.18359 R3 2.54530 0.00153 -0.00020 0.01176 0.01156 2.55687 R4 2.57866 0.00252 -0.00021 0.01460 0.01438 2.59305 R5 1.82794 -0.00037 0.00022 -0.01069 -0.01047 1.81747 R6 2.68485 -0.00197 0.00010 -0.00911 -0.00901 2.67584 R7 2.57215 -0.00000 -0.00003 0.00133 0.00130 2.57344 R8 2.49754 -0.00058 -0.00020 0.00829 0.00809 2.50563 R9 2.57643 -0.00141 -0.00005 -0.00067 -0.00071 2.57572 R10 2.50273 0.00020 -0.00002 0.00131 0.00128 2.50401 R11 2.55324 0.00006 0.00015 -0.00684 -0.00668 2.54655 R12 2.72500 0.00022 -0.00013 0.00637 0.00624 2.73125 R13 2.53474 0.00117 -0.00004 0.00417 0.00413 2.53888 R14 2.54293 -0.00064 0.00007 -0.00409 -0.00403 2.53890 R15 2.20871 0.00008 -0.00002 0.00103 0.00101 2.20972 R16 2.04374 -0.00022 0.00010 -0.00509 -0.00499 2.03875 R17 2.04148 -0.00008 0.00015 -0.00705 -0.00690 2.03458 R18 2.92804 0.00021 -0.00004 0.00238 0.00235 2.93039 R19 2.05739 -0.00047 0.00013 -0.00710 -0.00697 2.05042 R20 2.06552 0.00003 0.00019 -0.00839 -0.00821 2.05731 R21 2.95520 -0.00028 -0.00006 0.00178 0.00172 2.95691 R22 2.78794 -0.00034 0.00000 -0.00119 -0.00118 2.78676 R23 2.63659 0.00052 0.00005 -0.00140 -0.00137 2.63522 R24 2.63794 -0.00091 -0.00004 -0.00034 -0.00033 2.63761 R25 2.62412 -0.00009 0.00002 -0.00125 -0.00129 2.62283 R26 2.04708 -0.00016 0.00012 -0.00587 -0.00575 2.04133 R27 2.64395 -0.00114 -0.00003 -0.00120 -0.00127 2.64268 R28 2.59652 0.00204 -0.00024 0.01523 0.01501 2.61153 R29 2.05691 0.00012 0.00009 -0.00373 -0.00364 2.05326 R30 2.58208 0.00108 -0.00010 0.00656 0.00652 2.58860 R31 2.61113 -0.00025 0.00008 -0.00408 -0.00401 2.60712 R32 2.05018 0.00045 0.00010 -0.00304 -0.00295 2.04723 R33 2.64352 0.00114 -0.00016 0.00964 0.00947 2.65299 R34 2.04367 0.00005 0.00013 -0.00594 -0.00581 2.03786 R35 2.76976 -0.00008 -0.00000 -0.00021 -0.00022 2.76954 R36 2.65107 0.00001 -0.00003 0.00139 0.00136 2.65243 R37 2.65288 -0.00038 -0.00005 0.00153 0.00148 2.65436 R38 2.61542 0.00043 0.00003 -0.00049 -0.00046 2.61496 R39 2.05082 -0.00006 0.00018 -0.00820 -0.00802 2.04280 R40 2.65291 -0.00028 -0.00003 0.00092 0.00089 2.65380 R41 2.04936 -0.00003 0.00015 -0.00699 -0.00684 2.04252 R42 2.65315 -0.00001 -0.00003 0.00134 0.00131 2.65446 R43 2.69157 0.00020 0.00006 -0.00237 -0.00230 2.68927 R44 2.61440 0.00039 0.00005 -0.00152 -0.00146 2.61294 R45 2.04993 -0.00007 0.00014 -0.00670 -0.00656 2.04338 R46 2.04906 0.00007 0.00014 -0.00627 -0.00613 2.04293 A1 1.54620 0.00049 -0.00000 0.00204 0.00202 1.54823 A2 1.89159 0.00021 -0.00040 0.01950 0.01910 1.91069 A3 1.78614 -0.00137 -0.00018 0.00244 0.00226 1.78840 A4 1.77906 -0.00154 -0.00023 0.00380 0.00358 1.78264 A5 1.91238 0.00102 0.00004 0.00195 0.00197 1.91435 A6 2.10391 -0.00038 -0.00023 0.00933 0.00906 2.11298 A7 2.25766 -0.00064 0.00015 -0.00921 -0.00911 2.24855 A8 1.95297 0.00006 0.00014 -0.00578 -0.00563 1.94734 A9 2.01749 0.00165 0.00029 -0.00569 -0.00540 2.01209 A10 2.14860 -0.00077 -0.00015 0.00355 0.00340 2.15199 A11 2.11705 -0.00088 -0.00014 0.00211 0.00197 2.11903 A12 1.92956 0.00023 0.00007 -0.00245 -0.00237 1.92719 A13 2.21911 -0.00025 -0.00014 0.00527 0.00512 2.22423 A14 2.13450 0.00002 0.00007 -0.00285 -0.00279 2.13171 A15 1.94780 -0.00067 0.00010 -0.00797 -0.00787 1.93992 A16 1.88288 0.00010 -0.00016 0.00630 0.00615 1.88903 A17 1.91172 0.00012 0.00007 -0.00295 -0.00289 1.90884 A18 1.92866 0.00022 -0.00010 0.00551 0.00542 1.93408 A19 1.88235 0.00033 0.00002 0.00190 0.00190 1.88425 A20 1.91037 -0.00009 0.00008 -0.00291 -0.00283 1.90754 A21 1.81653 -0.00035 0.00002 -0.00091 -0.00088 1.81566 A22 1.94022 0.00030 -0.00015 0.01090 0.01075 1.95097 A23 1.95791 0.00042 -0.00021 0.01192 0.01171 1.96962 A24 1.89852 0.00072 -0.00002 0.00484 0.00469 1.90321 A25 1.94002 -0.00023 0.00030 -0.01698 -0.01669 1.92333 A26 1.90862 -0.00081 0.00006 -0.00949 -0.00950 1.89912 A27 2.08886 0.00115 0.00006 0.00266 0.00264 2.09150 A28 2.11561 -0.00063 -0.00017 0.00595 0.00569 2.12130 A29 2.07215 -0.00050 0.00010 -0.00635 -0.00629 2.06586 A30 2.08303 -0.00030 0.00012 -0.00751 -0.00752 2.07551 A31 2.12108 0.00045 0.00002 0.00178 0.00177 2.12285 A32 2.07733 -0.00016 -0.00018 0.00694 0.00674 2.08407 A33 2.06919 -0.00022 0.00012 -0.00623 -0.00609 2.06310 A34 2.08942 -0.00030 -0.00003 0.00038 0.00037 2.08979 A35 2.12393 0.00052 -0.00010 0.00627 0.00607 2.13000 A36 2.04867 0.00103 -0.00029 0.01779 0.01751 2.06618 A37 2.07828 -0.00060 0.00015 -0.01006 -0.00993 2.06836 A38 2.15536 -0.00043 0.00012 -0.00738 -0.00728 2.14807 A39 2.13252 -0.00279 0.00068 -0.04181 -0.04095 2.09157 A40 2.06690 -0.00131 0.00019 -0.01342 -0.01342 2.05348 A41 2.11050 -0.00068 0.00033 -0.01721 -0.01707 2.09343 A42 2.10382 0.00203 -0.00052 0.03232 0.03181 2.13563 A43 2.23480 0.00005 -0.00001 0.00081 0.00078 2.23558 A44 2.04563 -0.00053 0.00003 -0.00473 -0.00471 2.04092 A45 2.00256 0.00048 -0.00002 0.00372 0.00369 2.00625 A46 1.96798 -0.00026 -0.00011 0.00404 0.00392 1.97190 A47 2.18405 -0.00003 -0.00002 0.00052 0.00048 2.18453 A48 2.12965 0.00029 0.00013 -0.00511 -0.00500 2.12465 A49 1.95205 0.00005 -0.00004 0.00194 0.00188 1.95393 A50 2.09754 -0.00004 0.00009 -0.00405 -0.00397 2.09357 A51 2.23351 -0.00000 -0.00004 0.00222 0.00217 2.23568 A52 2.00525 -0.00033 0.00002 -0.00208 -0.00207 2.00318 A53 2.09446 0.00048 -0.00011 0.00694 0.00683 2.10130 A54 2.18347 -0.00014 0.00009 -0.00486 -0.00476 2.17870 A55 2.12027 0.00005 0.00015 -0.00646 -0.00631 2.11396 A56 2.08670 -0.00013 -0.00005 0.00186 0.00181 2.08851 A57 2.07621 0.00007 -0.00009 0.00460 0.00450 2.08071 A58 2.10804 -0.00004 0.00006 -0.00296 -0.00290 2.10514 A59 2.10255 0.00006 -0.00009 0.00452 0.00442 2.10698 A60 2.07258 -0.00002 0.00003 -0.00156 -0.00153 2.07106 A61 2.09102 -0.00005 0.00007 -0.00349 -0.00342 2.08760 A62 2.10108 0.00003 0.00006 -0.00273 -0.00267 2.09841 A63 2.09108 0.00002 -0.00014 0.00623 0.00609 2.09717 A64 2.09204 0.00008 -0.00017 0.00797 0.00780 2.09984 A65 2.09420 0.00004 0.00006 -0.00276 -0.00270 2.09150 A66 2.09695 -0.00012 0.00010 -0.00521 -0.00511 2.09184 A67 2.09133 -0.00005 0.00013 -0.00595 -0.00582 2.08551 A68 2.09023 0.00003 -0.00014 0.00659 0.00645 2.09667 A69 2.10163 0.00002 0.00002 -0.00064 -0.00062 2.10100 A70 2.10773 -0.00001 0.00000 -0.00016 -0.00016 2.10757 A71 2.07460 0.00009 -0.00014 0.00673 0.00660 2.08120 A72 2.10086 -0.00009 0.00013 -0.00657 -0.00644 2.09442 A73 3.14389 -0.00025 -0.00012 -0.00817 -0.00829 3.13561 A74 3.14206 -0.00002 -0.00002 -0.00031 -0.00033 3.14173 D1 -0.02237 0.00031 0.00030 0.00689 0.00720 -0.01516 D2 3.06088 0.00023 0.00047 -0.00393 -0.00347 3.05741 D3 0.01367 -0.00033 -0.00030 -0.00810 -0.00840 0.00528 D4 -3.14103 -0.00009 -0.00015 0.00054 0.00037 -3.14067 D5 -2.99176 -0.00046 0.00013 -0.01596 -0.01582 -3.00758 D6 -0.95087 0.00034 0.00005 -0.00557 -0.00558 -0.95645 D7 1.19235 -0.00019 -0.00013 -0.00128 -0.00135 1.19100 D8 0.00151 0.00015 0.00010 0.00174 0.00186 0.00338 D9 3.13303 0.00008 0.00010 -0.00121 -0.00111 3.13191 D10 -0.01112 -0.00014 -0.00012 0.00025 0.00011 -0.01101 D11 3.13591 -0.00006 -0.00019 0.00616 0.00595 -3.14133 D12 -0.01475 -0.00000 -0.00005 0.00279 0.00277 -0.01198 D13 -3.02387 0.00002 0.00021 -0.01112 -0.01103 -3.03490 D14 0.00824 -0.00009 -0.00003 -0.00289 -0.00294 0.00530 D15 -3.12347 -0.00003 -0.00003 -0.00001 -0.00004 -3.12351 D16 0.01715 0.00011 0.00012 -0.00205 -0.00193 0.01521 D17 -3.12957 0.00004 0.00018 -0.00759 -0.00738 -3.13695 D18 3.01109 0.00014 -0.00021 0.01543 0.01516 3.02624 D19 -0.13563 0.00007 -0.00014 0.00988 0.00970 -0.12592 D20 1.71747 0.00003 -0.00053 0.02492 0.02438 1.74185 D21 -0.40438 0.00011 -0.00035 0.01885 0.01850 -0.38588 D22 -2.48249 0.00010 -0.00040 0.02034 0.01996 -2.46253 D23 -1.26247 -0.00009 -0.00020 0.00654 0.00633 -1.25614 D24 2.89886 -0.00001 -0.00002 0.00047 0.00045 2.89931 D25 0.82076 -0.00003 -0.00007 0.00196 0.00190 0.82266 D26 0.02488 -0.00020 -0.00021 -0.00374 -0.00393 0.02095 D27 -3.06044 -0.00011 -0.00038 0.00650 0.00613 -3.05430 D28 -0.01462 -0.00007 -0.00002 -0.00257 -0.00258 -0.01720 D29 3.12974 0.00002 0.00012 -0.00309 -0.00296 3.12677 D30 1.17815 0.00022 0.00056 0.00483 0.00537 1.18353 D31 -0.89154 -0.00029 0.00072 -0.00958 -0.00886 -0.90040 D32 -2.99395 0.00039 0.00047 0.00961 0.01010 -2.98385 D33 -3.00991 0.00006 0.00035 0.01122 0.01155 -2.99835 D34 1.20359 -0.00045 0.00051 -0.00318 -0.00268 1.20091 D35 -0.89882 0.00023 0.00026 0.01600 0.01628 -0.88254 D36 -0.92239 0.00027 0.00040 0.01206 0.01245 -0.90994 D37 -2.99208 -0.00024 0.00056 -0.00235 -0.00179 -2.99386 D38 1.18870 0.00044 0.00031 0.01684 0.01717 1.20587 D39 -0.04993 -0.00062 -0.00156 -0.14889 -0.15046 -0.20039 D40 -3.06703 -0.00081 -0.00140 -0.16976 -0.17123 3.04492 D41 1.94022 -0.00046 -0.00163 -0.14126 -0.14282 1.79739 D42 -1.07688 -0.00065 -0.00146 -0.16213 -0.16360 -1.24048 D43 -2.22128 -0.00079 -0.00123 -0.16489 -0.16608 -2.38737 D44 1.04480 -0.00098 -0.00107 -0.18576 -0.18686 0.85795 D45 0.21645 -0.00017 0.00029 -0.01648 -0.01622 0.20023 D46 -2.94825 -0.00020 0.00049 -0.02725 -0.02677 -2.97501 D47 -1.80933 0.00014 0.00020 -0.01194 -0.01165 -1.82098 D48 1.30916 0.00011 0.00041 -0.02271 -0.02220 1.28696 D49 2.37742 -0.00008 -0.00001 -0.00108 -0.00116 2.37626 D50 -0.78728 -0.00011 0.00020 -0.01184 -0.01170 -0.79898 D51 -3.03907 0.00001 0.00024 -0.01378 -0.01356 -3.05263 D52 0.03846 -0.00002 -0.00031 0.00857 0.00823 0.04670 D53 -0.01887 0.00018 0.00006 0.00743 0.00738 -0.01149 D54 3.05866 0.00015 -0.00049 0.02978 0.02918 3.08784 D55 -0.00513 -0.00055 -0.00011 -0.01734 -0.01752 -0.02265 D56 3.06976 0.00018 -0.00010 0.01077 0.01060 3.08036 D57 -3.02340 -0.00085 0.00005 -0.03863 -0.03861 -3.06200 D58 0.05150 -0.00013 0.00007 -0.01052 -0.01049 0.04101 D59 3.14043 0.00004 0.00025 -0.01021 -0.00995 3.13047 D60 -0.03975 -0.00004 -0.00015 0.00256 0.00236 -0.03738 D61 0.06128 0.00005 0.00077 -0.03182 -0.03109 0.03019 D62 -3.11889 -0.00003 0.00038 -0.01905 -0.01877 -3.13767 D63 -3.11595 -0.00015 -0.00032 0.00536 0.00501 -3.11095 D64 0.06912 -0.00007 -0.00001 -0.00312 -0.00314 0.06598 D65 0.06466 -0.00007 0.00008 -0.00741 -0.00736 0.05730 D66 -3.03346 0.00001 0.00039 -0.01589 -0.01550 -3.04896 D67 -0.03159 0.00012 0.00006 0.00397 0.00403 -0.02756 D68 3.06443 0.00003 -0.00027 0.01281 0.01254 3.07697 D69 3.04721 0.00069 -0.00012 0.03407 0.03386 3.08107 D70 -0.02601 -0.00003 -0.00013 0.00504 0.00492 -0.02109 D71 0.03562 0.00010 0.00018 -0.00390 -0.00374 0.03188 D72 3.11375 -0.00000 0.00036 -0.01536 -0.01500 3.09875 D73 -3.08334 0.00015 -0.00003 0.00674 0.00672 -3.07662 D74 -0.00521 0.00004 0.00016 -0.00472 -0.00454 -0.00975 D75 -0.00286 0.00032 0.00025 0.00812 0.00837 0.00551 D76 3.13581 0.00023 0.00010 0.00868 0.00878 -3.13859 D77 -3.13007 0.00005 0.00010 -0.00131 -0.00122 -3.13129 D78 0.00860 -0.00004 -0.00006 -0.00074 -0.00081 0.00779 D79 -3.11318 -0.00002 -0.00012 0.00445 0.00433 -3.10885 D80 0.02593 -0.00001 -0.00007 0.00250 0.00244 0.02836 D81 0.03147 0.00008 0.00004 0.00387 0.00390 0.03537 D82 -3.11261 0.00008 0.00009 0.00193 0.00202 -3.11059 D83 3.14038 -0.00000 0.00006 -0.00256 -0.00250 3.13788 D84 0.00224 0.00000 0.00005 -0.00187 -0.00183 0.00041 D85 0.00126 -0.00001 0.00001 -0.00062 -0.00062 0.00064 D86 -3.13688 -0.00000 -0.00001 0.00006 0.00006 -3.13682 D87 -3.14016 -0.00001 -0.00006 0.00236 0.00231 -3.13785 D88 0.00099 0.00000 -0.00005 0.00216 0.00211 0.00310 D89 -0.00099 -0.00000 -0.00001 0.00045 0.00044 -0.00055 D90 3.14016 0.00001 0.00000 0.00025 0.00025 3.14041 D91 -0.00075 0.00001 0.00001 0.00015 0.00015 -0.00060 D92 -3.14075 0.00000 -0.00001 0.00049 0.00048 -3.14027 D93 3.13745 0.00001 0.00002 -0.00051 -0.00049 3.13695 D94 -0.00255 0.00000 0.00000 -0.00018 -0.00017 -0.00273 D95 -0.00004 -0.00000 -0.00001 0.00051 0.00050 0.00045 D96 -3.14053 -0.00000 -0.00002 0.00089 0.00087 -3.13966 D97 3.13997 0.00000 0.00000 0.00016 0.00016 3.14013 D98 -0.00052 0.00000 -0.00001 0.00054 0.00054 0.00002 D99 0.00031 -0.00001 0.00001 -0.00068 -0.00067 -0.00036 D100 -3.14087 -0.00001 -0.00000 -0.00008 -0.00008 -3.14095 D101 3.14079 -0.00001 0.00002 -0.00106 -0.00104 3.13975 D102 -0.00039 -0.00000 0.00001 -0.00046 -0.00045 -0.00084 D103 0.00022 0.00001 0.00000 0.00019 0.00020 0.00041 D104 -3.14092 -0.00000 -0.00001 0.00039 0.00038 -3.14054 D105 3.14139 0.00001 0.00002 -0.00041 -0.00039 3.14100 D106 0.00025 -0.00000 0.00000 -0.00021 -0.00020 0.00005 Item Value Threshold Converged? Maximum Force 0.002785 0.000002 NO RMS Force 0.000552 0.000001 NO Maximum Displacement 0.703324 0.000006 NO RMS Displacement 0.103904 0.000004 NO Predicted change in Energy=-7.583331D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.137721 5.352404 7.774696 2 9 0 0.270076 7.404463 0.905543 3 9 0 2.521898 10.155135 5.038180 4 8 0 2.565718 5.911073 5.040898 5 1 0 1.626583 5.703802 5.048277 6 7 0 4.955295 6.146406 1.669655 7 7 0 4.812241 8.192942 2.640721 8 7 0 4.635079 7.207163 3.565196 9 7 0 1.749797 7.743486 8.770883 10 7 0 0.160624 9.108032 16.085943 11 6 0 5.003345 7.499933 1.527610 12 6 0 4.712818 6.002984 2.965302 13 6 0 4.261186 7.519320 4.925965 14 6 0 2.740846 7.311947 5.150049 15 6 0 1.951334 8.083932 4.041404 16 6 0 1.395995 7.384295 2.970549 17 6 0 0.792607 8.097082 1.943785 18 6 0 0.685789 9.491168 1.971480 19 6 0 1.261515 10.173317 3.026485 20 6 0 1.887980 9.478179 4.026864 21 6 0 2.344302 7.837562 6.469592 22 6 0 2.053068 7.127504 7.616055 23 6 0 1.781740 5.520040 9.412782 24 6 0 1.608553 6.864691 9.777281 25 6 0 1.294565 7.331344 11.130634 26 6 0 1.182113 6.430208 12.200875 27 6 0 0.889544 6.882750 13.475414 28 6 0 0.704450 8.256852 13.698393 29 6 0 0.814533 9.168694 12.635590 30 6 0 1.107201 8.703221 11.366906 31 6 0 0.405727 8.727703 15.007695 32 1 0 5.194667 7.990252 0.585843 33 1 0 4.597023 5.082444 3.511539 34 1 0 1.458614 6.307966 2.903566 35 1 0 0.126155 9.984195 1.181351 36 1 0 2.299035 8.914786 6.575349 37 1 0 1.708700 4.645934 10.040104 38 1 0 1.325861 5.369853 12.047418 39 1 0 0.805599 6.183435 14.295265 40 1 0 0.672025 10.226168 12.810712 41 1 0 1.194802 9.397803 10.543135 42 1 0 4.544119 8.547042 5.128535 43 1 0 4.794160 6.858488 5.607482 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.408394 0.000000 3 F 5.540969 5.451200 0.000000 4 O 2.822931 4.959975 4.244289 0.000000 5 H 2.796088 4.679166 4.540490 0.961764 0.000000 6 N 6.770575 4.910993 5.773932 4.138930 4.763539 7 N 6.448210 4.925830 3.852750 4.001830 4.705375 8 N 5.234197 5.115265 3.914812 2.853034 3.675686 9 N 2.619188 8.010498 4.510572 4.235121 4.246562 10 N 9.332228 15.276082 11.345709 11.747257 11.643363 11 C 7.200678 4.774926 5.052898 4.561765 5.198433 12 C 5.494056 5.093595 5.131989 2.987739 3.735390 13 C 4.161718 5.666211 3.159942 2.339718 3.201905 14 C 3.330517 4.912138 2.853799 1.415992 1.959099 15 C 4.629628 3.622421 2.368330 2.469367 2.604663 16 C 5.268640 2.352095 3.635974 2.797317 2.682197 17 C 6.583473 1.353036 4.098940 4.185054 4.007640 18 C 7.274255 2.379786 3.635491 5.076667 4.969498 19 C 6.823082 3.626003 2.373987 4.891374 4.919093 20 C 5.579484 4.081734 1.372181 3.769859 3.918869 21 C 2.814602 5.953875 2.729767 2.408641 2.662365 22 C 1.784185 6.948866 4.003971 2.893777 2.966867 23 C 1.684681 8.843602 6.416314 4.458800 4.371127 24 C 2.564640 8.988360 5.841258 4.925330 4.869443 25 C 3.986156 10.276547 6.826283 6.381056 6.305093 26 C 4.654665 11.373895 8.183783 7.310891 7.203116 27 C 6.033083 12.595935 9.195652 8.654177 8.541065 28 C 6.751316 12.828572 9.050187 9.160743 9.066030 29 C 6.320063 11.874466 7.849128 8.447372 8.380467 30 C 5.019354 10.574860 6.645464 7.066946 7.013654 31 C 8.167541 14.164747 10.291111 10.579981 10.479718 32 H 8.245166 4.969603 5.626163 5.575112 6.154055 33 H 4.929051 5.559268 5.689373 2.674278 3.401641 34 H 5.010209 2.570413 4.526351 2.439548 2.234505 35 H 8.304943 2.598423 4.543559 6.118652 5.960383 36 H 3.762316 6.208418 1.987718 3.383482 3.618640 37 H 2.411479 9.649835 7.485441 5.227534 5.103349 38 H 4.349204 11.375223 8.570813 7.135929 7.013554 39 H 6.706935 13.455941 10.218302 9.424197 9.295744 40 H 7.159840 12.241595 7.989952 9.087141 9.034289 41 H 4.991854 9.884923 5.713079 6.656674 6.635175 42 H 4.795689 6.116093 2.585247 3.296981 4.074613 43 H 3.744566 6.547798 4.044151 2.486878 3.417536 6 7 8 9 10 6 N 0.000000 7 N 2.269745 0.000000 8 N 2.195637 1.363012 0.000000 9 N 7.953195 6.867274 5.975924 0.000000 10 N 15.478678 14.256540 13.431424 7.609045 0.000000 11 C 1.361808 1.325065 2.091194 7.944174 15.426698 12 C 1.325921 2.216112 1.347577 6.746377 14.230777 13 C 3.601422 2.445357 1.445313 4.597903 11.995154 14 C 4.286656 3.370987 2.472015 3.778735 11.378807 15 C 4.289870 3.187254 2.863213 4.745997 12.219916 16 C 3.986642 3.526107 3.297977 5.822204 13.285743 17 C 4.605242 4.080731 4.264449 6.902935 14.192324 18 C 5.432055 4.377314 4.832547 7.100590 14.129425 19 C 5.630365 4.083914 4.524292 6.256245 13.149002 20 C 5.105445 3.482029 3.594051 5.053115 12.187788 21 C 5.719850 4.569165 3.752410 2.378702 9.942673 22 C 6.689181 5.788103 4.804434 1.343516 8.901845 23 C 8.391651 7.886010 6.721770 2.314469 7.748082 24 C 8.800580 7.934630 6.918609 1.343528 6.850423 25 C 10.213479 9.230115 8.271052 2.438344 5.384936 26 C 11.190355 10.376975 9.332823 3.716424 4.827830 27 C 12.507937 11.597186 10.599372 4.859374 3.506860 28 C 12.931133 11.796192 10.919403 5.063265 2.592422 29 C 12.105035 10.808847 10.035747 4.223968 3.512294 30 C 10.741592 9.493893 8.691995 2.841365 4.830031 31 C 14.327071 13.139459 12.293504 6.455465 1.169335 32 H 2.152142 2.099965 3.130960 8.883856 16.335364 33 H 2.157061 3.237258 2.125737 6.545879 13.928482 34 H 3.711524 3.856038 3.366933 6.047389 13.538841 35 H 6.187702 5.224724 5.807325 8.078241 14.930362 36 H 6.227799 4.724252 4.175416 2.548327 9.749951 37 H 9.102539 8.772918 7.553014 3.347751 7.671963 38 H 11.021515 10.421642 9.288418 4.068112 5.625073 39 H 13.290123 12.486781 11.438851 5.817565 3.489383 40 H 12.614041 11.167100 10.502369 4.862666 3.498414 41 H 10.171113 8.774150 8.082453 2.487099 5.645902 42 H 4.230364 2.527152 2.060966 4.660540 11.815012 43 H 4.004935 3.253116 2.077934 4.478668 11.675969 11 12 13 14 15 11 C 0.000000 12 C 2.095763 0.000000 13 C 3.478505 2.519414 0.000000 14 C 4.275080 3.221052 1.550694 0.000000 15 C 3.996873 3.621345 2.537056 1.564731 0.000000 16 C 3.886956 3.592961 3.471484 2.562046 1.394497 17 C 4.273185 4.560351 4.610667 3.833041 2.396420 18 C 4.775284 5.419601 5.039904 4.367558 2.804729 19 C 4.836828 5.413587 4.432804 3.858158 2.423106 20 C 4.457042 4.602565 3.205872 2.584857 1.395761 21 C 5.622072 4.610379 2.481634 1.474690 2.472088 22 C 6.775840 5.474333 3.502269 2.566757 3.701787 23 C 8.744979 7.098905 5.502390 4.722469 5.954327 24 C 8.943446 7.535387 5.567788 4.784705 5.874038 25 C 10.295705 8.951069 6.879978 6.153007 7.159254 26 C 11.387041 9.896676 7.974407 7.274700 8.360829 27 C 12.651257 11.218461 9.212289 8.539510 9.569262 28 C 12.929864 11.676736 9.494725 8.838209 9.738688 29 C 11.988250 10.896459 8.604544 7.949309 8.736650 30 C 10.650802 9.533032 7.268766 6.576758 7.399936 31 C 14.295391 13.076481 10.861217 10.228897 11.093371 32 H 1.078861 3.137394 4.464283 5.226214 4.740136 33 H 3.153622 1.076651 2.837561 3.331785 4.036008 34 H 3.984866 3.269047 3.662224 2.774668 2.165988 35 H 5.484381 6.330087 6.098871 5.452346 3.888725 36 H 5.898709 5.228516 2.918532 2.189924 2.689255 37 H 9.563606 7.805071 6.397339 5.664414 6.918316 38 H 11.345814 9.713761 7.996964 7.303945 8.476656 39 H 13.504342 11.986116 10.075189 9.415609 10.491246 40 H 12.389556 11.449690 9.076251 8.453311 9.117377 41 H 9.969283 9.018025 6.669633 5.985518 6.676159 42 H 3.778094 3.343691 1.085034 2.185799 2.849362 43 H 4.135283 2.778420 1.088681 2.151968 3.469290 16 17 18 19 20 16 C 0.000000 17 C 1.387944 0.000000 18 C 2.437508 1.398447 0.000000 19 C 2.792822 2.388067 1.381963 0.000000 20 C 2.396288 2.728825 2.381183 1.369830 0.000000 21 C 3.653497 4.791455 5.071301 4.299206 2.977713 22 C 4.698767 5.890967 6.270373 5.564861 4.293625 23 C 6.717635 7.962754 8.505524 7.918865 6.684779 24 C 6.829844 7.971714 8.287364 7.526001 6.322634 25 C 8.160887 9.232363 9.430034 8.588081 7.444770 26 C 9.281968 10.398946 10.689075 9.908915 8.752304 27 C 10.529018 11.595796 11.797706 10.961128 9.849276 28 C 10.785463 11.756024 11.791707 10.856923 9.819922 29 C 9.845567 10.745396 10.669761 9.671813 8.680913 30 C 8.504221 9.447835 9.437821 8.470396 7.422021 31 C 12.152294 13.084843 13.061554 12.098412 11.105807 32 H 4.525916 4.607988 4.950022 5.117830 4.998872 33 H 3.979670 5.100929 6.091501 6.105562 5.189119 34 H 1.080228 2.136745 3.405703 3.872324 3.390634 35 H 3.401941 2.141649 1.086540 2.174701 3.384822 36 H 4.019013 4.938558 4.912269 3.905738 2.642188 37 H 7.587820 8.848731 9.467065 8.941073 7.716332 38 H 9.297980 10.478814 10.905019 10.220305 9.029042 39 H 11.403500 12.498851 12.760529 11.962960 10.838217 40 H 10.267871 11.074189 10.864132 9.802112 8.899103 41 H 7.838287 8.706461 8.587262 7.556845 6.553530 42 H 3.989934 4.941553 5.073961 4.223610 3.022544 43 H 4.333291 5.565000 6.085247 5.489009 4.219836 21 22 23 24 25 21 C 0.000000 22 C 1.379629 0.000000 23 C 3.788107 2.426065 0.000000 24 C 3.525423 2.222063 1.403902 0.000000 25 C 4.804531 3.601270 2.543458 1.465578 0.000000 26 C 6.014892 4.718618 2.993563 2.498886 1.403605 27 C 7.218693 5.978778 4.376982 3.767425 2.421420 28 C 7.424317 6.331590 5.197803 4.258008 2.792523 29 C 6.490889 5.558432 4.963332 3.756172 2.423052 30 C 5.124789 4.176892 3.795555 2.481623 1.404626 31 C 8.800547 7.740201 6.594359 5.681095 4.215620 32 H 6.539602 7.748410 9.780842 9.930238 11.262219 33 H 4.627689 5.244142 6.553013 7.167069 8.603161 34 H 3.980032 4.820018 6.564689 6.897854 8.292097 35 H 6.123210 7.299252 9.509264 9.263845 10.362965 36 H 1.083349 2.082773 4.454539 3.864197 4.926141 37 H 4.831048 3.486086 1.078391 2.236512 2.927830 38 H 6.183765 4.822359 2.678000 2.732760 2.165391 39 H 8.145237 6.859977 5.023104 4.639075 3.401716 40 H 6.979381 6.204310 5.909741 4.623669 3.404442 41 H 4.511037 3.802456 4.081573 2.678503 2.150665 42 H 2.672263 3.795810 5.928596 5.749669 6.932727 43 H 2.775540 3.408859 5.034523 5.247414 6.555606 26 27 28 29 30 26 C 0.000000 27 C 1.383778 0.000000 28 C 2.409845 1.404328 0.000000 29 C 2.797034 2.436488 1.404679 0.000000 30 C 2.422334 2.794154 2.407755 1.382708 0.000000 31 C 3.709380 2.446593 1.423098 2.447136 3.707831 32 H 12.387223 13.634577 13.862614 12.875197 11.551927 33 H 9.433060 10.782639 11.357860 10.688918 9.327146 34 H 9.302223 10.602745 10.995236 10.164197 8.802776 35 H 11.626512 12.702193 12.648892 11.503847 10.312559 36 H 6.250374 7.329852 7.328938 6.244577 4.942089 37 H 2.851290 4.180396 5.237397 5.290694 4.310890 38 H 1.081001 2.125653 3.383287 3.877963 3.409141 39 H 2.142225 1.080853 2.159988 3.415607 3.874993 40 H 3.878325 3.415786 2.160378 1.081308 2.143204 41 H 3.399247 3.875169 3.390850 2.139033 1.081072 42 H 8.111847 9.262622 9.395197 8.405482 7.124188 43 H 7.530148 8.783562 9.173003 8.400523 7.082914 31 32 33 34 35 31 C 0.000000 32 H 15.214059 0.000000 33 H 12.767790 4.168000 0.000000 34 H 12.388448 4.707442 3.423616 0.000000 35 H 13.886134 5.479073 7.031757 4.272719 0.000000 36 H 8.644308 6.716668 5.417981 4.580809 5.912720 37 H 6.560148 10.616943 7.152280 7.331785 10.463220 38 H 4.570016 12.377473 9.145727 9.192808 11.866038 39 H 2.672220 14.507817 11.483719 11.411080 13.670485 40 H 2.672647 13.225015 11.328642 10.682817 11.644680 41 H 4.583008 10.822559 8.924168 8.244981 9.440808 42 H 10.712456 4.622692 3.823731 4.414101 6.096235 43 H 10.541172 5.163153 2.754301 4.328984 7.151989 36 37 38 39 40 36 H 0.000000 37 H 5.529567 0.000000 38 H 6.592204 2.167933 0.000000 39 H 8.323925 4.613663 2.446508 0.000000 40 H 6.576218 6.315851 4.959225 4.308762 0.000000 41 H 4.146801 4.805974 4.301676 4.956018 2.470099 42 H 2.696091 6.883440 8.265752 10.178020 8.765182 43 H 3.375022 5.836402 7.464443 9.583417 8.956550 41 42 43 41 H 0.000000 42 H 6.423364 0.000000 43 H 6.615449 1.772887 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): 0.3496723 0.0572497 0.0542234 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 2810.3025247595 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ 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-31113.chk" B after Tr= 0.032366 -0.007595 0.003568 Rot= 0.999999 -0.000170 0.000033 -0.001661 Ang= -0.19 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36939243. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 2657. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 2827 1314. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 224. Iteration 1 A^-1*A deviation from orthogonality is 2.15D-15 for 1942 1830. Rare condition: small coef for last iteration: 0.000D+00 Restarting incremental Fock formation. Error on total polarization charges = 0.00897 SCF Done: E(RM06L) = -1754.61239643 A.U. after 23 cycles NFock= 23 Conv=0.49D-08 -V/T= 2.0064 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000641200 -0.000657094 -0.002267032 2 9 -0.000218941 0.001495864 0.001580812 3 9 0.003397688 0.004840628 -0.003499993 4 8 0.005013210 0.000969448 -0.000333318 5 1 -0.005478073 0.000423646 -0.001000257 6 7 -0.000153875 -0.001928822 0.001209277 7 7 -0.000819141 0.003453057 0.001934907 8 7 0.000931722 0.003011523 -0.000968721 9 7 -0.000329608 -0.001656187 0.001681535 10 7 0.000226243 -0.000115363 -0.001097492 11 6 -0.001115960 -0.004478347 0.006849522 12 6 0.001762170 0.001981327 -0.006375983 13 6 -0.002065255 -0.000683961 -0.004641312 14 6 -0.002239099 0.002494902 0.000221476 15 6 0.000535790 0.001577855 0.001344306 16 6 -0.000595602 0.001177471 0.000351535 17 6 0.000503477 0.000618426 -0.001794679 18 6 0.001369220 -0.001766374 0.000912269 19 6 -0.001034595 -0.002891774 -0.001238852 20 6 -0.000112018 -0.001309392 -0.000137543 21 6 -0.000501909 -0.003723588 0.004145465 22 6 0.001576334 0.001018854 -0.002411827 23 6 -0.000559673 0.002084010 0.001454350 24 6 -0.000210643 0.000028342 0.000394125 25 6 0.000144872 -0.000306163 -0.000442902 26 6 -0.000366473 0.003738837 -0.000082368 27 6 0.000157609 0.002732810 -0.002243317 28 6 -0.000140114 0.000382405 0.000458064 29 6 0.000409720 -0.004021986 0.000160123 30 6 0.000106641 -0.002364299 0.000550554 31 6 -0.000563202 0.000221911 0.002625192 32 1 0.000137783 0.000669571 -0.001322939 33 1 -0.000434374 -0.002512367 0.000441612 34 1 0.000469688 -0.002487986 0.000135223 35 1 -0.000884001 0.000781438 -0.001226623 36 1 -0.000738881 -0.002013272 0.001380732 37 1 -0.000381334 -0.001530446 0.001716730 38 1 0.000426496 -0.002602483 -0.000723077 39 1 -0.000322580 -0.001013588 0.002231455 40 1 -0.000394869 0.002012706 0.000859492 41 1 0.000339117 0.000933614 -0.002290073 42 1 0.000110233 0.003103761 -0.000307631 43 1 0.001401006 -0.001688914 0.001767184 ------------------------------------------------------------------- Cartesian Forces: Max 0.006849522 RMS 0.001996400 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.013375770 RMS 0.002282963 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= 2.09D-03 DEPred=-7.58D-04 R=-2.76D+00 Trust test=-2.76D+00 RLast= 4.26D-01 DXMaxT set to 2.25D-01 ITU= -1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00231 0.00976 0.01097 0.01164 0.01219 Eigenvalues --- 0.01390 0.01444 0.01491 0.01570 0.01683 Eigenvalues --- 0.01753 0.01761 0.01801 0.01828 0.01922 Eigenvalues --- 0.02011 0.02044 0.02050 0.02121 0.02126 Eigenvalues --- 0.02130 0.02164 0.02171 0.02172 0.02180 Eigenvalues --- 0.02196 0.02208 0.02209 0.02212 0.02261 Eigenvalues --- 0.02283 0.02321 0.02420 0.02440 0.02474 Eigenvalues --- 0.02517 0.03095 0.04449 0.05509 0.06563 Eigenvalues --- 0.06976 0.07374 0.09257 0.12663 0.13519 Eigenvalues --- 0.15989 0.15993 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16007 0.16102 Eigenvalues --- 0.16527 0.17594 0.18969 0.22003 0.22041 Eigenvalues --- 0.22125 0.22972 0.23479 0.23523 0.23647 Eigenvalues --- 0.23722 0.24077 0.24659 0.24860 0.24954 Eigenvalues --- 0.24963 0.24991 0.24997 0.25000 0.25000 Eigenvalues --- 0.26362 0.26399 0.26712 0.27746 0.32525 Eigenvalues --- 0.34192 0.34360 0.34760 0.34840 0.35039 Eigenvalues --- 0.35136 0.35148 0.35170 0.35304 0.35407 Eigenvalues --- 0.35588 0.35605 0.35740 0.36263 0.37651 Eigenvalues --- 0.39529 0.41385 0.41495 0.41807 0.42310 Eigenvalues --- 0.43494 0.43890 0.44220 0.45131 0.45321 Eigenvalues --- 0.46096 0.46405 0.46667 0.46943 0.48179 Eigenvalues --- 0.48458 0.48747 0.50438 0.51239 0.51754 Eigenvalues --- 0.53134 0.53645 0.53862 0.55058 0.56177 Eigenvalues --- 0.58530 0.62366 1.22441 RFO step: Lambda=-3.17282761D-04 EMin= 2.31175542D-03 Quartic linear search produced a step of -0.79584. Iteration 1 RMS(Cart)= 0.08659913 RMS(Int)= 0.00360758 Iteration 2 RMS(Cart)= 0.00598321 RMS(Int)= 0.00002425 Iteration 3 RMS(Cart)= 0.00002633 RMS(Int)= 0.00002040 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002040 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.37162 0.00102 0.00943 -0.00494 0.00449 3.37611 R2 3.18359 0.00331 0.01517 -0.00554 0.00963 3.19322 R3 2.55687 -0.00189 -0.00920 0.00424 -0.00496 2.55191 R4 2.59305 0.00138 -0.01145 0.00779 -0.00366 2.58939 R5 1.81747 0.00525 0.00834 -0.00102 0.00731 1.82478 R6 2.67584 -0.00122 0.00717 -0.00651 0.00067 2.67650 R7 2.57344 -0.00069 -0.00103 0.00001 -0.00102 2.57243 R8 2.50563 -0.00491 -0.00644 -0.00044 -0.00688 2.49875 R9 2.57572 -0.00292 0.00056 -0.00347 -0.00291 2.57281 R10 2.50401 0.00000 -0.00102 0.00055 -0.00046 2.50355 R11 2.54655 0.00309 0.00532 -0.00029 0.00502 2.55157 R12 2.73125 -0.00163 -0.00497 0.00109 -0.00388 2.72737 R13 2.53888 0.00131 -0.00329 0.00317 -0.00012 2.53875 R14 2.53890 -0.00003 0.00320 -0.00188 0.00133 2.54023 R15 2.20972 -0.00110 -0.00081 0.00011 -0.00070 2.20902 R16 2.03875 0.00149 0.00397 -0.00082 0.00315 2.04190 R17 2.03458 0.00242 0.00549 -0.00043 0.00506 2.03963 R18 2.93039 0.00009 -0.00187 0.00125 -0.00062 2.92977 R19 2.05042 0.00291 0.00555 -0.00104 0.00451 2.05493 R20 2.05731 0.00282 0.00653 -0.00020 0.00634 2.06364 R21 2.95691 0.00181 -0.00137 0.00095 -0.00042 2.95650 R22 2.78676 0.00314 0.00094 0.00076 0.00171 2.78847 R23 2.63522 0.00167 0.00109 0.00130 0.00242 2.63763 R24 2.63761 0.00316 0.00027 -0.00011 0.00014 2.63775 R25 2.62283 -0.00019 0.00103 -0.00073 0.00034 2.62317 R26 2.04133 0.00250 0.00457 -0.00028 0.00429 2.04563 R27 2.64268 -0.00356 0.00101 -0.00408 -0.00305 2.63963 R28 2.61153 -0.00180 -0.01195 0.00608 -0.00589 2.60564 R29 2.05326 0.00170 0.00290 0.00041 0.00331 2.05657 R30 2.58860 0.00070 -0.00519 0.00366 -0.00157 2.58704 R31 2.60712 0.00090 0.00319 -0.00099 0.00219 2.60931 R32 2.04723 -0.00184 0.00235 -0.00072 0.00162 2.04886 R33 2.65299 -0.00080 -0.00754 0.00382 -0.00372 2.64927 R34 2.03786 0.00227 0.00462 0.00004 0.00467 2.04253 R35 2.76954 -0.00013 0.00017 -0.00031 -0.00014 2.76941 R36 2.65243 -0.00061 -0.00108 0.00006 -0.00102 2.65141 R37 2.65436 -0.00158 -0.00118 -0.00104 -0.00222 2.65214 R38 2.61496 0.00132 0.00037 0.00117 0.00154 2.61650 R39 2.04280 0.00271 0.00638 -0.00047 0.00591 2.04871 R40 2.65380 -0.00111 -0.00071 -0.00079 -0.00150 2.65229 R41 2.04252 0.00237 0.00544 -0.00031 0.00513 2.04765 R42 2.65446 -0.00061 -0.00104 0.00002 -0.00102 2.65344 R43 2.68927 0.00151 0.00183 0.00058 0.00242 2.69168 R44 2.61294 0.00163 0.00117 0.00099 0.00215 2.61509 R45 2.04338 0.00216 0.00522 -0.00047 0.00475 2.04812 R46 2.04293 0.00237 0.00488 0.00009 0.00497 2.04790 A1 1.54823 0.00061 -0.00161 0.00252 0.00087 1.54910 A2 1.91069 -0.00273 -0.01520 0.00219 -0.01301 1.89768 A3 1.78840 -0.00240 -0.00180 -0.00631 -0.00811 1.78029 A4 1.78264 -0.00386 -0.00285 -0.00764 -0.01049 1.77215 A5 1.91435 0.00132 -0.00157 0.00487 0.00330 1.91766 A6 2.11298 -0.00260 -0.00721 -0.00100 -0.00818 2.10479 A7 2.24855 0.00128 0.00725 -0.00300 0.00429 2.25284 A8 1.94734 0.00201 0.00448 0.00079 0.00525 1.95258 A9 2.01209 0.00426 0.00430 0.00834 0.01264 2.02473 A10 2.15199 -0.00214 -0.00270 -0.00374 -0.00645 2.14554 A11 2.11903 -0.00212 -0.00157 -0.00462 -0.00619 2.11284 A12 1.92719 0.00068 0.00189 0.00071 0.00259 1.92977 A13 2.22423 -0.00122 -0.00407 -0.00123 -0.00529 2.21894 A14 2.13171 0.00054 0.00222 0.00048 0.00271 2.13443 A15 1.93992 0.00237 0.00627 -0.00251 0.00375 1.94367 A16 1.88903 -0.00112 -0.00490 -0.00187 -0.00678 1.88225 A17 1.90884 -0.00045 0.00230 0.00047 0.00276 1.91160 A18 1.93408 -0.00122 -0.00431 -0.00043 -0.00475 1.92933 A19 1.88425 -0.00021 -0.00151 0.00372 0.00222 1.88647 A20 1.90754 0.00063 0.00225 0.00067 0.00294 1.91048 A21 1.81566 0.00422 0.00070 0.00054 0.00124 1.81689 A22 1.95097 -0.00384 -0.00855 -0.00247 -0.01099 1.93998 A23 1.96962 -0.00477 -0.00932 -0.00334 -0.01262 1.95700 A24 1.90321 -0.00442 -0.00374 0.00150 -0.00226 1.90096 A25 1.92333 -0.00052 0.01328 -0.00375 0.00950 1.93283 A26 1.89912 0.00884 0.00756 0.00716 0.01471 1.91383 A27 2.09150 -0.01120 -0.00210 -0.00502 -0.00711 2.08440 A28 2.12130 0.01338 -0.00453 0.00996 0.00545 2.12674 A29 2.06586 -0.00229 0.00500 -0.00489 0.00012 2.06599 A30 2.07551 0.00238 0.00599 -0.00114 0.00494 2.08044 A31 2.12285 -0.00160 -0.00141 0.00116 -0.00023 2.12262 A32 2.08407 -0.00076 -0.00536 0.00034 -0.00500 2.07907 A33 2.06310 0.00097 0.00485 -0.00107 0.00373 2.06684 A34 2.08979 -0.00076 -0.00029 -0.00121 -0.00154 2.08825 A35 2.13000 -0.00023 -0.00483 0.00217 -0.00263 2.12737 A36 2.06618 -0.00088 -0.01394 0.00674 -0.00719 2.05898 A37 2.06836 0.00046 0.00790 -0.00405 0.00386 2.07221 A38 2.14807 0.00043 0.00579 -0.00261 0.00319 2.15127 A39 2.09157 0.00376 0.03259 -0.01522 0.01728 2.10885 A40 2.05348 0.00738 0.01068 -0.00186 0.00887 2.06235 A41 2.09343 -0.00473 0.01359 -0.01051 0.00314 2.09656 A42 2.13563 -0.00278 -0.02532 0.01237 -0.01299 2.12265 A43 2.23558 -0.00304 -0.00062 -0.00247 -0.00308 2.23250 A44 2.04092 0.00331 0.00375 -0.00009 0.00366 2.04458 A45 2.00625 -0.00026 -0.00294 0.00247 -0.00046 2.00578 A46 1.97190 -0.00190 -0.00312 -0.00122 -0.00436 1.96754 A47 2.18453 0.00063 -0.00039 0.00040 0.00003 2.18456 A48 2.12465 0.00129 0.00398 0.00073 0.00472 2.12937 A49 1.95393 -0.00053 -0.00149 -0.00007 -0.00158 1.95234 A50 2.09357 0.00082 0.00316 -0.00007 0.00310 2.09667 A51 2.23568 -0.00028 -0.00173 0.00021 -0.00151 2.23417 A52 2.00318 -0.00019 0.00165 -0.00176 -0.00014 2.00304 A53 2.10130 -0.00067 -0.00544 0.00264 -0.00279 2.09850 A54 2.17870 0.00085 0.00379 -0.00089 0.00290 2.18160 A55 2.11396 0.00175 0.00502 0.00012 0.00514 2.11910 A56 2.08851 -0.00089 -0.00144 -0.00068 -0.00212 2.08639 A57 2.08071 -0.00086 -0.00358 0.00056 -0.00302 2.07769 A58 2.10514 0.00058 0.00231 -0.00033 0.00198 2.10713 A59 2.10698 -0.00065 -0.00352 0.00062 -0.00290 2.10408 A60 2.07106 0.00007 0.00121 -0.00030 0.00092 2.07197 A61 2.08760 0.00069 0.00272 -0.00040 0.00232 2.08993 A62 2.09841 0.00036 0.00213 0.00007 0.00219 2.10060 A63 2.09717 -0.00105 -0.00485 0.00033 -0.00452 2.09266 A64 2.09984 -0.00164 -0.00621 0.00074 -0.00547 2.09437 A65 2.09150 0.00054 0.00215 -0.00006 0.00209 2.09359 A66 2.09184 0.00111 0.00407 -0.00068 0.00338 2.09522 A67 2.08551 0.00120 0.00463 -0.00049 0.00415 2.08965 A68 2.09667 -0.00114 -0.00513 0.00041 -0.00472 2.09196 A69 2.10100 -0.00006 0.00050 0.00008 0.00057 2.10158 A70 2.10757 0.00003 0.00013 -0.00009 0.00004 2.10761 A71 2.08120 -0.00081 -0.00525 0.00105 -0.00420 2.07700 A72 2.09442 0.00078 0.00512 -0.00096 0.00416 2.09858 A73 3.13561 0.00056 0.00660 -0.00716 -0.00057 3.13504 A74 3.14173 0.00001 0.00026 -0.00089 -0.00063 3.14110 D1 -0.01516 0.00008 -0.00573 0.02005 0.01428 -0.00088 D2 3.05741 0.00049 0.00276 0.01839 0.02113 3.07855 D3 0.00528 -0.00003 0.00668 -0.02097 -0.01432 -0.00904 D4 -3.14067 -0.00012 -0.00029 -0.00649 -0.00676 3.13576 D5 -3.00758 0.00206 0.01259 -0.00066 0.01193 -2.99564 D6 -0.95645 -0.00260 0.00444 0.00022 0.00465 -0.95180 D7 1.19100 0.00255 0.00107 0.00527 0.00636 1.19736 D8 0.00338 0.00000 -0.00148 0.00532 0.00384 0.00722 D9 3.13191 0.00016 0.00089 0.00333 0.00421 3.13613 D10 -0.01101 -0.00005 -0.00009 -0.00450 -0.00455 -0.01556 D11 -3.14133 -0.00020 -0.00474 -0.00139 -0.00610 3.13576 D12 -0.01198 -0.00008 -0.00220 0.00072 -0.00150 -0.01348 D13 -3.03490 -0.00021 0.00878 -0.00611 0.00274 -3.03216 D14 0.00530 0.00006 0.00234 -0.00383 -0.00148 0.00382 D15 -3.12351 -0.00009 0.00003 -0.00188 -0.00184 -3.12535 D16 0.01521 0.00013 0.00154 0.00263 0.00418 0.01939 D17 -3.13695 0.00025 0.00588 -0.00030 0.00558 -3.13137 D18 3.02624 -0.00007 -0.01206 0.01039 -0.00163 3.02461 D19 -0.12592 0.00006 -0.00772 0.00746 -0.00023 -0.12616 D20 1.74185 -0.00067 -0.01940 0.00444 -0.01496 1.72689 D21 -0.38588 0.00009 -0.01472 0.00779 -0.00694 -0.39283 D22 -2.46253 0.00024 -0.01588 0.00780 -0.00809 -2.47062 D23 -1.25614 -0.00075 -0.00503 -0.00445 -0.00947 -1.26561 D24 2.89931 0.00001 -0.00036 -0.00110 -0.00146 2.89785 D25 0.82266 0.00016 -0.00151 -0.00109 -0.00260 0.82006 D26 0.02095 -0.00008 0.00313 -0.01309 -0.00999 0.01097 D27 -3.05430 -0.00045 -0.00488 -0.01149 -0.01639 -3.07070 D28 -0.01720 0.00004 0.00206 -0.00321 -0.00116 -0.01836 D29 3.12677 0.00013 0.00236 0.00260 0.00495 3.13172 D30 1.18353 0.00020 -0.00428 0.03047 0.02620 1.20972 D31 -0.90040 0.00453 0.00705 0.03232 0.03937 -0.86103 D32 -2.98385 -0.00326 -0.00804 0.02490 0.01686 -2.96699 D33 -2.99835 -0.00045 -0.00919 0.02614 0.01696 -2.98139 D34 1.20091 0.00388 0.00213 0.02800 0.03013 1.23104 D35 -0.88254 -0.00390 -0.01296 0.02057 0.00762 -0.87492 D36 -0.90994 -0.00053 -0.00990 0.02903 0.01912 -0.89082 D37 -2.99386 0.00380 0.00142 0.03088 0.03230 -2.96157 D38 1.20587 -0.00398 -0.01367 0.02346 0.00978 1.21565 D39 -0.20039 0.00230 0.11974 -0.00630 0.11342 -0.08698 D40 3.04492 0.00369 0.13627 -0.00658 0.12972 -3.10855 D41 1.79739 0.00263 0.11367 -0.00613 0.10749 1.90488 D42 -1.24048 0.00402 0.13020 -0.00642 0.12379 -1.11669 D43 -2.38737 0.00465 0.13218 -0.00551 0.12666 -2.26071 D44 0.85795 0.00605 0.14871 -0.00579 0.14296 1.00091 D45 0.20023 0.00148 0.01291 -0.00279 0.01014 0.21037 D46 -2.97501 0.00156 0.02130 -0.00625 0.01507 -2.95995 D47 -1.82098 -0.00052 0.00927 0.00100 0.01028 -1.81070 D48 1.28696 -0.00044 0.01767 -0.00245 0.01521 1.30217 D49 2.37626 -0.00024 0.00092 -0.00299 -0.00208 2.37419 D50 -0.79898 -0.00016 0.00931 -0.00644 0.00285 -0.79613 D51 -3.05263 -0.00049 0.01080 -0.00277 0.00797 -3.04466 D52 0.04670 0.00011 -0.00655 0.00707 0.00048 0.04717 D53 -0.01149 -0.00089 -0.00588 -0.00162 -0.00743 -0.01891 D54 3.08784 -0.00029 -0.02322 0.00822 -0.01492 3.07292 D55 -0.02265 0.00270 0.01394 0.00057 0.01454 -0.00812 D56 3.08036 -0.00122 -0.00843 0.00048 -0.00797 3.07238 D57 -3.06200 0.00461 0.03072 0.00032 0.03110 -3.03091 D58 0.04101 0.00068 0.00835 0.00023 0.00859 0.04960 D59 3.13047 0.00092 0.00792 0.00703 0.01496 -3.13775 D60 -0.03738 0.00023 -0.00188 0.00201 0.00013 -0.03725 D61 0.03019 0.00036 0.02474 -0.00261 0.02216 0.05234 D62 -3.13767 -0.00033 0.01494 -0.00763 0.00733 -3.13034 D63 -3.11095 -0.00017 -0.00398 -0.00545 -0.00942 -3.12037 D64 0.06598 -0.00049 0.00250 -0.00786 -0.00535 0.06063 D65 0.05730 0.00050 0.00586 -0.00036 0.00550 0.06280 D66 -3.04896 0.00018 0.01234 -0.00276 0.00957 -3.03938 D67 -0.02756 -0.00066 -0.00321 -0.00117 -0.00436 -0.03192 D68 3.07697 -0.00033 -0.00998 0.00134 -0.00863 3.06834 D69 3.08107 -0.00373 -0.02695 0.00129 -0.02559 3.05548 D70 -0.02109 0.00002 -0.00391 0.00118 -0.00276 -0.02385 D71 0.03188 0.00013 0.00298 0.00257 0.00556 0.03744 D72 3.09875 0.00046 0.01194 0.00071 0.01265 3.11141 D73 -3.07662 0.00000 -0.00535 0.00601 0.00066 -3.07597 D74 -0.00975 0.00032 0.00361 0.00415 0.00775 -0.00200 D75 0.00551 -0.00001 -0.00666 0.01891 0.01225 0.01777 D76 -3.13859 -0.00010 -0.00699 0.01281 0.00580 -3.13278 D77 -3.13129 0.00009 0.00097 0.00296 0.00395 -3.12734 D78 0.00779 -0.00001 0.00064 -0.00314 -0.00250 0.00529 D79 -3.10885 -0.00000 -0.00344 0.00080 -0.00264 -3.11150 D80 0.02836 0.00005 -0.00194 0.00114 -0.00080 0.02756 D81 0.03537 0.00009 -0.00311 0.00724 0.00413 0.03951 D82 -3.11059 0.00014 -0.00160 0.00757 0.00597 -3.10462 D83 3.13788 0.00006 0.00199 -0.00005 0.00194 3.13982 D84 0.00041 0.00004 0.00145 0.00009 0.00154 0.00196 D85 0.00064 0.00001 0.00049 -0.00038 0.00011 0.00075 D86 -3.13682 -0.00001 -0.00004 -0.00024 -0.00029 -3.13711 D87 -3.13785 -0.00008 -0.00183 -0.00036 -0.00219 -3.14004 D88 0.00310 -0.00004 -0.00168 0.00023 -0.00146 0.00165 D89 -0.00055 -0.00002 -0.00035 -0.00003 -0.00038 -0.00092 D90 3.14041 0.00002 -0.00020 0.00056 0.00036 3.14076 D91 -0.00060 0.00001 -0.00012 0.00045 0.00032 -0.00027 D92 -3.14027 -0.00001 -0.00038 0.00012 -0.00026 -3.14053 D93 3.13695 0.00002 0.00039 0.00031 0.00070 3.13766 D94 -0.00273 0.00000 0.00014 -0.00001 0.00012 -0.00260 D95 0.00045 -0.00002 -0.00039 -0.00010 -0.00050 -0.00004 D96 -3.13966 -0.00004 -0.00069 -0.00016 -0.00085 -3.14051 D97 3.14013 0.00000 -0.00013 0.00022 0.00009 3.14022 D98 0.00002 -0.00001 -0.00043 0.00017 -0.00026 -0.00024 D99 -0.00036 0.00002 0.00053 -0.00030 0.00023 -0.00013 D100 -3.14095 -0.00001 0.00006 -0.00035 -0.00029 -3.14124 D101 3.13975 0.00003 0.00083 -0.00025 0.00058 3.14033 D102 -0.00084 -0.00000 0.00036 -0.00030 0.00006 -0.00078 D103 0.00041 0.00001 -0.00016 0.00036 0.00021 0.00062 D104 -3.14054 -0.00003 -0.00031 -0.00023 -0.00053 -3.14107 D105 3.14100 0.00003 0.00031 0.00042 0.00073 -3.14146 D106 0.00005 -0.00000 0.00016 -0.00017 -0.00001 0.00004 Item Value Threshold Converged? Maximum Force 0.013376 0.000002 NO RMS Force 0.002283 0.000001 NO Maximum Displacement 0.557284 0.000006 NO RMS Displacement 0.088070 0.000004 NO Predicted change in Energy=-4.357859D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.184124 5.360408 7.780370 2 9 0 0.049629 7.323137 1.072317 3 9 0 2.816800 10.181737 4.801118 4 8 0 2.569137 5.934862 5.061468 5 1 0 1.620898 5.752550 5.068858 6 7 0 4.933166 6.209469 1.632934 7 7 0 4.805363 8.241903 2.654075 8 7 0 4.640885 7.233790 3.554224 9 7 0 1.778552 7.741076 8.790086 10 7 0 0.088269 9.092287 16.086298 11 6 0 4.978181 7.565932 1.527866 12 6 0 4.706278 6.041097 2.924675 13 6 0 4.284297 7.521858 4.922751 14 6 0 2.764010 7.334147 5.161761 15 6 0 1.977084 8.095283 4.044122 16 6 0 1.301603 7.366832 3.063676 17 6 0 0.702840 8.043114 2.009631 18 6 0 0.718519 9.437192 1.923367 19 6 0 1.417214 10.136794 2.884406 20 6 0 2.043085 9.483255 3.911703 21 6 0 2.374799 7.856029 6.485971 22 6 0 2.090089 7.138199 7.630628 23 6 0 1.796142 5.514643 9.417755 24 6 0 1.625704 6.855523 9.789785 25 6 0 1.295369 7.317479 11.140779 26 6 0 1.165343 6.418138 12.209833 27 6 0 0.854845 6.870419 13.481105 28 6 0 0.667942 8.243241 13.705446 29 6 0 0.796053 9.152078 12.642804 30 6 0 1.106898 8.688067 11.376667 31 6 0 0.349699 8.713553 15.011731 32 1 0 5.155205 8.077087 0.592493 33 1 0 4.591824 5.104963 3.449555 34 1 0 1.271688 6.284875 3.080272 35 1 0 0.152014 9.918520 1.128528 36 1 0 2.324936 8.933281 6.597991 37 1 0 1.710822 4.635199 10.040296 38 1 0 1.309787 5.354722 12.056134 39 1 0 0.756853 6.170604 14.302553 40 1 0 0.651571 10.211736 12.818637 41 1 0 1.208246 9.382207 10.550648 42 1 0 4.580418 8.546284 5.135704 43 1 0 4.818818 6.842426 5.589982 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.307965 0.000000 3 F 5.702756 5.452778 0.000000 4 O 2.805470 4.918186 4.262049 0.000000 5 H 2.797015 4.572524 4.595603 0.965634 0.000000 6 N 6.787423 5.040187 5.504117 4.173595 4.794317 7 N 6.438385 5.095399 3.511002 4.014808 4.708383 8 N 5.235030 5.219912 3.684077 2.872480 3.688972 9 N 2.617555 7.920089 4.790267 4.217823 4.222159 10 N 9.343873 15.117903 11.661349 11.733325 11.614076 11 C 7.194783 4.955512 4.714677 4.577142 5.205606 12 C 5.513834 5.172933 4.923014 3.023994 3.768335 13 C 4.153140 5.726932 3.040280 2.340848 3.200858 14 C 3.330018 4.908313 2.870822 1.416345 1.953659 15 C 4.634862 3.625317 2.373069 2.460271 2.581734 16 C 5.201133 2.352628 3.638436 2.765565 2.593957 17 C 6.533953 1.350410 4.103040 4.152288 3.930443 18 C 7.285098 2.375064 3.638486 5.053591 4.927981 19 C 6.882766 3.615331 2.373740 4.870600 4.902541 20 C 5.655470 4.086819 1.370245 3.766933 3.928793 21 C 2.817792 5.915914 2.905686 2.399554 2.645978 22 C 1.786563 6.870890 4.218692 2.877168 2.950056 23 C 1.689778 8.715922 6.643557 4.444249 4.358923 24 C 2.566116 8.871129 6.113036 4.908631 4.848063 25 C 3.989029 10.145236 7.121097 6.363343 6.278788 26 C 4.666567 11.229787 8.472370 7.300912 7.186380 27 C 6.045287 12.443125 9.495066 8.643168 8.520702 28 C 6.761365 12.681674 9.362821 9.146667 9.038933 29 C 6.320346 11.737903 8.163067 8.424427 8.342770 30 C 5.016681 10.447989 6.956484 7.042728 6.976382 31 C 8.179320 14.011801 10.606544 10.566682 10.451995 32 H 8.238521 5.183201 5.254542 5.590046 6.158948 33 H 4.961676 5.585973 5.545364 2.716295 3.444984 34 H 4.876279 2.569689 4.531470 2.393955 2.088012 35 H 8.315820 2.598009 4.545139 6.097543 5.919386 36 H 3.766068 6.188915 2.242616 3.378025 3.598745 37 H 2.420167 9.508377 7.709492 5.216758 5.096249 38 H 4.364248 11.229733 8.843440 7.130770 7.005504 39 H 6.725503 13.299160 10.517121 9.420064 9.283451 40 H 7.160184 12.111250 8.304802 9.063243 8.993497 41 H 4.980125 9.768363 6.023603 6.623240 6.587466 42 H 4.783961 6.207676 2.428375 3.297011 4.070402 43 H 3.733067 6.586771 3.972579 2.482754 3.418493 6 7 8 9 10 6 N 0.000000 7 N 2.278124 0.000000 8 N 2.196820 1.361474 0.000000 9 N 7.970084 6.860251 5.988701 0.000000 10 N 15.513974 14.261793 13.462288 7.610357 0.000000 11 C 1.361271 1.324821 2.080917 7.937767 15.433371 12 C 1.322279 2.219592 1.350232 6.772338 14.278098 13 C 3.600874 2.436568 1.443262 4.613360 12.029035 14 C 4.292175 3.358517 2.473239 3.781727 11.384030 15 C 4.255414 3.154820 2.842183 4.763302 12.230111 16 C 4.071212 3.634536 3.377742 5.758413 13.192348 17 C 4.625993 4.157586 4.306852 6.871896 14.129084 18 C 5.316559 4.320295 4.785356 7.152085 14.181142 19 C 5.417747 3.888858 4.389549 6.383344 13.309659 20 C 4.925752 3.279140 3.454917 5.186887 12.336731 21 C 5.727859 4.554115 3.757322 2.382787 9.945996 22 C 6.702087 5.775548 4.809654 1.343450 8.906407 23 C 8.421826 7.889279 6.740106 2.313284 7.757952 24 C 8.825583 7.934143 6.936615 1.344233 6.856595 25 C 10.240135 9.230317 8.291881 2.436936 5.391215 26 C 11.229908 10.386933 9.362919 3.717642 4.830956 27 C 12.547857 11.606556 10.630574 4.859726 3.508756 28 C 12.964333 11.800468 10.947629 5.064226 2.593329 29 C 12.124022 10.801745 10.053102 4.218966 3.515989 30 C 10.757515 9.484794 8.706010 2.835192 4.835454 31 C 14.362132 13.144849 12.323898 6.457260 1.168964 32 H 2.149375 2.097540 3.122103 8.872160 16.332864 33 H 2.153268 3.243266 2.131963 6.586718 13.995285 34 H 3.937879 4.061829 3.532218 5.914340 13.358097 35 H 6.072142 5.176099 5.765565 8.129352 14.980708 36 H 6.234887 4.710095 4.185261 2.554441 9.749662 37 H 9.140327 8.782981 7.576746 3.348744 7.684559 38 H 11.068089 10.438083 9.322531 4.072038 5.630605 39 H 13.340253 12.504709 11.477920 5.822160 3.487833 40 H 12.628149 11.155830 10.517230 4.858340 3.499726 41 H 10.171869 8.751880 8.083851 2.473487 5.655247 42 H 4.225462 2.510325 2.056058 4.674753 11.848756 43 H 4.008983 3.252425 2.080658 4.504604 11.730840 11 12 13 14 15 11 C 0.000000 12 C 2.085697 0.000000 13 C 3.465352 2.522504 0.000000 14 C 4.261629 3.232482 1.550366 0.000000 15 C 3.952005 3.594626 2.534568 1.564511 0.000000 16 C 3.989434 3.656324 3.518048 2.557668 1.395776 17 C 4.328781 4.568686 4.645946 3.832359 2.401161 18 C 4.669342 5.332757 5.037816 4.369672 2.807546 19 C 4.596740 5.253027 4.383253 3.854222 2.413744 20 C 4.239528 4.462653 3.145208 2.588637 1.395836 21 C 5.607545 4.627375 2.490283 1.475594 2.485567 22 C 6.765187 5.494914 3.506329 2.566685 3.713732 23 C 8.751201 7.134854 5.515876 4.728726 5.963922 24 C 8.944445 7.568551 5.585708 4.789929 5.888388 25 C 10.297229 8.987091 6.902125 6.156771 7.171628 26 C 11.399982 9.944574 8.002977 7.284924 8.375594 27 C 12.663553 11.267632 9.242886 8.548183 9.582085 28 C 12.935624 11.721033 9.525447 8.843896 9.750740 29 C 11.981149 10.927493 8.626975 7.946303 8.743511 30 C 10.641659 9.560239 7.287588 6.572988 7.407755 31 C 14.302256 13.123214 10.894435 10.234919 11.104913 32 H 1.080527 3.128236 4.451730 5.210373 4.691964 33 H 3.146193 1.079327 2.847149 3.352882 4.016514 34 H 4.217720 3.446744 3.741747 2.767778 2.168910 35 H 5.383868 6.245148 6.100483 5.456050 3.893041 36 H 5.883496 5.246787 2.938987 2.193803 2.710256 37 H 9.577385 7.847380 6.414424 5.673943 6.928000 38 H 11.366222 9.766822 8.026789 7.318830 8.494015 39 H 13.526241 12.044536 10.111846 9.430619 10.508509 40 H 12.377453 11.477167 9.098195 8.448115 9.122963 41 H 9.945947 9.030764 6.678040 5.971185 6.676987 42 H 3.759761 3.343718 1.087421 2.183871 2.858723 43 H 4.129122 2.785436 1.092033 2.155783 3.469119 16 17 18 19 20 16 C 0.000000 17 C 1.388122 0.000000 18 C 2.434478 1.396833 0.000000 19 C 2.778163 2.378878 1.378845 0.000000 20 C 2.397539 2.736447 2.389577 1.369002 0.000000 21 C 3.619830 4.782057 5.104968 4.369225 3.063455 22 C 4.640155 5.859944 6.303920 5.654286 4.396806 23 C 6.636980 7.903719 8.527222 8.012023 6.791721 24 C 6.753297 7.924193 8.328777 7.648167 6.452211 25 C 8.077256 9.179079 9.475580 8.725312 7.583482 26 C 9.196237 10.339177 10.729666 10.042680 8.889564 27 C 10.438815 11.532260 11.840111 11.102950 9.990610 28 C 10.696584 11.697579 11.842528 11.010988 9.967250 29 C 9.757171 10.691252 10.723509 9.827606 8.825922 30 C 8.419584 9.397903 9.490886 8.620533 7.565346 31 C 12.061335 13.024162 13.113541 12.257129 11.254805 32 H 4.632650 4.672578 4.827556 4.844361 4.762326 33 H 4.011298 5.082353 6.008324 5.976359 5.087150 34 H 1.082498 2.135712 3.403165 3.859640 3.393519 35 H 3.402567 2.144039 1.088289 2.175198 3.392885 36 H 3.999045 4.947388 4.968563 4.007882 2.756458 37 H 7.503500 8.781884 9.483056 9.031086 7.821362 38 H 9.214823 10.417680 10.940253 10.344097 9.160474 39 H 11.315480 12.434836 12.802981 12.105404 10.981704 40 H 10.182106 11.024525 10.922972 9.963973 9.044361 41 H 7.754044 8.660114 8.641344 7.706123 6.691992 42 H 4.054014 5.006108 5.101675 4.195703 2.968863 43 H 4.362113 5.585861 6.081886 5.453798 4.182738 21 22 23 24 25 21 C 0.000000 22 C 1.380790 0.000000 23 C 3.796353 2.432316 0.000000 24 C 3.532328 2.226548 1.401932 0.000000 25 C 4.808580 3.603453 2.543580 1.465506 0.000000 26 C 6.024360 4.726813 3.001651 2.501974 1.403067 27 C 7.225897 5.985450 4.385770 3.770980 2.423025 28 C 7.428601 6.336168 5.205994 4.263270 2.797896 29 C 6.486816 5.554471 4.963069 3.755291 2.423046 30 C 5.120427 4.171518 3.792494 2.479027 1.403452 31 C 8.804826 7.745410 6.604377 5.687635 4.222273 32 H 6.520169 7.733809 9.784410 9.926720 11.257960 33 H 4.658689 5.279593 6.603263 7.215320 8.655446 34 H 3.909497 4.701456 6.405623 6.743036 8.126414 35 H 6.156041 7.332369 9.529354 9.304358 10.407586 36 H 1.084208 2.084181 4.462934 3.872150 4.930288 37 H 4.842297 3.495047 1.080860 2.236032 2.928871 38 H 6.198186 4.834746 2.687594 2.736521 2.165756 39 H 8.158270 6.872287 5.037029 4.646407 3.406191 40 H 6.972914 6.199306 5.910898 4.624613 3.406818 41 H 4.495738 3.786784 4.072729 2.671576 2.149174 42 H 2.676644 3.795931 5.939613 5.766236 6.954310 43 H 2.793460 3.420188 5.054842 5.275841 6.591791 26 27 28 29 30 26 C 0.000000 27 C 1.384593 0.000000 28 C 2.411487 1.403532 0.000000 29 C 2.792538 2.431496 1.404138 0.000000 30 C 2.418710 2.792138 2.411175 1.383848 0.000000 31 C 3.712794 2.448496 1.424378 2.450173 3.713178 32 H 12.394906 13.640582 13.860472 12.859542 11.535185 33 H 9.497772 10.849601 11.420549 10.737916 9.371363 34 H 9.131153 10.425639 10.821000 9.994454 8.639020 35 H 11.665112 12.742490 12.698489 11.557716 10.365818 36 H 6.258064 7.334427 7.330600 6.239000 4.937559 37 H 2.860649 4.191428 5.247751 5.292641 4.310029 38 H 1.084131 2.129519 3.387586 3.876599 3.407936 39 H 2.146535 1.083568 2.158765 3.412549 3.875688 40 H 3.876337 3.412416 2.159090 1.083820 2.146664 41 H 3.397123 3.875765 3.397341 2.144757 1.083702 42 H 8.138492 9.291617 9.425486 8.428818 7.143883 43 H 7.573000 8.830838 9.222408 8.441531 7.118319 31 32 33 34 35 31 C 0.000000 32 H 15.212245 0.000000 33 H 12.833606 4.160976 0.000000 34 H 12.210990 4.948006 3.542861 0.000000 35 H 13.936799 5.358183 6.947620 4.273916 0.000000 36 H 8.645280 6.693990 5.450454 4.527443 5.967187 37 H 6.572731 10.628798 7.208239 7.166325 10.476783 38 H 4.575922 12.394095 9.214518 9.024009 11.898793 39 H 2.671198 14.523978 11.559851 11.234666 13.710129 40 H 2.673077 13.202956 11.374727 10.518581 11.704452 41 H 4.591892 10.791046 8.953710 8.087275 9.496294 42 H 10.745365 4.603400 3.832220 4.504049 6.127908 43 H 10.594503 5.158725 2.766176 4.380826 7.151643 36 37 38 39 40 36 H 0.000000 37 H 5.540768 0.000000 38 H 6.605145 2.177647 0.000000 39 H 8.333759 4.629726 2.453120 0.000000 40 H 6.567422 6.319727 4.960367 4.306255 0.000000 41 H 4.131830 4.800743 4.300865 4.959329 2.478261 42 H 2.715741 6.898275 8.293096 10.212474 8.788460 43 H 3.406935 5.859760 7.505844 9.636379 8.998425 41 42 43 41 H 0.000000 42 H 6.433656 0.000000 43 H 6.640401 1.779420 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): 0.3464864 0.0568971 0.0542929 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 2809.5944136047 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Lowest energy guess from the checkpoint file: "/tmp/Gau-31113.chk" B after Tr= 0.049839 -0.022502 0.012911 Rot= 0.999998 0.000354 -0.000126 -0.001924 Ang= 0.22 deg. B after Tr= 0.015270 -0.014139 0.009149 Rot= 1.000000 0.000521 -0.000144 -0.000174 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 3.55D-15 for 1495. Iteration 1 A*A^-1 deviation from orthogonality is 1.82D-15 for 2293 2117. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 3019. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2304 1637. Rare condition: small coef for last iteration: 0.000D+00 Restarting incremental Fock formation. Error on total polarization charges = 0.00898 SCF Done: E(RM06L) = -1754.61463709 A.U. after 21 cycles NFock= 21 Conv=0.48D-08 -V/T= 2.0064 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.001022312 -0.000347557 -0.000674463 2 9 0.000143037 0.000352533 0.000241771 3 9 0.000640497 -0.000930432 0.000943447 4 8 0.001428104 -0.000479206 -0.000269740 5 1 -0.001306505 0.000024766 -0.000156112 6 7 -0.000627005 0.000956795 0.000477395 7 7 -0.000173584 -0.001043760 -0.000257839 8 7 0.000012232 0.000026922 0.001417917 9 7 -0.000314663 -0.000366096 0.000588588 10 7 0.000091387 0.000132205 -0.000408692 11 6 0.000502387 -0.000030051 -0.000889302 12 6 0.000656483 0.000344801 -0.000208415 13 6 -0.000507414 0.000217473 -0.001069479 14 6 -0.000384068 0.000435124 -0.000488192 15 6 0.000416263 0.000665728 0.000816306 16 6 -0.000454042 0.000215580 0.000115711 17 6 -0.000069021 0.000086638 -0.000174795 18 6 0.000299361 -0.000294644 0.000114009 19 6 -0.000351616 -0.000772962 -0.000226324 20 6 -0.000077453 -0.000510383 -0.000007165 21 6 0.000055208 -0.000034048 0.000238351 22 6 0.000885731 0.000270911 -0.000159657 23 6 0.001027517 0.000508784 0.000483534 24 6 -0.000662007 0.000226689 -0.000380951 25 6 -0.000041976 -0.000177982 -0.000130893 26 6 -0.000086648 0.000918728 0.000093385 27 6 0.000065395 0.000515815 -0.000669312 28 6 -0.000033199 0.000406731 0.000008668 29 6 0.000166081 -0.001018794 -0.000110508 30 6 -0.000049180 -0.000289123 0.000274100 31 6 -0.000194257 -0.000322610 0.000805798 32 1 0.000126021 0.000260698 -0.000582778 33 1 -0.000153550 -0.000589366 0.000269681 34 1 0.000129643 -0.000412560 -0.000279021 35 1 -0.000182415 0.000216214 -0.000295324 36 1 -0.000121135 0.000750819 -0.000196147 37 1 -0.000032661 -0.000315174 0.000437401 38 1 0.000130693 -0.000620906 -0.000163737 39 1 -0.000075546 -0.000249052 0.000505229 40 1 -0.000096579 0.000489733 0.000194154 41 1 0.000082357 0.000188021 -0.000499500 42 1 0.000053937 0.000948882 -0.000168811 43 1 0.000104501 -0.000355882 0.000441713 ------------------------------------------------------------------- Cartesian Forces: Max 0.001428104 RMS 0.000496561 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002900409 RMS 0.000477998 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= -1.47D-04 DEPred=-4.36D-04 R= 3.38D-01 Trust test= 3.38D-01 RLast= 1.55D-01 DXMaxT set to 2.25D-01 ITU= 0 -1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00254 0.00981 0.01089 0.01161 0.01215 Eigenvalues --- 0.01388 0.01465 0.01564 0.01598 0.01665 Eigenvalues --- 0.01753 0.01794 0.01800 0.01828 0.01987 Eigenvalues --- 0.02016 0.02044 0.02051 0.02122 0.02130 Eigenvalues --- 0.02142 0.02167 0.02172 0.02172 0.02181 Eigenvalues --- 0.02199 0.02209 0.02212 0.02230 0.02261 Eigenvalues --- 0.02293 0.02323 0.02441 0.02445 0.02478 Eigenvalues --- 0.02533 0.03183 0.04436 0.05497 0.06234 Eigenvalues --- 0.07153 0.07493 0.09299 0.12468 0.12910 Eigenvalues --- 0.15987 0.15992 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16004 0.16009 0.16160 Eigenvalues --- 0.16361 0.17379 0.19100 0.22003 0.22094 Eigenvalues --- 0.22192 0.22985 0.23475 0.23533 0.23658 Eigenvalues --- 0.23761 0.24098 0.24708 0.24871 0.24932 Eigenvalues --- 0.24981 0.24996 0.24998 0.25000 0.25287 Eigenvalues --- 0.26352 0.26648 0.26900 0.27747 0.34170 Eigenvalues --- 0.34213 0.34744 0.34837 0.34902 0.35039 Eigenvalues --- 0.35136 0.35159 0.35207 0.35313 0.35448 Eigenvalues --- 0.35589 0.35633 0.36248 0.36590 0.39465 Eigenvalues --- 0.39472 0.41303 0.41410 0.41737 0.42286 Eigenvalues --- 0.43442 0.44164 0.44881 0.45134 0.45386 Eigenvalues --- 0.45981 0.46668 0.46685 0.47658 0.48451 Eigenvalues --- 0.48646 0.50084 0.51204 0.51549 0.51692 Eigenvalues --- 0.53146 0.53748 0.54290 0.55002 0.56456 Eigenvalues --- 0.58486 0.62545 1.22476 RFO step: Lambda=-1.31771881D-04 EMin= 2.53780042D-03 Quartic linear search produced a step of -0.32514. Iteration 1 RMS(Cart)= 0.02847571 RMS(Int)= 0.00022592 Iteration 2 RMS(Cart)= 0.00048456 RMS(Int)= 0.00000522 Iteration 3 RMS(Cart)= 0.00000013 RMS(Int)= 0.00000522 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.37611 0.00030 0.00239 -0.00260 -0.00021 3.37591 R2 3.19322 0.00071 0.00307 -0.00274 0.00032 3.19354 R3 2.55191 -0.00043 -0.00215 0.00243 0.00028 2.55219 R4 2.58939 0.00050 -0.00349 0.00548 0.00199 2.59138 R5 1.82478 0.00128 0.00103 0.00033 0.00136 1.82614 R6 2.67650 0.00046 0.00271 -0.00334 -0.00063 2.67588 R7 2.57243 -0.00048 -0.00009 -0.00048 -0.00057 2.57186 R8 2.49875 0.00033 -0.00039 0.00044 0.00005 2.49879 R9 2.57281 0.00044 0.00118 -0.00142 -0.00024 2.57257 R10 2.50355 0.00020 -0.00027 0.00055 0.00029 2.50383 R11 2.55157 0.00000 0.00054 -0.00047 0.00007 2.55164 R12 2.72737 -0.00011 -0.00077 0.00073 -0.00004 2.72733 R13 2.53875 0.00026 -0.00130 0.00217 0.00086 2.53962 R14 2.54023 -0.00050 0.00088 -0.00176 -0.00088 2.53935 R15 2.20902 -0.00035 -0.00010 -0.00006 -0.00016 2.20886 R16 2.04190 0.00065 0.00060 0.00037 0.00097 2.04287 R17 2.03963 0.00066 0.00060 0.00050 0.00110 2.04073 R18 2.92977 0.00016 -0.00056 0.00112 0.00056 2.93033 R19 2.05493 0.00088 0.00080 0.00055 0.00135 2.05628 R20 2.06364 0.00054 0.00061 0.00042 0.00103 2.06467 R21 2.95650 -0.00181 -0.00042 -0.00337 -0.00379 2.95271 R22 2.78847 0.00050 -0.00017 0.00116 0.00099 2.78946 R23 2.63763 0.00030 -0.00034 0.00103 0.00070 2.63833 R24 2.63775 -0.00212 0.00006 -0.00282 -0.00276 2.63499 R25 2.62317 0.00017 0.00031 -0.00017 0.00015 2.62332 R26 2.04563 0.00040 0.00047 0.00023 0.00070 2.04632 R27 2.63963 -0.00020 0.00140 -0.00246 -0.00105 2.63858 R28 2.60564 -0.00013 -0.00297 0.00387 0.00091 2.60655 R29 2.05657 0.00041 0.00011 0.00072 0.00083 2.05740 R30 2.58704 -0.00003 -0.00161 0.00220 0.00058 2.58762 R31 2.60931 0.00023 0.00059 -0.00046 0.00013 2.60944 R32 2.04886 0.00073 0.00043 0.00069 0.00112 2.04998 R33 2.64927 -0.00011 -0.00187 0.00240 0.00053 2.64980 R34 2.04253 0.00051 0.00037 0.00058 0.00095 2.04348 R35 2.76941 -0.00010 0.00011 -0.00033 -0.00022 2.76918 R36 2.65141 -0.00020 -0.00011 -0.00016 -0.00027 2.65114 R37 2.65214 -0.00020 0.00024 -0.00075 -0.00051 2.65163 R38 2.61650 0.00011 -0.00035 0.00074 0.00039 2.61689 R39 2.04871 0.00065 0.00068 0.00044 0.00112 2.04983 R40 2.65229 -0.00017 0.00020 -0.00061 -0.00041 2.65188 R41 2.04765 0.00055 0.00056 0.00041 0.00097 2.04861 R42 2.65344 -0.00015 -0.00009 -0.00012 -0.00021 2.65322 R43 2.69168 0.00032 -0.00004 0.00066 0.00062 2.69230 R44 2.61509 0.00019 -0.00022 0.00070 0.00048 2.61557 R45 2.04812 0.00052 0.00059 0.00029 0.00088 2.04900 R46 2.04790 0.00051 0.00038 0.00059 0.00097 2.04887 A1 1.54910 -0.00005 -0.00094 0.00145 0.00048 1.54958 A2 1.89768 -0.00047 -0.00198 0.00039 -0.00159 1.89609 A3 1.78029 0.00082 0.00190 -0.00143 0.00047 1.78076 A4 1.77215 0.00101 0.00225 -0.00146 0.00078 1.77293 A5 1.91766 -0.00073 -0.00172 0.00113 -0.00058 1.91707 A6 2.10479 0.00045 -0.00029 0.00083 0.00055 2.10534 A7 2.25284 0.00028 0.00157 -0.00153 0.00005 2.25289 A8 1.95258 0.00038 0.00013 0.00084 0.00095 1.95353 A9 2.02473 -0.00103 -0.00235 0.00163 -0.00072 2.02401 A10 2.14554 0.00046 0.00099 -0.00072 0.00027 2.14582 A11 2.11284 0.00057 0.00137 -0.00088 0.00049 2.11333 A12 1.92977 -0.00006 -0.00007 0.00018 0.00011 1.92988 A13 2.21894 -0.00001 0.00005 -0.00051 -0.00046 2.21848 A14 2.13443 0.00008 0.00002 0.00036 0.00038 2.13481 A15 1.94367 0.00058 0.00134 -0.00035 0.00099 1.94466 A16 1.88225 -0.00017 0.00020 -0.00099 -0.00078 1.88147 A17 1.91160 -0.00016 0.00004 -0.00037 -0.00033 1.91127 A18 1.92933 -0.00021 -0.00022 -0.00058 -0.00079 1.92854 A19 1.88647 -0.00026 -0.00134 0.00110 -0.00023 1.88623 A20 1.91048 0.00022 -0.00003 0.00121 0.00118 1.91165 A21 1.81689 0.00009 -0.00012 0.00277 0.00265 1.81955 A22 1.93998 0.00035 0.00008 0.00171 0.00179 1.94177 A23 1.95700 0.00046 0.00030 0.00303 0.00334 1.96033 A24 1.90096 -0.00032 -0.00079 -0.00225 -0.00305 1.89791 A25 1.93283 0.00010 0.00234 -0.00385 -0.00152 1.93131 A26 1.91383 -0.00066 -0.00169 -0.00144 -0.00315 1.91069 A27 2.08440 0.00225 0.00145 0.00270 0.00415 2.08854 A28 2.12674 -0.00290 -0.00362 -0.00129 -0.00491 2.12183 A29 2.06599 0.00065 0.00200 -0.00157 0.00043 2.06642 A30 2.08044 -0.00057 0.00084 -0.00228 -0.00142 2.07902 A31 2.12262 0.00045 -0.00050 0.00192 0.00143 2.12405 A32 2.07907 0.00010 -0.00056 0.00041 -0.00015 2.07892 A33 2.06684 0.00019 0.00077 -0.00059 0.00017 2.06701 A34 2.08825 -0.00019 0.00038 -0.00124 -0.00086 2.08739 A35 2.12737 0.00000 -0.00112 0.00179 0.00068 2.12805 A36 2.05898 -0.00014 -0.00335 0.00433 0.00098 2.05996 A37 2.07221 0.00012 0.00197 -0.00243 -0.00046 2.07176 A38 2.15127 0.00003 0.00133 -0.00185 -0.00052 2.15075 A39 2.10885 0.00006 0.00770 -0.01023 -0.00255 2.10630 A40 2.06235 -0.00179 0.00148 -0.00582 -0.00434 2.05801 A41 2.09656 0.00179 0.00453 -0.00227 0.00227 2.09883 A42 2.12265 0.00000 -0.00612 0.00806 0.00193 2.12458 A43 2.23250 0.00094 0.00075 0.00121 0.00196 2.23446 A44 2.04458 -0.00071 0.00034 -0.00242 -0.00208 2.04250 A45 2.00578 -0.00022 -0.00105 0.00122 0.00017 2.00596 A46 1.96754 -0.00030 0.00014 -0.00112 -0.00100 1.96654 A47 2.18456 0.00066 -0.00017 0.00195 0.00179 2.18634 A48 2.12937 -0.00034 0.00009 -0.00049 -0.00040 2.12897 A49 1.95234 -0.00008 -0.00010 -0.00011 -0.00024 1.95211 A50 2.09667 0.00021 0.00028 0.00047 0.00074 2.09741 A51 2.23417 -0.00013 -0.00021 -0.00033 -0.00056 2.23361 A52 2.00304 0.00006 0.00072 -0.00098 -0.00027 2.00277 A53 2.09850 -0.00025 -0.00131 0.00122 -0.00009 2.09842 A54 2.18160 0.00020 0.00061 -0.00022 0.00039 2.18199 A55 2.11910 0.00032 0.00038 0.00052 0.00090 2.12000 A56 2.08639 -0.00017 0.00010 -0.00066 -0.00056 2.08583 A57 2.07769 -0.00015 -0.00048 0.00015 -0.00034 2.07735 A58 2.10713 0.00010 0.00030 -0.00008 0.00022 2.10735 A59 2.10408 -0.00013 -0.00050 0.00013 -0.00037 2.10372 A60 2.07197 0.00003 0.00020 -0.00005 0.00014 2.07212 A61 2.08993 0.00017 0.00036 0.00002 0.00037 2.09030 A62 2.10060 0.00006 0.00016 0.00023 0.00038 2.10098 A63 2.09266 -0.00023 -0.00051 -0.00024 -0.00076 2.09190 A64 2.09437 -0.00035 -0.00076 -0.00007 -0.00082 2.09354 A65 2.09359 0.00003 0.00020 -0.00007 0.00013 2.09372 A66 2.09522 0.00032 0.00056 0.00014 0.00070 2.09592 A67 2.08965 0.00025 0.00055 0.00010 0.00065 2.09030 A68 2.09196 -0.00024 -0.00056 -0.00022 -0.00078 2.09117 A69 2.10158 -0.00001 0.00002 0.00012 0.00014 2.10172 A70 2.10761 -0.00002 0.00004 -0.00012 -0.00008 2.10753 A71 2.07700 -0.00018 -0.00078 0.00024 -0.00054 2.07646 A72 2.09858 0.00020 0.00074 -0.00012 0.00062 2.09920 A73 3.13504 0.00057 0.00288 0.01450 0.01737 3.15241 A74 3.14110 0.00004 0.00031 0.00088 0.00119 3.14230 D1 -0.00088 -0.00058 -0.00699 -0.01066 -0.01764 -0.01852 D2 3.07855 -0.00031 -0.00574 -0.00457 -0.01031 3.06824 D3 -0.00904 0.00062 0.00738 0.01107 0.01847 0.00943 D4 3.13576 0.00015 0.00208 0.00253 0.00462 3.14037 D5 -2.99564 0.00030 0.00126 0.00458 0.00585 -2.98980 D6 -0.95180 0.00014 0.00030 0.00432 0.00463 -0.94717 D7 1.19736 -0.00012 -0.00163 0.00592 0.00429 1.20165 D8 0.00722 -0.00026 -0.00185 -0.00306 -0.00491 0.00230 D9 3.13613 -0.00006 -0.00101 0.00023 -0.00078 3.13535 D10 -0.01556 0.00024 0.00145 0.00321 0.00465 -0.01091 D11 3.13576 -0.00002 0.00005 -0.00119 -0.00114 3.13462 D12 -0.01348 0.00002 -0.00041 0.00055 0.00014 -0.01334 D13 -3.03216 0.00001 0.00269 -0.00266 0.00005 -3.03211 D14 0.00382 0.00015 0.00144 0.00159 0.00303 0.00685 D15 -3.12535 -0.00003 0.00061 -0.00163 -0.00101 -3.12636 D16 0.01939 -0.00019 -0.00073 -0.00251 -0.00324 0.01615 D17 -3.13137 0.00006 0.00059 0.00163 0.00221 -3.12916 D18 3.02461 -0.00017 -0.00440 0.00130 -0.00310 3.02151 D19 -0.12616 0.00007 -0.00308 0.00544 0.00236 -0.12380 D20 1.72689 -0.00003 -0.00306 0.00215 -0.00091 1.72598 D21 -0.39283 -0.00002 -0.00376 0.00373 -0.00002 -0.39285 D22 -2.47062 -0.00009 -0.00386 0.00306 -0.00080 -2.47141 D23 -1.26561 0.00004 0.00102 -0.00201 -0.00099 -1.26660 D24 2.89785 0.00005 0.00033 -0.00043 -0.00010 2.89775 D25 0.82006 -0.00002 0.00023 -0.00110 -0.00087 0.81919 D26 0.01097 0.00038 0.00453 0.00713 0.01164 0.02261 D27 -3.07070 0.00007 0.00334 0.00115 0.00449 -3.06621 D28 -0.01836 0.00010 0.00122 0.00148 0.00270 -0.01566 D29 3.13172 -0.00004 -0.00065 -0.00142 -0.00207 3.12965 D30 1.20972 -0.00029 -0.01027 -0.02564 -0.03591 1.17382 D31 -0.86103 -0.00060 -0.00992 -0.02802 -0.03794 -0.89896 D32 -2.96699 0.00037 -0.00877 -0.02240 -0.03116 -2.99815 D33 -2.98139 -0.00026 -0.00927 -0.02750 -0.03677 -3.01816 D34 1.23104 -0.00056 -0.00893 -0.02988 -0.03880 1.19224 D35 -0.87492 0.00040 -0.00777 -0.02426 -0.03203 -0.90695 D36 -0.89082 -0.00028 -0.01026 -0.02568 -0.03595 -0.92677 D37 -2.96157 -0.00058 -0.00992 -0.02806 -0.03798 -2.99955 D38 1.21565 0.00038 -0.00876 -0.02244 -0.03120 1.18445 D39 -0.08698 0.00005 0.01204 -0.00449 0.00756 -0.07942 D40 -3.10855 0.00007 0.01350 -0.00279 0.01071 -3.09783 D41 1.90488 0.00016 0.01149 -0.00151 0.00997 1.91485 D42 -1.11669 0.00019 0.01294 0.00018 0.01313 -1.10356 D43 -2.26071 -0.00032 0.01282 -0.00854 0.00428 -2.25643 D44 1.00091 -0.00030 0.01427 -0.00684 0.00744 1.00835 D45 0.21037 0.00002 0.00198 -0.00232 -0.00034 0.21003 D46 -2.95995 0.00010 0.00380 -0.00190 0.00190 -2.95805 D47 -1.81070 -0.00044 0.00045 -0.00519 -0.00474 -1.81544 D48 1.30217 -0.00037 0.00227 -0.00477 -0.00250 1.29967 D49 2.37419 0.00032 0.00105 0.00097 0.00202 2.37621 D50 -0.79613 0.00039 0.00288 0.00139 0.00426 -0.79187 D51 -3.04466 0.00028 0.00182 0.00192 0.00374 -3.04092 D52 0.04717 0.00008 -0.00283 0.00323 0.00040 0.04757 D53 -0.01891 0.00001 0.00001 0.00028 0.00030 -0.01861 D54 3.07292 -0.00020 -0.00464 0.00160 -0.00304 3.06988 D55 -0.00812 0.00006 0.00097 -0.00172 -0.00074 -0.00886 D56 3.07238 0.00005 -0.00085 -0.00237 -0.00321 3.06917 D57 -3.03091 -0.00003 0.00244 -0.00032 0.00212 -3.02878 D58 0.04960 -0.00004 0.00062 -0.00097 -0.00035 0.04925 D59 -3.13775 -0.00004 -0.00163 0.00232 0.00070 -3.13706 D60 -0.03725 0.00002 -0.00081 0.00107 0.00026 -0.03698 D61 0.05234 0.00015 0.00290 0.00100 0.00390 0.05624 D62 -3.13034 0.00021 0.00372 -0.00025 0.00347 -3.12687 D63 -3.12037 0.00002 0.00144 -0.00255 -0.00111 -3.12148 D64 0.06063 0.00002 0.00276 -0.00384 -0.00108 0.05955 D65 0.06280 -0.00005 0.00060 -0.00130 -0.00070 0.06210 D66 -3.03938 -0.00005 0.00193 -0.00259 -0.00067 -3.04005 D67 -0.03192 0.00001 0.00011 0.00053 0.00064 -0.03129 D68 3.06834 0.00001 -0.00127 0.00188 0.00061 3.06895 D69 3.05548 -0.00010 -0.00269 -0.00019 -0.00288 3.05260 D70 -0.02385 0.00003 -0.00070 0.00058 -0.00012 -0.02397 D71 0.03744 -0.00017 -0.00059 -0.00282 -0.00341 0.03403 D72 3.11141 0.00013 0.00076 0.00379 0.00456 3.11596 D73 -3.07597 -0.00024 -0.00240 -0.00318 -0.00558 -3.08155 D74 -0.00200 0.00007 -0.00105 0.00343 0.00239 0.00039 D75 0.01777 -0.00057 -0.00671 -0.00984 -0.01654 0.00122 D76 -3.13278 -0.00042 -0.00474 -0.00677 -0.01152 3.13889 D77 -3.12734 -0.00004 -0.00089 -0.00047 -0.00135 -3.12869 D78 0.00529 0.00011 0.00108 0.00260 0.00368 0.00897 D79 -3.11150 0.00012 -0.00055 0.00559 0.00504 -3.10646 D80 0.02756 0.00011 -0.00053 0.00543 0.00489 0.03245 D81 0.03951 -0.00004 -0.00261 0.00237 -0.00024 0.03927 D82 -3.10462 -0.00005 -0.00260 0.00221 -0.00039 -3.10501 D83 3.13982 0.00001 0.00018 0.00015 0.00033 3.14015 D84 0.00196 0.00001 0.00009 0.00030 0.00039 0.00235 D85 0.00075 0.00002 0.00017 0.00031 0.00048 0.00122 D86 -3.13711 0.00002 0.00008 0.00047 0.00054 -3.13657 D87 -3.14004 -0.00000 -0.00004 -0.00012 -0.00016 -3.14020 D88 0.00165 0.00000 -0.00021 0.00024 0.00003 0.00167 D89 -0.00092 -0.00001 -0.00002 -0.00028 -0.00030 -0.00123 D90 3.14076 -0.00001 -0.00020 0.00008 -0.00012 3.14065 D91 -0.00027 -0.00001 -0.00016 -0.00005 -0.00021 -0.00048 D92 -3.14053 -0.00001 -0.00007 -0.00007 -0.00014 -3.14067 D93 3.13766 -0.00001 -0.00007 -0.00020 -0.00027 3.13739 D94 -0.00260 -0.00001 0.00002 -0.00022 -0.00020 -0.00280 D95 -0.00004 -0.00001 0.00000 -0.00025 -0.00025 -0.00029 D96 -3.14051 -0.00001 -0.00001 -0.00020 -0.00020 -3.14071 D97 3.14022 -0.00001 -0.00008 -0.00023 -0.00031 3.13991 D98 -0.00024 -0.00001 -0.00009 -0.00018 -0.00027 -0.00051 D99 -0.00013 0.00002 0.00014 0.00028 0.00042 0.00029 D100 -3.14124 0.00000 0.00012 -0.00010 0.00002 -3.14122 D101 3.14033 0.00001 0.00015 0.00023 0.00038 3.14071 D102 -0.00078 0.00000 0.00013 -0.00014 -0.00002 -0.00079 D103 0.00062 -0.00001 -0.00013 -0.00001 -0.00014 0.00048 D104 -3.14107 -0.00001 0.00005 -0.00038 -0.00033 -3.14140 D105 -3.14146 0.00001 -0.00011 0.00036 0.00025 -3.14120 D106 0.00004 0.00000 0.00007 -0.00001 0.00006 0.00010 Item Value Threshold Converged? Maximum Force 0.002900 0.000002 NO RMS Force 0.000478 0.000001 NO Maximum Displacement 0.159122 0.000006 NO RMS Displacement 0.028485 0.000004 NO Predicted change in Energy=-1.067597D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.186113 5.358820 7.774384 2 9 0 0.029226 7.364856 1.074679 3 9 0 2.825314 10.178140 4.815602 4 8 0 2.574586 5.942657 5.046006 5 1 0 1.626481 5.755774 5.049042 6 7 0 4.956181 6.152209 1.664295 7 7 0 4.796362 8.209582 2.627926 8 7 0 4.644574 7.225180 3.555920 9 7 0 1.771170 7.736560 8.785664 10 7 0 0.078529 9.103258 16.075116 11 6 0 4.983885 7.505368 1.521368 12 6 0 4.731228 6.016511 2.960240 13 6 0 4.278620 7.545726 4.914696 14 6 0 2.760323 7.342172 5.155323 15 6 0 1.969227 8.106940 4.045944 16 6 0 1.287379 7.387315 3.062867 17 6 0 0.689725 8.074371 2.015075 18 6 0 0.712849 9.468304 1.937578 19 6 0 1.417210 10.159415 2.901309 20 6 0 2.041617 9.493929 3.922216 21 6 0 2.369723 7.857540 6.482255 22 6 0 2.089428 7.136477 7.626052 23 6 0 1.819187 5.511949 9.416895 24 6 0 1.629474 6.851193 9.786544 25 6 0 1.296907 7.311691 11.137361 26 6 0 1.183844 6.414399 12.209870 27 6 0 0.870487 6.866248 13.480819 28 6 0 0.663688 8.236547 13.701745 29 6 0 0.775318 9.143166 12.635506 30 6 0 1.089009 8.679822 11.369551 31 6 0 0.342167 8.706107 15.007856 32 1 0 5.155295 7.992883 0.571846 33 1 0 4.627765 5.093022 3.510391 34 1 0 1.253887 6.304990 3.070293 35 1 0 0.146977 9.957471 1.146478 36 1 0 2.312957 8.934927 6.595457 37 1 0 1.746368 4.632453 10.041820 38 1 0 1.344081 5.352235 12.058998 39 1 0 0.785450 6.167753 14.305502 40 1 0 0.615424 10.201509 12.808765 41 1 0 1.177465 9.372638 10.540272 42 1 0 4.558180 8.581050 5.099069 43 1 0 4.821319 6.892841 5.602407 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.318632 0.000000 3 F 5.691117 5.452264 0.000000 4 O 2.817059 4.926758 4.249150 0.000000 5 H 2.810382 4.575579 4.587921 0.966352 0.000000 6 N 6.755437 5.108136 5.538903 4.141482 4.764512 7 N 6.436324 5.084460 3.542059 3.990282 4.683067 8 N 5.227119 5.241900 3.690051 2.854834 3.673888 9 N 2.616965 7.914026 4.778486 4.224761 4.231641 10 N 9.346918 15.100913 11.639453 11.741421 11.626526 11 C 7.178816 4.976739 4.759739 4.546411 5.174719 12 C 5.485084 5.242347 4.939032 3.001163 3.751070 13 C 4.164007 5.730253 3.008575 2.343246 3.202470 14 C 3.335098 4.910302 2.856983 1.416012 1.952831 15 C 4.636859 3.625287 2.369627 2.459817 2.579081 16 C 5.207773 2.352944 3.636761 2.770700 2.592644 17 C 6.540873 1.350561 4.102382 4.157336 3.931711 18 C 7.288804 2.374116 3.639972 5.055549 4.929382 19 C 6.883587 3.615609 2.376473 4.870348 4.903937 20 C 5.653246 4.085479 1.371300 3.762777 3.926305 21 C 2.819027 5.912913 2.893178 2.402407 2.650270 22 C 1.786453 6.871469 4.206171 2.883960 2.960008 23 C 1.689949 8.730967 6.630048 4.456547 4.378896 24 C 2.566283 8.872498 6.099908 4.918473 4.862497 25 C 3.989236 10.142357 7.107545 6.372701 6.292624 26 C 4.668225 11.235167 8.457859 7.312842 7.204663 27 C 6.047033 12.444622 9.480294 8.654654 8.538123 28 C 6.762596 12.673010 9.349116 9.156161 9.052650 29 C 6.319978 11.720569 8.150126 8.430963 8.351846 30 C 5.015767 10.432481 6.943628 7.048847 6.984824 31 C 8.180928 14.001082 10.593156 10.576333 10.465749 32 H 8.223799 5.188820 5.311649 5.557121 6.123926 33 H 4.920767 5.678071 5.550751 2.701025 3.437207 34 H 4.888021 2.570134 4.529545 2.403949 2.087082 35 H 8.320745 2.596280 4.548038 6.100683 5.922262 36 H 3.767558 6.177341 2.230690 3.379782 3.601341 37 H 2.421208 9.530174 7.696241 5.230749 5.118989 38 H 4.366576 11.244321 8.828942 7.144565 7.027239 39 H 6.728428 13.306374 10.502498 9.433448 9.303715 40 H 7.159866 12.086314 8.293059 9.068438 9.000005 41 H 4.977774 9.744079 6.011330 6.625985 6.590669 42 H 4.813188 6.179504 2.373579 3.301300 4.071799 43 H 3.743663 6.609635 3.923810 2.502048 3.436004 6 7 8 9 10 6 N 0.000000 7 N 2.277478 0.000000 8 N 2.196954 1.361345 0.000000 9 N 7.960424 6.877011 5.989005 0.000000 10 N 15.497481 14.278779 13.457571 7.607168 0.000000 11 C 1.360968 1.324972 2.081595 7.946381 15.441092 12 C 1.322305 2.219062 1.350269 6.756928 14.253967 13 C 3.600845 2.436818 1.443241 4.616070 12.025873 14 C 4.292444 3.359404 2.474304 3.783297 11.381358 15 C 4.291284 3.164492 2.859215 4.758292 12.217543 16 C 4.116017 3.630188 3.397080 5.753819 13.180455 17 C 4.692590 4.154316 4.328529 6.864729 14.110879 18 C 5.392312 4.328515 4.807192 7.142497 14.156469 19 C 5.487460 3.910915 4.410684 6.373472 13.283701 20 C 4.975940 3.303537 3.472287 5.178282 12.316627 21 C 5.728058 4.568191 3.760088 2.382980 9.941044 22 C 6.688019 5.784489 4.806518 1.343907 8.904977 23 C 8.387697 7.888656 6.728225 2.312932 7.762686 24 C 8.804912 7.944823 6.931910 1.343768 6.857359 25 C 10.221235 9.244614 8.288100 2.436374 5.392178 26 C 11.203054 10.396472 9.355473 3.717291 4.836508 27 C 12.523297 11.619050 10.624320 4.859337 3.515934 28 C 12.948751 11.819865 10.945688 5.064026 2.593547 29 C 12.115812 10.825527 10.054287 4.218003 3.509704 30 C 10.748760 9.506924 8.706943 2.834001 4.831429 31 C 14.347896 13.166209 12.322771 6.457380 1.168879 32 H 2.149691 2.098393 3.123283 8.887339 16.351081 33 H 2.153556 3.243473 2.132711 6.555679 13.951697 34 H 3.963225 4.046269 3.546737 5.914595 13.354294 35 H 6.154396 5.183299 5.787850 8.119582 14.953213 36 H 6.248720 4.736532 4.195051 2.554725 9.740890 37 H 9.099201 8.778618 7.562323 3.348734 7.692233 38 H 11.033453 10.441638 9.311473 4.072116 5.639237 39 H 13.311474 12.514882 11.470157 5.822492 3.499779 40 H 12.626884 11.184700 10.521774 4.857681 3.487615 41 H 10.170192 8.778060 8.087867 2.471414 5.649312 42 H 4.225558 2.510233 2.056005 4.698039 11.866490 43 H 4.009420 3.252994 2.080817 4.488696 11.707161 11 12 13 14 15 11 C 0.000000 12 C 2.085877 0.000000 13 C 3.466079 2.522549 0.000000 14 C 4.263389 3.234228 1.550664 0.000000 15 C 3.977881 3.630054 2.530412 1.562506 0.000000 16 C 4.006784 3.708063 3.521632 2.559293 1.396144 17 C 4.359739 4.632696 4.644075 3.832056 2.400545 18 C 4.718908 5.395190 5.027351 4.366518 2.806601 19 C 4.655038 5.305642 4.367238 3.849856 2.414035 20 C 4.286652 4.500204 3.128049 2.582082 1.394377 21 C 5.618564 4.622844 2.489649 1.476117 2.481573 22 C 6.766175 5.477521 3.508774 2.568446 3.711256 23 C 8.736611 7.100913 5.518591 4.732488 5.966875 24 C 8.943889 7.544269 5.588850 4.792503 5.886154 25 C 10.300419 8.963111 6.904124 6.158513 7.167469 26 C 11.396253 9.914530 8.004817 7.287844 8.374437 27 C 12.663213 11.238770 9.244215 8.550547 9.579321 28 C 12.944509 11.698435 9.526657 8.845175 9.744523 29 C 11.996602 10.910361 8.627620 7.945877 8.733828 30 C 10.655332 9.543349 7.288686 6.572612 7.398526 31 C 14.313374 13.101253 10.895596 10.236220 11.098190 32 H 1.081039 3.128946 4.452961 5.212253 4.715230 33 H 3.146815 1.079909 2.847759 3.354373 4.054423 34 H 4.213427 3.491022 3.753699 2.773526 2.170398 35 H 5.435902 6.311597 6.089865 5.453458 3.892553 36 H 5.909642 5.251665 2.935756 2.193397 2.702541 37 H 9.556843 7.808571 6.417698 5.678778 6.933415 38 H 11.354550 9.731466 8.028946 7.322999 8.496366 39 H 13.522209 12.012786 10.113766 9.434254 10.508106 40 H 12.399917 11.465056 9.098819 8.446986 9.110819 41 H 9.965748 9.019407 6.678462 5.968744 6.663720 42 H 3.760087 3.343860 1.088138 2.184096 2.834878 43 H 4.129951 2.785161 1.092578 2.156266 3.468579 16 17 18 19 20 16 C 0.000000 17 C 1.388201 0.000000 18 C 2.434518 1.396277 0.000000 19 C 2.779837 2.379507 1.379324 0.000000 20 C 2.396911 2.734949 2.388530 1.369310 0.000000 21 C 3.617291 4.777563 5.098420 4.362234 3.056013 22 C 4.639921 5.858488 6.300090 5.649180 4.390702 23 C 6.646314 7.913825 8.533283 8.013326 6.789487 24 C 6.753687 7.923068 8.324406 7.641718 6.445483 25 C 8.074853 9.174227 9.467212 8.715306 7.574633 26 C 9.199182 10.340865 10.726983 10.036379 8.882819 27 C 10.439302 11.530633 11.833933 11.093687 9.982141 28 C 10.690927 11.687824 11.828579 10.996120 9.955847 29 C 9.745801 10.674418 10.703050 9.808128 8.811808 30 C 8.408979 9.382548 9.472345 8.602792 7.552021 31 C 12.054684 13.012772 13.097730 12.240764 11.242784 32 H 4.640332 4.693706 4.876209 4.908517 4.813845 33 H 4.077038 5.160676 6.078108 6.028846 5.121108 34 H 1.082868 2.135994 3.403281 3.861582 3.393468 35 H 3.402758 2.143619 1.088731 2.175707 3.392530 36 H 3.990753 4.935113 4.953855 3.993553 2.744508 37 H 7.517028 8.797268 9.493806 9.035626 7.821168 38 H 9.223619 10.426821 10.944571 10.342998 9.156823 39 H 11.319722 12.437803 12.800955 12.099095 10.975155 40 H 10.166304 11.001544 10.896320 9.939936 9.028036 41 H 7.737258 8.637266 8.615763 7.683114 6.675337 42 H 4.033518 4.973197 5.056562 4.145731 2.924281 43 H 4.379783 5.597770 6.078117 5.436395 4.161182 21 22 23 24 25 21 C 0.000000 22 C 1.380858 0.000000 23 C 3.796973 2.432949 0.000000 24 C 3.532567 2.227256 1.402215 0.000000 25 C 4.808211 3.603897 2.543983 1.465389 0.000000 26 C 6.024495 4.727881 3.003129 2.502376 1.402923 27 C 7.225667 5.986412 4.387440 3.771466 2.423231 28 C 7.428004 6.336950 5.207548 4.263889 2.798641 29 C 6.485172 5.554125 4.963351 3.754905 2.422972 30 C 5.118793 4.170915 3.792288 2.478286 1.403181 31 C 8.804369 7.746463 6.606291 5.688582 4.223347 32 H 6.535339 7.739173 9.773410 9.932045 11.268597 33 H 4.644706 5.249527 6.553655 7.174330 8.613232 34 H 3.911136 4.705788 6.420890 6.748883 8.129752 35 H 6.149864 7.329120 9.537230 9.300403 10.399049 36 H 1.084803 2.084829 4.463306 3.871967 4.929111 37 H 4.843579 3.496249 1.081363 2.236434 2.929256 38 H 6.199078 4.836328 2.689227 2.737220 2.165897 39 H 8.158952 6.874142 5.039561 4.647629 3.406949 40 H 6.971118 6.199001 5.911497 4.624579 3.407207 41 H 4.492716 3.784807 4.071695 2.670225 2.149019 42 H 2.688125 3.816696 5.963647 5.791558 6.979122 43 H 2.777606 3.408478 5.046779 5.262757 6.575152 26 27 28 29 30 26 C 0.000000 27 C 1.384800 0.000000 28 C 2.411737 1.403315 0.000000 29 C 2.791815 2.430632 1.404025 0.000000 30 C 2.418113 2.791819 2.411746 1.384099 0.000000 31 C 3.713364 2.448683 1.424706 2.450854 3.714260 32 H 12.397888 13.648094 13.879055 12.885621 11.558417 33 H 9.449210 10.801430 11.378021 10.701062 9.335648 34 H 9.140500 10.432691 10.821599 9.988872 8.633927 35 H 11.663065 12.736369 12.683190 11.534975 10.345580 36 H 6.256963 7.332691 7.328516 6.236175 4.935089 37 H 2.862203 4.193295 5.249452 5.293078 4.310010 38 H 1.084726 2.130281 3.388334 3.876469 3.407820 39 H 2.147377 1.084079 2.158531 3.412048 3.875880 40 H 3.876078 3.411844 2.158893 1.084285 2.147359 41 H 3.396878 3.875957 3.398468 2.145783 1.084215 42 H 8.163578 9.316295 9.449433 8.451266 7.166858 43 H 7.557691 8.813577 9.202756 8.420128 7.098126 31 32 33 34 35 31 C 0.000000 32 H 15.233951 0.000000 33 H 12.791108 4.162035 0.000000 34 H 12.210733 4.930741 3.611870 0.000000 35 H 13.919117 5.410458 7.023419 4.273983 0.000000 36 H 8.643195 6.726828 5.443914 4.523823 5.952180 37 H 6.574797 10.611016 7.153609 7.186244 10.490041 38 H 4.576904 12.387616 9.161248 9.039507 11.904804 39 H 2.670775 14.527214 11.508816 11.245807 13.708739 40 H 2.673368 13.237471 11.342631 10.508488 11.674242 41 H 4.593615 10.821107 8.924063 8.075697 9.468225 42 H 10.769144 4.604154 3.833416 4.496080 6.080808 43 H 10.574176 5.160249 2.766468 4.414039 7.148198 36 37 38 39 40 36 H 0.000000 37 H 5.541635 0.000000 38 H 6.604898 2.179204 0.000000 39 H 8.332786 4.632440 2.454367 0.000000 40 H 6.564377 6.320554 4.960700 4.305846 0.000000 41 H 4.128255 4.800152 4.300922 4.960032 2.479714 42 H 2.721292 6.923040 8.318431 10.237964 8.809689 43 H 3.383510 5.854320 7.493479 9.620699 8.975991 41 42 43 41 H 0.000000 42 H 6.454652 0.000000 43 H 6.618879 1.781190 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): 0.3436350 0.0570374 0.0542827 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 2808.6910284781 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ 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-31113.chk" B after Tr= -0.045908 0.022943 -0.012335 Rot= 0.999999 -0.000409 0.000085 0.001649 Ang= -0.19 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36981363. Iteration 1 A*A^-1 deviation from unit magnitude is 4.88D-15 for 1782. Iteration 1 A*A^-1 deviation from orthogonality is 2.47D-15 for 3390 2691. Iteration 1 A^-1*A deviation from unit magnitude is 4.88D-15 for 1782. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 3229 1113. Restarting incremental Fock formation. Error on total polarization charges = 0.00899 SCF Done: E(RM06L) = -1754.61471975 A.U. after 23 cycles NFock= 23 Conv=0.98D-09 -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 0.000483461 -0.000291790 -0.000561619 2 9 0.000271144 0.000322791 0.000306789 3 9 0.000045887 -0.000046019 0.000413082 4 8 0.000485660 -0.000261189 0.000400576 5 1 -0.000561834 -0.000001433 -0.000011467 6 7 0.000082763 0.000587245 0.000558074 7 7 0.000034618 -0.000566778 -0.000352730 8 7 -0.000306514 -0.000057075 0.001164535 9 7 0.000152824 -0.000038460 0.000219422 10 7 0.000037889 -0.000479545 -0.000020147 11 6 -0.000022484 0.000300113 -0.000856764 12 6 0.000013931 -0.000085658 -0.000272751 13 6 0.000114229 -0.000257400 -0.000372814 14 6 0.000231837 0.000641144 -0.000510485 15 6 0.000062879 -0.000384135 -0.000004484 16 6 -0.000188719 0.000151750 0.000244280 17 6 -0.000237725 -0.000370006 -0.000157072 18 6 0.000212639 0.000461701 0.000123900 19 6 -0.000155948 -0.000957474 -0.000047882 20 6 0.000002933 0.000429278 -0.000300891 21 6 -0.000200535 -0.000006391 0.000228135 22 6 -0.000386859 0.000293538 -0.000056987 23 6 -0.000434749 0.000267093 0.000282527 24 6 0.000271085 -0.000061290 -0.000334125 25 6 0.000039893 -0.000203690 -0.000026562 26 6 -0.000077241 0.000359102 0.000176084 27 6 0.000090988 0.000095997 -0.000567440 28 6 -0.000027875 -0.000375888 0.000318402 29 6 0.000054270 -0.000374340 -0.000136805 30 6 -0.000116955 0.000130541 0.000308427 31 6 -0.000061678 0.001001140 -0.000099834 32 1 0.000078142 0.000106490 -0.000235296 33 1 -0.000063849 -0.000176310 0.000096828 34 1 0.000107447 -0.000190696 -0.000156393 35 1 -0.000034648 0.000091361 -0.000077912 36 1 -0.000039085 0.000218775 -0.000036220 37 1 -0.000050053 -0.000084711 0.000147738 38 1 0.000061875 -0.000248379 -0.000082778 39 1 -0.000024643 -0.000105048 0.000174327 40 1 -0.000042346 0.000213042 0.000081204 41 1 0.000040067 0.000037670 -0.000156715 42 1 -0.000060692 0.000126904 0.000069572 43 1 0.000117970 -0.000211968 0.000122274 ------------------------------------------------------------------- Cartesian Forces: Max 0.001164535 RMS 0.000306241 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000984006 RMS 0.000200265 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= -8.27D-05 DEPred=-1.07D-04 R= 7.74D-01 TightC=F SS= 1.41D+00 RLast= 1.19D-01 DXNew= 3.7769D-01 3.5627D-01 Trust test= 7.74D-01 RLast= 1.19D-01 DXMaxT set to 3.56D-01 ITU= 1 0 -1 1 0 Eigenvalues --- 0.00297 0.00946 0.01091 0.01164 0.01201 Eigenvalues --- 0.01378 0.01448 0.01545 0.01571 0.01677 Eigenvalues --- 0.01753 0.01800 0.01828 0.01868 0.02007 Eigenvalues --- 0.02044 0.02050 0.02122 0.02129 0.02136 Eigenvalues --- 0.02163 0.02172 0.02172 0.02179 0.02199 Eigenvalues --- 0.02209 0.02212 0.02225 0.02257 0.02275 Eigenvalues --- 0.02319 0.02348 0.02443 0.02454 0.02492 Eigenvalues --- 0.02608 0.03793 0.04412 0.05491 0.06530 Eigenvalues --- 0.07093 0.07560 0.09310 0.12533 0.13205 Eigenvalues --- 0.15986 0.15992 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16001 0.16004 0.16007 0.16122 Eigenvalues --- 0.16320 0.17193 0.19001 0.22003 0.22120 Eigenvalues --- 0.22521 0.22976 0.23478 0.23543 0.23660 Eigenvalues --- 0.23754 0.24043 0.24817 0.24883 0.24935 Eigenvalues --- 0.24984 0.24997 0.24999 0.25036 0.25616 Eigenvalues --- 0.26371 0.26588 0.27642 0.27794 0.34089 Eigenvalues --- 0.34234 0.34704 0.34788 0.34837 0.35038 Eigenvalues --- 0.35138 0.35158 0.35184 0.35298 0.35415 Eigenvalues --- 0.35587 0.35631 0.35932 0.36262 0.37978 Eigenvalues --- 0.39520 0.41308 0.41410 0.41686 0.42284 Eigenvalues --- 0.43469 0.44150 0.44686 0.45150 0.45326 Eigenvalues --- 0.45981 0.46446 0.46668 0.46712 0.48435 Eigenvalues --- 0.48887 0.49044 0.50767 0.51224 0.51645 Eigenvalues --- 0.53190 0.53424 0.53755 0.54964 0.56329 Eigenvalues --- 0.58458 0.62408 1.22447 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 5 4 RFO step: Lambda=-6.43941406D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.63102 0.36898 Iteration 1 RMS(Cart)= 0.01459875 RMS(Int)= 0.00006973 Iteration 2 RMS(Cart)= 0.00012485 RMS(Int)= 0.00000289 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000289 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.37591 0.00021 0.00008 0.00034 0.00041 3.37632 R2 3.19354 0.00045 -0.00012 0.00092 0.00080 3.19434 R3 2.55219 -0.00052 -0.00010 -0.00030 -0.00041 2.55178 R4 2.59138 0.00027 -0.00074 0.00175 0.00101 2.59239 R5 1.82614 0.00055 -0.00050 0.00150 0.00099 1.82714 R6 2.67588 0.00024 0.00023 -0.00010 0.00013 2.67600 R7 2.57186 -0.00016 0.00021 -0.00058 -0.00037 2.57149 R8 2.49879 0.00019 -0.00002 0.00027 0.00025 2.49905 R9 2.57257 0.00058 0.00009 0.00054 0.00063 2.57320 R10 2.50383 -0.00001 -0.00011 0.00019 0.00009 2.50392 R11 2.55164 0.00006 -0.00003 0.00008 0.00005 2.55169 R12 2.72733 -0.00016 0.00001 -0.00024 -0.00023 2.72710 R13 2.53962 -0.00013 -0.00032 0.00045 0.00013 2.53974 R14 2.53935 -0.00029 0.00032 -0.00095 -0.00063 2.53872 R15 2.20886 -0.00019 0.00006 -0.00020 -0.00014 2.20872 R16 2.04287 0.00027 -0.00036 0.00109 0.00073 2.04360 R17 2.04073 0.00020 -0.00041 0.00105 0.00064 2.04137 R18 2.93033 -0.00004 -0.00021 0.00031 0.00010 2.93043 R19 2.05628 0.00012 -0.00050 0.00113 0.00064 2.05692 R20 2.06467 0.00026 -0.00038 0.00110 0.00072 2.06540 R21 2.95271 -0.00052 0.00140 -0.00353 -0.00213 2.95058 R22 2.78946 0.00004 -0.00036 0.00085 0.00049 2.78994 R23 2.63833 -0.00002 -0.00026 0.00045 0.00019 2.63852 R24 2.63499 -0.00015 0.00102 -0.00188 -0.00086 2.63413 R25 2.62332 0.00005 -0.00006 0.00018 0.00013 2.62345 R26 2.04632 0.00019 -0.00026 0.00079 0.00053 2.04685 R27 2.63858 0.00012 0.00039 -0.00056 -0.00017 2.63841 R28 2.60655 -0.00048 -0.00033 0.00008 -0.00025 2.60629 R29 2.05740 0.00012 -0.00031 0.00074 0.00043 2.05784 R30 2.58762 -0.00040 -0.00021 -0.00006 -0.00027 2.58735 R31 2.60944 -0.00034 -0.00005 -0.00036 -0.00041 2.60903 R32 2.04998 0.00022 -0.00042 0.00095 0.00053 2.05052 R33 2.64980 -0.00013 -0.00020 0.00023 0.00003 2.64983 R34 2.04348 0.00016 -0.00035 0.00087 0.00052 2.04400 R35 2.76918 -0.00001 0.00008 -0.00017 -0.00009 2.76909 R36 2.65114 -0.00013 0.00010 -0.00035 -0.00025 2.65089 R37 2.65163 0.00011 0.00019 -0.00018 0.00001 2.65164 R38 2.61689 -0.00014 -0.00014 0.00008 -0.00006 2.61683 R39 2.04983 0.00027 -0.00041 0.00117 0.00075 2.05059 R40 2.65188 0.00009 0.00015 -0.00015 -0.00000 2.65188 R41 2.04861 0.00020 -0.00036 0.00096 0.00060 2.04922 R42 2.65322 -0.00009 0.00008 -0.00026 -0.00018 2.65304 R43 2.69230 0.00007 -0.00023 0.00050 0.00027 2.69257 R44 2.61557 -0.00011 -0.00018 0.00017 -0.00001 2.61556 R45 2.04900 0.00023 -0.00032 0.00094 0.00062 2.04962 R46 2.04887 0.00015 -0.00036 0.00086 0.00051 2.04938 A1 1.54958 -0.00027 -0.00018 -0.00019 -0.00034 1.54924 A2 1.89609 -0.00019 0.00059 -0.00171 -0.00113 1.89496 A3 1.78076 0.00068 -0.00017 0.00201 0.00184 1.78260 A4 1.77293 0.00072 -0.00029 0.00250 0.00222 1.77514 A5 1.91707 -0.00052 0.00022 -0.00157 -0.00135 1.91572 A6 2.10534 0.00001 -0.00020 0.00037 0.00017 2.10551 A7 2.25289 0.00051 -0.00002 0.00121 0.00119 2.25408 A8 1.95353 -0.00008 -0.00035 0.00031 -0.00002 1.95351 A9 2.02401 -0.00077 0.00027 -0.00271 -0.00244 2.02157 A10 2.14582 0.00037 -0.00010 0.00124 0.00113 2.14695 A11 2.11333 0.00040 -0.00018 0.00148 0.00130 2.11462 A12 1.92988 -0.00011 -0.00004 -0.00023 -0.00027 1.92961 A13 2.21848 0.00005 0.00017 -0.00013 0.00004 2.21852 A14 2.13481 0.00006 -0.00014 0.00038 0.00024 2.13505 A15 1.94466 -0.00006 -0.00036 0.00052 0.00016 1.94481 A16 1.88147 -0.00002 0.00029 -0.00135 -0.00107 1.88040 A17 1.91127 0.00010 0.00012 0.00091 0.00103 1.91230 A18 1.92854 -0.00010 0.00029 -0.00170 -0.00141 1.92713 A19 1.88623 0.00006 0.00009 0.00060 0.00069 1.88692 A20 1.91165 0.00003 -0.00043 0.00107 0.00064 1.91229 A21 1.81955 -0.00001 -0.00098 0.00227 0.00129 1.82084 A22 1.94177 0.00019 -0.00066 0.00142 0.00076 1.94253 A23 1.96033 -0.00014 -0.00123 0.00098 -0.00025 1.96008 A24 1.89791 -0.00005 0.00113 -0.00218 -0.00105 1.89685 A25 1.93131 0.00024 0.00056 -0.00013 0.00043 1.93174 A26 1.91069 -0.00021 0.00116 -0.00226 -0.00110 1.90959 A27 2.08854 0.00048 -0.00153 0.00316 0.00163 2.09017 A28 2.12183 -0.00062 0.00181 -0.00389 -0.00208 2.11975 A29 2.06642 0.00014 -0.00016 0.00051 0.00035 2.06677 A30 2.07902 -0.00018 0.00052 -0.00122 -0.00070 2.07832 A31 2.12405 0.00016 -0.00053 0.00116 0.00064 2.12468 A32 2.07892 0.00001 0.00006 -0.00016 -0.00011 2.07881 A33 2.06701 0.00007 -0.00006 0.00022 0.00016 2.06717 A34 2.08739 -0.00009 0.00032 -0.00082 -0.00050 2.08688 A35 2.12805 0.00002 -0.00025 0.00065 0.00040 2.12845 A36 2.05996 -0.00018 -0.00036 0.00024 -0.00012 2.05984 A37 2.07176 0.00013 0.00017 0.00007 0.00024 2.07199 A38 2.15075 0.00004 0.00019 -0.00031 -0.00012 2.15063 A39 2.10630 0.00039 0.00094 -0.00102 -0.00008 2.10622 A40 2.05801 -0.00021 0.00160 -0.00300 -0.00140 2.05661 A41 2.09883 0.00040 -0.00084 0.00206 0.00123 2.10006 A42 2.12458 -0.00018 -0.00071 0.00092 0.00021 2.12479 A43 2.23446 -0.00036 -0.00072 0.00014 -0.00059 2.23387 A44 2.04250 0.00013 0.00077 -0.00080 -0.00003 2.04247 A45 2.00596 0.00023 -0.00006 0.00071 0.00065 2.00660 A46 1.96654 0.00020 0.00037 -0.00020 0.00018 1.96672 A47 2.18634 -0.00029 -0.00066 0.00047 -0.00019 2.18615 A48 2.12897 0.00009 0.00015 -0.00016 -0.00001 2.12896 A49 1.95211 -0.00001 0.00009 -0.00017 -0.00006 1.95205 A50 2.09741 0.00008 -0.00027 0.00078 0.00051 2.09792 A51 2.23361 -0.00007 0.00020 -0.00066 -0.00045 2.23317 A52 2.00277 0.00017 0.00010 0.00017 0.00028 2.00305 A53 2.09842 -0.00018 0.00003 -0.00045 -0.00042 2.09800 A54 2.18199 0.00001 -0.00014 0.00028 0.00013 2.18213 A55 2.12000 0.00007 -0.00033 0.00075 0.00042 2.12042 A56 2.08583 -0.00002 0.00021 -0.00043 -0.00022 2.08561 A57 2.07735 -0.00005 0.00012 -0.00032 -0.00020 2.07715 A58 2.10735 -0.00001 -0.00008 0.00009 0.00001 2.10736 A59 2.10372 -0.00005 0.00014 -0.00040 -0.00026 2.10345 A60 2.07212 0.00006 -0.00005 0.00030 0.00025 2.07237 A61 2.09030 0.00011 -0.00014 0.00052 0.00038 2.09068 A62 2.10098 -0.00002 -0.00014 0.00022 0.00007 2.10106 A63 2.09190 -0.00009 0.00028 -0.00073 -0.00046 2.09145 A64 2.09354 -0.00013 0.00030 -0.00085 -0.00055 2.09300 A65 2.09372 0.00028 -0.00005 0.00075 0.00070 2.09442 A66 2.09592 -0.00015 -0.00026 0.00010 -0.00016 2.09576 A67 2.09030 0.00006 -0.00024 0.00056 0.00032 2.09062 A68 2.09117 -0.00008 0.00029 -0.00075 -0.00046 2.09071 A69 2.10172 0.00002 -0.00005 0.00019 0.00014 2.10186 A70 2.10753 0.00002 0.00003 0.00000 0.00003 2.10756 A71 2.07646 -0.00009 0.00020 -0.00065 -0.00045 2.07601 A72 2.09920 0.00007 -0.00023 0.00065 0.00042 2.09962 A73 3.15241 -0.00098 -0.00641 -0.02173 -0.02814 3.12428 A74 3.14230 -0.00003 -0.00044 -0.00038 -0.00082 3.14147 D1 -0.01852 0.00018 0.00651 -0.00503 0.00148 -0.01704 D2 3.06824 0.00009 0.00380 -0.00269 0.00111 3.06934 D3 0.00943 -0.00018 -0.00681 0.00569 -0.00113 0.00830 D4 3.14037 -0.00006 -0.00170 0.00083 -0.00088 3.13950 D5 -2.98980 0.00007 -0.00216 0.00534 0.00318 -2.98661 D6 -0.94717 0.00010 -0.00171 0.00475 0.00304 -0.94413 D7 1.20165 -0.00014 -0.00158 0.00358 0.00199 1.20364 D8 0.00230 0.00008 0.00181 -0.00156 0.00026 0.00256 D9 3.13535 -0.00001 0.00029 -0.00082 -0.00053 3.13482 D10 -0.01091 -0.00008 -0.00172 0.00128 -0.00044 -0.01135 D11 3.13462 -0.00005 0.00042 -0.00156 -0.00114 3.13348 D12 -0.01334 -0.00000 -0.00005 -0.00025 -0.00030 -0.01364 D13 -3.03211 -0.00005 -0.00002 -0.00044 -0.00046 -3.03257 D14 0.00685 -0.00005 -0.00112 0.00115 0.00003 0.00688 D15 -3.12636 0.00004 0.00037 0.00042 0.00079 -3.12557 D16 0.01615 0.00005 0.00120 -0.00073 0.00047 0.01662 D17 -3.12916 0.00001 -0.00082 0.00195 0.00113 -3.12803 D18 3.02151 0.00004 0.00114 -0.00062 0.00052 3.02204 D19 -0.12380 0.00001 -0.00087 0.00206 0.00119 -0.12261 D20 1.72598 -0.00012 0.00034 -0.00273 -0.00239 1.72359 D21 -0.39285 0.00005 0.00001 -0.00005 -0.00004 -0.39289 D22 -2.47141 -0.00003 0.00029 -0.00106 -0.00077 -2.47218 D23 -1.26660 -0.00009 0.00036 -0.00273 -0.00237 -1.26897 D24 2.89775 0.00008 0.00004 -0.00005 -0.00002 2.89774 D25 0.81919 0.00000 0.00032 -0.00106 -0.00074 0.81845 D26 0.02261 -0.00013 -0.00429 0.00289 -0.00141 0.02120 D27 -3.06621 -0.00003 -0.00166 0.00061 -0.00105 -3.06726 D28 -0.01566 -0.00000 -0.00100 0.00155 0.00055 -0.01511 D29 3.12965 0.00005 0.00076 0.00043 0.00119 3.13084 D30 1.17382 0.00027 0.01325 0.00360 0.01685 1.19067 D31 -0.89896 0.00007 0.01400 0.00180 0.01580 -0.88317 D32 -2.99815 0.00022 0.01150 0.00605 0.01755 -2.98060 D33 -3.01816 0.00013 0.01357 0.00111 0.01467 -3.00349 D34 1.19224 -0.00006 0.01432 -0.00070 0.01362 1.20586 D35 -0.90695 0.00008 0.01182 0.00355 0.01537 -0.89158 D36 -0.92677 0.00014 0.01326 0.00178 0.01504 -0.91173 D37 -2.99955 -0.00005 0.01401 -0.00003 0.01398 -2.98556 D38 1.18445 0.00009 0.01151 0.00422 0.01574 1.20018 D39 -0.07942 -0.00019 -0.00279 0.00242 -0.00037 -0.07979 D40 -3.09783 -0.00023 -0.00395 0.00448 0.00053 -3.09730 D41 1.91485 -0.00013 -0.00368 0.00467 0.00099 1.91584 D42 -1.10356 -0.00017 -0.00484 0.00673 0.00189 -1.10167 D43 -2.25643 0.00001 -0.00158 0.00178 0.00020 -2.25622 D44 1.00835 -0.00003 -0.00274 0.00385 0.00111 1.00946 D45 0.21003 0.00000 0.00013 -0.00045 -0.00032 0.20971 D46 -2.95805 0.00003 -0.00070 0.00208 0.00138 -2.95667 D47 -1.81544 -0.00005 0.00175 -0.00380 -0.00205 -1.81749 D48 1.29967 -0.00002 0.00092 -0.00127 -0.00035 1.29932 D49 2.37621 -0.00001 -0.00074 0.00042 -0.00032 2.37588 D50 -0.79187 0.00002 -0.00157 0.00295 0.00138 -0.79049 D51 -3.04092 0.00006 -0.00138 0.00321 0.00183 -3.03909 D52 0.04757 -0.00007 -0.00015 -0.00164 -0.00179 0.04578 D53 -0.01861 0.00005 -0.00011 0.00089 0.00078 -0.01783 D54 3.06988 -0.00009 0.00112 -0.00396 -0.00284 3.06704 D55 -0.00886 -0.00014 0.00027 -0.00227 -0.00200 -0.01085 D56 3.06917 0.00003 0.00119 -0.00260 -0.00141 3.06776 D57 -3.02878 -0.00020 -0.00078 -0.00041 -0.00119 -3.02997 D58 0.04925 -0.00003 0.00013 -0.00074 -0.00061 0.04864 D59 -3.13706 -0.00007 -0.00026 -0.00125 -0.00151 -3.13857 D60 -0.03698 -0.00001 -0.00010 0.00011 0.00001 -0.03698 D61 0.05624 0.00005 -0.00144 0.00343 0.00199 0.05824 D62 -3.12687 0.00011 -0.00128 0.00479 0.00351 -3.12336 D63 -3.12148 0.00002 0.00041 0.00016 0.00057 -3.12091 D64 0.05955 0.00004 0.00040 0.00017 0.00057 0.06011 D65 0.06210 -0.00004 0.00026 -0.00124 -0.00098 0.06112 D66 -3.04005 -0.00002 0.00025 -0.00123 -0.00098 -3.04104 D67 -0.03129 0.00006 -0.00023 0.00139 0.00116 -0.03013 D68 3.06895 0.00004 -0.00022 0.00140 0.00117 3.07012 D69 3.05260 0.00013 0.00106 -0.00093 0.00013 3.05273 D70 -0.02397 -0.00001 0.00004 -0.00042 -0.00037 -0.02434 D71 0.03403 0.00006 0.00126 -0.00064 0.00062 0.03464 D72 3.11596 -0.00005 -0.00168 0.00190 0.00022 3.11618 D73 -3.08155 0.00003 0.00206 -0.00311 -0.00104 -3.08260 D74 0.00039 -0.00007 -0.00088 -0.00056 -0.00144 -0.00105 D75 0.00122 0.00015 0.00610 -0.00550 0.00060 0.00183 D76 3.13889 0.00009 0.00425 -0.00432 -0.00007 3.13882 D77 -3.12869 0.00002 0.00050 -0.00018 0.00032 -3.12837 D78 0.00897 -0.00004 -0.00136 0.00100 -0.00036 0.00862 D79 -3.10646 0.00000 -0.00186 0.00377 0.00191 -3.10455 D80 0.03245 0.00001 -0.00181 0.00391 0.00211 0.03456 D81 0.03927 0.00006 0.00009 0.00252 0.00261 0.04188 D82 -3.10501 0.00006 0.00014 0.00267 0.00281 -3.10219 D83 3.14015 0.00001 -0.00012 0.00042 0.00030 3.14045 D84 0.00235 0.00001 -0.00015 0.00067 0.00052 0.00287 D85 0.00122 -0.00000 -0.00018 0.00028 0.00010 0.00133 D86 -3.13657 0.00001 -0.00020 0.00052 0.00032 -3.13625 D87 -3.14020 -0.00001 0.00006 -0.00036 -0.00030 -3.14050 D88 0.00167 -0.00001 -0.00001 -0.00030 -0.00031 0.00136 D89 -0.00123 -0.00000 0.00011 -0.00021 -0.00010 -0.00133 D90 3.14065 -0.00000 0.00004 -0.00016 -0.00012 3.14053 D91 -0.00048 0.00000 0.00008 -0.00012 -0.00005 -0.00053 D92 -3.14067 0.00000 0.00005 0.00002 0.00007 -3.14060 D93 3.13739 -0.00001 0.00010 -0.00037 -0.00027 3.13712 D94 -0.00280 -0.00000 0.00007 -0.00022 -0.00015 -0.00295 D95 -0.00029 0.00000 0.00009 -0.00010 -0.00000 -0.00029 D96 -3.14071 0.00000 0.00008 -0.00007 0.00000 -3.14071 D97 3.13991 -0.00000 0.00012 -0.00024 -0.00012 3.13979 D98 -0.00051 -0.00000 0.00010 -0.00021 -0.00011 -0.00063 D99 0.00029 -0.00000 -0.00015 0.00016 0.00000 0.00029 D100 -3.14122 0.00000 -0.00001 0.00002 0.00001 -3.14120 D101 3.14071 -0.00000 -0.00014 0.00014 -0.00000 3.14071 D102 -0.00079 0.00000 0.00001 0.00000 0.00001 -0.00079 D103 0.00048 0.00000 0.00005 -0.00000 0.00005 0.00053 D104 -3.14140 0.00001 0.00012 -0.00006 0.00007 -3.14133 D105 -3.14120 -0.00000 -0.00009 0.00013 0.00004 -3.14116 D106 0.00010 0.00000 -0.00002 0.00008 0.00006 0.00016 Item Value Threshold Converged? Maximum Force 0.000984 0.000002 NO RMS Force 0.000200 0.000001 NO Maximum Displacement 0.089657 0.000006 NO RMS Displacement 0.014592 0.000004 NO Predicted change in Energy=-3.229695D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.184245 5.353263 7.780132 2 9 0 0.030944 7.360851 1.077759 3 9 0 2.838731 10.160612 4.819797 4 8 0 2.573220 5.930725 5.052369 5 1 0 1.623871 5.747458 5.054287 6 7 0 4.945132 6.184376 1.642344 7 7 0 4.791244 8.225929 2.635723 8 7 0 4.641262 7.228931 3.550968 9 7 0 1.774502 7.733916 8.787699 10 7 0 0.074558 9.090430 16.081920 11 6 0 4.974271 7.539097 1.517494 12 6 0 4.724110 6.029193 2.936915 13 6 0 4.280984 7.531196 4.915312 14 6 0 2.762671 7.330078 5.158212 15 6 0 1.973168 8.094765 4.049228 16 6 0 1.287648 7.377412 3.066902 17 6 0 0.693656 8.067154 2.018705 18 6 0 0.723955 9.460793 1.940022 19 6 0 1.430874 10.148940 2.903809 20 6 0 2.051880 9.480900 3.924929 21 6 0 2.373491 7.849494 6.484269 22 6 0 2.091356 7.131110 7.629038 23 6 0 1.815263 5.510168 9.422260 24 6 0 1.629291 6.850626 9.789462 25 6 0 1.296105 7.314541 11.138905 26 6 0 1.181353 6.420382 12.213675 27 6 0 0.867056 6.875934 13.483032 28 6 0 0.660958 8.246889 13.700511 29 6 0 0.774388 9.150264 12.631836 30 6 0 1.089005 8.683422 11.367403 31 6 0 0.338417 8.720743 15.004972 32 1 0 5.143789 8.040328 0.574356 33 1 0 4.620376 5.097288 3.473320 34 1 0 1.251148 6.294897 3.073095 35 1 0 0.161306 9.952477 1.147869 36 1 0 2.318201 8.927528 6.594707 37 1 0 1.738794 4.631998 10.049089 38 1 0 1.341308 5.357373 12.065610 39 1 0 0.780728 6.179635 14.309855 40 1 0 0.615013 10.209457 12.802399 41 1 0 1.178963 9.373857 10.535951 42 1 0 4.563456 8.563829 5.111916 43 1 0 4.824309 6.867737 5.592944 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.320445 0.000000 3 F 5.683532 5.452081 0.000000 4 O 2.815218 4.930107 4.244588 0.000000 5 H 2.810630 4.577469 4.583318 0.966879 0.000000 6 N 6.781274 5.084495 5.508501 4.161559 4.781529 7 N 6.443104 5.082919 3.510767 4.003469 4.693029 8 N 5.238405 5.233469 3.667942 2.866416 3.682306 9 N 2.617363 7.913428 4.771339 4.223995 4.231675 10 N 9.345421 15.103582 11.645658 11.742148 11.626888 11 C 7.196023 4.966046 4.726318 4.565878 5.190766 12 C 5.510403 5.220687 4.916149 3.018471 3.764853 13 C 4.164960 5.728759 3.000508 2.344514 3.203324 14 C 3.334192 4.910537 2.851707 1.416080 1.952525 15 C 4.634655 3.624982 2.368692 2.459557 2.577208 16 C 5.207264 2.352928 3.636578 2.772667 2.592199 17 C 6.540726 1.350345 4.102442 4.159352 3.932054 18 C 7.287738 2.373504 3.640760 5.056468 4.929234 19 C 6.880742 3.614928 2.377649 4.869764 4.902534 20 C 5.649557 4.084749 1.371835 3.761204 3.923931 21 C 2.818908 5.912415 2.885859 2.402478 2.650535 22 C 1.786672 6.871487 4.198605 2.883112 2.960132 23 C 1.690371 8.731525 6.622445 4.455032 4.378599 24 C 2.566608 8.871799 6.092317 4.917039 4.861985 25 C 3.989582 10.140485 7.100066 6.371176 6.291722 26 C 4.669137 11.234614 8.450186 7.311727 7.204547 27 C 6.047858 12.442870 9.472499 8.653351 8.537562 28 C 6.763458 12.669485 9.341954 9.154873 9.051605 29 C 6.320123 11.715435 8.143111 8.429089 8.349848 30 C 5.015777 10.428109 6.936481 7.046976 6.982936 31 C 8.182012 13.996825 10.585962 10.575105 10.464653 32 H 8.240292 5.182305 5.275668 5.577710 6.141405 33 H 4.954683 5.650249 5.533942 2.716406 3.449814 34 H 4.890147 2.570316 4.529364 2.407908 2.088954 35 H 8.320575 2.595850 4.549175 6.102208 5.922954 36 H 3.768096 6.174361 2.223005 3.380039 3.601088 37 H 2.422151 9.531429 7.689013 5.229739 5.119132 38 H 4.367595 11.245614 8.821291 7.143660 7.027849 39 H 6.729787 13.305856 10.494987 9.432710 9.303935 40 H 7.160187 12.079854 8.286690 9.066702 8.997804 41 H 4.976978 9.737943 6.004017 6.623351 6.587667 42 H 4.804971 6.185891 2.368485 3.301184 4.071416 43 H 3.747980 6.603515 3.922155 2.497521 3.433363 6 7 8 9 10 6 N 0.000000 7 N 2.275614 0.000000 8 N 2.196879 1.361680 0.000000 9 N 7.969320 6.869470 5.991383 0.000000 10 N 15.513510 14.275668 13.466429 7.611544 0.000000 11 C 1.360773 1.325018 2.083774 7.945587 15.444621 12 C 1.322440 2.218304 1.350295 6.770372 14.275176 13 C 3.601019 2.437118 1.443121 4.617242 12.034050 14 C 4.293844 3.358662 2.474382 3.783218 11.386491 15 C 4.274955 3.155432 2.848974 4.756341 12.222182 16 C 4.102424 3.630575 3.391620 5.752533 13.183198 17 C 4.664927 4.146824 4.316716 6.862839 14.113979 18 C 5.351808 4.307171 4.787655 7.139778 14.161644 19 C 5.446014 3.880970 4.387693 6.369504 13.289945 20 C 4.944509 3.277365 3.451971 5.174497 12.322934 21 C 5.729764 4.560542 3.759274 2.382841 9.946854 22 C 6.699316 5.781108 4.810638 1.343975 8.908290 23 C 8.412950 7.892332 6.738879 2.312874 7.758827 24 C 8.821237 7.941372 6.937859 1.343435 6.857765 25 C 10.236080 9.238546 8.293021 2.435757 5.392528 26 C 11.223848 10.393675 9.363077 3.716788 4.828817 27 C 12.542362 11.614036 10.630857 4.858574 3.505177 28 C 12.961770 11.810556 10.949533 5.063481 2.593557 29 C 12.122728 10.812576 10.055168 4.217068 3.520855 30 C 10.756008 9.495162 8.708083 2.833079 4.839570 31 C 14.360182 13.155639 12.326159 6.456830 1.168806 32 H 2.150493 2.099517 3.125879 8.882848 16.348834 33 H 2.153996 3.243325 2.133160 6.579775 13.985222 34 H 3.962926 4.056163 3.548754 5.916195 13.357728 35 H 6.109671 5.160524 5.767373 8.117353 14.959162 36 H 6.241117 4.720353 4.188817 2.555295 9.750266 37 H 9.130380 8.785886 7.575880 3.348773 7.683902 38 H 11.059654 10.442865 9.321564 4.071893 5.627710 39 H 13.334471 12.512270 11.478605 5.822163 3.480176 40 H 12.629253 11.168554 10.520608 4.857009 3.507074 41 H 10.171188 8.762415 8.085679 2.469910 5.661962 42 H 4.224382 2.509501 2.055375 4.688112 11.864590 43 H 4.011088 3.254372 2.081739 4.500894 11.726854 11 12 13 14 15 11 C 0.000000 12 C 2.087378 0.000000 13 C 3.467835 2.523178 0.000000 14 C 4.264937 3.236310 1.550717 0.000000 15 C 3.965484 3.615454 2.528582 1.561379 0.000000 16 C 4.002248 3.693759 3.521410 2.559592 1.396244 17 C 4.342087 4.608791 4.641822 3.831528 2.400196 18 C 4.683655 5.363852 5.022764 4.364980 2.806300 19 C 4.613980 5.274354 4.361406 3.847336 2.413649 20 C 4.255198 4.475630 3.122677 2.579195 1.393922 21 C 5.615092 4.628458 2.490275 1.476375 2.479887 22 C 6.769684 5.491960 3.509821 2.568118 3.709129 23 C 8.751069 7.126744 5.520590 4.731994 5.964440 24 C 8.949209 7.563733 5.590348 4.791962 5.883572 25 C 10.302955 8.981981 6.905762 6.157901 7.164543 26 C 11.403773 9.937929 8.006730 7.287501 8.371901 27 C 12.668192 11.261191 9.246085 8.549984 9.576308 28 C 12.943397 11.716756 9.528721 8.844694 9.741267 29 C 11.990141 10.923959 8.629156 7.944898 8.729966 30 C 10.650139 9.556780 7.290118 6.571662 7.394859 31 C 14.310818 13.119328 10.897711 10.235705 11.094710 32 H 1.081424 3.130891 4.455059 5.214011 4.704311 33 H 3.148480 1.080249 2.849287 3.357869 4.040328 34 H 4.222508 3.485772 3.755277 2.775610 2.171099 35 H 5.396819 6.277900 6.085063 5.452241 3.892535 36 H 5.895807 5.250541 2.936431 2.193836 2.700371 37 H 9.576411 7.838832 6.420572 5.678789 6.931379 38 H 11.367545 9.758471 8.030813 7.322840 8.494406 39 H 13.530648 12.038133 10.116123 9.434203 10.505717 40 H 12.388827 11.475498 9.100471 8.446115 9.106838 41 H 9.955063 9.027746 6.679035 5.967012 6.659160 42 H 3.760149 3.343774 1.088474 2.183371 2.838823 43 H 4.133099 2.787058 1.092961 2.157105 3.466650 16 17 18 19 20 16 C 0.000000 17 C 1.388268 0.000000 18 C 2.434766 1.396187 0.000000 19 C 2.780014 2.379229 1.379189 0.000000 20 C 2.396857 2.734436 2.388231 1.369165 0.000000 21 C 3.616672 4.776033 5.095826 4.358403 3.052072 22 C 4.638933 5.857096 6.297786 5.645469 4.386741 23 C 6.644965 7.912573 8.531253 8.009755 6.785525 24 C 6.751818 7.920860 8.321437 7.637439 6.441248 25 C 8.072253 9.171010 9.463256 8.710269 7.570057 26 C 9.197319 10.338623 10.723864 10.031850 8.878508 27 C 10.436673 11.527353 11.829752 11.088301 9.977323 28 C 10.687487 11.683234 11.823140 10.989966 9.950851 29 C 9.741376 10.668561 10.696441 9.801165 8.806335 30 C 8.404965 9.377325 9.466418 8.596339 7.546755 31 C 12.050855 13.007556 13.091571 12.234025 11.237489 32 H 4.639188 4.678733 4.839183 4.863983 4.781369 33 H 4.058475 5.133726 6.047584 6.001371 5.100704 34 H 1.083148 2.136219 3.403628 3.861943 3.393731 35 H 3.403277 2.143874 1.088960 2.175713 3.392451 36 H 3.988773 4.931449 4.948948 3.987722 2.739500 37 H 7.516101 8.796572 9.492319 9.032524 7.817622 38 H 9.222808 10.426057 10.942884 10.339523 9.153091 39 H 11.317934 12.435541 12.797734 12.094460 10.970910 40 H 10.161339 10.994712 10.888691 9.932340 9.022464 41 H 7.732031 8.630555 8.608402 7.675533 6.669262 42 H 4.039874 4.978955 5.060358 4.147455 2.925401 43 H 4.375914 5.592502 6.072946 5.432600 4.158997 21 22 23 24 25 21 C 0.000000 22 C 1.380641 0.000000 23 C 3.796822 2.432967 0.000000 24 C 3.532120 2.227018 1.402231 0.000000 25 C 4.807553 3.603504 2.544044 1.465342 0.000000 26 C 6.024089 4.727805 3.003719 2.502512 1.402790 27 C 7.224946 5.986090 4.387970 3.771485 2.423095 28 C 7.427303 6.336702 5.208214 4.264214 2.799019 29 C 6.483958 5.553321 4.963376 3.754768 2.422996 30 C 5.117649 4.170102 3.792172 2.478093 1.403188 31 C 8.803578 7.746234 6.607234 5.689046 4.223866 32 H 6.529781 7.740320 9.786021 9.934046 11.266816 33 H 4.657139 5.272795 6.590070 7.205167 8.644547 34 H 3.913123 4.707634 6.422299 6.749919 8.130128 35 H 6.147640 7.327398 9.535997 9.298043 10.395542 36 H 1.085086 2.085286 4.463895 3.872284 4.929112 37 H 4.843868 3.496643 1.081639 2.236449 2.929114 38 H 6.198986 4.836516 2.689847 2.737441 2.165948 39 H 8.158744 6.874327 5.040538 4.648036 3.407132 40 H 6.969967 6.198345 5.911790 4.624748 3.407585 41 H 4.490735 3.783189 4.071029 2.669595 2.148967 42 H 2.681338 3.807868 5.954534 5.781334 6.968565 43 H 2.786541 3.418197 5.055789 5.274390 6.588288 26 27 28 29 30 26 C 0.000000 27 C 1.384766 0.000000 28 C 2.411974 1.403314 0.000000 29 C 2.791547 2.430164 1.403930 0.000000 30 C 2.417862 2.791444 2.411883 1.384095 0.000000 31 C 3.713966 2.449302 1.424848 2.450783 3.714390 32 H 12.401567 13.648449 13.872072 12.872702 11.547497 33 H 9.485318 10.837219 11.410189 10.728311 9.362023 34 H 9.141708 10.433212 10.821301 9.987490 8.632895 35 H 11.660543 12.732613 12.677835 11.528266 10.339729 36 H 6.257077 7.332386 7.328177 6.235375 4.934484 37 H 2.862602 4.193702 5.249957 5.292957 4.309781 38 H 1.085125 2.130734 3.388964 3.876601 3.407895 39 H 2.147656 1.084399 2.158514 3.411807 3.875824 40 H 3.876135 3.411621 2.158794 1.084611 2.147712 41 H 3.396730 3.875847 3.398945 2.146255 1.084483 42 H 8.152788 9.305264 9.438956 8.440979 7.156620 43 H 7.570028 8.826856 9.217819 8.435507 7.112916 31 32 33 34 35 31 C 0.000000 32 H 15.224889 0.000000 33 H 12.823557 4.164065 0.000000 34 H 12.210139 4.943974 3.598075 0.000000 35 H 13.912867 5.367529 6.990271 4.274593 0.000000 36 H 8.642619 6.709374 5.451037 4.524500 5.947333 37 H 6.575688 10.629265 7.194494 7.188012 10.489408 38 H 4.577980 12.397823 9.200401 9.041703 11.903968 39 H 2.671340 14.531428 11.547504 11.247193 13.706053 40 H 2.672846 13.218925 11.367010 10.506560 11.666189 41 H 4.594043 10.804236 8.945005 8.073377 9.460788 42 H 10.758631 4.604378 3.834729 4.502913 6.084484 43 H 10.589765 5.163649 2.769276 4.409678 7.142683 36 37 38 39 40 36 H 0.000000 37 H 5.542567 0.000000 38 H 6.605385 2.179569 0.000000 39 H 8.332961 4.633270 2.454994 0.000000 40 H 6.563508 6.320732 4.961157 4.305735 0.000000 41 H 4.126800 4.799549 4.300971 4.960241 2.480535 42 H 2.715163 6.914744 8.307674 10.227193 8.800103 43 H 3.395120 5.863118 7.503858 9.633719 8.992302 41 42 43 41 H 0.000000 42 H 6.444461 0.000000 43 H 6.633437 1.782178 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): 0.3453033 0.0569888 0.0542973 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 2809.6130485720 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ 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-31113.chk" B after Tr= 0.007138 -0.003887 0.002370 Rot= 1.000000 0.000039 0.000016 -0.000218 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 3.77D-15 for 1847. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2836 1235. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 2481. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3253 379. Error on total polarization charges = 0.00899 SCF Done: E(RM06L) = -1754.61472634 A.U. after 12 cycles NFock= 12 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 0.000320293 -0.000183414 -0.000286143 2 9 0.000154313 0.000176518 0.000233276 3 9 -0.000155636 0.000129995 -0.000015045 4 8 0.000069852 -0.000301196 0.000113704 5 1 -0.000059245 0.000012731 -0.000037049 6 7 0.000059898 -0.000113331 0.000286358 7 7 0.000133957 0.000169191 -0.000024315 8 7 0.000020329 -0.000105815 0.000179651 9 7 0.000105650 0.000025828 -0.000090009 10 7 -0.000018930 0.000642367 -0.000256690 11 6 -0.000167027 -0.000071809 0.000167823 12 6 -0.000031740 -0.000106737 -0.000421665 13 6 0.000152835 0.000056051 -0.000218950 14 6 0.000342230 0.000560117 -0.000189308 15 6 -0.000282348 -0.000480084 -0.000137666 16 6 -0.000022322 0.000081767 0.000188712 17 6 -0.000120563 -0.000423226 -0.000209751 18 6 0.000144864 0.000580729 0.000064469 19 6 -0.000053537 -0.000696342 0.000062313 20 6 -0.000027177 0.000704691 -0.000103110 21 6 -0.000158828 0.000049346 0.000164028 22 6 -0.000292459 0.000237714 0.000085573 23 6 -0.000339233 0.000119431 0.000264486 24 6 0.000222304 -0.000234489 -0.000151877 25 6 0.000020132 -0.000062309 -0.000004848 26 6 -0.000042022 0.000107188 0.000157307 27 6 0.000013586 -0.000154340 0.000004793 28 6 -0.000052237 0.000933630 -0.000210648 29 6 0.000064352 -0.000209853 -0.000238566 30 6 -0.000085813 0.000275829 0.000094683 31 6 0.000048504 -0.001437455 0.000491930 32 1 -0.000002591 -0.000015330 0.000064529 33 1 0.000020203 -0.000007997 -0.000039325 34 1 0.000051963 -0.000015346 -0.000047361 35 1 0.000011033 -0.000006812 0.000044206 36 1 0.000006997 -0.000066699 0.000008885 37 1 -0.000020306 0.000049760 0.000006538 38 1 0.000006008 0.000006113 0.000007613 39 1 -0.000003737 0.000007669 0.000005684 40 1 0.000001228 0.000008043 -0.000010376 41 1 0.000012224 -0.000057645 0.000001312 42 1 -0.000011477 -0.000141173 0.000057071 43 1 -0.000035528 -0.000043305 -0.000062244 ------------------------------------------------------------------- Cartesian Forces: Max 0.001437455 RMS 0.000249250 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001519032 RMS 0.000155738 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= -6.59D-06 DEPred=-3.23D-05 R= 2.04D-01 Trust test= 2.04D-01 RLast= 5.61D-02 DXMaxT set to 3.56D-01 ITU= 0 1 0 -1 1 0 Eigenvalues --- 0.00294 0.00970 0.01076 0.01152 0.01170 Eigenvalues --- 0.01351 0.01449 0.01567 0.01667 0.01680 Eigenvalues --- 0.01753 0.01800 0.01828 0.02003 0.02044 Eigenvalues --- 0.02049 0.02102 0.02121 0.02130 0.02142 Eigenvalues --- 0.02157 0.02171 0.02172 0.02176 0.02191 Eigenvalues --- 0.02203 0.02209 0.02213 0.02262 0.02291 Eigenvalues --- 0.02322 0.02429 0.02445 0.02477 0.02542 Eigenvalues --- 0.03458 0.04005 0.05450 0.05858 0.07029 Eigenvalues --- 0.07394 0.07500 0.09304 0.12333 0.13165 Eigenvalues --- 0.15840 0.15984 0.15992 0.16000 0.16000 Eigenvalues --- 0.16000 0.16001 0.16002 0.16016 0.16031 Eigenvalues --- 0.16289 0.17154 0.19672 0.21899 0.22037 Eigenvalues --- 0.22494 0.22936 0.23456 0.23501 0.23659 Eigenvalues --- 0.23726 0.23870 0.24548 0.24874 0.24910 Eigenvalues --- 0.24964 0.24990 0.24999 0.25556 0.25696 Eigenvalues --- 0.26382 0.26464 0.27599 0.28147 0.33027 Eigenvalues --- 0.34185 0.34386 0.34819 0.34860 0.35025 Eigenvalues --- 0.35064 0.35138 0.35162 0.35283 0.35368 Eigenvalues --- 0.35589 0.35597 0.35697 0.36268 0.37156 Eigenvalues --- 0.39562 0.41408 0.41477 0.41669 0.42290 Eigenvalues --- 0.43471 0.44045 0.44182 0.45134 0.45269 Eigenvalues --- 0.45486 0.46176 0.46670 0.46704 0.48374 Eigenvalues --- 0.48706 0.49143 0.50621 0.51184 0.52153 Eigenvalues --- 0.53038 0.53288 0.53809 0.55048 0.56239 Eigenvalues --- 0.58494 0.62656 1.22395 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 6 5 4 RFO step: Lambda=-4.42718018D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.64636 0.20417 0.14946 Iteration 1 RMS(Cart)= 0.00397022 RMS(Int)= 0.00003563 Iteration 2 RMS(Cart)= 0.00003588 RMS(Int)= 0.00000092 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000092 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.37632 0.00015 -0.00012 0.00062 0.00050 3.37682 R2 3.19434 0.00024 -0.00033 0.00104 0.00071 3.19505 R3 2.55178 -0.00033 0.00010 -0.00058 -0.00048 2.55131 R4 2.59239 -0.00003 -0.00066 0.00094 0.00028 2.59268 R5 1.82714 0.00006 -0.00055 0.00104 0.00049 1.82762 R6 2.67600 0.00028 0.00005 0.00036 0.00041 2.67641 R7 2.57149 0.00002 0.00022 -0.00036 -0.00015 2.57134 R8 2.49905 -0.00038 -0.00010 -0.00006 -0.00015 2.49889 R9 2.57320 -0.00003 -0.00019 0.00048 0.00029 2.57349 R10 2.50392 -0.00007 -0.00007 0.00005 -0.00002 2.50390 R11 2.55169 0.00021 -0.00003 0.00023 0.00020 2.55189 R12 2.72710 -0.00014 0.00009 -0.00035 -0.00026 2.72684 R13 2.53974 -0.00016 -0.00017 0.00007 -0.00011 2.53963 R14 2.53872 0.00001 0.00035 -0.00058 -0.00022 2.53850 R15 2.20872 -0.00003 0.00007 -0.00014 -0.00007 2.20865 R16 2.04360 -0.00006 -0.00040 0.00065 0.00025 2.04384 R17 2.04137 -0.00002 -0.00039 0.00065 0.00026 2.04164 R18 2.93043 0.00008 -0.00012 0.00025 0.00013 2.93056 R19 2.05692 -0.00013 -0.00043 0.00059 0.00016 2.05708 R20 2.06540 -0.00003 -0.00041 0.00069 0.00028 2.06568 R21 2.95058 0.00013 0.00132 -0.00188 -0.00056 2.95002 R22 2.78994 0.00010 -0.00032 0.00068 0.00036 2.79031 R23 2.63852 -0.00011 -0.00017 0.00015 -0.00002 2.63850 R24 2.63413 0.00049 0.00072 -0.00052 0.00019 2.63432 R25 2.62345 0.00001 -0.00007 0.00014 0.00007 2.62351 R26 2.04685 0.00001 -0.00029 0.00056 0.00026 2.04712 R27 2.63841 0.00022 0.00022 -0.00007 0.00015 2.63856 R28 2.60629 -0.00039 -0.00005 -0.00049 -0.00053 2.60576 R29 2.05784 -0.00004 -0.00028 0.00041 0.00013 2.05797 R30 2.58735 -0.00039 0.00001 -0.00048 -0.00047 2.58688 R31 2.60903 -0.00012 0.00013 -0.00039 -0.00026 2.60877 R32 2.05052 -0.00007 -0.00036 0.00042 0.00007 2.05058 R33 2.64983 -0.00017 -0.00009 -0.00011 -0.00020 2.64963 R34 2.04400 -0.00003 -0.00033 0.00051 0.00018 2.04419 R35 2.76909 0.00006 0.00006 -0.00003 0.00003 2.76913 R36 2.65089 0.00003 0.00013 -0.00021 -0.00008 2.65080 R37 2.65164 0.00010 0.00007 0.00003 0.00011 2.65175 R38 2.61683 -0.00016 -0.00004 -0.00014 -0.00017 2.61666 R39 2.05059 -0.00000 -0.00043 0.00076 0.00033 2.05092 R40 2.65188 0.00002 0.00006 -0.00004 0.00003 2.65190 R41 2.04922 0.00000 -0.00036 0.00062 0.00027 2.04948 R42 2.65304 0.00007 0.00010 -0.00011 -0.00001 2.65303 R43 2.69257 -0.00006 -0.00019 0.00024 0.00005 2.69262 R44 2.61556 -0.00013 -0.00007 -0.00005 -0.00012 2.61544 R45 2.04962 0.00000 -0.00035 0.00062 0.00028 2.04989 R46 2.04938 -0.00004 -0.00032 0.00050 0.00017 2.04955 A1 1.54924 -0.00012 0.00005 -0.00038 -0.00032 1.54891 A2 1.89496 -0.00004 0.00064 -0.00127 -0.00063 1.89433 A3 1.78260 -0.00003 -0.00072 0.00143 0.00071 1.78331 A4 1.77514 -0.00018 -0.00090 0.00163 0.00073 1.77587 A5 1.91572 0.00004 0.00057 -0.00107 -0.00051 1.91521 A6 2.10551 -0.00007 -0.00014 0.00005 -0.00009 2.10542 A7 2.25408 0.00003 -0.00043 0.00104 0.00061 2.25469 A8 1.95351 -0.00006 -0.00013 0.00001 -0.00012 1.95339 A9 2.02157 0.00017 0.00097 -0.00179 -0.00082 2.02076 A10 2.14695 -0.00006 -0.00044 0.00085 0.00041 2.14736 A11 2.11462 -0.00010 -0.00053 0.00093 0.00039 2.11502 A12 1.92961 0.00001 0.00008 -0.00020 -0.00012 1.92949 A13 2.21852 -0.00004 0.00006 -0.00014 -0.00008 2.21844 A14 2.13505 0.00004 -0.00014 0.00034 0.00020 2.13525 A15 1.94481 0.00001 -0.00020 0.00041 0.00020 1.94502 A16 1.88040 0.00009 0.00049 -0.00020 0.00030 1.88070 A17 1.91230 -0.00009 -0.00032 0.00005 -0.00027 1.91203 A18 1.92713 0.00004 0.00062 -0.00080 -0.00018 1.92695 A19 1.88692 -0.00006 -0.00021 -0.00007 -0.00028 1.88664 A20 1.91229 0.00000 -0.00040 0.00063 0.00023 1.91252 A21 1.82084 -0.00030 -0.00085 0.00045 -0.00040 1.82043 A22 1.94253 0.00001 -0.00054 0.00021 -0.00033 1.94220 A23 1.96008 0.00001 -0.00041 -0.00067 -0.00108 1.95901 A24 1.89685 0.00038 0.00083 0.00007 0.00090 1.89775 A25 1.93174 0.00016 0.00007 0.00099 0.00106 1.93280 A26 1.90959 -0.00023 0.00086 -0.00093 -0.00008 1.90952 A27 2.09017 -0.00018 -0.00120 0.00117 -0.00002 2.09015 A28 2.11975 0.00024 0.00147 -0.00149 -0.00002 2.11973 A29 2.06677 -0.00005 -0.00019 0.00030 0.00011 2.06688 A30 2.07832 0.00003 0.00046 -0.00055 -0.00009 2.07824 A31 2.12468 -0.00000 -0.00044 0.00054 0.00010 2.12478 A32 2.07881 -0.00003 0.00006 -0.00018 -0.00012 2.07869 A33 2.06717 0.00002 -0.00008 0.00020 0.00011 2.06728 A34 2.08688 0.00001 0.00031 -0.00049 -0.00018 2.08670 A35 2.12845 -0.00003 -0.00024 0.00033 0.00008 2.12853 A36 2.05984 -0.00011 -0.00010 -0.00031 -0.00041 2.05943 A37 2.07199 0.00007 -0.00002 0.00033 0.00031 2.07230 A38 2.15063 0.00004 0.00012 -0.00004 0.00008 2.15071 A39 2.10622 0.00036 0.00041 0.00039 0.00080 2.10702 A40 2.05661 0.00029 0.00114 -0.00090 0.00024 2.05685 A41 2.10006 -0.00011 -0.00077 0.00102 0.00025 2.10031 A42 2.12479 -0.00018 -0.00036 -0.00009 -0.00046 2.12433 A43 2.23387 -0.00024 -0.00009 -0.00072 -0.00080 2.23307 A44 2.04247 0.00014 0.00032 0.00013 0.00045 2.04292 A45 2.00660 0.00011 -0.00025 0.00062 0.00037 2.00697 A46 1.96672 0.00010 0.00009 0.00014 0.00023 1.96695 A47 2.18615 -0.00020 -0.00020 -0.00023 -0.00043 2.18572 A48 2.12896 0.00009 0.00006 0.00006 0.00013 2.12908 A49 1.95205 -0.00001 0.00006 -0.00010 -0.00004 1.95201 A50 2.09792 0.00004 -0.00029 0.00062 0.00033 2.09825 A51 2.23317 -0.00003 0.00024 -0.00051 -0.00027 2.23290 A52 2.00305 0.00010 -0.00006 0.00035 0.00030 2.00335 A53 2.09800 -0.00004 0.00016 -0.00044 -0.00028 2.09771 A54 2.18213 -0.00006 -0.00011 0.00009 -0.00002 2.18211 A55 2.12042 -0.00003 -0.00028 0.00042 0.00014 2.12056 A56 2.08561 0.00004 0.00016 -0.00019 -0.00003 2.08558 A57 2.07715 -0.00001 0.00012 -0.00024 -0.00011 2.07704 A58 2.10736 0.00006 -0.00004 0.00016 0.00012 2.10748 A59 2.10345 -0.00003 0.00015 -0.00031 -0.00016 2.10329 A60 2.07237 -0.00004 -0.00011 0.00016 0.00005 2.07241 A61 2.09068 -0.00003 -0.00019 0.00030 0.00011 2.09079 A62 2.10106 0.00002 -0.00008 0.00017 0.00008 2.10114 A63 2.09145 0.00001 0.00027 -0.00046 -0.00019 2.09126 A64 2.09300 -0.00001 0.00032 -0.00059 -0.00027 2.09273 A65 2.09442 -0.00036 -0.00027 -0.00000 -0.00027 2.09415 A66 2.09576 0.00037 -0.00005 0.00059 0.00054 2.09631 A67 2.09062 0.00005 -0.00021 0.00046 0.00025 2.09086 A68 2.09071 -0.00002 0.00028 -0.00051 -0.00023 2.09048 A69 2.10186 -0.00004 -0.00007 0.00005 -0.00002 2.10184 A70 2.10756 -0.00006 0.00000 -0.00009 -0.00008 2.10747 A71 2.07601 -0.00002 0.00024 -0.00052 -0.00028 2.07573 A72 2.09962 0.00008 -0.00024 0.00060 0.00036 2.09998 A73 3.12428 0.00152 0.00735 0.01549 0.02285 3.14712 A74 3.14147 0.00001 0.00011 -0.00016 -0.00004 3.14143 D1 -0.01704 0.00012 0.00211 0.00147 0.00359 -0.01346 D2 3.06934 0.00005 0.00115 0.00091 0.00206 3.07140 D3 0.00830 -0.00013 -0.00236 -0.00121 -0.00357 0.00473 D4 3.13950 -0.00004 -0.00038 -0.00089 -0.00127 3.13823 D5 -2.98661 -0.00007 -0.00200 0.00404 0.00204 -2.98457 D6 -0.94413 0.00021 -0.00177 0.00448 0.00271 -0.94142 D7 1.20364 -0.00008 -0.00135 0.00293 0.00158 1.20522 D8 0.00256 0.00007 0.00064 0.00048 0.00113 0.00368 D9 3.13482 -0.00000 0.00030 -0.00061 -0.00030 3.13452 D10 -0.01135 -0.00004 -0.00054 -0.00027 -0.00081 -0.01216 D11 3.13348 -0.00001 0.00057 -0.00119 -0.00061 3.13287 D12 -0.01364 0.00003 0.00009 0.00028 0.00036 -0.01328 D13 -3.03257 0.00002 0.00015 0.00013 0.00028 -3.03229 D14 0.00688 -0.00006 -0.00046 -0.00048 -0.00094 0.00594 D15 -3.12557 0.00001 -0.00013 0.00059 0.00046 -3.12511 D16 0.01662 0.00001 0.00032 -0.00002 0.00030 0.01692 D17 -3.12803 -0.00002 -0.00073 0.00085 0.00011 -3.12792 D18 3.02204 0.00001 0.00028 0.00004 0.00031 3.02235 D19 -0.12261 -0.00002 -0.00077 0.00090 0.00013 -0.12248 D20 1.72359 0.00010 0.00098 -0.00056 0.00042 1.72401 D21 -0.39289 -0.00001 0.00002 0.00031 0.00033 -0.39257 D22 -2.47218 -0.00002 0.00039 -0.00037 0.00003 -2.47216 D23 -1.26897 0.00010 0.00098 -0.00056 0.00043 -1.26854 D24 2.89774 -0.00002 0.00002 0.00031 0.00033 2.89806 D25 0.81845 -0.00002 0.00039 -0.00036 0.00003 0.81848 D26 0.02120 -0.00008 -0.00124 -0.00131 -0.00256 0.01864 D27 -3.06726 0.00000 -0.00030 -0.00076 -0.00106 -3.06832 D28 -0.01511 -0.00002 -0.00060 0.00039 -0.00021 -0.01532 D29 3.13084 0.00001 -0.00011 0.00113 0.00102 3.13186 D30 1.19067 -0.00008 -0.00059 0.00234 0.00174 1.19241 D31 -0.88317 -0.00012 0.00008 0.00183 0.00191 -0.88125 D32 -2.98060 -0.00017 -0.00155 0.00233 0.00078 -2.97982 D33 -3.00349 0.00006 0.00031 0.00182 0.00213 -3.00136 D34 1.20586 0.00003 0.00098 0.00131 0.00230 1.20816 D35 -0.89158 -0.00002 -0.00065 0.00181 0.00117 -0.89041 D36 -0.91173 0.00006 0.00005 0.00208 0.00213 -0.90959 D37 -2.98556 0.00002 0.00073 0.00157 0.00230 -2.98326 D38 1.20018 -0.00003 -0.00090 0.00207 0.00117 1.20135 D39 -0.07979 -0.00010 -0.00100 -0.00346 -0.00446 -0.08425 D40 -3.09730 -0.00015 -0.00179 -0.00329 -0.00508 -3.10238 D41 1.91584 -0.00023 -0.00184 -0.00277 -0.00460 1.91124 D42 -1.10167 -0.00029 -0.00263 -0.00260 -0.00523 -1.10689 D43 -2.25622 0.00005 -0.00071 -0.00208 -0.00279 -2.25902 D44 1.00946 -0.00000 -0.00150 -0.00191 -0.00342 1.00604 D45 0.20971 -0.00005 0.00016 -0.00042 -0.00026 0.20945 D46 -2.95667 -0.00004 -0.00077 0.00134 0.00057 -2.95610 D47 -1.81749 0.00022 0.00143 -0.00120 0.00023 -1.81726 D48 1.29932 0.00022 0.00050 0.00056 0.00106 1.30038 D49 2.37588 -0.00020 -0.00019 -0.00131 -0.00150 2.37439 D50 -0.79049 -0.00020 -0.00112 0.00045 -0.00067 -0.79116 D51 -3.03909 -0.00002 -0.00121 0.00157 0.00036 -3.03873 D52 0.04578 -0.00007 0.00057 -0.00245 -0.00188 0.04390 D53 -0.01783 0.00005 -0.00032 0.00128 0.00096 -0.01688 D54 3.06704 0.00000 0.00146 -0.00275 -0.00129 3.06575 D55 -0.01085 -0.00008 0.00082 -0.00142 -0.00061 -0.01146 D56 3.06776 0.00002 0.00098 -0.00098 -0.00000 3.06775 D57 -3.02997 -0.00012 0.00010 -0.00132 -0.00121 -3.03119 D58 0.04864 -0.00003 0.00027 -0.00088 -0.00061 0.04802 D59 -3.13857 -0.00002 0.00043 -0.00129 -0.00086 -3.13942 D60 -0.03698 -0.00003 -0.00004 -0.00037 -0.00041 -0.03739 D61 0.05824 0.00003 -0.00129 0.00261 0.00132 0.05956 D62 -3.12336 0.00002 -0.00176 0.00353 0.00177 -3.12159 D63 -3.12091 -0.00003 -0.00003 -0.00005 -0.00008 -3.12099 D64 0.06011 0.00001 -0.00004 0.00050 0.00046 0.06058 D65 0.06112 -0.00002 0.00045 -0.00099 -0.00054 0.06058 D66 -3.04104 0.00003 0.00045 -0.00044 0.00000 -3.04103 D67 -0.03013 0.00004 -0.00051 0.00142 0.00091 -0.02922 D68 3.07012 0.00000 -0.00051 0.00085 0.00035 3.07047 D69 3.05273 0.00009 0.00038 -0.00011 0.00027 3.05300 D70 -0.02434 -0.00002 0.00015 -0.00049 -0.00034 -0.02468 D71 0.03464 0.00004 0.00029 0.00076 0.00105 0.03569 D72 3.11618 -0.00004 -0.00076 0.00015 -0.00061 3.11557 D73 -3.08260 0.00004 0.00120 -0.00097 0.00024 -3.08236 D74 -0.00105 -0.00004 0.00015 -0.00158 -0.00143 -0.00248 D75 0.00183 0.00012 0.00226 0.00076 0.00302 0.00485 D76 3.13882 0.00008 0.00175 -0.00002 0.00172 3.14054 D77 -3.12837 0.00001 0.00009 0.00040 0.00049 -3.12788 D78 0.00862 -0.00002 -0.00042 -0.00038 -0.00081 0.00781 D79 -3.10455 0.00001 -0.00143 0.00253 0.00110 -3.10345 D80 0.03456 0.00001 -0.00148 0.00274 0.00127 0.03583 D81 0.04188 0.00005 -0.00089 0.00335 0.00246 0.04435 D82 -3.10219 0.00005 -0.00094 0.00357 0.00263 -3.09956 D83 3.14045 0.00000 -0.00016 0.00033 0.00018 3.14062 D84 0.00287 0.00001 -0.00024 0.00061 0.00037 0.00324 D85 0.00133 -0.00000 -0.00011 0.00012 0.00001 0.00133 D86 -3.13625 0.00000 -0.00020 0.00039 0.00020 -3.13605 D87 -3.14050 -0.00000 0.00013 -0.00033 -0.00020 -3.14070 D88 0.00136 -0.00001 0.00011 -0.00035 -0.00024 0.00112 D89 -0.00133 0.00000 0.00008 -0.00012 -0.00004 -0.00136 D90 3.14053 -0.00000 0.00006 -0.00014 -0.00008 3.14045 D91 -0.00053 0.00000 0.00005 -0.00004 0.00001 -0.00052 D92 -3.14060 0.00000 -0.00000 0.00007 0.00007 -3.14053 D93 3.13712 -0.00000 0.00013 -0.00031 -0.00018 3.13694 D94 -0.00295 -0.00000 0.00008 -0.00020 -0.00012 -0.00307 D95 -0.00029 -0.00000 0.00004 -0.00004 -0.00000 -0.00029 D96 -3.14071 -0.00000 0.00003 -0.00008 -0.00005 -3.14076 D97 3.13979 -0.00000 0.00009 -0.00015 -0.00006 3.13973 D98 -0.00063 -0.00000 0.00008 -0.00019 -0.00011 -0.00074 D99 0.00029 -0.00000 -0.00006 0.00004 -0.00003 0.00026 D100 -3.14120 0.00000 -0.00001 0.00002 0.00002 -3.14119 D101 3.14071 0.00000 -0.00006 0.00008 0.00002 3.14073 D102 -0.00079 0.00000 -0.00000 0.00006 0.00006 -0.00072 D103 0.00053 0.00000 0.00000 0.00004 0.00004 0.00057 D104 -3.14133 0.00000 0.00003 0.00006 0.00009 -3.14125 D105 -3.14116 -0.00000 -0.00005 0.00005 0.00000 -3.14116 D106 0.00016 0.00000 -0.00003 0.00008 0.00005 0.00020 Item Value Threshold Converged? Maximum Force 0.001519 0.000002 NO RMS Force 0.000156 0.000001 NO Maximum Displacement 0.038462 0.000006 NO RMS Displacement 0.003971 0.000004 NO Predicted change in Energy=-2.201254D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.186452 5.354145 7.779219 2 9 0 0.036609 7.359393 1.076368 3 9 0 2.831857 10.162807 4.825089 4 8 0 2.573186 5.931768 5.055035 5 1 0 1.623264 5.750102 5.056098 6 7 0 4.942062 6.185324 1.640032 7 7 0 4.792332 8.225514 2.635337 8 7 0 4.641112 7.228012 3.550059 9 7 0 1.777349 7.734438 8.788895 10 7 0 0.071969 9.110784 16.073814 11 6 0 4.972859 7.539997 1.515910 12 6 0 4.721342 6.028794 2.934409 13 6 0 4.282530 7.530059 4.914752 14 6 0 2.764082 7.331270 5.159173 15 6 0 1.973620 8.094930 4.050585 16 6 0 1.290571 7.376817 3.067111 17 6 0 0.695995 8.066164 2.018937 18 6 0 0.722854 9.460027 1.941598 19 6 0 1.426435 10.148447 2.907226 20 6 0 2.048447 9.481550 3.928149 21 6 0 2.375421 7.851236 6.485380 22 6 0 2.092994 7.132353 7.629596 23 6 0 1.813280 5.509845 9.420903 24 6 0 1.630353 6.850245 9.789443 25 6 0 1.296810 7.313409 11.139075 26 6 0 1.181358 6.418781 12.213322 27 6 0 0.866551 6.873597 13.482716 28 6 0 0.660544 8.244442 13.701059 29 6 0 0.774682 9.148256 12.632838 30 6 0 1.089838 8.682245 11.368299 31 6 0 0.337415 8.717073 15.005849 32 1 0 5.142923 8.041975 0.573118 33 1 0 4.616217 5.096186 3.469598 34 1 0 1.258126 6.294023 3.071202 35 1 0 0.159888 9.951370 1.149360 36 1 0 2.320165 8.929294 6.595955 37 1 0 1.734428 4.631278 10.047049 38 1 0 1.341410 5.355693 12.064661 39 1 0 0.779740 6.176805 14.309257 40 1 0 0.615379 10.207504 12.804048 41 1 0 1.180459 9.372996 10.537062 42 1 0 4.566796 8.562162 5.112028 43 1 0 4.825297 6.864885 5.591386 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.319225 0.000000 3 F 5.680375 5.452105 0.000000 4 O 2.811475 4.929718 4.245171 0.000000 5 H 2.808799 4.576630 4.581050 0.967137 0.000000 6 N 6.780403 5.075394 5.515244 4.163905 4.782609 7 N 6.441653 5.079119 3.520168 4.005099 4.693691 8 N 5.236653 5.228561 3.675884 2.867319 3.682360 9 N 2.617748 7.915422 4.766626 4.221929 4.230260 10 N 9.347924 15.099404 11.630028 11.737791 11.622855 11 C 7.195211 4.959070 4.734310 4.568395 5.191959 12 C 5.509356 5.212440 4.922894 3.020106 3.765278 13 C 4.163330 5.726269 3.007300 2.344370 3.203111 14 C 3.332765 4.910112 2.851982 1.416296 1.952481 15 C 4.632485 3.624774 2.369080 2.459202 2.575272 16 C 5.205552 2.352824 3.637002 2.772203 2.590937 17 C 6.538911 1.350093 4.102719 4.159012 3.930434 18 C 7.285479 2.373230 3.640922 5.056267 4.926905 19 C 6.877447 3.614205 2.377733 4.869138 4.899166 20 C 5.646704 4.084568 1.371986 3.761140 3.921320 21 C 2.818722 5.913490 2.882405 2.401949 2.650161 22 C 1.786937 6.872049 4.194619 2.881034 2.958742 23 C 1.690747 8.729757 6.618841 4.451548 4.375540 24 C 2.566819 8.872255 6.087814 4.913975 4.859518 25 C 3.989838 10.141415 7.095199 6.368172 6.289126 26 C 4.669575 11.235076 8.445582 7.308587 7.201962 27 C 6.048202 12.443563 9.467619 8.650171 8.534796 28 C 6.763905 12.671047 9.336893 9.152071 9.048973 29 C 6.320284 11.717370 8.137703 8.426358 8.347126 30 C 5.016005 10.429912 6.931110 7.044342 6.980393 31 C 8.182444 13.998722 10.581127 10.572384 10.462020 32 H 8.239724 5.176255 5.283769 5.580690 6.143109 33 H 4.954103 5.641140 5.540031 2.717679 3.449979 34 H 4.889845 2.570307 4.529927 2.407530 2.090212 35 H 8.318442 2.595934 4.549187 6.102090 5.920703 36 H 3.768247 6.176168 2.217960 3.379885 3.600568 37 H 2.422791 9.528815 7.685767 5.226375 5.116026 38 H 4.367965 11.245440 8.817096 7.140308 7.025309 39 H 6.730305 13.306393 10.490416 9.429587 9.301320 40 H 7.160466 12.082433 8.281217 9.064333 8.995276 41 H 4.976835 9.740006 5.998129 6.620753 6.585013 42 H 4.803261 6.185127 2.377900 3.301015 4.071263 43 H 3.745991 6.600110 3.929033 2.496073 3.432533 6 7 8 9 10 6 N 0.000000 7 N 2.274956 0.000000 8 N 2.196809 1.361834 0.000000 9 N 7.970032 6.870048 5.991912 0.000000 10 N 15.511615 14.270886 13.463519 7.607411 0.000000 11 C 1.360696 1.325006 2.084503 7.946408 15.440812 12 C 1.322358 2.218121 1.350402 6.771360 14.274428 13 C 3.600984 2.437065 1.442983 4.618083 12.031300 14 C 4.294315 3.359050 2.474500 3.782997 11.381719 15 C 4.274227 3.156757 2.849138 4.756055 12.215002 16 C 4.097511 3.628917 3.388436 5.753578 13.178238 17 C 4.659422 4.145517 4.314021 6.863796 14.107452 18 C 5.349425 4.308822 4.787670 7.139684 14.151507 19 C 5.447179 3.885982 4.390480 6.367465 13.276685 20 C 4.947079 3.282971 3.455907 5.172306 12.311016 21 C 5.730647 4.561181 3.760037 2.382753 9.941349 22 C 6.699920 5.781354 4.810892 1.343917 8.905254 23 C 8.413531 7.892624 6.739106 2.312907 7.762741 24 C 8.821702 7.941706 6.938104 1.343317 6.857982 25 C 10.236809 9.239273 8.293661 2.435473 5.392814 26 C 11.224609 10.394287 9.363593 3.716565 4.835393 27 C 12.543232 11.614863 10.631585 4.858246 3.514279 28 C 12.963014 11.811953 10.950838 5.063271 2.593633 29 C 12.123852 10.814018 10.056515 4.216648 3.512197 30 C 10.757017 9.496404 8.709261 2.832726 4.833382 31 C 14.361670 13.157411 12.327783 6.456740 1.168769 32 H 2.150768 2.099845 3.126744 8.883730 16.344067 33 H 2.153998 3.243409 2.133490 6.581372 13.986903 34 H 3.953663 4.051080 3.542066 5.919155 13.356984 35 H 6.106804 5.162000 5.767269 8.117479 14.948366 36 H 6.242186 4.721590 4.190303 2.555644 9.742543 37 H 9.131370 8.786511 7.576458 3.348789 7.691010 38 H 11.060103 10.443031 9.321592 4.071746 5.637862 39 H 13.335451 12.513133 11.479354 5.822013 3.496117 40 H 12.630652 11.170403 10.522367 4.856716 3.491341 41 H 10.171925 8.763538 8.086735 2.469259 5.652710 42 H 4.224327 2.509621 2.055535 4.688869 11.860237 43 H 4.011064 3.254324 2.081539 4.502240 11.726870 11 12 13 14 15 11 C 0.000000 12 C 2.087854 0.000000 13 C 3.468253 2.523511 0.000000 14 C 4.265633 3.236802 1.550788 0.000000 15 C 3.965850 3.614519 2.529216 1.561082 0.000000 16 C 3.999012 3.688491 3.519812 2.559303 1.396232 17 C 4.338370 4.603518 4.640731 3.831205 2.400155 18 C 4.682977 5.361618 5.023516 4.364746 2.806373 19 C 4.617023 5.275291 4.363874 3.846694 2.413216 20 C 4.259192 4.478104 3.126153 2.579003 1.394024 21 C 5.615976 4.629691 2.491404 1.476566 2.479730 22 C 6.770299 5.492799 3.510359 2.567668 3.708116 23 C 8.751764 7.127464 5.521219 4.731169 5.962273 24 C 8.949829 7.564422 5.590957 4.791255 5.882309 25 C 10.303882 8.982995 6.906784 6.157307 7.163486 26 C 11.404702 9.938903 8.007580 7.286883 8.370629 27 C 12.669266 11.262321 9.247154 8.549354 9.575090 28 C 12.944889 11.718359 9.530389 8.844353 9.740543 29 C 11.991550 10.925506 8.630899 7.944483 8.729376 30 C 10.651392 9.558197 7.291714 6.571261 7.394251 31 C 14.312627 13.121178 10.899687 10.235535 11.094234 32 H 1.081555 3.131505 4.455572 5.214967 4.705323 33 H 3.149016 1.080388 2.850185 3.358671 4.038977 34 H 4.215523 3.476051 3.751464 2.775501 2.171264 35 H 5.395718 6.275338 6.085811 5.452096 3.892698 36 H 5.896931 5.252187 2.938568 2.194330 2.700957 37 H 9.577495 7.839921 6.421544 5.678158 6.929046 38 H 11.368147 9.759022 8.031143 7.322067 8.492852 39 H 13.531824 12.039323 10.117191 9.433686 10.504518 40 H 12.390532 11.477383 9.102621 8.445932 9.106641 41 H 9.956072 9.028946 6.680541 5.966422 6.658599 42 H 3.760555 3.344228 1.088559 2.183368 2.840692 43 H 4.133650 2.787361 1.093109 2.157065 3.466864 16 17 18 19 20 16 C 0.000000 17 C 1.388304 0.000000 18 C 2.434923 1.396266 0.000000 19 C 2.779561 2.378761 1.378908 0.000000 20 C 2.397011 2.734508 2.388314 1.368917 0.000000 21 C 3.617532 4.776586 5.095600 4.356712 3.050290 22 C 4.638956 5.856885 6.296719 5.642863 4.384224 23 C 6.643003 7.910259 8.528363 8.005890 6.782337 24 C 6.751479 7.920369 8.320047 7.634437 6.438426 25 C 8.072215 9.170852 9.462081 8.707329 7.567248 26 C 9.196898 10.338033 10.722300 10.028653 8.875612 27 C 10.436371 11.526904 11.828257 11.085084 9.974369 28 C 10.687870 11.683536 11.822286 10.987204 9.948190 29 C 9.742036 10.669208 10.695910 9.798606 8.803702 30 C 8.405603 9.377912 9.465850 8.593765 7.544114 31 C 12.051483 13.008157 13.091035 12.231577 11.235101 32 H 4.637138 4.676124 4.839485 4.868014 4.785853 33 H 4.052554 5.127701 6.044516 6.001359 5.102463 34 H 1.083288 2.136290 3.403837 3.861581 3.394008 35 H 3.403607 2.144196 1.089031 2.175563 3.392499 36 H 3.990362 4.932749 4.949355 3.986453 2.737884 37 H 7.513623 8.793598 9.488858 9.028349 7.814389 38 H 9.221900 10.424960 10.940959 10.336167 9.150160 39 H 11.317545 12.434977 12.796162 12.091256 10.968061 40 H 10.162510 10.995929 10.888668 9.930175 9.020104 41 H 7.732854 8.631394 8.608076 7.673084 6.666552 42 H 4.039848 4.979590 5.062971 4.152026 2.930687 43 H 4.373594 5.590760 6.073364 5.434957 4.162234 21 22 23 24 25 21 C 0.000000 22 C 1.380503 0.000000 23 C 3.796763 2.433013 0.000000 24 C 3.531846 2.226782 1.402126 0.000000 25 C 4.807238 3.603211 2.543953 1.465360 0.000000 26 C 6.023872 4.727664 3.003846 2.502588 1.402746 27 C 7.224622 5.985827 4.387988 3.771499 2.423058 28 C 7.427074 6.336507 5.208316 4.264394 2.799182 29 C 6.483506 5.552859 4.963189 3.754720 2.422934 30 C 5.117245 4.169699 3.792076 2.478138 1.403244 31 C 8.803495 7.746128 6.607276 5.689255 4.224056 32 H 6.530719 7.741018 9.786803 9.934737 11.267779 33 H 4.659014 5.274297 6.591328 7.206424 8.646121 34 H 3.915338 4.709432 6.421980 6.751495 8.132110 35 H 6.147541 7.326474 9.533062 9.296788 10.394510 36 H 1.085121 2.085430 4.464291 3.872550 4.929328 37 H 4.844016 3.496859 1.081737 2.236293 2.928797 38 H 6.198814 4.836445 2.689960 2.737480 2.165952 39 H 8.158613 6.874269 5.040738 4.648202 3.407240 40 H 6.969599 6.197972 5.911737 4.624847 3.407678 41 H 4.489968 3.782402 4.070652 2.669384 2.148920 42 H 2.682096 3.808175 5.955241 5.782004 6.969755 43 H 2.788191 3.419256 5.057032 5.275562 6.590011 26 27 28 29 30 26 C 0.000000 27 C 1.384674 0.000000 28 C 2.411981 1.403327 0.000000 29 C 2.791310 2.429980 1.403924 0.000000 30 C 2.417791 2.791384 2.411998 1.384033 0.000000 31 C 3.713838 2.449147 1.424875 2.451184 3.714717 32 H 12.402544 13.649549 13.873556 12.874091 11.548739 33 H 9.486844 10.838898 11.412347 10.730406 9.364008 34 H 9.143293 10.434982 10.823821 9.990257 8.635609 35 H 11.659067 12.731210 12.677122 11.527932 10.339352 36 H 6.257345 7.332554 7.328429 6.235416 4.934572 37 H 2.862479 4.193448 5.249759 5.292494 4.309470 38 H 1.085298 2.130822 3.389136 3.876536 3.407955 39 H 2.147741 1.084540 2.158527 3.411734 3.875903 40 H 3.876044 3.411541 2.158769 1.084757 2.147767 41 H 3.396651 3.875875 3.399239 2.146495 1.084576 42 H 8.153751 9.306529 9.440932 8.443116 7.158532 43 H 7.571481 8.828636 9.220365 8.438205 7.115418 31 32 33 34 35 31 C 0.000000 32 H 15.226700 0.000000 33 H 12.825913 4.164696 0.000000 34 H 12.212889 4.938361 3.587521 0.000000 35 H 13.912487 5.367353 6.986786 4.275020 0.000000 36 H 8.643069 6.710429 5.453318 4.527302 5.947843 37 H 6.575337 10.630431 7.196090 7.187073 10.485772 38 H 4.577932 12.398515 9.201457 9.042660 11.902102 39 H 2.670927 14.532644 11.549220 11.248843 13.704541 40 H 2.673308 13.220583 11.369443 10.509840 11.666397 41 H 4.594672 10.805226 8.946764 8.076210 9.460710 42 H 10.761011 4.604804 3.835754 4.500747 6.087156 43 H 10.592628 5.164247 2.770198 4.404761 7.143110 36 37 38 39 40 36 H 0.000000 37 H 5.543111 0.000000 38 H 6.605705 2.179449 0.000000 39 H 8.333314 4.633195 2.455179 0.000000 40 H 6.563576 6.320412 4.961238 4.305718 0.000000 41 H 4.126515 4.799050 4.300952 4.960410 2.480916 42 H 2.717384 6.915822 8.308049 10.228428 8.802728 43 H 3.398033 5.864759 7.504560 9.635416 8.995499 41 42 43 41 H 0.000000 42 H 6.446373 0.000000 43 H 6.635900 1.782514 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): 0.3453718 0.0570052 0.0543049 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 2809.7198651869 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ 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-31113.chk" B after Tr= 0.004956 -0.002789 0.002542 Rot= 1.000000 0.000084 0.000006 -0.000167 Ang= 0.02 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36939243. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2673. Iteration 1 A*A^-1 deviation from orthogonality is 2.36D-15 for 3308 1780. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2673. Iteration 1 A^-1*A deviation from orthogonality is 1.96D-15 for 2672 2478. EnCoef did 7 forward-backward iterations Error on total polarization charges = 0.00899 SCF Done: E(RM06L) = -1754.61474290 A.U. after 10 cycles NFock= 10 Conv=0.99D-08 -V/T= 2.0065 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000042601 -0.000110251 -0.000046511 2 9 0.000061812 0.000059690 0.000131021 3 9 -0.000098767 0.000035775 -0.000169227 4 8 -0.000141442 -0.000314833 -0.000035280 5 1 0.000180309 0.000013754 -0.000051338 6 7 -0.000050084 -0.000342730 0.000067287 7 7 -0.000002312 0.000420947 0.000096560 8 7 0.000077076 -0.000021957 -0.000233530 9 7 0.000004534 0.000031496 -0.000201068 10 7 0.000006424 -0.000198938 0.000124150 11 6 -0.000037922 -0.000170668 0.000505181 12 6 0.000012110 -0.000099846 -0.000332892 13 6 0.000068420 0.000106341 -0.000077154 14 6 0.000213816 0.000390193 -0.000049574 15 6 -0.000229343 -0.000309927 -0.000082984 16 6 0.000060402 0.000024144 0.000060303 17 6 -0.000054929 -0.000306574 -0.000184713 18 6 0.000036333 0.000432185 0.000007319 19 6 0.000014709 -0.000367328 0.000066901 20 6 0.000016777 0.000528073 0.000033969 21 6 -0.000031115 0.000087480 0.000066738 22 6 -0.000001590 0.000147299 0.000129957 23 6 -0.000022508 0.000028783 0.000192534 24 6 0.000026760 -0.000233652 -0.000018769 25 6 -0.000007808 -0.000040957 0.000023879 26 6 0.000014636 -0.000135312 0.000063861 27 6 0.000013228 -0.000135196 -0.000003525 28 6 0.000000021 -0.000230558 0.000170299 29 6 -0.000007453 0.000160094 -0.000046342 30 6 -0.000053286 0.000174563 0.000054190 31 6 -0.000009475 0.000429149 -0.000317272 32 1 -0.000036931 -0.000062360 0.000161796 33 1 0.000042689 0.000080491 -0.000079536 34 1 0.000014997 0.000074910 0.000008245 35 1 0.000028374 -0.000050704 0.000075695 36 1 0.000005132 -0.000137672 0.000014019 37 1 0.000002359 0.000094865 -0.000049245 38 1 -0.000008147 0.000112106 0.000015635 39 1 0.000008842 0.000050141 -0.000086632 40 1 0.000013305 -0.000077870 -0.000026310 41 1 -0.000010880 -0.000059903 0.000085729 42 1 0.000002775 -0.000136494 0.000019483 43 1 -0.000079243 0.000061251 -0.000082853 ------------------------------------------------------------------- Cartesian Forces: Max 0.000528073 RMS 0.000153133 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000515550 RMS 0.000107843 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= -1.66D-05 DEPred=-2.20D-05 R= 7.52D-01 TightC=F SS= 1.41D+00 RLast= 2.81D-02 DXNew= 5.9918D-01 8.4407D-02 Trust test= 7.52D-01 RLast= 2.81D-02 DXMaxT set to 3.56D-01 ITU= 1 0 1 0 -1 1 0 Eigenvalues --- 0.00343 0.00900 0.01066 0.01132 0.01175 Eigenvalues --- 0.01341 0.01472 0.01567 0.01682 0.01699 Eigenvalues --- 0.01757 0.01801 0.01827 0.02005 0.02044 Eigenvalues --- 0.02048 0.02115 0.02123 0.02128 0.02133 Eigenvalues --- 0.02164 0.02172 0.02174 0.02176 0.02183 Eigenvalues --- 0.02209 0.02212 0.02218 0.02267 0.02292 Eigenvalues --- 0.02322 0.02427 0.02446 0.02478 0.02570 Eigenvalues --- 0.03454 0.04660 0.05483 0.06607 0.07118 Eigenvalues --- 0.07410 0.08269 0.09296 0.12614 0.13996 Eigenvalues --- 0.15642 0.15982 0.15992 0.16000 0.16000 Eigenvalues --- 0.16000 0.16002 0.16006 0.16015 0.16081 Eigenvalues --- 0.16378 0.17248 0.18856 0.22031 0.22146 Eigenvalues --- 0.22426 0.22953 0.23419 0.23519 0.23660 Eigenvalues --- 0.23742 0.23979 0.24591 0.24904 0.24941 Eigenvalues --- 0.24988 0.24997 0.25185 0.25365 0.26017 Eigenvalues --- 0.26318 0.26459 0.27777 0.31108 0.32197 Eigenvalues --- 0.34161 0.34281 0.34815 0.34884 0.34955 Eigenvalues --- 0.35049 0.35140 0.35169 0.35281 0.35405 Eigenvalues --- 0.35591 0.35676 0.35901 0.36260 0.37057 Eigenvalues --- 0.39727 0.41409 0.41583 0.41947 0.42281 Eigenvalues --- 0.43443 0.43654 0.44143 0.45119 0.45223 Eigenvalues --- 0.46081 0.46159 0.46682 0.46733 0.48198 Eigenvalues --- 0.48746 0.49279 0.50725 0.51051 0.51811 Eigenvalues --- 0.53070 0.53625 0.53982 0.55200 0.56059 Eigenvalues --- 0.58705 0.64557 1.22393 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 7 6 5 4 RFO step: Lambda=-1.26207889D-05. DidBck=F Rises=F RFO-DIIS coefs: 0.87373 0.09278 0.16503 -0.13153 Iteration 1 RMS(Cart)= 0.00713369 RMS(Int)= 0.00001238 Iteration 2 RMS(Cart)= 0.00002471 RMS(Int)= 0.00000066 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000066 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.37682 0.00011 -0.00010 0.00063 0.00053 3.37735 R2 3.19505 0.00007 -0.00007 0.00059 0.00052 3.19557 R3 2.55131 -0.00015 0.00011 -0.00055 -0.00044 2.55087 R4 2.59268 -0.00015 0.00019 -0.00082 -0.00063 2.59205 R5 1.82762 -0.00018 0.00008 -0.00013 -0.00005 1.82758 R6 2.67641 0.00030 -0.00014 0.00083 0.00069 2.67710 R7 2.57134 0.00010 -0.00004 0.00013 0.00009 2.57143 R8 2.49889 -0.00045 0.00002 -0.00046 -0.00045 2.49845 R9 2.57349 -0.00023 -0.00009 0.00003 -0.00006 2.57343 R10 2.50390 -0.00008 0.00004 -0.00015 -0.00011 2.50379 R11 2.55189 0.00019 -0.00002 0.00029 0.00027 2.55216 R12 2.72684 -0.00013 0.00004 -0.00031 -0.00027 2.72657 R13 2.53963 -0.00010 0.00012 -0.00041 -0.00029 2.53935 R14 2.53850 0.00014 -0.00007 0.00032 0.00026 2.53876 R15 2.20865 0.00004 -0.00001 0.00001 0.00001 2.20866 R16 2.04384 -0.00017 0.00007 -0.00026 -0.00019 2.04365 R17 2.04164 -0.00012 0.00009 -0.00019 -0.00010 2.04153 R18 2.93056 -0.00004 0.00005 -0.00019 -0.00014 2.93043 R19 2.05708 -0.00012 0.00014 -0.00026 -0.00013 2.05695 R20 2.06568 -0.00013 0.00008 -0.00020 -0.00012 2.06556 R21 2.95002 0.00018 -0.00036 0.00084 0.00049 2.95050 R22 2.79031 0.00013 0.00007 0.00007 0.00013 2.79044 R23 2.63850 -0.00008 0.00009 -0.00023 -0.00015 2.63835 R24 2.63432 0.00039 -0.00036 0.00096 0.00060 2.63492 R25 2.62351 0.00000 0.00001 0.00003 0.00004 2.62355 R26 2.04712 -0.00008 0.00004 -0.00009 -0.00005 2.04707 R27 2.63856 0.00019 -0.00015 0.00055 0.00040 2.63896 R28 2.60576 -0.00018 0.00019 -0.00082 -0.00062 2.60514 R29 2.05797 -0.00009 0.00008 -0.00021 -0.00013 2.05784 R30 2.58688 -0.00023 0.00014 -0.00061 -0.00046 2.58642 R31 2.60877 0.00008 0.00006 0.00006 0.00012 2.60890 R32 2.05058 -0.00014 0.00012 -0.00032 -0.00019 2.05039 R33 2.64963 -0.00014 0.00009 -0.00050 -0.00041 2.64922 R34 2.04419 -0.00011 0.00008 -0.00020 -0.00012 2.04407 R35 2.76913 0.00007 -0.00003 0.00015 0.00012 2.76925 R36 2.65080 0.00003 -0.00002 0.00004 0.00003 2.65083 R37 2.65175 0.00011 -0.00008 0.00024 0.00016 2.65191 R38 2.61666 -0.00007 0.00008 -0.00021 -0.00014 2.61652 R39 2.05092 -0.00011 0.00008 -0.00017 -0.00008 2.05083 R40 2.65190 0.00008 -0.00006 0.00017 0.00012 2.65202 R41 2.04948 -0.00010 0.00007 -0.00015 -0.00008 2.04941 R42 2.65303 0.00002 -0.00002 0.00005 0.00003 2.65306 R43 2.69262 -0.00010 0.00007 -0.00020 -0.00014 2.69249 R44 2.61544 -0.00011 0.00008 -0.00023 -0.00015 2.61529 R45 2.04989 -0.00008 0.00006 -0.00011 -0.00005 2.04984 R46 2.04955 -0.00011 0.00009 -0.00021 -0.00012 2.04943 A1 1.54891 0.00000 0.00012 -0.00026 -0.00015 1.54877 A2 1.89433 0.00004 -0.00009 -0.00002 -0.00012 1.89421 A3 1.78331 -0.00029 -0.00009 -0.00035 -0.00044 1.78287 A4 1.77587 -0.00046 -0.00006 -0.00064 -0.00070 1.77517 A5 1.91521 0.00024 0.00003 0.00027 0.00031 1.91552 A6 2.10542 -0.00016 0.00008 -0.00049 -0.00041 2.10501 A7 2.25469 -0.00009 -0.00011 0.00015 0.00004 2.25473 A8 1.95339 0.00002 0.00014 -0.00014 0.00000 1.95339 A9 2.02076 0.00046 0.00009 0.00067 0.00076 2.02152 A10 2.14736 -0.00021 -0.00005 -0.00027 -0.00032 2.14704 A11 2.11502 -0.00025 -0.00003 -0.00041 -0.00044 2.11458 A12 1.92949 0.00004 0.00004 0.00003 0.00007 1.92956 A13 2.21844 -0.00006 -0.00005 -0.00009 -0.00015 2.21829 A14 2.13525 0.00001 0.00002 0.00006 0.00008 2.13533 A15 1.94502 -0.00006 0.00010 -0.00007 0.00003 1.94504 A16 1.88070 0.00008 -0.00010 0.00089 0.00078 1.88148 A17 1.91203 -0.00004 -0.00004 -0.00056 -0.00061 1.91143 A18 1.92695 0.00006 -0.00003 0.00057 0.00054 1.92748 A19 1.88664 -0.00003 -0.00002 -0.00062 -0.00064 1.88600 A20 1.91252 -0.00002 0.00010 -0.00021 -0.00011 1.91241 A21 1.82043 -0.00019 0.00036 -0.00138 -0.00102 1.81941 A22 1.94220 -0.00003 0.00025 -0.00077 -0.00051 1.94169 A23 1.95901 0.00006 0.00058 -0.00105 -0.00047 1.95854 A24 1.89775 0.00020 -0.00048 0.00148 0.00099 1.89875 A25 1.93280 0.00004 -0.00035 0.00117 0.00082 1.93362 A26 1.90952 -0.00008 -0.00037 0.00057 0.00020 1.90972 A27 2.09015 -0.00017 0.00049 -0.00098 -0.00049 2.08966 A28 2.11973 0.00023 -0.00057 0.00101 0.00044 2.12017 A29 2.06688 -0.00006 0.00003 0.00007 0.00010 2.06698 A30 2.07824 0.00008 -0.00015 0.00055 0.00039 2.07863 A31 2.12478 -0.00005 0.00015 -0.00043 -0.00027 2.12451 A32 2.07869 -0.00003 -0.00000 -0.00014 -0.00014 2.07855 A33 2.06728 -0.00000 0.00000 0.00009 0.00009 2.06737 A34 2.08670 0.00006 -0.00007 0.00025 0.00017 2.08687 A35 2.12853 -0.00006 0.00007 -0.00035 -0.00028 2.12825 A36 2.05943 -0.00006 0.00018 -0.00082 -0.00063 2.05879 A37 2.07230 0.00002 -0.00011 0.00043 0.00032 2.07263 A38 2.15071 0.00004 -0.00007 0.00037 0.00029 2.15101 A39 2.10702 0.00021 -0.00043 0.00194 0.00151 2.10853 A40 2.05685 0.00022 -0.00055 0.00150 0.00094 2.05780 A41 2.10031 -0.00012 0.00023 -0.00008 0.00014 2.10045 A42 2.12433 -0.00011 0.00030 -0.00141 -0.00110 2.12323 A43 2.23307 0.00008 0.00038 -0.00034 0.00004 2.23311 A44 2.04292 -0.00001 -0.00033 0.00056 0.00023 2.04315 A45 2.00697 -0.00007 -0.00005 -0.00022 -0.00027 2.00670 A46 1.96695 -0.00003 -0.00017 0.00017 0.00000 1.96695 A47 2.18572 0.00006 0.00030 -0.00034 -0.00005 2.18567 A48 2.12908 -0.00003 -0.00007 0.00009 0.00003 2.12911 A49 1.95201 -0.00001 -0.00002 -0.00000 -0.00003 1.95198 A50 2.09825 0.00002 0.00004 0.00004 0.00008 2.09833 A51 2.23290 -0.00001 -0.00002 -0.00003 -0.00005 2.23284 A52 2.00335 0.00002 -0.00008 0.00025 0.00017 2.00351 A53 2.09771 0.00003 0.00004 -0.00016 -0.00012 2.09759 A54 2.18211 -0.00005 0.00005 -0.00009 -0.00004 2.18207 A55 2.12056 -0.00004 0.00009 -0.00015 -0.00006 2.12050 A56 2.08558 0.00004 -0.00006 0.00016 0.00010 2.08568 A57 2.07704 0.00001 -0.00002 -0.00002 -0.00004 2.07700 A58 2.10748 -0.00002 0.00001 0.00001 0.00002 2.10750 A59 2.10329 0.00001 -0.00002 -0.00003 -0.00005 2.10324 A60 2.07241 0.00001 0.00000 0.00003 0.00003 2.07244 A61 2.09079 -0.00001 0.00002 -0.00002 0.00001 2.09079 A62 2.10114 -0.00001 0.00004 -0.00006 -0.00003 2.10111 A63 2.09126 0.00003 -0.00006 0.00008 0.00002 2.09128 A64 2.09273 0.00004 -0.00006 0.00005 -0.00001 2.09272 A65 2.09415 0.00009 0.00003 0.00006 0.00008 2.09424 A66 2.09631 -0.00014 0.00003 -0.00011 -0.00008 2.09623 A67 2.09086 -0.00004 0.00004 -0.00005 -0.00000 2.09086 A68 2.09048 0.00003 -0.00006 0.00008 0.00002 2.09050 A69 2.10184 0.00001 0.00002 -0.00003 -0.00001 2.10183 A70 2.10747 0.00002 -0.00000 0.00003 0.00003 2.10750 A71 2.07573 -0.00000 -0.00002 -0.00007 -0.00009 2.07564 A72 2.09998 -0.00002 0.00002 0.00004 0.00006 2.10005 A73 3.14712 -0.00052 0.00034 -0.00722 -0.00688 3.14025 A74 3.14143 0.00002 0.00019 0.00033 0.00052 3.14195 D1 -0.01346 -0.00004 -0.00282 0.00246 -0.00036 -0.01382 D2 3.07140 -0.00003 -0.00165 0.00094 -0.00071 3.07069 D3 0.00473 0.00003 0.00292 -0.00275 0.00017 0.00490 D4 3.13823 0.00001 0.00080 -0.00065 0.00014 3.13837 D5 -2.98457 -0.00002 0.00040 0.00041 0.00082 -2.98375 D6 -0.94142 0.00009 0.00016 0.00100 0.00116 -0.94026 D7 1.20522 0.00001 0.00030 0.00041 0.00071 1.20593 D8 0.00368 -0.00002 -0.00080 0.00075 -0.00005 0.00363 D9 3.13452 0.00001 -0.00005 0.00011 0.00006 3.13458 D10 -0.01216 0.00001 0.00073 -0.00067 0.00006 -0.01209 D11 3.13287 0.00002 -0.00003 0.00031 0.00028 3.13315 D12 -0.01328 -0.00000 -0.00002 0.00004 0.00003 -0.01325 D13 -3.03229 0.00001 -0.00001 0.00052 0.00050 -3.03178 D14 0.00594 0.00001 0.00052 -0.00050 0.00002 0.00596 D15 -3.12511 -0.00001 -0.00022 0.00012 -0.00010 -3.12520 D16 0.01692 -0.00000 -0.00048 0.00043 -0.00005 0.01687 D17 -3.12792 -0.00000 0.00024 -0.00050 -0.00026 -3.12817 D18 3.02235 -0.00002 -0.00046 -0.00016 -0.00062 3.02173 D19 -0.12248 -0.00002 0.00025 -0.00108 -0.00083 -0.12331 D20 1.72401 0.00008 -0.00009 0.00103 0.00094 1.72495 D21 -0.39257 -0.00001 -0.00004 -0.00021 -0.00026 -0.39282 D22 -2.47216 -0.00002 -0.00008 -0.00016 -0.00024 -2.47240 D23 -1.26854 0.00007 -0.00010 0.00161 0.00151 -1.26703 D24 2.89806 -0.00002 -0.00005 0.00037 0.00031 2.89838 D25 0.81848 -0.00002 -0.00009 0.00042 0.00033 0.81880 D26 0.01864 0.00004 0.00190 -0.00145 0.00045 0.01909 D27 -3.06832 0.00003 0.00076 0.00003 0.00079 -3.06753 D28 -0.01532 -0.00002 0.00036 -0.00069 -0.00032 -0.01565 D29 3.13186 -0.00002 -0.00044 0.00016 -0.00029 3.13158 D30 1.19241 -0.00011 -0.00551 -0.00213 -0.00764 1.18477 D31 -0.88125 -0.00007 -0.00576 -0.00122 -0.00698 -0.88824 D32 -2.97982 -0.00013 -0.00479 -0.00359 -0.00837 -2.98820 D33 -3.00136 -0.00001 -0.00560 -0.00068 -0.00628 -3.00764 D34 1.20816 0.00003 -0.00585 0.00022 -0.00562 1.20253 D35 -0.89041 -0.00002 -0.00487 -0.00214 -0.00701 -0.89743 D36 -0.90959 -0.00001 -0.00550 -0.00099 -0.00649 -0.91609 D37 -2.98326 0.00003 -0.00575 -0.00008 -0.00583 -2.98910 D38 1.20135 -0.00002 -0.00478 -0.00245 -0.00722 1.19413 D39 -0.08425 0.00002 0.00157 -0.00380 -0.00223 -0.08648 D40 -3.10238 0.00001 0.00203 -0.00472 -0.00269 -3.10507 D41 1.91124 -0.00010 0.00186 -0.00502 -0.00316 1.90808 D42 -1.10689 -0.00011 0.00232 -0.00594 -0.00362 -1.11052 D43 -2.25902 0.00002 0.00091 -0.00233 -0.00142 -2.26044 D44 1.00604 0.00002 0.00137 -0.00325 -0.00188 1.00416 D45 0.20945 -0.00004 -0.00000 0.00006 0.00006 0.20951 D46 -2.95610 -0.00004 0.00013 -0.00005 0.00008 -2.95602 D47 -1.81726 0.00013 -0.00058 0.00168 0.00110 -1.81616 D48 1.30038 0.00012 -0.00045 0.00157 0.00112 1.30149 D49 2.37439 -0.00009 0.00047 -0.00124 -0.00078 2.37361 D50 -0.79116 -0.00010 0.00060 -0.00135 -0.00076 -0.79192 D51 -3.03873 -0.00003 0.00038 -0.00079 -0.00040 -3.03913 D52 0.04390 -0.00002 0.00035 -0.00115 -0.00080 0.04311 D53 -0.01688 0.00000 -0.00011 0.00018 0.00007 -0.01680 D54 3.06575 0.00001 -0.00014 -0.00018 -0.00032 3.06543 D55 -0.01146 0.00002 0.00005 0.00078 0.00082 -0.01064 D56 3.06775 0.00001 -0.00037 0.00095 0.00058 3.06833 D57 -3.03119 0.00002 0.00047 -0.00006 0.00041 -3.03078 D58 0.04802 0.00001 0.00005 0.00011 0.00016 0.04819 D59 -3.13942 0.00002 0.00025 -0.00002 0.00023 -3.13919 D60 -0.03739 -0.00001 0.00009 -0.00044 -0.00035 -0.03774 D61 0.05956 0.00001 0.00028 0.00034 0.00062 0.06018 D62 -3.12159 -0.00002 0.00012 -0.00008 0.00004 -3.12156 D63 -3.12099 -0.00002 -0.00016 -0.00010 -0.00026 -3.12125 D64 0.06058 -0.00000 -0.00022 0.00048 0.00026 0.06084 D65 0.06058 0.00001 0.00001 0.00033 0.00034 0.06092 D66 -3.04103 0.00003 -0.00006 0.00091 0.00085 -3.04018 D67 -0.02922 -0.00000 -0.00007 -0.00002 -0.00009 -0.02930 D68 3.07047 -0.00002 -0.00000 -0.00063 -0.00063 3.06984 D69 3.05300 -0.00000 -0.00042 0.00003 -0.00039 3.05261 D70 -0.02468 -0.00001 0.00004 -0.00020 -0.00016 -0.02484 D71 0.03569 -0.00001 -0.00060 0.00068 0.00008 0.03577 D72 3.11557 -0.00000 0.00067 -0.00098 -0.00031 3.11526 D73 -3.08236 -0.00001 -0.00073 0.00078 0.00005 -3.08231 D74 -0.00248 -0.00000 0.00054 -0.00088 -0.00033 -0.00281 D75 0.00485 -0.00001 -0.00258 0.00262 0.00004 0.00489 D76 3.14054 -0.00001 -0.00173 0.00173 0.00000 3.14054 D77 -3.12788 0.00000 -0.00025 0.00033 0.00008 -3.12780 D78 0.00781 0.00001 0.00060 -0.00056 0.00004 0.00784 D79 -3.10345 0.00003 0.00046 0.00035 0.00082 -3.10264 D80 0.03583 0.00003 0.00041 0.00035 0.00076 0.03659 D81 0.04435 0.00002 -0.00043 0.00129 0.00086 0.04520 D82 -3.09956 0.00002 -0.00048 0.00128 0.00080 -3.09876 D83 3.14062 -0.00000 0.00001 -0.00003 -0.00002 3.14060 D84 0.00324 0.00000 -0.00001 0.00009 0.00008 0.00332 D85 0.00133 0.00000 0.00006 -0.00003 0.00003 0.00136 D86 -3.13605 0.00001 0.00004 0.00009 0.00013 -3.13592 D87 -3.14070 0.00000 0.00001 0.00002 0.00004 -3.14066 D88 0.00112 0.00000 0.00004 -0.00006 -0.00001 0.00110 D89 -0.00136 -0.00000 -0.00003 0.00002 -0.00001 -0.00137 D90 3.14045 -0.00000 -0.00000 -0.00006 -0.00006 3.14039 D91 -0.00052 -0.00000 -0.00003 0.00000 -0.00002 -0.00054 D92 -3.14053 0.00000 -0.00003 0.00005 0.00002 -3.14051 D93 3.13694 -0.00001 -0.00000 -0.00011 -0.00012 3.13682 D94 -0.00307 -0.00000 -0.00001 -0.00007 -0.00008 -0.00315 D95 -0.00029 -0.00000 -0.00003 0.00003 -0.00000 -0.00030 D96 -3.14076 0.00000 -0.00002 0.00003 0.00001 -3.14075 D97 3.13973 -0.00000 -0.00003 -0.00001 -0.00004 3.13969 D98 -0.00074 -0.00000 -0.00002 -0.00001 -0.00003 -0.00077 D99 0.00026 0.00000 0.00006 -0.00004 0.00002 0.00028 D100 -3.14119 0.00000 0.00000 0.00004 0.00004 -3.14115 D101 3.14073 0.00000 0.00005 -0.00004 0.00001 3.14074 D102 -0.00072 0.00000 -0.00001 0.00004 0.00003 -0.00070 D103 0.00057 -0.00000 -0.00003 0.00001 -0.00001 0.00056 D104 -3.14125 0.00000 -0.00006 0.00010 0.00004 -3.14121 D105 -3.14116 -0.00000 0.00003 -0.00006 -0.00003 -3.14119 D106 0.00020 0.00000 0.00000 0.00002 0.00002 0.00023 Item Value Threshold Converged? Maximum Force 0.000516 0.000002 NO RMS Force 0.000108 0.000001 NO Maximum Displacement 0.045266 0.000006 NO RMS Displacement 0.007133 0.000004 NO Predicted change in Energy=-6.270106D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.187471 5.357429 7.776400 2 9 0 0.039316 7.361659 1.073758 3 9 0 2.823460 10.171655 4.825954 4 8 0 2.573983 5.937699 5.053214 5 1 0 1.624177 5.755564 5.053349 6 7 0 4.944762 6.168608 1.649239 7 7 0 4.794817 8.216047 2.630744 8 7 0 4.642612 7.224547 3.551758 9 7 0 1.776263 7.736682 8.788005 10 7 0 0.073443 9.098515 16.077545 11 6 0 4.975997 7.522495 1.516454 12 6 0 4.723033 6.021033 2.944254 13 6 0 4.282417 7.536002 4.913756 14 6 0 2.763972 7.337640 5.158090 15 6 0 1.972314 8.100775 4.049631 16 6 0 1.292185 7.381593 3.065025 17 6 0 0.695908 8.069711 2.016982 18 6 0 0.717972 9.463958 1.941214 19 6 0 1.418788 10.152802 2.908081 20 6 0 2.042853 9.488082 3.928843 21 6 0 2.374487 7.856101 6.484724 22 6 0 2.092365 7.135958 7.628301 23 6 0 1.814758 5.511679 9.418608 24 6 0 1.630652 6.851451 9.788020 25 6 0 1.297182 7.313378 11.138162 26 6 0 1.184104 6.417951 12.212015 27 6 0 0.869390 6.871460 13.481820 28 6 0 0.661074 8.241868 13.701104 29 6 0 0.772849 9.146500 12.633305 30 6 0 1.087913 8.681791 11.368353 31 6 0 0.338036 8.713262 15.006284 32 1 0 5.146871 8.018021 0.570514 33 1 0 4.617456 5.092102 3.485606 34 1 0 1.263621 6.298711 3.067992 35 1 0 0.153406 9.954544 1.149743 36 1 0 2.318177 8.933880 6.596472 37 1 0 1.737016 4.632713 10.044228 38 1 0 1.346063 5.355299 12.062635 39 1 0 0.784453 6.174054 14.307985 40 1 0 0.611812 10.205344 12.805214 41 1 0 1.176763 9.373083 10.537455 42 1 0 4.566375 8.569236 5.105092 43 1 0 4.824435 6.875110 5.595069 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.318259 0.000000 3 F 5.682112 5.452203 0.000000 4 O 2.811022 4.928313 4.247384 0.000000 5 H 2.809060 4.574765 4.581686 0.967111 0.000000 6 N 6.767774 5.081137 5.533157 4.154631 4.773349 7 N 6.437991 5.076315 3.539717 3.998917 4.687851 8 N 5.230817 5.229687 3.690304 2.861743 3.677450 9 N 2.617878 7.916264 4.766924 4.221535 4.230320 10 N 9.347398 15.104021 11.632391 11.737944 11.623811 11 C 7.186815 4.959100 4.754393 4.559597 5.183278 12 C 5.497188 5.218547 4.937291 3.012154 3.757880 13 C 4.162897 5.725372 3.013790 2.343666 3.202450 14 C 3.333037 4.909796 2.854031 1.416662 1.952708 15 C 4.632607 3.624720 2.369741 2.459285 2.574619 16 C 5.205366 2.352705 3.637323 2.771414 2.589908 17 C 6.538511 1.349860 4.103044 4.158286 3.928929 18 C 7.285081 2.373335 3.640829 5.056068 4.925320 19 C 6.876555 3.613609 2.377329 4.868590 4.896944 20 C 5.646849 4.085015 1.371652 3.761852 3.920649 21 C 2.819001 5.914055 2.883554 2.401933 2.650293 22 C 1.787217 6.872262 4.195606 2.880772 2.958895 23 C 1.691022 8.729900 6.620070 4.451357 4.376218 24 C 2.566859 8.873050 6.088402 4.913573 4.859847 25 C 3.989962 10.142820 7.095297 6.367833 6.289567 26 C 4.669703 11.236632 8.445808 7.308271 7.202701 27 C 6.048260 12.445454 9.467507 8.649794 8.535458 28 C 6.764022 12.673248 9.336395 9.151744 9.049471 29 C 6.320423 11.719508 8.136995 8.426047 8.347391 30 C 5.016228 10.431730 6.930715 7.044106 6.980663 31 C 8.182497 14.001120 10.580329 10.571983 10.462459 32 H 8.231743 5.174088 5.305200 5.571543 6.133832 33 H 4.938232 5.650422 5.551289 2.710759 3.443504 34 H 4.889643 2.570166 4.530257 2.405927 2.089653 35 H 8.317660 2.596506 4.548720 6.101748 5.918846 36 H 3.768331 6.177820 2.218588 3.379967 3.600632 37 H 2.423049 9.528833 7.687042 5.226253 5.116873 38 H 4.368042 11.246711 8.817570 7.139955 7.026212 39 H 6.730300 13.308283 10.490342 9.429160 9.302072 40 H 7.160584 12.084758 8.280164 9.064018 8.995378 41 H 4.976990 9.741723 5.997547 6.620497 6.584985 42 H 4.807367 6.180952 2.383992 3.301107 4.071358 43 H 3.743680 6.601238 3.932257 2.497375 3.433438 6 7 8 9 10 6 N 0.000000 7 N 2.275487 0.000000 8 N 2.196789 1.361803 0.000000 9 N 7.966192 6.874105 5.991370 0.000000 10 N 15.507744 14.278886 13.464190 7.608652 0.000000 11 C 1.360742 1.324947 2.083838 7.947303 15.444878 12 C 1.322121 2.218452 1.350546 6.765821 14.267899 13 C 3.600769 2.436629 1.442839 4.618537 12.032751 14 C 4.293544 3.359078 2.474345 3.782999 11.383063 15 C 4.281425 3.161179 2.854146 4.756383 12.217688 16 C 4.100866 3.626754 3.389239 5.754383 13.181761 17 C 4.669282 4.147189 4.318139 6.864752 14.111886 18 C 5.367526 4.318958 4.797043 7.140168 14.155734 19 C 5.467264 3.901988 4.402505 6.367019 13.279919 20 C 4.963524 3.297944 3.467641 5.172033 12.313460 21 C 5.730258 4.565163 3.761056 2.382695 9.942868 22 C 6.694857 5.783201 4.809346 1.343765 8.906032 23 C 8.401879 7.891100 6.734285 2.312960 7.761380 24 C 8.814156 7.943592 6.935565 1.343453 6.858012 25 C 10.230102 9.242533 8.291762 2.435558 5.392751 26 C 11.215032 10.395727 9.360124 3.716658 4.833355 27 C 12.534458 11.617346 10.628640 4.858284 3.511566 28 C 12.957463 11.816995 10.949740 5.063339 2.593574 29 C 12.121156 10.820961 10.057011 4.216724 3.514863 30 C 10.754188 9.502835 8.709685 2.832888 4.835214 31 C 14.356457 13.162983 12.326874 6.456718 1.168772 32 H 2.150540 2.099453 3.125971 8.886355 16.351610 33 H 2.153657 3.243652 2.133618 6.571272 13.973415 34 H 3.947225 4.041870 3.536776 5.920229 13.360535 35 H 6.126981 5.172855 5.777157 8.117612 14.952540 36 H 6.246662 4.730330 4.194651 2.555341 9.744572 37 H 9.117261 8.783516 7.570485 3.348770 7.688419 38 H 11.047666 10.442143 9.316456 4.071764 5.634778 39 H 13.324866 12.514420 11.475423 5.821999 3.491325 40 H 12.630339 11.179207 10.524208 4.856769 3.496149 41 H 10.171866 8.771836 8.088775 2.469369 5.655555 42 H 4.224821 2.509846 2.055930 4.694861 11.868500 43 H 4.010386 3.253645 2.080933 4.497610 11.721679 11 12 13 14 15 11 C 0.000000 12 C 2.087341 0.000000 13 C 3.467405 2.523533 0.000000 14 C 4.264826 3.236116 1.550716 0.000000 15 C 3.971588 3.621277 2.530268 1.561339 0.000000 16 C 3.998550 3.692754 3.518968 2.559104 1.396155 17 C 4.343862 4.612445 4.641033 3.831368 2.400383 18 C 4.698987 5.375903 5.025762 4.365276 2.806611 19 C 4.637766 5.290639 4.367006 3.846712 2.412538 20 C 4.276270 4.491459 3.129906 2.579818 1.394340 21 C 5.618082 4.627966 2.492107 1.476637 2.480178 22 C 6.769004 5.486690 3.510714 2.567815 3.708390 23 C 8.745333 7.115811 5.520952 4.731507 5.962730 24 C 8.947649 7.555762 5.590967 4.791351 5.882741 25 C 10.303139 8.974784 6.906838 6.157379 7.164012 26 C 11.401469 9.928391 8.007131 7.286952 8.371241 27 C 12.667204 11.252293 9.246734 8.549342 9.575690 28 C 12.946110 11.710741 9.530470 8.844371 9.741159 29 C 11.995342 10.920175 8.631466 7.944519 8.729932 30 C 10.654627 9.552968 7.292428 6.571399 7.394825 31 C 14.314473 13.113691 10.899688 10.235450 11.094785 32 H 1.081455 3.130853 4.454590 5.214113 4.710511 33 H 3.148479 1.080333 2.850353 3.357834 4.045617 34 H 4.205551 3.472743 3.748448 2.774696 2.171013 35 H 5.413569 6.290808 6.088175 5.452531 3.892844 36 H 5.904455 5.254208 2.940039 2.194460 2.701866 37 H 9.568948 7.826452 6.421050 5.678522 6.929502 38 H 11.362002 9.746384 8.030200 7.322082 8.493413 39 H 13.528141 12.027893 10.116431 9.433610 10.505098 40 H 12.396769 11.473846 9.103507 8.445947 9.107162 41 H 9.961792 9.026016 6.681761 5.966559 6.659093 42 H 3.760556 3.344713 1.088492 2.183642 2.839473 43 H 4.132454 2.786853 1.093046 2.156476 3.467741 16 17 18 19 20 16 C 0.000000 17 C 1.388325 0.000000 18 C 2.434936 1.396479 0.000000 19 C 2.778535 2.378210 1.378579 0.000000 20 C 2.397286 2.735187 2.388841 1.368673 0.000000 21 C 3.618131 4.777444 5.096344 4.356669 3.050552 22 C 4.639409 5.857379 6.296943 5.642298 4.384168 23 C 6.643620 7.910715 8.528474 8.005234 6.782428 24 C 6.752353 7.921296 8.320489 7.633961 6.438298 25 C 8.073427 9.172213 9.462786 8.706971 7.567010 26 C 9.198245 10.339503 10.723096 10.028328 8.875477 27 C 10.437845 11.528591 11.829182 11.084809 9.974121 28 C 10.689460 11.685442 11.823356 10.987044 9.947836 29 C 9.743541 10.671069 10.696944 9.798462 8.803252 30 C 8.406991 9.379576 9.466762 8.593576 7.543761 31 C 12.053108 13.010158 13.092133 12.231387 11.234610 32 H 4.635324 4.680386 4.856408 4.890819 4.803580 33 H 4.059075 5.138244 6.058403 6.014624 5.113675 34 H 1.083264 2.136203 3.403844 3.860527 3.394165 35 H 3.403703 2.144530 1.088961 2.175374 3.392786 36 H 3.991663 4.934599 4.951067 3.987342 2.738464 37 H 7.514219 8.793948 9.488846 9.027582 7.814478 38 H 9.223110 10.426211 10.941606 10.335724 9.150081 39 H 11.319015 12.436644 12.797066 12.090931 10.967814 40 H 10.164043 10.997907 10.889785 9.930116 9.019552 41 H 7.734117 8.632986 8.608955 7.672932 6.666115 42 H 4.036421 4.976592 5.061705 4.152330 2.931894 43 H 4.374293 5.592362 6.075839 5.437058 4.164268 21 22 23 24 25 21 C 0.000000 22 C 1.380568 0.000000 23 C 3.797010 2.433217 0.000000 24 C 3.531908 2.226771 1.401909 0.000000 25 C 4.807247 3.603182 2.543791 1.465423 0.000000 26 C 6.023881 4.727674 3.003693 2.502614 1.402760 27 C 7.224555 5.985759 4.387757 3.771483 2.423021 28 C 7.427028 6.336448 5.208137 4.264455 2.799178 29 C 6.483474 5.552790 4.963041 3.754828 2.422956 30 C 5.117311 4.169715 3.792021 2.478340 1.403330 31 C 8.803343 7.745980 6.607039 5.689243 4.223980 32 H 6.533774 7.740826 9.781283 9.934137 11.269064 33 H 4.654600 5.264537 6.575080 7.192824 8.632491 34 H 3.915806 4.710012 6.422888 6.752703 8.133776 35 H 6.148063 7.326370 9.532747 9.296842 10.394830 36 H 1.085019 2.085230 4.464229 3.872361 4.929037 37 H 4.844240 3.497028 1.081676 2.236012 2.928500 38 H 6.198771 4.836428 2.689797 2.737396 2.165898 39 H 8.158487 6.874160 5.040464 4.648119 3.407158 40 H 6.969546 6.197871 5.911571 4.624943 3.407677 41 H 4.490034 3.782358 4.070540 2.669512 2.148891 42 H 2.686321 3.813344 5.960409 5.787838 6.975868 43 H 2.784973 3.415594 5.053371 5.270830 6.584791 26 27 28 29 30 26 C 0.000000 27 C 1.384601 0.000000 28 C 2.411974 1.403388 0.000000 29 C 2.791344 2.430042 1.403940 0.000000 30 C 2.417848 2.791378 2.411939 1.383952 0.000000 31 C 3.713789 2.449197 1.424802 2.451079 3.714545 32 H 12.401140 13.649661 13.877495 12.880856 11.554612 33 H 9.470796 10.823049 11.398701 10.719121 9.353141 34 H 9.145145 10.437014 10.825987 9.992296 8.637473 35 H 11.659489 12.731778 12.677841 11.528610 10.339884 36 H 6.257023 7.332160 7.328074 6.235111 4.934364 37 H 2.862182 4.193066 5.249418 5.292184 4.309255 38 H 1.085253 2.130738 3.389110 3.876525 3.407964 39 H 2.147626 1.084499 2.158560 3.411763 3.875857 40 H 3.876048 3.411587 2.158769 1.084728 2.147663 41 H 3.396617 3.875807 3.399155 2.146410 1.084514 42 H 8.159420 9.312342 9.447220 8.449738 7.165250 43 H 7.566041 8.822881 9.214630 8.432754 7.110310 31 32 33 34 35 31 C 0.000000 32 H 15.231537 0.000000 33 H 12.812192 4.164018 0.000000 34 H 12.215137 4.926770 3.588665 0.000000 35 H 13.913253 5.387051 7.001953 4.275205 0.000000 36 H 8.642603 6.719559 5.451919 4.528396 5.949357 37 H 6.574955 10.622554 7.177986 7.188011 10.485302 38 H 4.577893 12.393752 9.183502 9.044359 11.902382 39 H 2.671047 14.530967 11.531973 11.250892 13.705096 40 H 2.673195 13.230231 11.359820 10.511904 11.667178 41 H 4.594482 10.813781 8.938329 8.077882 9.461210 42 H 10.767228 4.604694 3.836118 4.495914 6.085899 43 H 10.586669 5.162979 2.769799 4.404287 7.145792 36 37 38 39 40 36 H 0.000000 37 H 5.542996 0.000000 38 H 6.605315 2.179207 0.000000 39 H 8.332850 4.632789 2.455068 0.000000 40 H 6.563291 6.320075 4.961198 4.305743 0.000000 41 H 4.126387 4.798777 4.300863 4.960301 2.480839 42 H 2.722420 6.920733 8.313075 10.233917 8.809500 43 H 3.394505 5.861358 7.499221 9.629530 8.990153 41 42 43 41 H 0.000000 42 H 6.453387 0.000000 43 H 6.631181 1.782339 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): 0.3449332 0.0570240 0.0542903 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 2809.3445115088 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ 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-31113.chk" B after Tr= -0.003273 0.002971 -0.002432 Rot= 1.000000 -0.000075 0.000000 0.000105 Ang= -0.01 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37002432. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1761. Iteration 1 A*A^-1 deviation from orthogonality is 1.67D-15 for 2015 774. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 1761. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2492 1731. Error on total polarization charges = 0.00899 SCF Done: E(RM06L) = -1754.61474793 A.U. after 11 cycles NFock= 11 Conv=0.96D-08 -V/T= 2.0065 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000058961 -0.000027662 0.000061674 2 9 0.000018180 -0.000002197 0.000029680 3 9 0.000028813 -0.000028932 -0.000037613 4 8 -0.000159751 -0.000163299 0.000050343 5 1 0.000150789 0.000005518 -0.000030748 6 7 -0.000013702 -0.000129812 -0.000009085 7 7 -0.000062612 0.000163460 0.000020229 8 7 -0.000052433 0.000036521 -0.000084915 9 7 0.000001478 0.000018223 -0.000081570 10 7 -0.000023215 0.000056097 0.000020789 11 6 0.000033454 -0.000008774 0.000138768 12 6 0.000004529 -0.000066664 -0.000071763 13 6 0.000022063 -0.000026783 0.000052228 14 6 0.000054451 0.000166467 -0.000079726 15 6 0.000002699 -0.000122217 0.000035736 16 6 0.000046502 0.000001552 -0.000022266 17 6 -0.000035547 -0.000090882 -0.000075957 18 6 -0.000029366 0.000114952 -0.000016326 19 6 0.000048132 -0.000029000 0.000042884 20 6 -0.000005151 0.000102036 -0.000047625 21 6 0.000014817 0.000043550 0.000003498 22 6 0.000043899 0.000030743 0.000026515 23 6 0.000018838 -0.000031961 0.000019626 24 6 -0.000007648 -0.000056186 0.000018658 25 6 -0.000015108 0.000005902 0.000014588 26 6 0.000024146 -0.000092301 0.000004198 27 6 -0.000014585 -0.000073468 0.000091204 28 6 -0.000016684 0.000055878 -0.000000285 29 6 -0.000006994 0.000096492 -0.000023084 30 6 -0.000018813 0.000067423 -0.000021932 31 6 0.000041545 -0.000119183 -0.000053208 32 1 -0.000018169 -0.000034368 0.000077750 33 1 0.000012838 0.000075386 -0.000031224 34 1 -0.000002920 0.000059920 0.000008346 35 1 0.000019569 -0.000037808 0.000036690 36 1 -0.000000424 -0.000052737 -0.000003186 37 1 -0.000003865 0.000055753 -0.000036242 38 1 -0.000006108 0.000080313 0.000020761 39 1 0.000003277 0.000037520 -0.000057015 40 1 0.000007795 -0.000057403 -0.000022328 41 1 -0.000007745 -0.000031679 0.000050974 42 1 -0.000007604 -0.000049794 0.000002224 43 1 -0.000030411 0.000059405 -0.000021265 ------------------------------------------------------------------- Cartesian Forces: Max 0.000166467 RMS 0.000057437 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000154833 RMS 0.000041981 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= -5.03D-06 DEPred=-6.27D-06 R= 8.02D-01 TightC=F SS= 1.41D+00 RLast= 2.35D-02 DXNew= 5.9918D-01 7.0430D-02 Trust test= 8.02D-01 RLast= 2.35D-02 DXMaxT set to 3.56D-01 ITU= 1 1 0 1 0 -1 1 0 Eigenvalues --- 0.00455 0.00899 0.01047 0.01114 0.01184 Eigenvalues --- 0.01346 0.01501 0.01569 0.01671 0.01700 Eigenvalues --- 0.01765 0.01800 0.01826 0.02005 0.02044 Eigenvalues --- 0.02048 0.02110 0.02122 0.02128 0.02137 Eigenvalues --- 0.02167 0.02172 0.02174 0.02180 0.02203 Eigenvalues --- 0.02209 0.02213 0.02233 0.02265 0.02294 Eigenvalues --- 0.02324 0.02441 0.02447 0.02479 0.02578 Eigenvalues --- 0.03678 0.05094 0.05482 0.06951 0.07104 Eigenvalues --- 0.07602 0.08429 0.09284 0.12334 0.13100 Eigenvalues --- 0.15742 0.15983 0.15994 0.16000 0.16000 Eigenvalues --- 0.16000 0.16002 0.16008 0.16017 0.16093 Eigenvalues --- 0.16232 0.17278 0.20380 0.22044 0.22301 Eigenvalues --- 0.22469 0.22959 0.23436 0.23523 0.23660 Eigenvalues --- 0.23759 0.23973 0.24443 0.24910 0.24986 Eigenvalues --- 0.24997 0.25034 0.25168 0.25445 0.26073 Eigenvalues --- 0.26298 0.26454 0.28119 0.29862 0.32890 Eigenvalues --- 0.34188 0.34406 0.34833 0.34872 0.34945 Eigenvalues --- 0.35045 0.35140 0.35172 0.35287 0.35420 Eigenvalues --- 0.35594 0.35662 0.36019 0.36247 0.36977 Eigenvalues --- 0.39328 0.40979 0.41413 0.41708 0.42282 Eigenvalues --- 0.43362 0.43902 0.44157 0.45159 0.45222 Eigenvalues --- 0.46018 0.46240 0.46679 0.46719 0.48164 Eigenvalues --- 0.48782 0.49292 0.50773 0.50819 0.51363 Eigenvalues --- 0.53086 0.53664 0.53777 0.54962 0.55892 Eigenvalues --- 0.58587 0.63083 1.22429 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 8 7 6 5 4 RFO step: Lambda=-2.83062501D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.76893 0.37022 0.01021 -0.13902 -0.01034 Iteration 1 RMS(Cart)= 0.00417106 RMS(Int)= 0.00000452 Iteration 2 RMS(Cart)= 0.00000937 RMS(Int)= 0.00000020 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000020 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.37735 0.00004 0.00001 0.00030 0.00031 3.37766 R2 3.19557 -0.00003 0.00010 0.00005 0.00015 3.19572 R3 2.55087 -0.00003 -0.00002 -0.00020 -0.00022 2.55064 R4 2.59205 -0.00002 0.00036 -0.00056 -0.00020 2.59184 R5 1.82758 -0.00015 0.00024 -0.00043 -0.00019 1.82738 R6 2.67710 0.00015 -0.00009 0.00065 0.00056 2.67766 R7 2.57143 0.00006 -0.00010 0.00020 0.00010 2.57153 R8 2.49845 -0.00011 0.00012 -0.00040 -0.00028 2.49816 R9 2.57343 -0.00005 0.00015 -0.00020 -0.00005 2.57338 R10 2.50379 -0.00003 0.00004 -0.00011 -0.00007 2.50372 R11 2.55216 0.00004 -0.00003 0.00018 0.00016 2.55232 R12 2.72657 -0.00007 -0.00001 -0.00023 -0.00024 2.72633 R13 2.53935 -0.00002 0.00008 -0.00020 -0.00012 2.53922 R14 2.53876 0.00007 -0.00019 0.00034 0.00015 2.53890 R15 2.20866 0.00004 -0.00003 0.00006 0.00002 2.20868 R16 2.04365 -0.00009 0.00020 -0.00042 -0.00022 2.04343 R17 2.04153 -0.00008 0.00017 -0.00036 -0.00019 2.04134 R18 2.93043 -0.00013 0.00007 -0.00044 -0.00037 2.93006 R19 2.05695 -0.00005 0.00016 -0.00030 -0.00014 2.05681 R20 2.06556 -0.00007 0.00019 -0.00036 -0.00017 2.06539 R21 2.95050 -0.00002 -0.00055 0.00051 -0.00004 2.95046 R22 2.79044 0.00003 0.00010 0.00002 0.00012 2.79056 R23 2.63835 -0.00002 0.00007 -0.00015 -0.00008 2.63827 R24 2.63492 0.00006 -0.00027 0.00050 0.00023 2.63516 R25 2.62355 0.00001 0.00002 0.00002 0.00005 2.62360 R26 2.04707 -0.00006 0.00013 -0.00027 -0.00013 2.04694 R27 2.63896 0.00007 -0.00011 0.00040 0.00029 2.63925 R28 2.60514 0.00001 0.00004 -0.00026 -0.00022 2.60492 R29 2.05784 -0.00005 0.00012 -0.00027 -0.00015 2.05769 R30 2.58642 -0.00005 0.00001 -0.00029 -0.00028 2.58614 R31 2.60890 0.00004 -0.00012 0.00020 0.00008 2.60897 R32 2.05039 -0.00005 0.00015 -0.00027 -0.00013 2.05026 R33 2.64922 -0.00003 0.00008 -0.00027 -0.00020 2.64903 R34 2.04407 -0.00007 0.00014 -0.00031 -0.00017 2.04391 R35 2.76925 0.00003 -0.00004 0.00015 0.00011 2.76936 R36 2.65083 0.00003 -0.00006 0.00011 0.00005 2.65088 R37 2.65191 0.00003 -0.00003 0.00015 0.00012 2.65203 R38 2.61652 -0.00001 0.00000 -0.00009 -0.00009 2.61643 R39 2.05083 -0.00008 0.00019 -0.00037 -0.00018 2.05065 R40 2.65202 0.00002 -0.00003 0.00010 0.00008 2.65210 R41 2.04941 -0.00007 0.00016 -0.00030 -0.00015 2.04926 R42 2.65306 0.00003 -0.00004 0.00010 0.00006 2.65313 R43 2.69249 -0.00006 0.00008 -0.00023 -0.00015 2.69234 R44 2.61529 -0.00003 0.00002 -0.00014 -0.00012 2.61517 R45 2.04984 -0.00006 0.00015 -0.00028 -0.00013 2.04971 R46 2.04943 -0.00006 0.00014 -0.00030 -0.00016 2.04927 A1 1.54877 0.00002 -0.00006 0.00001 -0.00004 1.54872 A2 1.89421 0.00005 -0.00025 0.00039 0.00014 1.89435 A3 1.78287 -0.00010 0.00048 -0.00085 -0.00037 1.78250 A4 1.77517 -0.00015 0.00060 -0.00118 -0.00058 1.77459 A5 1.91552 0.00009 -0.00035 0.00064 0.00029 1.91581 A6 2.10501 -0.00011 0.00011 -0.00055 -0.00044 2.10457 A7 2.25473 0.00002 0.00025 -0.00015 0.00010 2.25483 A8 1.95339 0.00001 -0.00001 0.00003 0.00002 1.95341 A9 2.02152 0.00014 -0.00066 0.00127 0.00061 2.02212 A10 2.14704 -0.00006 0.00030 -0.00055 -0.00024 2.14679 A11 2.11458 -0.00008 0.00035 -0.00071 -0.00036 2.11422 A12 1.92956 0.00001 -0.00007 0.00012 0.00004 1.92960 A13 2.21829 0.00000 0.00002 -0.00005 -0.00002 2.21827 A14 2.13533 -0.00002 0.00005 -0.00007 -0.00002 2.13531 A15 1.94504 -0.00014 0.00006 -0.00054 -0.00048 1.94456 A16 1.88148 0.00001 -0.00031 0.00033 0.00002 1.88150 A17 1.91143 0.00008 0.00025 0.00015 0.00040 1.91182 A18 1.92748 0.00002 -0.00037 0.00037 0.00000 1.92749 A19 1.88600 0.00005 0.00021 -0.00009 0.00012 1.88611 A20 1.91241 -0.00003 0.00016 -0.00022 -0.00005 1.91236 A21 1.81941 0.00004 0.00040 -0.00061 -0.00021 1.81920 A22 1.94169 0.00002 0.00020 0.00004 0.00024 1.94193 A23 1.95854 -0.00002 -0.00004 0.00013 0.00009 1.95863 A24 1.89875 -0.00009 -0.00029 0.00017 -0.00013 1.89862 A25 1.93362 -0.00001 0.00001 0.00013 0.00014 1.93376 A26 1.90972 0.00005 -0.00025 0.00012 -0.00013 1.90959 A27 2.08966 0.00007 0.00040 -0.00012 0.00028 2.08994 A28 2.12017 -0.00004 -0.00047 0.00014 -0.00032 2.11985 A29 2.06698 -0.00002 0.00005 -0.00007 -0.00002 2.06696 A30 2.07863 0.00003 -0.00022 0.00039 0.00017 2.07880 A31 2.12451 -0.00002 0.00019 -0.00027 -0.00008 2.12442 A32 2.07855 -0.00001 -0.00000 -0.00008 -0.00008 2.07847 A33 2.06737 -0.00001 0.00002 -0.00002 -0.00000 2.06737 A34 2.08687 0.00004 -0.00015 0.00030 0.00015 2.08703 A35 2.12825 -0.00003 0.00014 -0.00031 -0.00016 2.12809 A36 2.05879 -0.00000 0.00008 -0.00032 -0.00023 2.05856 A37 2.07263 -0.00001 -0.00000 0.00007 0.00007 2.07269 A38 2.15101 0.00002 -0.00008 0.00025 0.00017 2.15118 A39 2.10853 0.00001 -0.00028 0.00079 0.00052 2.10904 A40 2.05780 -0.00003 -0.00044 0.00051 0.00007 2.05787 A41 2.10045 0.00001 0.00021 0.00002 0.00023 2.10068 A42 2.12323 0.00002 0.00024 -0.00056 -0.00032 2.12291 A43 2.23311 0.00009 -0.00019 0.00054 0.00035 2.23346 A44 2.04315 -0.00004 -0.00002 -0.00012 -0.00014 2.04301 A45 2.00670 -0.00005 0.00021 -0.00042 -0.00021 2.00649 A46 1.96695 -0.00003 0.00005 -0.00011 -0.00006 1.96689 A47 2.18567 0.00007 -0.00006 0.00026 0.00020 2.18587 A48 2.12911 -0.00004 0.00001 -0.00013 -0.00013 2.12898 A49 1.95198 0.00001 -0.00001 0.00001 0.00000 1.95198 A50 2.09833 0.00000 0.00011 -0.00005 0.00006 2.09839 A51 2.23284 -0.00001 -0.00010 0.00003 -0.00007 2.23277 A52 2.00351 -0.00001 0.00004 0.00002 0.00006 2.00358 A53 2.09759 0.00004 -0.00007 0.00012 0.00005 2.09764 A54 2.18207 -0.00003 0.00003 -0.00014 -0.00011 2.18195 A55 2.12050 -0.00003 0.00011 -0.00021 -0.00010 2.12040 A56 2.08568 0.00002 -0.00007 0.00015 0.00008 2.08577 A57 2.07700 0.00001 -0.00004 0.00006 0.00002 2.07701 A58 2.10750 -0.00000 0.00002 -0.00001 0.00001 2.10751 A59 2.10324 0.00001 -0.00005 0.00006 0.00001 2.10324 A60 2.07244 -0.00001 0.00004 -0.00006 -0.00002 2.07243 A61 2.09079 -0.00002 0.00007 -0.00014 -0.00006 2.09073 A62 2.10111 0.00000 0.00003 -0.00005 -0.00002 2.10110 A63 2.09128 0.00002 -0.00011 0.00019 0.00008 2.09136 A64 2.09272 0.00003 -0.00013 0.00021 0.00008 2.09281 A65 2.09424 -0.00004 0.00005 -0.00014 -0.00009 2.09415 A66 2.09623 0.00001 0.00008 -0.00007 0.00000 2.09623 A67 2.09086 -0.00002 0.00009 -0.00014 -0.00005 2.09081 A68 2.09050 0.00002 -0.00011 0.00019 0.00007 2.09057 A69 2.10183 -0.00000 0.00002 -0.00005 -0.00003 2.10180 A70 2.10750 -0.00000 -0.00001 0.00001 -0.00000 2.10750 A71 2.07564 0.00001 -0.00009 0.00008 -0.00001 2.07563 A72 2.10005 -0.00001 0.00010 -0.00009 0.00001 2.10006 A73 3.14025 0.00009 0.00075 0.00060 0.00135 3.14159 A74 3.14195 -0.00002 -0.00024 -0.00022 -0.00046 3.14150 D1 -0.01382 -0.00003 0.00062 -0.00199 -0.00137 -0.01519 D2 3.07069 -0.00002 0.00051 -0.00172 -0.00121 3.06948 D3 0.00490 0.00002 -0.00051 0.00168 0.00117 0.00607 D4 3.13837 0.00000 -0.00029 0.00059 0.00029 3.13866 D5 -2.98375 0.00004 0.00063 0.00075 0.00138 -2.98237 D6 -0.94026 -0.00003 0.00061 0.00062 0.00123 -0.93902 D7 1.20593 0.00004 0.00040 0.00090 0.00130 1.20723 D8 0.00363 -0.00002 0.00016 -0.00067 -0.00051 0.00312 D9 3.13458 0.00001 -0.00014 0.00041 0.00027 3.13485 D10 -0.01209 0.00000 -0.00015 0.00025 0.00011 -0.01199 D11 3.13315 0.00001 -0.00033 0.00066 0.00033 3.13348 D12 -0.01325 -0.00002 0.00000 -0.00057 -0.00057 -0.01382 D13 -3.03178 -0.00002 -0.00015 -0.00006 -0.00021 -3.03199 D14 0.00596 0.00002 -0.00010 0.00078 0.00068 0.00664 D15 -3.12520 -0.00000 0.00019 -0.00028 -0.00009 -3.12529 D16 0.01687 0.00001 0.00009 0.00022 0.00031 0.01717 D17 -3.12817 0.00001 0.00027 -0.00017 0.00010 -3.12808 D18 3.02173 -0.00000 0.00023 -0.00037 -0.00014 3.02159 D19 -0.12331 -0.00001 0.00041 -0.00076 -0.00035 -0.12366 D20 1.72495 -0.00003 -0.00052 -0.00019 -0.00071 1.72423 D21 -0.39282 0.00001 0.00010 -0.00053 -0.00044 -0.39326 D22 -2.47240 -0.00001 -0.00006 -0.00055 -0.00061 -2.47301 D23 -1.26703 -0.00003 -0.00065 0.00037 -0.00028 -1.26731 D24 2.89838 0.00001 -0.00003 0.00003 -0.00000 2.89838 D25 0.81880 -0.00001 -0.00019 0.00001 -0.00018 0.81863 D26 0.01909 0.00002 -0.00055 0.00173 0.00118 0.02027 D27 -3.06753 0.00001 -0.00044 0.00146 0.00102 -3.06651 D28 -0.01565 -0.00001 0.00016 -0.00045 -0.00029 -0.01594 D29 3.13158 -0.00001 0.00036 -0.00087 -0.00051 3.13107 D30 1.18477 0.00006 0.00415 0.00022 0.00437 1.18915 D31 -0.88824 0.00006 0.00385 0.00042 0.00426 -0.88397 D32 -2.98820 0.00006 0.00434 0.00008 0.00442 -2.98377 D33 -3.00764 0.00000 0.00356 0.00053 0.00409 -3.00355 D34 1.20253 -0.00000 0.00325 0.00073 0.00398 1.20651 D35 -0.89743 -0.00000 0.00375 0.00039 0.00414 -0.89329 D36 -0.91609 0.00001 0.00367 0.00043 0.00410 -0.91199 D37 -2.98910 0.00001 0.00336 0.00063 0.00399 -2.98511 D38 1.19413 0.00001 0.00386 0.00029 0.00415 1.19828 D39 -0.08648 0.00003 -0.00008 0.00019 0.00011 -0.08637 D40 -3.10507 0.00005 0.00010 0.00056 0.00066 -3.10441 D41 1.90808 0.00003 0.00034 -0.00043 -0.00009 1.90799 D42 -1.11052 0.00005 0.00053 -0.00006 0.00047 -1.11005 D43 -2.26044 -0.00000 0.00001 -0.00009 -0.00008 -2.26052 D44 1.00416 0.00002 0.00020 0.00027 0.00047 1.00463 D45 0.20951 -0.00000 -0.00010 0.00009 -0.00002 0.20950 D46 -2.95602 -0.00001 0.00029 -0.00036 -0.00007 -2.95609 D47 -1.81616 -0.00004 -0.00058 0.00068 0.00011 -1.81606 D48 1.30149 -0.00004 -0.00019 0.00024 0.00005 1.30154 D49 2.37361 0.00005 -0.00006 0.00032 0.00026 2.37387 D50 -0.79192 0.00005 0.00033 -0.00013 0.00021 -0.79171 D51 -3.03913 -0.00000 0.00045 -0.00058 -0.00012 -3.03925 D52 0.04311 0.00002 -0.00034 0.00033 -0.00001 0.04309 D53 -0.01680 -0.00003 0.00024 -0.00091 -0.00068 -0.01748 D54 3.06543 -0.00001 -0.00056 -0.00001 -0.00057 3.06486 D55 -0.01064 0.00003 -0.00058 0.00104 0.00046 -0.01018 D56 3.06833 0.00001 -0.00038 0.00055 0.00017 3.06850 D57 -3.03078 0.00005 -0.00042 0.00140 0.00098 -3.02980 D58 0.04819 0.00002 -0.00022 0.00091 0.00070 0.04888 D59 -3.13919 0.00001 -0.00039 0.00079 0.00040 -3.13879 D60 -0.03774 0.00001 0.00003 0.00004 0.00007 -0.03768 D61 0.06018 -0.00000 0.00038 -0.00008 0.00030 0.06048 D62 -3.12156 -0.00001 0.00080 -0.00084 -0.00004 -3.12159 D63 -3.12125 0.00001 0.00012 0.00007 0.00019 -3.12106 D64 0.06084 -0.00000 0.00008 0.00004 0.00012 0.06096 D65 0.06092 0.00002 -0.00031 0.00084 0.00054 0.06146 D66 -3.04018 0.00000 -0.00035 0.00081 0.00046 -3.03972 D67 -0.02930 -0.00002 0.00033 -0.00086 -0.00053 -0.02983 D68 3.06984 -0.00001 0.00037 -0.00083 -0.00046 3.06939 D69 3.05261 -0.00003 0.00012 -0.00050 -0.00038 3.05223 D70 -0.02484 0.00000 -0.00007 -0.00001 -0.00008 -0.02493 D71 0.03577 -0.00001 0.00018 -0.00052 -0.00033 0.03544 D72 3.11526 0.00000 0.00007 -0.00022 -0.00015 3.11511 D73 -3.08231 -0.00001 -0.00019 -0.00009 -0.00028 -3.08259 D74 -0.00281 0.00000 -0.00031 0.00021 -0.00010 -0.00291 D75 0.00489 -0.00001 0.00033 -0.00112 -0.00079 0.00411 D76 3.14054 -0.00001 0.00011 -0.00066 -0.00055 3.13998 D77 -3.12780 0.00001 0.00008 0.00008 0.00017 -3.12763 D78 0.00784 0.00001 -0.00014 0.00054 0.00040 0.00825 D79 -3.10264 0.00003 0.00030 0.00192 0.00222 -3.10041 D80 0.03659 0.00003 0.00037 0.00172 0.00208 0.03867 D81 0.04520 0.00002 0.00053 0.00145 0.00198 0.04718 D82 -3.09876 0.00002 0.00060 0.00124 0.00184 -3.09692 D83 3.14060 -0.00000 0.00008 -0.00012 -0.00004 3.14056 D84 0.00332 0.00000 0.00012 0.00004 0.00015 0.00347 D85 0.00136 0.00000 0.00001 0.00009 0.00010 0.00146 D86 -3.13592 0.00001 0.00005 0.00024 0.00029 -3.13563 D87 -3.14066 0.00000 -0.00008 0.00014 0.00005 -3.14061 D88 0.00110 0.00000 -0.00008 0.00013 0.00005 0.00116 D89 -0.00137 -0.00000 -0.00002 -0.00006 -0.00008 -0.00146 D90 3.14039 -0.00000 -0.00002 -0.00007 -0.00008 3.14031 D91 -0.00054 -0.00000 -0.00000 -0.00006 -0.00006 -0.00060 D92 -3.14051 0.00000 0.00001 0.00001 0.00003 -3.14048 D93 3.13682 -0.00001 -0.00004 -0.00021 -0.00025 3.13657 D94 -0.00315 -0.00000 -0.00002 -0.00014 -0.00016 -0.00331 D95 -0.00030 0.00000 -0.00000 0.00000 0.00000 -0.00030 D96 -3.14075 0.00000 -0.00001 0.00008 0.00007 -3.14068 D97 3.13969 -0.00000 -0.00002 -0.00007 -0.00008 3.13960 D98 -0.00077 0.00000 -0.00003 0.00001 -0.00002 -0.00079 D99 0.00028 -0.00000 -0.00000 0.00002 0.00001 0.00030 D100 -3.14115 -0.00000 -0.00000 0.00002 0.00002 -3.14113 D101 3.14074 -0.00000 0.00000 -0.00005 -0.00005 3.14069 D102 -0.00070 -0.00000 0.00000 -0.00005 -0.00005 -0.00075 D103 0.00056 0.00000 0.00002 0.00001 0.00003 0.00059 D104 -3.14121 0.00000 0.00001 0.00002 0.00003 -3.14118 D105 -3.14119 0.00000 0.00002 0.00001 0.00003 -3.14117 D106 0.00023 0.00000 0.00001 0.00002 0.00003 0.00025 Item Value Threshold Converged? Maximum Force 0.000155 0.000002 NO RMS Force 0.000042 0.000001 NO Maximum Displacement 0.023846 0.000006 NO RMS Displacement 0.004171 0.000004 NO Predicted change in Energy=-1.415154D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.184347 5.354948 7.777849 2 9 0 0.041188 7.361552 1.072956 3 9 0 2.827654 10.167960 4.826037 4 8 0 2.573457 5.934199 5.053533 5 1 0 1.623669 5.752516 5.051964 6 7 0 4.940979 6.176845 1.644431 7 7 0 4.793750 8.220727 2.634757 8 7 0 4.641526 7.225304 3.551484 9 7 0 1.774870 7.735196 8.787918 10 7 0 0.074588 9.103276 16.076745 11 6 0 4.973755 7.531331 1.517744 12 6 0 4.720088 6.024178 2.938846 13 6 0 4.282629 7.531598 4.914862 14 6 0 2.764132 7.334337 5.158519 15 6 0 1.973663 8.098171 4.049721 16 6 0 1.293464 7.379959 3.064515 17 6 0 0.698176 8.068790 2.016347 18 6 0 0.721461 9.463200 1.941101 19 6 0 1.422979 10.150721 2.908233 20 6 0 2.046082 9.485517 3.929069 21 6 0 2.374219 7.853148 6.484961 22 6 0 2.091014 7.133650 7.628727 23 6 0 1.813131 5.510680 9.420338 24 6 0 1.629309 6.850678 9.788674 25 6 0 1.296405 7.313626 11.138669 26 6 0 1.186038 6.419140 12.213623 27 6 0 0.871900 6.873436 13.483241 28 6 0 0.661499 8.243773 13.701228 29 6 0 0.770613 9.147516 12.632357 30 6 0 1.085104 8.682000 11.367628 31 6 0 0.339132 8.715940 15.006211 32 1 0 5.144263 8.030640 0.573863 33 1 0 4.614040 5.093208 3.476387 34 1 0 1.263995 6.297170 3.067159 35 1 0 0.157384 9.954607 1.149899 36 1 0 2.318534 8.930919 6.596448 37 1 0 1.735214 4.632337 10.046658 38 1 0 1.349854 5.356725 12.065267 39 1 0 0.789102 6.176802 14.310170 40 1 0 0.607996 10.206210 12.803263 41 1 0 1.171936 9.372487 10.535958 42 1 0 4.567979 8.563609 5.110256 43 1 0 4.823883 6.867368 5.593385 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.319507 0.000000 3 F 5.682616 5.452150 0.000000 4 O 2.812265 4.928967 4.247482 0.000000 5 H 2.811204 4.574467 4.582223 0.967010 0.000000 6 N 6.774462 5.073270 5.524289 4.157645 4.774503 7 N 6.439959 5.075850 3.529725 4.001049 4.688750 8 N 5.234321 5.227311 3.684270 2.863566 3.678044 9 N 2.617917 7.916180 4.766885 4.222199 4.232166 10 N 9.347338 15.104582 11.631481 11.738765 11.626394 11 C 7.190713 4.955490 4.743666 4.562243 5.184397 12 C 5.503980 5.211739 4.930895 3.014635 3.758575 13 C 4.163806 5.725293 3.012515 2.343541 3.202187 14 C 3.333919 4.909887 2.853769 1.416956 1.952989 15 C 4.633422 3.624666 2.369809 2.459708 2.574701 16 C 5.206713 2.352625 3.637258 2.772146 2.589896 17 C 6.539766 1.349743 4.103115 4.159045 3.928948 18 C 7.285973 2.373472 3.640824 5.056774 4.925508 19 C 6.876938 3.613454 2.377264 4.868775 4.896945 20 C 5.647462 4.085121 1.371545 3.762234 3.921049 21 C 2.819329 5.913924 2.883745 2.402301 2.651313 22 C 1.787381 6.872544 4.195801 2.881503 2.960684 23 C 1.691102 8.731799 6.620205 4.452691 4.379164 24 C 2.566845 8.873944 6.088363 4.914562 4.862347 25 C 3.989984 10.143789 7.095158 6.368875 6.292229 26 C 4.669606 11.238919 8.445412 7.309377 7.205919 27 C 6.048126 12.447631 9.467103 8.650864 8.538621 28 C 6.763934 12.674240 9.336151 9.152723 9.052176 29 C 6.320480 11.719278 8.137035 8.426994 8.349616 30 C 5.016386 10.431376 6.930870 7.045098 6.982803 31 C 8.182317 14.002097 10.580030 10.572894 10.465130 32 H 8.235158 5.170894 5.292995 5.574186 6.134967 33 H 4.947170 5.642061 5.546697 2.712681 3.443756 34 H 4.891362 2.570023 4.530088 2.406682 2.089369 35 H 8.318363 2.596797 4.548610 6.102413 5.918925 36 H 3.768459 6.177231 2.218970 3.380223 3.601460 37 H 2.423094 9.531300 7.687095 5.227695 5.119982 38 H 4.367876 11.250016 8.816934 7.141086 7.029797 39 H 6.730035 13.311155 10.489700 9.430170 9.305423 40 H 7.160616 12.083603 8.280367 9.064846 8.997200 41 H 4.977224 9.740167 5.998114 6.621410 6.586535 42 H 4.805545 6.183573 2.383999 3.300778 4.071192 43 H 3.745190 6.599445 3.932895 2.495328 3.431822 6 7 8 9 10 6 N 0.000000 7 N 2.275935 0.000000 8 N 2.196768 1.361774 0.000000 9 N 7.967566 6.871009 5.991489 0.000000 10 N 15.509269 14.273627 13.463501 7.608522 0.000000 11 C 1.360793 1.324910 2.083297 7.945430 15.441417 12 C 1.321972 2.218721 1.350629 6.768569 14.271156 13 C 3.600625 2.436191 1.442714 4.618535 12.031849 14 C 4.292699 3.357740 2.473673 3.783102 11.382901 15 C 4.275731 3.157536 2.850900 4.756236 12.217448 16 C 4.094935 3.625409 3.386824 5.754588 13.182321 17 C 4.660382 4.144786 4.314873 6.864745 14.112186 18 C 5.356536 4.313750 4.792538 7.139648 14.155014 19 C 5.455751 3.893811 4.396690 6.366261 13.278742 20 C 4.954524 3.290078 3.462292 5.171614 12.312552 21 C 5.729658 4.562162 3.760340 2.382591 9.942507 22 C 6.696982 5.781545 4.810138 1.343699 8.905864 23 C 8.407850 7.891297 6.736706 2.312983 7.761251 24 C 8.817591 7.941616 6.936594 1.343530 6.857929 25 C 10.233071 9.239631 8.292347 2.435710 5.392613 26 C 11.219007 10.393074 9.360713 3.716744 4.833592 27 C 12.537945 11.614031 10.628908 4.858399 3.512001 28 C 12.959648 11.812824 10.949666 5.063483 2.593509 29 C 12.122349 10.816496 10.056894 4.216977 3.514288 30 C 10.755655 9.498940 8.709891 2.833217 4.834708 31 C 14.358313 13.158333 12.326531 6.456808 1.168784 32 H 2.150349 2.099113 3.125306 8.883174 16.345993 33 H 2.153420 3.243765 2.133595 6.576728 13.980569 34 H 3.944470 4.043045 3.536060 5.920810 13.361820 35 H 6.115458 5.167885 5.772715 8.116734 14.951333 36 H 6.243766 4.725047 4.192520 2.554968 9.743768 37 H 9.124684 8.784502 7.573468 3.348691 7.688232 38 H 11.052719 10.440185 9.317253 4.071705 5.635148 39 H 13.328879 12.511199 11.475620 5.821993 3.492215 40 H 12.630521 11.174131 10.523810 4.857006 3.495235 41 H 10.172368 8.767729 8.088963 2.469797 5.654818 42 H 4.224656 2.509310 2.055782 4.691793 11.863628 43 H 4.010582 3.253609 2.081041 4.500516 11.724160 11 12 13 14 15 11 C 0.000000 12 C 2.086957 0.000000 13 C 3.466709 2.523554 0.000000 14 C 4.263389 3.235619 1.550521 0.000000 15 C 3.966455 3.616398 2.529979 1.561319 0.000000 16 C 3.994992 3.687233 3.518790 2.559257 1.396112 17 C 4.337977 4.605130 4.640934 3.831558 2.400488 18 C 4.689707 5.367623 5.025560 4.365357 2.806705 19 C 4.626302 5.282066 4.366230 3.846362 2.412304 20 C 4.266684 4.484609 3.129174 2.579674 1.394464 21 C 5.615550 4.628517 2.492114 1.476701 2.480096 22 C 6.768490 5.489804 3.510926 2.568130 3.708552 23 C 8.747775 7.122066 5.521037 4.732149 5.963591 24 C 8.947452 7.560170 5.590868 4.791669 5.883061 25 C 10.302063 8.978941 6.906578 6.157666 7.164313 26 C 11.401123 9.933126 8.006145 7.287144 8.371905 27 C 12.666142 11.256734 9.245721 8.549501 9.576281 28 C 12.943740 11.714419 9.529952 8.844547 9.741384 29 C 11.992209 10.923266 8.631638 7.944809 8.729839 30 C 10.652035 9.556228 7.292857 6.571785 7.394738 31 C 14.311596 13.117151 10.899044 10.235550 11.094954 32 H 1.081339 3.130328 4.453732 5.212382 4.705194 33 H 3.148035 1.080233 2.850402 3.357736 4.041053 34 H 4.205492 3.469232 3.748329 2.774871 2.170866 35 H 5.404165 6.282266 6.087985 5.452521 3.892838 36 H 5.899346 5.253062 2.939983 2.194373 2.701523 37 H 9.572601 7.833753 6.421088 5.679206 6.930521 38 H 11.362738 9.751694 8.028670 7.322179 8.494330 39 H 13.527462 12.032579 10.114940 9.433628 10.505792 40 H 12.392650 11.476298 9.104029 8.446223 9.106776 41 H 9.958507 9.028658 6.682963 5.967076 6.658672 42 H 3.759840 3.344677 1.088416 2.183416 2.841098 43 H 4.132089 2.787171 1.092956 2.156327 3.467208 16 17 18 19 20 16 C 0.000000 17 C 1.388349 0.000000 18 C 2.434982 1.396633 0.000000 19 C 2.778186 2.378074 1.378462 0.000000 20 C 2.397345 2.735411 2.388961 1.368524 0.000000 21 C 3.618202 4.777461 5.096130 4.356223 3.050391 22 C 4.639912 5.857755 6.296949 5.641990 4.384150 23 C 6.645355 7.912404 8.529546 8.005605 6.782893 24 C 6.753314 7.922113 8.320689 7.633697 6.438250 25 C 8.074427 9.173053 9.462901 8.706618 7.566866 26 C 9.200048 10.341363 10.724125 10.028515 8.875595 27 C 10.439546 11.530338 11.830068 11.084903 9.974160 28 C 10.690426 11.686248 11.823332 10.986584 9.947567 29 C 9.743779 10.670921 10.696029 9.797478 8.802743 30 C 8.407163 9.379349 9.465829 8.592593 7.543293 31 C 12.054032 13.010929 13.092046 12.230878 11.234278 32 H 4.631996 4.674388 4.845899 4.877702 4.792994 33 H 4.052789 5.130283 6.050298 6.007005 5.108005 34 H 1.083193 2.136117 3.403835 3.860102 3.394128 35 H 3.403710 2.144643 1.088882 2.175300 3.392788 36 H 3.991340 4.934182 4.950376 3.986586 2.738015 37 H 7.516308 8.796053 9.490258 9.028132 7.815043 38 H 9.225518 10.428843 10.943343 10.336296 9.150376 39 H 11.321074 12.438889 12.798393 12.091236 10.967901 40 H 10.163698 10.997011 10.888136 9.928690 9.018804 41 H 7.733524 8.631792 8.607132 7.671431 6.665425 42 H 4.038382 4.979206 5.064435 4.154377 2.933441 43 H 4.372847 5.591071 6.075145 5.436598 4.164233 21 22 23 24 25 21 C 0.000000 22 C 1.380610 0.000000 23 C 3.797159 2.433336 0.000000 24 C 3.531906 2.226795 1.401804 0.000000 25 C 4.807262 3.603261 2.543674 1.465480 0.000000 26 C 6.023763 4.727661 3.003495 2.502617 1.402787 27 C 7.224453 5.985757 4.387504 3.771473 2.423012 28 C 7.427011 6.336494 5.207885 4.264439 2.799105 29 C 6.483627 5.552966 4.962911 3.754911 2.422956 30 C 5.117543 4.169966 3.791995 2.478506 1.403396 31 C 8.803277 7.745967 6.606689 5.689152 4.223830 32 H 6.530369 7.739381 9.782983 9.932772 11.266554 33 H 4.656779 5.269820 6.584067 7.200160 8.639880 34 H 3.915997 4.710791 6.425185 6.754153 8.135324 35 H 6.147631 7.326113 9.533633 9.296740 10.394598 36 H 1.084951 2.085075 4.464059 3.872046 4.928707 37 H 4.844341 3.497078 1.081588 2.235801 2.928199 38 H 6.198489 4.836287 2.689605 2.737310 2.165849 39 H 8.158224 6.874024 5.040120 4.648008 3.407072 40 H 6.969748 6.198047 5.911390 4.624978 3.407613 41 H 4.490484 3.782735 4.070539 2.669671 2.148874 42 H 2.684614 3.810884 5.957044 5.784247 6.971902 43 H 2.787029 3.417909 5.054780 5.273143 6.587293 26 27 28 29 30 26 C 0.000000 27 C 1.384556 0.000000 28 C 2.411928 1.403428 0.000000 29 C 2.791407 2.430165 1.403974 0.000000 30 C 2.417940 2.791448 2.411882 1.383890 0.000000 31 C 3.713635 2.449102 1.424726 2.451044 3.714420 32 H 12.399536 13.647133 13.873294 12.875694 11.550168 33 H 9.478850 10.830972 11.405964 10.725723 9.359728 34 H 9.147609 10.439376 10.827542 9.993043 8.638124 35 H 11.660345 12.732457 12.677418 11.527111 10.338383 36 H 6.256535 7.331705 7.327743 6.234995 4.934314 37 H 2.861817 4.192605 5.248925 5.291799 4.308987 38 H 1.085159 2.130610 3.388989 3.876494 3.407968 39 H 2.147509 1.084420 2.158579 3.411824 3.875847 40 H 3.876042 3.411656 2.158786 1.084659 2.147533 41 H 3.396618 3.875790 3.399040 2.146290 1.084429 42 H 8.154391 9.307232 9.442864 8.446475 7.162341 43 H 7.567191 8.824287 9.217215 8.436540 7.114298 31 32 33 34 35 31 C 0.000000 32 H 15.226673 0.000000 33 H 12.819356 4.163447 0.000000 34 H 12.216659 4.927263 3.583266 0.000000 35 H 13.912753 5.376097 6.993392 4.275198 0.000000 36 H 8.642242 6.713179 5.452721 4.528197 5.948395 37 H 6.574345 10.625626 7.188081 7.190766 10.486583 38 H 4.577667 12.393536 9.192020 9.047527 11.904107 39 H 2.670986 14.528946 11.540155 11.253679 13.706334 40 H 2.673232 13.223806 11.365817 10.512024 11.664787 41 H 4.594320 10.808481 8.944152 8.077685 9.458662 42 H 10.762726 4.603805 3.836057 4.497477 6.088731 43 H 10.589216 5.162504 2.770083 4.402243 7.145056 36 37 38 39 40 36 H 0.000000 37 H 5.542744 0.000000 38 H 6.604633 2.178996 0.000000 39 H 8.332216 4.632281 2.454905 0.000000 40 H 6.563296 6.319616 4.961098 4.305774 0.000000 41 H 4.126670 4.798511 4.300788 4.960205 2.480684 42 H 2.720972 6.917190 8.307383 10.228156 8.806927 43 H 3.397228 5.862327 7.499079 9.630092 8.994660 41 42 43 41 H 0.000000 42 H 6.451793 0.000000 43 H 6.636367 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): 0.3452812 0.0570133 0.0542941 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2809.5708949198 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ 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-31113.chk" B after Tr= -0.001930 0.000367 0.000196 Rot= 1.000000 0.000006 0.000014 0.000078 Ang= 0.01 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36960300. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1104. 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 3.11D-15 for 1104. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2840 1368. Error on total polarization charges = 0.00899 SCF Done: E(RM06L) = -1754.61474882 A.U. after 11 cycles NFock= 11 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 0.000042652 0.000044569 0.000052306 2 9 -0.000007659 -0.000026792 -0.000026748 3 9 0.000023191 -0.000007074 -0.000008190 4 8 -0.000077884 -0.000000020 0.000036386 5 1 0.000046405 0.000006071 -0.000010583 6 7 0.000038178 0.000049798 -0.000050229 7 7 0.000073477 -0.000115972 -0.000027037 8 7 -0.000000723 -0.000031880 0.000044073 9 7 0.000036524 0.000013387 0.000014959 10 7 -0.000000008 0.000000850 0.000026815 11 6 -0.000033692 0.000068668 -0.000138522 12 6 -0.000011688 0.000015978 0.000113073 13 6 -0.000022648 -0.000002208 0.000044027 14 6 -0.000017751 0.000014767 0.000023120 15 6 0.000018867 -0.000015736 0.000065479 16 6 0.000016874 0.000018689 -0.000009108 17 6 -0.000003258 0.000040952 -0.000007045 18 6 -0.000006862 -0.000073148 -0.000015240 19 6 0.000023519 0.000112524 0.000028049 20 6 -0.000026012 -0.000058240 -0.000023727 21 6 -0.000018811 -0.000061255 -0.000025257 22 6 -0.000022906 -0.000033389 -0.000029320 23 6 -0.000044421 -0.000030837 -0.000082472 24 6 0.000016080 0.000033324 0.000043362 25 6 -0.000008916 0.000022407 0.000003956 26 6 0.000020045 -0.000030522 -0.000038241 27 6 -0.000013387 0.000017377 0.000053239 28 6 0.000010394 -0.000030303 -0.000004891 29 6 -0.000011086 0.000043775 0.000028154 30 6 -0.000003001 -0.000047310 -0.000042312 31 6 -0.000013282 0.000016473 -0.000034597 32 1 0.000005273 -0.000002383 -0.000014474 33 1 0.000002434 0.000017351 0.000018236 34 1 -0.000015924 0.000004059 0.000013634 35 1 -0.000005371 -0.000013252 -0.000000260 36 1 0.000006229 -0.000003081 0.000000363 37 1 -0.000013985 0.000003374 -0.000008743 38 1 0.000000992 0.000014756 0.000003229 39 1 -0.000002197 0.000010522 -0.000011194 40 1 -0.000000719 -0.000013042 -0.000004965 41 1 -0.000002674 0.000005874 0.000002909 42 1 0.000016282 -0.000000615 -0.000011412 43 1 -0.000012551 0.000021514 0.000009196 ------------------------------------------------------------------- Cartesian Forces: Max 0.000138522 RMS 0.000035587 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000134024 RMS 0.000026313 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= -8.90D-07 DEPred=-1.42D-06 R= 6.29D-01 TightC=F SS= 1.41D+00 RLast= 1.42D-02 DXNew= 5.9918D-01 4.2609D-02 Trust test= 6.29D-01 RLast= 1.42D-02 DXMaxT set to 3.56D-01 ITU= 1 1 1 0 1 0 -1 1 0 Eigenvalues --- 0.00552 0.00734 0.01018 0.01099 0.01181 Eigenvalues --- 0.01347 0.01497 0.01569 0.01672 0.01748 Eigenvalues --- 0.01770 0.01801 0.01826 0.02005 0.02044 Eigenvalues --- 0.02048 0.02099 0.02122 0.02130 0.02153 Eigenvalues --- 0.02170 0.02173 0.02178 0.02201 0.02208 Eigenvalues --- 0.02211 0.02213 0.02259 0.02270 0.02297 Eigenvalues --- 0.02324 0.02434 0.02455 0.02479 0.02639 Eigenvalues --- 0.03613 0.05102 0.05483 0.06944 0.07099 Eigenvalues --- 0.07651 0.08492 0.09313 0.12356 0.13627 Eigenvalues --- 0.15822 0.15982 0.15988 0.16000 0.16000 Eigenvalues --- 0.16000 0.16002 0.16009 0.16033 0.16088 Eigenvalues --- 0.16292 0.17235 0.20569 0.22046 0.22259 Eigenvalues --- 0.22719 0.22962 0.23507 0.23553 0.23651 Eigenvalues --- 0.23672 0.24004 0.24818 0.24921 0.24972 Eigenvalues --- 0.24993 0.25011 0.25300 0.25455 0.26094 Eigenvalues --- 0.26388 0.26489 0.28200 0.32726 0.33463 Eigenvalues --- 0.34166 0.34424 0.34830 0.34839 0.35032 Eigenvalues --- 0.35136 0.35164 0.35244 0.35276 0.35423 Eigenvalues --- 0.35588 0.35720 0.35918 0.36252 0.37285 Eigenvalues --- 0.40028 0.40485 0.41431 0.41687 0.42288 Eigenvalues --- 0.43470 0.43864 0.44165 0.45146 0.45243 Eigenvalues --- 0.45977 0.46227 0.46671 0.46707 0.48434 Eigenvalues --- 0.48774 0.49297 0.50799 0.51133 0.51637 Eigenvalues --- 0.53122 0.53169 0.53772 0.54955 0.55962 Eigenvalues --- 0.58871 0.66428 1.22419 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 9 8 7 6 5 4 RFO step: Lambda=-9.34177696D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.01260 0.16027 -0.12204 -0.03819 -0.00021 RFO-DIIS coefs: -0.01243 Iteration 1 RMS(Cart)= 0.00174007 RMS(Int)= 0.00000070 Iteration 2 RMS(Cart)= 0.00000123 RMS(Int)= 0.00000011 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000011 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.37766 -0.00004 0.00012 -0.00020 -0.00008 3.37758 R2 3.19572 -0.00006 0.00014 -0.00028 -0.00014 3.19559 R3 2.55064 0.00004 -0.00010 0.00015 0.00004 2.55069 R4 2.59184 0.00000 -0.00006 0.00022 0.00016 2.59201 R5 1.82738 -0.00005 0.00004 -0.00012 -0.00008 1.82731 R6 2.67766 -0.00000 0.00014 -0.00010 0.00004 2.67770 R7 2.57153 -0.00001 -0.00000 0.00000 0.00000 2.57153 R8 2.49816 0.00013 -0.00008 0.00015 0.00007 2.49823 R9 2.57338 0.00006 0.00001 0.00001 0.00002 2.57340 R10 2.50372 0.00002 -0.00002 0.00004 0.00002 2.50374 R11 2.55232 -0.00006 0.00006 -0.00010 -0.00004 2.55228 R12 2.72633 0.00007 -0.00007 0.00013 0.00006 2.72639 R13 2.53922 0.00002 -0.00004 0.00010 0.00005 2.53928 R14 2.53890 0.00001 0.00002 -0.00004 -0.00002 2.53888 R15 2.20868 0.00002 -0.00001 0.00002 0.00001 2.20869 R16 2.04343 0.00001 -0.00000 -0.00001 -0.00002 2.04342 R17 2.04134 -0.00001 0.00002 -0.00006 -0.00004 2.04130 R18 2.93006 0.00005 -0.00001 0.00007 0.00005 2.93011 R19 2.05681 0.00000 0.00001 -0.00004 -0.00003 2.05678 R20 2.06539 -0.00002 0.00001 -0.00006 -0.00005 2.06534 R21 2.95046 -0.00002 -0.00002 -0.00018 -0.00020 2.95027 R22 2.79056 -0.00006 0.00006 -0.00009 -0.00003 2.79053 R23 2.63827 -0.00000 -0.00002 0.00002 0.00000 2.63827 R24 2.63516 -0.00001 0.00007 -0.00010 -0.00003 2.63513 R25 2.62360 0.00001 0.00001 -0.00000 0.00001 2.62361 R26 2.04694 -0.00000 0.00002 -0.00005 -0.00003 2.04691 R27 2.63925 -0.00002 0.00007 -0.00009 -0.00002 2.63923 R28 2.60492 0.00007 -0.00013 0.00026 0.00013 2.60505 R29 2.05769 -0.00000 -0.00000 -0.00002 -0.00002 2.05767 R30 2.58614 0.00003 -0.00010 0.00012 0.00001 2.58615 R31 2.60897 -0.00003 0.00001 -0.00006 -0.00006 2.60891 R32 2.05026 -0.00000 -0.00001 0.00000 -0.00001 2.05025 R33 2.64903 0.00003 -0.00008 0.00013 0.00006 2.64908 R34 2.04391 -0.00001 0.00001 -0.00004 -0.00003 2.04387 R35 2.76936 -0.00001 0.00002 -0.00002 -0.00000 2.76935 R36 2.65088 0.00000 -0.00001 0.00001 0.00001 2.65089 R37 2.65203 -0.00003 0.00003 -0.00005 -0.00002 2.65201 R38 2.61643 0.00004 -0.00003 0.00007 0.00004 2.61647 R39 2.05065 -0.00001 0.00002 -0.00007 -0.00004 2.05061 R40 2.65210 -0.00001 0.00002 -0.00002 -0.00001 2.65209 R41 2.04926 -0.00001 0.00002 -0.00006 -0.00004 2.04921 R42 2.65313 0.00000 0.00000 0.00002 0.00002 2.65314 R43 2.69234 0.00000 -0.00001 -0.00001 -0.00002 2.69232 R44 2.61517 0.00003 -0.00003 0.00004 0.00001 2.61519 R45 2.04971 -0.00002 0.00002 -0.00006 -0.00004 2.04967 R46 2.04927 -0.00000 0.00001 -0.00003 -0.00002 2.04925 A1 1.54872 0.00001 -0.00004 0.00007 0.00002 1.54875 A2 1.89435 0.00001 -0.00008 0.00014 0.00006 1.89441 A3 1.78250 0.00004 -0.00001 0.00005 0.00004 1.78254 A4 1.77459 0.00012 -0.00005 0.00018 0.00012 1.77472 A5 1.91581 -0.00007 0.00001 -0.00008 -0.00008 1.91573 A6 2.10457 0.00008 -0.00007 0.00019 0.00012 2.10469 A7 2.25483 -0.00001 0.00005 -0.00006 -0.00000 2.25483 A8 1.95341 -0.00002 0.00001 -0.00003 -0.00002 1.95339 A9 2.02212 -0.00010 0.00006 -0.00017 -0.00011 2.02202 A10 2.14679 0.00004 -0.00002 0.00006 0.00004 2.14684 A11 2.11422 0.00006 -0.00004 0.00010 0.00006 2.11428 A12 1.92960 0.00001 0.00000 0.00003 0.00003 1.92964 A13 2.21827 0.00002 -0.00004 0.00009 0.00006 2.21833 A14 2.13531 -0.00003 0.00003 -0.00012 -0.00009 2.13522 A15 1.94456 0.00008 0.00002 0.00005 0.00008 1.94464 A16 1.88150 -0.00003 0.00013 -0.00018 -0.00005 1.88145 A17 1.91182 -0.00002 -0.00010 0.00016 0.00005 1.91188 A18 1.92749 -0.00000 0.00006 -0.00003 0.00003 1.92751 A19 1.88611 -0.00003 -0.00012 0.00007 -0.00005 1.88606 A20 1.91236 0.00000 0.00002 -0.00007 -0.00005 1.91231 A21 1.81920 0.00003 -0.00015 0.00031 0.00016 1.81936 A22 1.94193 -0.00001 -0.00007 0.00020 0.00013 1.94206 A23 1.95863 -0.00004 -0.00010 -0.00011 -0.00021 1.95842 A24 1.89862 0.00000 0.00016 -0.00007 0.00010 1.89872 A25 1.93376 -0.00001 0.00018 -0.00024 -0.00005 1.93371 A26 1.90959 0.00002 -0.00002 -0.00008 -0.00010 1.90948 A27 2.08994 0.00000 -0.00001 0.00022 0.00021 2.09015 A28 2.11985 0.00001 -0.00002 -0.00009 -0.00011 2.11974 A29 2.06696 -0.00002 0.00003 -0.00014 -0.00011 2.06686 A30 2.07880 0.00002 0.00004 -0.00005 -0.00001 2.07879 A31 2.12442 -0.00001 -0.00002 0.00005 0.00004 2.12446 A32 2.07847 -0.00001 -0.00003 0.00002 -0.00002 2.07845 A33 2.06737 -0.00001 0.00003 -0.00005 -0.00003 2.06734 A34 2.08703 0.00001 0.00001 0.00002 0.00002 2.08705 A35 2.12809 -0.00001 -0.00003 0.00004 0.00000 2.12809 A36 2.05856 0.00002 -0.00012 0.00026 0.00014 2.05870 A37 2.07269 -0.00002 0.00007 -0.00021 -0.00014 2.07256 A38 2.15118 0.00000 0.00005 -0.00005 -0.00000 2.15118 A39 2.10904 -0.00006 0.00028 -0.00059 -0.00032 2.10873 A40 2.05787 -0.00003 0.00010 -0.00035 -0.00025 2.05762 A41 2.10068 -0.00001 0.00008 -0.00012 -0.00004 2.10064 A42 2.12291 0.00004 -0.00019 0.00047 0.00028 2.12319 A43 2.23346 -0.00007 -0.00001 -0.00011 -0.00012 2.23334 A44 2.04301 0.00003 0.00003 -0.00004 -0.00001 2.04301 A45 2.00649 0.00003 -0.00002 0.00014 0.00012 2.00661 A46 1.96689 0.00001 0.00000 0.00001 0.00001 1.96690 A47 2.18587 -0.00005 -0.00001 -0.00007 -0.00007 2.18580 A48 2.12898 0.00004 0.00000 0.00005 0.00006 2.12904 A49 1.95198 0.00001 -0.00001 0.00004 0.00003 1.95201 A50 2.09839 -0.00001 0.00005 -0.00003 0.00002 2.09841 A51 2.23277 -0.00000 -0.00004 -0.00001 -0.00004 2.23273 A52 2.00358 -0.00001 0.00004 -0.00007 -0.00003 2.00355 A53 2.09764 0.00002 -0.00004 0.00012 0.00008 2.09772 A54 2.18195 -0.00000 -0.00000 -0.00005 -0.00005 2.18190 A55 2.12040 -0.00000 0.00001 -0.00003 -0.00002 2.12038 A56 2.08577 -0.00001 0.00001 -0.00002 -0.00001 2.08576 A57 2.07701 0.00001 -0.00002 0.00005 0.00003 2.07704 A58 2.10751 -0.00001 0.00001 -0.00003 -0.00002 2.10749 A59 2.10324 0.00000 -0.00002 0.00003 0.00001 2.10325 A60 2.07243 0.00000 0.00001 -0.00001 0.00001 2.07243 A61 2.09073 -0.00001 0.00002 -0.00004 -0.00002 2.09071 A62 2.10110 0.00000 0.00001 -0.00000 0.00000 2.10110 A63 2.09136 0.00000 -0.00002 0.00004 0.00002 2.09137 A64 2.09281 0.00001 -0.00003 0.00007 0.00003 2.09284 A65 2.09415 0.00000 0.00001 -0.00003 -0.00002 2.09413 A66 2.09623 -0.00001 0.00002 -0.00004 -0.00002 2.09622 A67 2.09081 -0.00001 0.00002 -0.00005 -0.00002 2.09079 A68 2.09057 0.00000 -0.00002 0.00004 0.00002 2.09059 A69 2.10180 0.00000 0.00000 0.00000 0.00000 2.10180 A70 2.10750 0.00000 -0.00000 -0.00000 -0.00000 2.10749 A71 2.07563 0.00001 -0.00004 0.00006 0.00002 2.07565 A72 2.10006 -0.00001 0.00004 -0.00006 -0.00002 2.10004 A73 3.14159 -0.00003 -0.00015 -0.00014 -0.00029 3.14131 A74 3.14150 0.00001 0.00009 0.00029 0.00037 3.14187 D1 -0.01519 0.00003 -0.00010 0.00119 0.00109 -0.01409 D2 3.06948 0.00003 -0.00015 0.00114 0.00099 3.07047 D3 0.00607 -0.00003 0.00008 -0.00121 -0.00113 0.00493 D4 3.13866 -0.00002 0.00001 -0.00059 -0.00058 3.13808 D5 -2.98237 -0.00000 0.00038 0.00031 0.00068 -2.98169 D6 -0.93902 0.00001 0.00045 0.00050 0.00095 -0.93807 D7 1.20723 0.00001 0.00030 0.00046 0.00076 1.20799 D8 0.00312 0.00002 -0.00002 0.00054 0.00052 0.00364 D9 3.13485 -0.00000 -0.00002 -0.00003 -0.00004 3.13480 D10 -0.01199 -0.00001 0.00002 -0.00015 -0.00013 -0.01212 D11 3.13348 -0.00001 -0.00001 -0.00014 -0.00014 3.13333 D12 -0.01382 0.00002 0.00001 0.00053 0.00054 -0.01328 D13 -3.03199 0.00002 0.00009 0.00018 0.00027 -3.03172 D14 0.00664 -0.00003 0.00000 -0.00067 -0.00067 0.00597 D15 -3.12529 -0.00000 0.00000 -0.00012 -0.00011 -3.12540 D16 0.01717 -0.00001 -0.00002 -0.00024 -0.00027 0.01691 D17 -3.12808 -0.00001 0.00000 -0.00026 -0.00025 -3.12833 D18 3.02159 0.00000 -0.00013 0.00017 0.00004 3.02163 D19 -0.12366 0.00000 -0.00010 0.00015 0.00005 -0.12361 D20 1.72423 0.00001 0.00013 -0.00000 0.00013 1.72437 D21 -0.39326 -0.00001 -0.00003 0.00012 0.00009 -0.39318 D22 -2.47301 0.00001 -0.00007 0.00022 0.00015 -2.47286 D23 -1.26731 0.00001 0.00024 -0.00043 -0.00019 -1.26750 D24 2.89838 -0.00002 0.00007 -0.00031 -0.00024 2.89814 D25 0.81863 0.00000 0.00004 -0.00021 -0.00017 0.81846 D26 0.02027 -0.00002 0.00009 -0.00082 -0.00073 0.01954 D27 -3.06651 -0.00001 0.00014 -0.00077 -0.00063 -3.06714 D28 -0.01594 -0.00000 -0.00003 -0.00012 -0.00015 -0.01609 D29 3.13107 0.00001 -0.00001 0.00025 0.00024 3.13131 D30 1.18915 0.00000 -0.00141 0.00014 -0.00127 1.18787 D31 -0.88397 -0.00001 -0.00133 -0.00023 -0.00155 -0.88553 D32 -2.98377 -0.00003 -0.00152 0.00006 -0.00145 -2.98523 D33 -3.00355 0.00001 -0.00120 -0.00007 -0.00127 -3.00483 D34 1.20651 0.00000 -0.00112 -0.00044 -0.00155 1.20496 D35 -0.89329 -0.00002 -0.00130 -0.00015 -0.00145 -0.89474 D36 -0.91199 -0.00000 -0.00122 -0.00013 -0.00135 -0.91334 D37 -2.98511 -0.00002 -0.00114 -0.00050 -0.00163 -2.98674 D38 1.19828 -0.00003 -0.00133 -0.00021 -0.00153 1.19675 D39 -0.08637 -0.00001 -0.00052 0.00107 0.00055 -0.08582 D40 -3.10441 -0.00001 -0.00057 0.00118 0.00060 -3.10381 D41 1.90799 0.00003 -0.00065 0.00151 0.00087 1.90886 D42 -1.11005 0.00003 -0.00070 0.00162 0.00092 -1.10913 D43 -2.26052 0.00003 -0.00033 0.00113 0.00080 -2.25971 D44 1.00463 0.00003 -0.00039 0.00124 0.00085 1.00548 D45 0.20950 0.00001 -0.00001 -0.00010 -0.00011 0.20938 D46 -2.95609 0.00001 0.00008 -0.00025 -0.00017 -2.95626 D47 -1.81606 -0.00000 0.00012 -0.00026 -0.00015 -1.81620 D48 1.30154 -0.00000 0.00021 -0.00041 -0.00020 1.30134 D49 2.37387 -0.00001 -0.00019 0.00002 -0.00017 2.37370 D50 -0.79171 -0.00001 -0.00009 -0.00013 -0.00022 -0.79194 D51 -3.03925 -0.00000 0.00002 -0.00006 -0.00005 -3.03929 D52 0.04309 0.00001 -0.00025 0.00041 0.00016 0.04325 D53 -0.01748 -0.00000 0.00007 -0.00016 -0.00010 -0.01758 D54 3.06486 0.00001 -0.00020 0.00031 0.00011 3.06496 D55 -0.01018 0.00002 0.00008 0.00016 0.00024 -0.00994 D56 3.06850 0.00000 0.00004 0.00009 0.00014 3.06864 D57 -3.02980 0.00002 0.00003 0.00024 0.00027 -3.02953 D58 0.04888 0.00000 -0.00001 0.00017 0.00017 0.04905 D59 -3.13879 -0.00000 -0.00001 0.00008 0.00007 -3.13872 D60 -0.03768 -0.00000 -0.00008 0.00004 -0.00004 -0.03771 D61 0.06048 -0.00001 0.00025 -0.00038 -0.00013 0.06035 D62 -3.12159 -0.00001 0.00018 -0.00042 -0.00024 -3.12183 D63 -3.12106 0.00000 -0.00005 0.00007 0.00001 -3.12104 D64 0.06096 0.00000 0.00006 -0.00002 0.00005 0.06100 D65 0.06146 0.00000 0.00002 0.00011 0.00013 0.06158 D66 -3.03972 0.00000 0.00013 0.00003 0.00016 -3.03956 D67 -0.02983 -0.00000 0.00005 -0.00011 -0.00006 -0.02990 D68 3.06939 -0.00000 -0.00007 -0.00003 -0.00010 3.06928 D69 3.05223 -0.00002 -0.00009 -0.00010 -0.00020 3.05204 D70 -0.02493 -0.00000 -0.00005 -0.00003 -0.00008 -0.02501 D71 0.03544 0.00000 0.00003 -0.00003 -0.00000 0.03544 D72 3.11511 -0.00000 -0.00003 -0.00009 -0.00011 3.11500 D73 -3.08259 0.00001 -0.00006 0.00012 0.00005 -3.08253 D74 -0.00291 -0.00000 -0.00012 0.00006 -0.00006 -0.00297 D75 0.00411 0.00003 -0.00005 0.00105 0.00101 0.00511 D76 3.13998 0.00002 -0.00006 0.00066 0.00060 3.14058 D77 -3.12763 0.00001 0.00003 0.00037 0.00040 -3.12723 D78 0.00825 -0.00000 0.00001 -0.00002 -0.00001 0.00824 D79 -3.10041 0.00002 0.00031 0.00137 0.00168 -3.09873 D80 0.03867 0.00002 0.00031 0.00133 0.00164 0.04032 D81 0.04718 0.00003 0.00033 0.00178 0.00211 0.04929 D82 -3.09692 0.00003 0.00033 0.00174 0.00207 -3.09485 D83 3.14056 -0.00000 0.00001 -0.00002 -0.00001 3.14055 D84 0.00347 0.00000 0.00005 0.00010 0.00014 0.00361 D85 0.00146 -0.00000 0.00001 0.00001 0.00003 0.00149 D86 -3.13563 0.00000 0.00005 0.00013 0.00018 -3.13545 D87 -3.14061 -0.00000 -0.00001 -0.00000 -0.00001 -3.14062 D88 0.00116 0.00000 -0.00002 0.00004 0.00002 0.00118 D89 -0.00146 -0.00000 -0.00001 -0.00004 -0.00005 -0.00151 D90 3.14031 0.00000 -0.00002 0.00000 -0.00001 3.14029 D91 -0.00060 0.00000 -0.00001 0.00002 0.00001 -0.00059 D92 -3.14048 0.00000 0.00001 0.00002 0.00003 -3.14046 D93 3.13657 -0.00000 -0.00004 -0.00010 -0.00014 3.13643 D94 -0.00331 -0.00000 -0.00003 -0.00010 -0.00012 -0.00343 D95 -0.00030 -0.00000 -0.00000 -0.00002 -0.00002 -0.00032 D96 -3.14068 -0.00000 -0.00000 -0.00001 -0.00001 -3.14070 D97 3.13960 -0.00000 -0.00002 -0.00003 -0.00004 3.13956 D98 -0.00079 -0.00000 -0.00002 -0.00002 -0.00003 -0.00082 D99 0.00030 -0.00000 0.00001 -0.00001 0.00000 0.00030 D100 -3.14113 -0.00000 0.00001 -0.00003 -0.00002 -3.14115 D101 3.14069 0.00000 0.00001 -0.00002 -0.00001 3.14068 D102 -0.00075 -0.00000 0.00001 -0.00004 -0.00003 -0.00077 D103 0.00059 0.00000 -0.00000 0.00003 0.00003 0.00062 D104 -3.14118 -0.00000 0.00001 -0.00001 -0.00000 -3.14118 D105 -3.14117 0.00000 -0.00000 0.00005 0.00005 -3.14111 D106 0.00025 0.00000 0.00001 0.00001 0.00002 0.00027 Item Value Threshold Converged? Maximum Force 0.000134 0.000002 NO RMS Force 0.000026 0.000001 NO Maximum Displacement 0.009132 0.000006 NO RMS Displacement 0.001740 0.000004 NO Predicted change in Energy=-4.648330D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.185083 5.355849 7.777277 2 9 0 0.038701 7.362692 1.074485 3 9 0 2.829462 10.168313 4.824884 4 8 0 2.573777 5.935123 5.053689 5 1 0 1.624041 5.753388 5.051640 6 7 0 4.942424 6.173540 1.646090 7 7 0 4.794199 8.218774 2.633316 8 7 0 4.642083 7.224711 3.551551 9 7 0 1.775664 7.735890 8.787846 10 7 0 0.074256 9.101521 16.076970 11 6 0 4.974263 7.527847 1.517247 12 6 0 4.721437 6.022732 2.940743 13 6 0 4.282850 7.532846 4.914460 14 6 0 2.764389 7.335319 5.158306 15 6 0 1.973574 8.098983 4.049784 16 6 0 1.292377 7.380905 3.065170 17 6 0 0.696730 8.069829 2.017257 18 6 0 0.720605 9.464201 1.941749 19 6 0 1.423171 10.151765 2.908191 20 6 0 2.046608 9.486239 3.928622 21 6 0 2.374616 7.854137 6.484766 22 6 0 2.091594 7.134527 7.628469 23 6 0 1.812442 5.511113 9.419415 24 6 0 1.629507 6.851119 9.788276 25 6 0 1.296432 7.313655 11.138367 26 6 0 1.187425 6.419007 12.213329 27 6 0 0.873113 6.872924 13.483060 28 6 0 0.661164 8.243011 13.701096 29 6 0 0.768927 9.146918 12.632214 30 6 0 1.083629 8.681775 11.367392 31 6 0 0.338603 8.714779 15.006165 32 1 0 5.144598 8.025808 0.572633 33 1 0 4.615841 5.092578 3.479738 34 1 0 1.262209 6.298151 3.068119 35 1 0 0.156084 9.955597 1.150870 36 1 0 2.318968 8.931906 6.596249 37 1 0 1.733600 4.632596 10.045344 38 1 0 1.352580 5.356828 12.064936 39 1 0 0.791395 6.176202 14.309994 40 1 0 0.605098 10.205394 12.803166 41 1 0 1.169424 9.372373 10.535722 42 1 0 4.567790 8.565239 5.108346 43 1 0 4.824268 6.869892 5.594058 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.318593 0.000000 3 F 5.682575 5.452096 0.000000 4 O 2.811507 4.929364 4.247072 0.000000 5 H 2.811033 4.573939 4.582142 0.966970 0.000000 6 N 6.772223 5.078120 5.525174 4.156809 4.773464 7 N 6.439267 5.077164 3.530420 4.000443 4.687891 8 N 5.233188 5.229342 3.683988 2.863101 3.677450 9 N 2.617913 7.915318 4.767834 4.221810 4.232321 10 N 9.347222 15.102958 11.633513 11.738245 11.626252 11 C 7.189233 4.958133 4.744755 4.561307 5.183109 12 C 5.501808 5.215978 4.931065 3.014077 3.757964 13 C 4.163612 5.726007 3.010988 2.343722 3.202273 14 C 3.333603 4.909961 2.853289 1.416978 1.953018 15 C 4.632896 3.624674 2.369695 2.459747 2.574433 16 C 5.205932 2.352628 3.637151 2.772450 2.589378 17 C 6.539014 1.349765 4.103041 4.159349 3.928521 18 C 7.285372 2.373495 3.640813 5.056957 4.925216 19 C 6.876723 3.613608 2.377318 4.868996 4.896983 20 C 5.647251 4.085002 1.371631 3.762194 3.920957 21 C 2.819211 5.913473 2.884009 2.402137 2.651483 22 C 1.787339 6.871764 4.196236 2.881070 2.960778 23 C 1.691031 8.729969 6.620691 4.451851 4.378545 24 C 2.566830 8.872572 6.089247 4.913961 4.862177 25 C 3.989942 10.142289 7.096430 6.368302 6.292060 26 C 4.669495 11.237613 8.446460 7.308663 7.205794 27 C 6.048037 12.446239 9.468416 8.650204 8.538508 28 C 6.763850 12.672558 9.337850 9.152162 9.051986 29 C 6.320452 11.717414 8.139008 8.426574 8.349394 30 C 5.016364 10.429563 6.932686 7.044677 6.982565 31 C 8.182220 14.000350 10.581854 10.572335 10.464930 32 H 8.233729 5.173176 5.294509 5.573145 6.133491 33 H 4.944364 5.647023 5.546500 2.712422 3.443605 34 H 4.890378 2.569979 4.529973 2.407174 2.088551 35 H 8.317679 2.596684 4.548690 6.102577 5.918569 36 H 3.768413 6.176725 2.219694 3.380107 3.601627 37 H 2.423027 9.529031 7.687540 5.226767 5.119108 38 H 4.367732 11.248991 8.817591 7.140262 7.029743 39 H 6.729913 13.309884 10.490851 9.429432 9.305331 40 H 7.160587 12.081545 8.282641 9.064508 8.996931 41 H 4.977253 9.738191 6.000243 6.621146 6.586265 42 H 4.806316 6.183106 2.381592 3.300998 4.071288 43 H 3.744873 6.600836 3.930708 2.496098 3.432529 6 7 8 9 10 6 N 0.000000 7 N 2.275866 0.000000 8 N 2.196804 1.361785 0.000000 9 N 7.967057 6.871898 5.991365 0.000000 10 N 15.508786 14.275466 13.463787 7.608617 0.000000 11 C 1.360794 1.324920 2.083417 7.945812 15.442540 12 C 1.322008 2.218650 1.350606 6.767652 14.270098 13 C 3.600693 2.436307 1.442746 4.618477 12.032233 14 C 4.292927 3.358005 2.473788 3.783068 11.383036 15 C 4.277750 3.158585 2.851934 4.756074 12.217434 16 C 4.098092 3.626470 3.388436 5.754008 13.181475 17 C 4.664717 4.146199 4.316722 6.864145 14.111250 18 C 5.360935 4.315499 4.794244 7.139276 14.154638 19 C 5.459333 3.895618 4.398063 6.366401 13.279282 20 C 4.956781 3.291435 3.463118 5.171962 12.313429 21 C 5.729820 4.563005 3.760497 2.382625 9.942735 22 C 6.696237 5.781974 4.809822 1.343728 8.905946 23 C 8.405961 7.891352 6.736105 2.312977 7.761144 24 C 8.816447 7.942243 6.936276 1.343518 6.857899 25 C 10.232128 9.240645 8.292230 2.435753 5.392585 26 C 11.217255 10.393490 9.360033 3.716737 4.833503 27 C 12.536439 11.614783 10.628441 4.858430 3.511863 28 C 12.958976 11.814327 10.949790 5.063526 2.593507 29 C 12.122458 10.818606 10.057567 4.217070 3.514395 30 C 10.755708 9.500883 8.710511 2.833313 4.834785 31 C 14.357739 13.160006 12.326736 6.456846 1.168790 32 H 2.150367 2.099149 3.125417 8.883890 16.347782 33 H 2.153463 3.243662 2.133504 6.574931 13.978121 34 H 3.947363 4.043860 3.537763 5.919967 13.360401 35 H 6.120314 5.169750 5.774530 8.116253 14.950740 36 H 6.244612 4.726539 4.193038 2.555139 9.744309 37 H 9.122419 8.784424 7.572825 3.348656 7.687992 38 H 11.050175 10.439873 9.315983 4.071640 5.635002 39 H 13.326872 12.511568 11.474809 5.821986 3.491988 40 H 12.631254 11.176810 10.524927 4.857105 3.495443 41 H 10.173181 8.770280 8.090146 2.469954 5.654926 42 H 4.224665 2.509397 2.055760 4.692815 11.865503 43 H 4.010650 3.253672 2.081086 4.499359 11.723235 11 12 13 14 15 11 C 0.000000 12 C 2.087015 0.000000 13 C 3.466862 2.523561 0.000000 14 C 4.263556 3.235816 1.550548 0.000000 15 C 3.967880 3.618223 2.530006 1.561215 0.000000 16 C 3.996741 3.690335 3.519359 2.559320 1.396112 17 C 4.340627 4.608871 4.641378 3.831567 2.400488 18 C 4.692897 5.371067 5.025608 4.365253 2.806700 19 C 4.629247 5.284745 4.365961 3.846330 2.412487 20 C 4.268629 4.486256 3.128642 2.579494 1.394451 21 C 5.616126 4.628360 2.492077 1.476684 2.479904 22 C 6.768420 5.488801 3.510856 2.568011 3.708247 23 C 8.746918 7.120196 5.521317 4.731911 5.962883 24 C 8.947361 7.558768 5.590981 4.791559 5.882673 25 C 10.302343 8.977649 6.906791 6.157638 7.164027 26 C 11.400694 9.931119 8.005984 7.286961 8.371608 27 C 12.666058 11.254905 9.245687 8.549402 9.576061 28 C 12.944514 11.713268 9.530263 8.844587 9.741201 29 C 11.993695 10.922797 8.632301 7.945003 8.729688 30 C 10.653353 9.555761 7.293516 6.571959 7.394527 31 C 14.312549 13.116050 10.899384 10.235609 11.094802 32 H 1.081330 3.130387 4.453884 5.212539 4.706519 33 H 3.148074 1.080210 2.850301 3.357879 4.042895 34 H 4.206744 3.472512 3.749362 2.775093 2.170876 35 H 5.407685 6.285978 6.088065 5.452399 3.892813 36 H 5.900698 5.253368 2.939833 2.194350 2.701397 37 H 9.571458 7.831667 6.421534 5.678942 6.929659 38 H 11.361498 9.749027 8.028128 7.321829 8.493981 39 H 13.526924 12.030322 10.114682 9.433433 10.505548 40 H 12.394790 11.476336 9.104947 8.446524 9.106668 41 H 9.960520 9.028876 6.684001 5.967421 6.658496 42 H 3.759973 3.344616 1.088402 2.183450 2.840406 43 H 4.132286 2.787173 1.092930 2.156294 3.467262 16 17 18 19 20 16 C 0.000000 17 C 1.388355 0.000000 18 C 2.434978 1.396620 0.000000 19 C 2.778384 2.378222 1.378533 0.000000 20 C 2.397258 2.735270 2.388815 1.368532 0.000000 21 C 3.617849 4.777076 5.095789 4.356172 3.050446 22 C 4.639305 5.857144 6.296490 5.641945 4.384226 23 C 6.644021 7.910990 8.528452 8.005200 6.782718 24 C 6.752369 7.921115 8.319994 7.633637 6.438429 25 C 8.073479 9.172027 9.462252 8.706706 7.567252 26 C 9.199189 10.340496 10.723641 10.028692 8.875949 27 C 10.438691 11.529455 11.829618 11.085181 9.974658 28 C 10.689461 11.685176 11.822736 10.986847 9.948181 29 C 9.742748 10.669707 10.695282 9.797672 8.803415 30 C 8.406112 9.378122 9.465026 8.592685 7.543857 31 C 12.053061 13.009840 13.091468 12.231198 11.234963 32 H 4.633384 4.676794 4.849244 4.880936 4.795108 33 H 4.056319 5.134423 6.053872 6.009591 5.109473 34 H 1.083178 2.136098 3.403809 3.860289 3.394061 35 H 3.403637 2.144539 1.088873 2.175355 3.392682 36 H 3.990992 4.933761 4.949998 3.986513 2.738193 37 H 7.514700 8.794307 9.488879 9.027544 7.814737 38 H 9.224766 10.428152 10.942981 10.336459 9.150591 39 H 11.320263 12.438092 12.798024 12.091540 10.968353 40 H 10.162611 10.995675 10.887290 9.928880 9.019571 41 H 7.732413 8.630429 8.606175 7.671445 6.666047 42 H 4.038013 4.978490 5.063231 4.152876 2.931953 43 H 4.373862 5.591951 6.075348 5.436178 4.163453 21 22 23 24 25 21 C 0.000000 22 C 1.380578 0.000000 23 C 3.797099 2.433287 0.000000 24 C 3.531913 2.226794 1.401834 0.000000 25 C 4.807349 3.603298 2.543663 1.465478 0.000000 26 C 6.023740 4.727624 3.003477 2.502606 1.402790 27 C 7.224501 5.985764 4.387492 3.771477 2.423021 28 C 7.427149 6.336534 5.207830 4.264412 2.799079 29 C 6.483875 5.553074 4.962870 3.754900 2.422951 30 C 5.117779 4.170073 3.791949 2.478485 1.403385 31 C 8.803425 7.746004 6.606622 5.689115 4.223795 32 H 6.531125 7.739511 9.782254 9.932967 11.267221 33 H 4.656125 5.268145 6.581336 7.197799 8.637492 34 H 3.915613 4.710011 6.423484 6.752866 8.133962 35 H 6.147233 7.325567 9.532355 9.295889 10.393765 36 H 1.084947 2.085125 4.464152 3.872217 4.929011 37 H 4.844269 3.497013 1.081571 2.235791 2.928121 38 H 6.198339 4.836175 2.689621 2.737293 2.165838 39 H 8.158200 6.873985 5.040103 4.647997 3.407062 40 H 6.970063 6.198175 5.911322 4.624947 3.407587 41 H 4.490854 3.782918 4.070496 2.669658 2.148868 42 H 2.685184 3.811759 5.958602 5.785625 6.973478 43 H 2.786198 3.417070 5.054773 5.272411 6.586496 26 27 28 29 30 26 C 0.000000 27 C 1.384576 0.000000 28 C 2.411927 1.403424 0.000000 29 C 2.791435 2.430194 1.403983 0.000000 30 C 2.417955 2.791472 2.411880 1.383897 0.000000 31 C 3.713624 2.449077 1.424717 2.451034 3.714408 32 H 12.399469 13.647485 13.874613 12.877767 11.551994 33 H 9.475709 10.827932 11.403546 10.724003 9.358095 34 H 9.146314 10.438045 10.826077 9.991533 8.636636 35 H 11.659723 12.731847 12.676602 11.526093 10.337325 36 H 6.256727 7.331990 7.328147 6.235522 4.934818 37 H 2.861770 4.192541 5.248784 5.291653 4.308842 38 H 1.085136 2.130613 3.388971 3.876498 3.407957 39 H 2.147510 1.084397 2.158567 3.411832 3.875849 40 H 3.876047 3.411663 2.158789 1.084636 2.147523 41 H 3.396625 3.875803 3.399026 2.146278 1.084417 42 H 8.155609 9.308620 9.444623 8.448568 7.164399 43 H 7.566021 8.823152 9.216342 8.436012 7.113838 31 32 33 34 35 31 C 0.000000 32 H 15.228234 0.000000 33 H 12.816928 4.163494 0.000000 34 H 12.215159 4.928000 3.587434 0.000000 35 H 13.911943 5.379936 6.997287 4.275075 0.000000 36 H 8.642666 6.714845 5.452404 4.527815 5.947955 37 H 6.574190 10.624549 7.185129 7.188738 10.484969 38 H 4.577642 12.392574 9.188271 9.046380 11.903660 39 H 2.670963 14.528816 11.536683 11.252390 13.705838 40 H 2.673230 13.226624 11.364562 10.510447 11.663620 41 H 4.594296 10.811031 8.943229 8.076172 9.457402 42 H 10.764535 4.603954 3.835890 4.497675 6.087517 43 H 10.588322 5.162699 2.769952 4.404035 7.145309 36 37 38 39 40 36 H 0.000000 37 H 5.542831 0.000000 38 H 6.604667 2.179092 0.000000 39 H 8.332421 4.632246 2.454910 0.000000 40 H 6.563912 6.319428 4.961079 4.305766 0.000000 41 H 4.127337 4.798359 4.300772 4.960196 2.480663 42 H 2.721305 6.918978 8.308166 10.229319 8.809273 43 H 3.396001 5.862736 7.497616 9.628749 8.994344 41 42 43 41 H 0.000000 42 H 6.454205 0.000000 43 H 6.636290 1.782106 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): 0.3451191 0.0570190 0.0542947 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2809.5192766660 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ 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-31113.chk" B after Tr= -0.001759 0.001003 -0.000541 Rot= 1.000000 -0.000018 -0.000001 0.000066 Ang= -0.01 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36981363. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 1767. Iteration 1 A*A^-1 deviation from orthogonality is 2.12D-15 for 2421 2194. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 1767. Iteration 1 A^-1*A deviation from orthogonality is 2.08D-15 for 3335 2670. Error on total polarization charges = 0.00899 SCF Done: E(RM06L) = -1754.61474930 A.U. after 10 cycles NFock= 10 Conv=0.92D-08 -V/T= 2.0065 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000043618 0.000020387 0.000023795 2 9 0.000000689 -0.000013866 -0.000017714 3 9 -0.000019378 0.000005151 -0.000018623 4 8 -0.000010014 0.000020177 -0.000004781 5 1 0.000011464 0.000005433 -0.000000680 6 7 -0.000012630 0.000025531 -0.000033971 7 7 -0.000024768 -0.000057531 -0.000029519 8 7 0.000023365 -0.000023812 0.000017295 9 7 0.000011408 0.000008711 0.000000154 10 7 -0.000010418 0.000004592 0.000005778 11 6 0.000044643 0.000043514 -0.000053199 12 6 -0.000011855 0.000014728 0.000070521 13 6 -0.000017589 -0.000022155 0.000032147 14 6 -0.000011859 0.000001972 0.000013531 15 6 0.000016999 -0.000026397 0.000014695 16 6 0.000012735 0.000019478 0.000000956 17 6 -0.000005738 0.000025075 0.000005717 18 6 0.000002078 -0.000045763 -0.000002324 19 6 0.000007544 0.000054752 0.000002962 20 6 0.000016089 -0.000013669 0.000010282 21 6 0.000005890 -0.000025959 -0.000025233 22 6 0.000020036 -0.000021727 0.000012219 23 6 0.000035494 -0.000002847 -0.000042448 24 6 -0.000028249 0.000012483 0.000029841 25 6 -0.000010629 0.000018341 -0.000003068 26 6 0.000015331 -0.000005621 -0.000022997 27 6 -0.000011859 0.000021324 0.000022094 28 6 -0.000001843 -0.000011501 -0.000016748 29 6 -0.000005960 0.000014815 0.000020185 30 6 -0.000003798 -0.000039683 -0.000025391 31 6 0.000008809 0.000004915 0.000001708 32 1 0.000006849 0.000001077 -0.000015201 33 1 0.000000088 -0.000002410 0.000016801 34 1 -0.000010005 -0.000010591 0.000007015 35 1 -0.000005739 -0.000002800 -0.000005526 36 1 0.000002246 0.000004978 0.000005733 37 1 -0.000007471 -0.000005069 0.000002657 38 1 0.000004403 -0.000002529 -0.000000467 39 1 -0.000003367 0.000001202 0.000000675 40 1 -0.000003538 0.000001740 -0.000001260 41 1 -0.000001405 0.000010202 -0.000004443 42 1 0.000010014 -0.000006191 0.000000953 43 1 0.000005555 -0.000000457 0.000005878 ------------------------------------------------------------------- Cartesian Forces: Max 0.000070521 RMS 0.000019730 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000078074 RMS 0.000014440 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= -4.84D-07 DEPred=-4.65D-07 R= 1.04D+00 Trust test= 1.04D+00 RLast= 6.96D-03 DXMaxT set to 3.56D-01 ITU= 0 1 1 1 0 1 0 -1 1 0 Eigenvalues --- 0.00419 0.00572 0.00981 0.01102 0.01182 Eigenvalues --- 0.01362 0.01534 0.01567 0.01680 0.01754 Eigenvalues --- 0.01794 0.01802 0.01826 0.02000 0.02044 Eigenvalues --- 0.02049 0.02120 0.02124 0.02131 0.02156 Eigenvalues --- 0.02170 0.02172 0.02176 0.02195 0.02206 Eigenvalues --- 0.02213 0.02215 0.02264 0.02295 0.02313 Eigenvalues --- 0.02360 0.02447 0.02475 0.02483 0.03574 Eigenvalues --- 0.03982 0.05103 0.05490 0.06932 0.07101 Eigenvalues --- 0.07951 0.08498 0.09309 0.12565 0.13782 Eigenvalues --- 0.15806 0.15916 0.15985 0.16000 0.16000 Eigenvalues --- 0.16001 0.16003 0.16010 0.16013 0.16099 Eigenvalues --- 0.16377 0.17375 0.20808 0.22048 0.22607 Eigenvalues --- 0.22901 0.23024 0.23386 0.23608 0.23667 Eigenvalues --- 0.23688 0.24002 0.24854 0.24917 0.24970 Eigenvalues --- 0.24998 0.25083 0.25273 0.25651 0.26099 Eigenvalues --- 0.26451 0.26498 0.28263 0.32537 0.32828 Eigenvalues --- 0.34208 0.34370 0.34833 0.34867 0.35048 Eigenvalues --- 0.35136 0.35155 0.35190 0.35275 0.35429 Eigenvalues --- 0.35591 0.35680 0.36125 0.36779 0.37358 Eigenvalues --- 0.40103 0.40805 0.41438 0.41749 0.42285 Eigenvalues --- 0.43448 0.44039 0.44286 0.45133 0.45370 Eigenvalues --- 0.46196 0.46328 0.46672 0.46786 0.48191 Eigenvalues --- 0.48789 0.49250 0.50780 0.51136 0.51698 Eigenvalues --- 0.53139 0.53257 0.53780 0.54999 0.55959 Eigenvalues --- 0.58821 0.65585 1.22385 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 10 9 8 7 6 5 4 RFO step: Lambda=-5.34973808D-07. DidBck=F Rises=F RFO-DIIS coefs: 2.00921 -0.34976 -0.45672 -0.16199 -0.02380 RFO-DIIS coefs: -0.00767 -0.00927 Iteration 1 RMS(Cart)= 0.00244506 RMS(Int)= 0.00000229 Iteration 2 RMS(Cart)= 0.00000381 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 3.37758 -0.00002 0.00026 -0.00033 -0.00007 3.37751 R2 3.19559 -0.00004 0.00011 -0.00029 -0.00017 3.19541 R3 2.55069 0.00002 -0.00022 0.00022 0.00000 2.55069 R4 2.59201 -0.00002 -0.00005 0.00019 0.00014 2.59215 R5 1.82731 -0.00001 -0.00016 0.00005 -0.00011 1.82720 R6 2.67770 -0.00003 0.00056 -0.00045 0.00011 2.67781 R7 2.57153 0.00000 0.00007 -0.00004 0.00003 2.57155 R8 2.49823 0.00008 -0.00021 0.00030 0.00009 2.49833 R9 2.57340 0.00004 -0.00001 0.00007 0.00006 2.57346 R10 2.50374 0.00000 -0.00005 0.00005 0.00000 2.50374 R11 2.55228 -0.00004 0.00012 -0.00019 -0.00006 2.55221 R12 2.72639 0.00003 -0.00016 0.00023 0.00007 2.72646 R13 2.53928 0.00001 -0.00008 0.00013 0.00005 2.53933 R14 2.53888 0.00001 0.00010 -0.00010 0.00000 2.53888 R15 2.20869 0.00001 0.00002 -0.00000 0.00002 2.20871 R16 2.04342 0.00002 -0.00017 0.00016 -0.00001 2.04341 R17 2.04130 0.00001 -0.00016 0.00012 -0.00004 2.04126 R18 2.93011 0.00001 -0.00021 0.00021 0.00001 2.93012 R19 2.05678 -0.00000 -0.00012 0.00005 -0.00006 2.05672 R20 2.06534 0.00001 -0.00015 0.00010 -0.00005 2.06529 R21 2.95027 -0.00000 -0.00022 -0.00004 -0.00026 2.95001 R22 2.79053 -0.00002 0.00011 -0.00010 0.00000 2.79053 R23 2.63827 -0.00000 -0.00007 0.00005 -0.00002 2.63825 R24 2.63513 0.00002 0.00022 -0.00010 0.00012 2.63525 R25 2.62361 -0.00000 0.00006 -0.00004 0.00002 2.62363 R26 2.04691 0.00001 -0.00010 0.00009 -0.00001 2.04690 R27 2.63923 -0.00002 0.00024 -0.00026 -0.00002 2.63921 R28 2.60505 0.00003 -0.00015 0.00029 0.00013 2.60518 R29 2.05767 0.00001 -0.00012 0.00011 -0.00002 2.05765 R30 2.58615 0.00003 -0.00028 0.00027 -0.00002 2.58613 R31 2.60891 0.00001 0.00000 -0.00004 -0.00004 2.60887 R32 2.05025 0.00001 -0.00011 0.00009 -0.00002 2.05023 R33 2.64908 0.00001 -0.00016 0.00020 0.00004 2.64912 R34 2.04387 0.00001 -0.00014 0.00011 -0.00004 2.04384 R35 2.76935 -0.00002 0.00009 -0.00012 -0.00003 2.76932 R36 2.65089 -0.00000 0.00003 -0.00003 0.00000 2.65089 R37 2.65201 -0.00002 0.00009 -0.00013 -0.00004 2.65198 R38 2.61647 0.00002 -0.00005 0.00011 0.00006 2.61653 R39 2.05061 0.00001 -0.00014 0.00010 -0.00004 2.05057 R40 2.65209 -0.00001 0.00006 -0.00007 -0.00001 2.65208 R41 2.04921 0.00000 -0.00013 0.00008 -0.00005 2.04916 R42 2.65314 -0.00000 0.00006 -0.00003 0.00003 2.65317 R43 2.69232 0.00001 -0.00013 0.00011 -0.00002 2.69230 R44 2.61519 0.00002 -0.00009 0.00012 0.00003 2.61522 R45 2.04967 0.00000 -0.00011 0.00006 -0.00005 2.04961 R46 2.04925 0.00001 -0.00013 0.00011 -0.00002 2.04924 A1 1.54875 0.00001 -0.00005 0.00006 0.00001 1.54876 A2 1.89441 -0.00001 0.00007 -0.00008 -0.00001 1.89441 A3 1.78254 0.00003 -0.00023 0.00030 0.00007 1.78261 A4 1.77472 0.00006 -0.00033 0.00050 0.00018 1.77489 A5 1.91573 -0.00003 0.00012 -0.00024 -0.00012 1.91561 A6 2.10469 0.00004 -0.00025 0.00037 0.00012 2.10480 A7 2.25483 -0.00001 0.00012 -0.00012 0.00000 2.25483 A8 1.95339 -0.00001 -0.00000 -0.00003 -0.00004 1.95336 A9 2.02202 -0.00006 0.00037 -0.00053 -0.00017 2.02185 A10 2.14684 0.00002 -0.00014 0.00021 0.00007 2.14691 A11 2.11428 0.00003 -0.00022 0.00033 0.00010 2.11439 A12 1.92964 -0.00000 0.00007 -0.00003 0.00004 1.92967 A13 2.21833 0.00001 0.00001 0.00011 0.00011 2.21844 A14 2.13522 -0.00001 -0.00007 -0.00007 -0.00015 2.13507 A15 1.94464 0.00002 -0.00021 0.00025 0.00004 1.94468 A16 1.88145 -0.00001 0.00010 -0.00018 -0.00007 1.88138 A17 1.91188 -0.00000 0.00020 -0.00009 0.00010 1.91198 A18 1.92751 0.00000 0.00010 -0.00002 0.00008 1.92760 A19 1.88606 -0.00000 -0.00011 0.00007 -0.00004 1.88602 A20 1.91231 -0.00000 -0.00008 -0.00004 -0.00011 1.91219 A21 1.81936 -0.00000 -0.00016 0.00012 -0.00004 1.81932 A22 1.94206 -0.00002 0.00020 -0.00030 -0.00010 1.94196 A23 1.95842 0.00000 -0.00026 -0.00007 -0.00033 1.95809 A24 1.89872 0.00002 0.00021 0.00016 0.00037 1.89909 A25 1.93371 -0.00001 0.00024 -0.00016 0.00008 1.93379 A26 1.90948 0.00001 -0.00020 0.00023 0.00003 1.90951 A27 2.09015 -0.00004 0.00036 -0.00029 0.00007 2.09022 A28 2.11974 0.00006 -0.00031 0.00046 0.00015 2.11989 A29 2.06686 -0.00001 -0.00008 -0.00011 -0.00020 2.06666 A30 2.07879 0.00002 0.00016 -0.00006 0.00009 2.07888 A31 2.12446 -0.00001 -0.00005 0.00005 0.00001 2.12447 A32 2.07845 -0.00001 -0.00011 0.00003 -0.00008 2.07837 A33 2.06734 -0.00000 -0.00000 -0.00002 -0.00003 2.06732 A34 2.08705 0.00000 0.00013 -0.00007 0.00006 2.08711 A35 2.12809 -0.00000 -0.00015 0.00010 -0.00004 2.12805 A36 2.05870 0.00001 -0.00015 0.00029 0.00013 2.05883 A37 2.07256 -0.00001 -0.00002 -0.00017 -0.00019 2.07237 A38 2.15118 0.00000 0.00017 -0.00012 0.00005 2.15122 A39 2.10873 -0.00002 0.00034 -0.00061 -0.00028 2.10845 A40 2.05762 0.00002 -0.00006 -0.00006 -0.00012 2.05750 A41 2.10064 -0.00003 0.00019 -0.00033 -0.00014 2.10050 A42 2.12319 0.00001 -0.00015 0.00042 0.00027 2.12346 A43 2.23334 -0.00000 0.00009 -0.00017 -0.00007 2.23327 A44 2.04301 0.00001 -0.00005 0.00006 0.00000 2.04301 A45 2.00661 -0.00000 -0.00004 0.00011 0.00006 2.00668 A46 1.96690 0.00000 -0.00003 0.00003 0.00001 1.96691 A47 2.18580 -0.00001 0.00004 -0.00010 -0.00005 2.18575 A48 2.12904 0.00001 -0.00002 0.00008 0.00006 2.12910 A49 1.95201 0.00001 0.00002 0.00003 0.00004 1.95205 A50 2.09841 -0.00000 0.00011 -0.00006 0.00005 2.09846 A51 2.23273 -0.00000 -0.00012 0.00002 -0.00010 2.23263 A52 2.00355 -0.00001 0.00006 -0.00010 -0.00004 2.00351 A53 2.09772 0.00001 0.00007 0.00005 0.00012 2.09784 A54 2.18190 0.00000 -0.00013 0.00005 -0.00009 2.18181 A55 2.12038 -0.00001 -0.00007 0.00002 -0.00006 2.12033 A56 2.08576 0.00000 0.00005 -0.00005 0.00000 2.08576 A57 2.07704 0.00001 0.00002 0.00003 0.00005 2.07710 A58 2.10749 -0.00000 0.00000 -0.00003 -0.00003 2.10746 A59 2.10325 0.00000 -0.00001 0.00001 0.00000 2.10325 A60 2.07243 0.00000 0.00001 0.00002 0.00003 2.07246 A61 2.09071 -0.00000 -0.00005 0.00002 -0.00003 2.09069 A62 2.10110 0.00000 -0.00001 0.00001 0.00000 2.10110 A63 2.09137 0.00000 0.00005 -0.00003 0.00002 2.09139 A64 2.09284 0.00000 0.00006 -0.00001 0.00005 2.09289 A65 2.09413 -0.00000 -0.00006 0.00002 -0.00004 2.09409 A66 2.09622 -0.00000 -0.00000 -0.00000 -0.00001 2.09621 A67 2.09079 -0.00000 -0.00003 -0.00000 -0.00004 2.09075 A68 2.09059 0.00000 0.00005 -0.00002 0.00002 2.09061 A69 2.10180 0.00000 -0.00001 0.00003 0.00001 2.10182 A70 2.10749 0.00000 -0.00000 -0.00000 -0.00001 2.10748 A71 2.07565 0.00000 -0.00003 0.00006 0.00003 2.07568 A72 2.10004 -0.00000 0.00003 -0.00005 -0.00002 2.10002 A73 3.14131 -0.00000 -0.00018 0.00009 -0.00009 3.14121 A74 3.14187 -0.00001 0.00018 -0.00062 -0.00045 3.14143 D1 -0.01409 -0.00002 0.00013 -0.00060 -0.00047 -0.01456 D2 3.07047 -0.00001 0.00007 -0.00022 -0.00015 3.07032 D3 0.00493 0.00002 -0.00033 0.00077 0.00043 0.00537 D4 3.13808 0.00000 -0.00039 -0.00002 -0.00040 3.13768 D5 -2.98169 -0.00001 0.00196 -0.00067 0.00129 -2.98040 D6 -0.93807 0.00000 0.00221 -0.00055 0.00166 -0.93641 D7 1.20799 0.00000 0.00191 -0.00052 0.00139 1.20938 D8 0.00364 -0.00001 0.00018 -0.00051 -0.00033 0.00331 D9 3.13480 -0.00000 0.00012 -0.00007 0.00004 3.13485 D10 -0.01212 0.00001 -0.00005 0.00019 0.00014 -0.01198 D11 3.13333 0.00001 0.00007 0.00014 0.00021 3.13355 D12 -0.01328 -0.00001 0.00019 -0.00044 -0.00025 -0.01353 D13 -3.03172 -0.00001 0.00024 -0.00054 -0.00030 -3.03201 D14 0.00597 0.00002 -0.00023 0.00060 0.00037 0.00634 D15 -3.12540 0.00000 -0.00017 0.00017 0.00000 -3.12540 D16 0.01691 0.00000 -0.00009 0.00016 0.00007 0.01698 D17 -3.12833 0.00000 -0.00020 0.00021 0.00000 -3.12833 D18 3.02163 0.00000 -0.00019 0.00031 0.00013 3.02175 D19 -0.12361 0.00000 -0.00030 0.00036 0.00006 -0.12355 D20 1.72437 -0.00000 -0.00018 0.00009 -0.00009 1.72427 D21 -0.39318 -0.00001 -0.00024 0.00007 -0.00017 -0.39335 D22 -2.47286 0.00000 -0.00032 0.00027 -0.00005 -2.47291 D23 -1.26750 0.00000 -0.00010 -0.00003 -0.00014 -1.26764 D24 2.89814 -0.00000 -0.00016 -0.00005 -0.00021 2.89793 D25 0.81846 0.00001 -0.00024 0.00015 -0.00009 0.81837 D26 0.01954 0.00001 0.00011 0.00025 0.00037 0.01991 D27 -3.06714 0.00000 0.00018 -0.00011 0.00007 -3.06707 D28 -0.01609 0.00000 -0.00038 0.00035 -0.00003 -0.01612 D29 3.13131 -0.00000 -0.00011 0.00012 0.00001 3.13132 D30 1.18787 -0.00000 0.00007 0.00007 0.00015 1.18802 D31 -0.88553 0.00001 -0.00018 0.00028 0.00010 -0.88543 D32 -2.98523 -0.00001 -0.00021 -0.00002 -0.00022 -2.98545 D33 -3.00483 -0.00000 0.00013 0.00000 0.00014 -3.00469 D34 1.20496 0.00001 -0.00012 0.00021 0.00009 1.20504 D35 -0.89474 -0.00001 -0.00015 -0.00009 -0.00024 -0.89498 D36 -0.91334 -0.00001 0.00003 -0.00001 0.00002 -0.91332 D37 -2.98674 0.00001 -0.00022 0.00020 -0.00003 -2.98677 D38 1.19675 -0.00001 -0.00025 -0.00010 -0.00035 1.19640 D39 -0.08582 0.00000 0.00006 -0.00002 0.00004 -0.08578 D40 -3.10381 -0.00000 0.00040 -0.00058 -0.00018 -3.10398 D41 1.90886 0.00000 0.00010 0.00006 0.00016 1.90902 D42 -1.10913 -0.00000 0.00044 -0.00050 -0.00006 -1.10919 D43 -2.25971 0.00001 0.00040 0.00011 0.00051 -2.25921 D44 1.00548 0.00000 0.00074 -0.00045 0.00029 1.00577 D45 0.20938 0.00000 -0.00013 -0.00031 -0.00044 0.20894 D46 -2.95626 -0.00000 -0.00014 -0.00046 -0.00059 -2.95685 D47 -1.81620 0.00001 0.00008 -0.00032 -0.00024 -1.81645 D48 1.30134 0.00000 0.00007 -0.00047 -0.00040 1.30095 D49 2.37370 -0.00002 -0.00020 -0.00057 -0.00077 2.37293 D50 -0.79194 -0.00002 -0.00021 -0.00072 -0.00093 -0.79286 D51 -3.03929 -0.00001 -0.00013 -0.00015 -0.00027 -3.03957 D52 0.04325 -0.00000 -0.00011 0.00014 0.00003 0.04328 D53 -0.01758 0.00000 -0.00048 0.00044 -0.00004 -0.01762 D54 3.06496 0.00001 -0.00046 0.00073 0.00026 3.06523 D55 -0.00994 -0.00000 0.00065 -0.00042 0.00023 -0.00971 D56 3.06864 0.00000 0.00031 0.00015 0.00047 3.06911 D57 -3.02953 -0.00001 0.00095 -0.00096 -0.00001 -3.02953 D58 0.04905 0.00000 0.00062 -0.00039 0.00023 0.04929 D59 -3.13872 -0.00000 0.00033 -0.00037 -0.00004 -3.13876 D60 -0.03771 -0.00000 -0.00008 -0.00008 -0.00016 -0.03788 D61 0.06035 -0.00001 0.00032 -0.00065 -0.00034 0.06001 D62 -3.12183 -0.00001 -0.00009 -0.00036 -0.00046 -3.12229 D63 -3.12104 0.00000 0.00008 -0.00002 0.00006 -3.12098 D64 0.06100 0.00000 0.00020 0.00009 0.00029 0.06129 D65 0.06158 0.00000 0.00050 -0.00032 0.00019 0.06177 D66 -3.03956 0.00000 0.00062 -0.00020 0.00042 -3.03914 D67 -0.02990 0.00000 -0.00037 0.00037 0.00000 -0.02989 D68 3.06928 -0.00000 -0.00049 0.00025 -0.00024 3.06904 D69 3.05204 0.00000 -0.00054 0.00057 0.00003 3.05207 D70 -0.02501 -0.00000 -0.00019 -0.00002 -0.00022 -0.02523 D71 0.03544 -0.00001 -0.00018 -0.00039 -0.00057 0.03486 D72 3.11500 -0.00000 -0.00026 0.00002 -0.00024 3.11476 D73 -3.08253 -0.00001 -0.00018 -0.00025 -0.00042 -3.08295 D74 -0.00297 0.00000 -0.00025 0.00017 -0.00008 -0.00305 D75 0.00511 -0.00002 0.00049 -0.00082 -0.00034 0.00478 D76 3.14058 -0.00001 0.00020 -0.00058 -0.00038 3.14020 D77 -3.12723 0.00000 0.00054 0.00004 0.00058 -3.12665 D78 0.00824 0.00001 0.00026 0.00028 0.00053 0.00877 D79 -3.09873 0.00002 0.00345 0.00105 0.00450 -3.09423 D80 0.04032 0.00002 0.00332 0.00105 0.00436 0.04468 D81 0.04929 0.00002 0.00375 0.00080 0.00455 0.05384 D82 -3.09485 0.00002 0.00362 0.00080 0.00441 -3.09043 D83 3.14055 -0.00000 -0.00003 -0.00001 -0.00003 3.14052 D84 0.00361 0.00000 0.00029 0.00004 0.00033 0.00394 D85 0.00149 0.00000 0.00010 0.00000 0.00011 0.00159 D86 -3.13545 0.00000 0.00042 0.00005 0.00047 -3.13499 D87 -3.14062 0.00000 0.00002 -0.00000 0.00001 -3.14060 D88 0.00118 0.00000 0.00004 0.00004 0.00008 0.00126 D89 -0.00151 -0.00000 -0.00011 -0.00001 -0.00012 -0.00163 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 -3.14046 0.00000 0.00005 0.00002 0.00007 -3.14038 D93 3.13643 -0.00000 -0.00034 -0.00005 -0.00040 3.13604 D94 -0.00343 -0.00000 -0.00025 -0.00003 -0.00028 -0.00371 D95 -0.00032 0.00000 -0.00003 0.00002 -0.00000 -0.00032 D96 -3.14070 0.00000 0.00003 0.00004 0.00007 -3.14063 D97 3.13956 -0.00000 -0.00012 -0.00001 -0.00012 3.13944 D98 -0.00082 -0.00000 -0.00006 0.00001 -0.00005 -0.00087 D99 0.00030 -0.00000 0.00002 -0.00003 -0.00001 0.00029 D100 -3.14115 -0.00000 0.00000 -0.00005 -0.00005 -3.14120 D101 3.14068 -0.00000 -0.00004 -0.00005 -0.00008 3.14059 D102 -0.00077 -0.00000 -0.00005 -0.00007 -0.00012 -0.00090 D103 0.00062 0.00000 0.00005 0.00002 0.00008 0.00070 D104 -3.14118 0.00000 0.00003 -0.00002 0.00001 -3.14117 D105 -3.14111 0.00000 0.00007 0.00005 0.00011 -3.14100 D106 0.00027 0.00000 0.00005 0.00001 0.00005 0.00032 Item Value Threshold Converged? Maximum Force 0.000078 0.000002 NO RMS Force 0.000014 0.000001 NO Maximum Displacement 0.014323 0.000006 NO RMS Displacement 0.002445 0.000004 NO Predicted change in Energy=-2.654310D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.182231 5.356436 7.776290 2 9 0 0.037707 7.363563 1.075440 3 9 0 2.831239 10.168797 4.824022 4 8 0 2.573173 5.935717 5.054023 5 1 0 1.623358 5.754726 5.050738 6 7 0 4.942617 6.171984 1.646415 7 7 0 4.795436 8.217401 2.633172 8 7 0 4.642549 7.223666 3.551684 9 7 0 1.775834 7.736603 8.787763 10 7 0 0.074898 9.100337 16.077474 11 6 0 4.975571 7.526247 1.517252 12 6 0 4.721249 6.021568 2.941100 13 6 0 4.283355 7.532253 4.914538 14 6 0 2.764724 7.335873 5.158274 15 6 0 1.974139 8.099596 4.049821 16 6 0 1.292200 7.381708 3.065601 17 6 0 0.696386 8.070661 2.017791 18 6 0 0.720673 9.465006 1.942125 19 6 0 1.423969 10.152635 2.908092 20 6 0 2.047666 9.486845 3.928180 21 6 0 2.375150 7.854854 6.484731 22 6 0 2.091211 7.135263 7.628192 23 6 0 1.810220 5.511558 9.418488 24 6 0 1.628690 6.851633 9.787872 25 6 0 1.296003 7.313866 11.138146 26 6 0 1.191284 6.419416 12.213699 27 6 0 0.877306 6.873034 13.483657 28 6 0 0.661445 8.242576 13.701241 29 6 0 0.764960 9.146289 12.631756 30 6 0 1.079385 8.681439 11.366739 31 6 0 0.339306 8.714013 15.006522 32 1 0 5.146446 8.023908 0.572582 33 1 0 4.614976 5.091668 3.480357 34 1 0 1.261296 6.298979 3.068857 35 1 0 0.155659 9.956329 1.151565 36 1 0 2.320645 8.932651 6.596414 37 1 0 1.729917 4.632926 10.044038 38 1 0 1.359876 5.357750 12.065671 39 1 0 0.798974 6.176529 14.311063 40 1 0 0.598065 10.204312 12.802371 41 1 0 1.161926 9.371869 10.534611 42 1 0 4.569109 8.564417 5.108265 43 1 0 4.824180 6.869096 5.594369 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.316346 0.000000 3 F 5.682950 5.452066 0.000000 4 O 2.810540 4.929143 4.247171 0.000000 5 H 2.810623 4.572269 4.581965 0.966911 0.000000 6 N 6.772017 5.079765 5.525361 4.157148 4.772945 7 N 6.439380 5.078538 3.530699 4.000632 4.687374 8 N 5.233260 5.230289 3.684221 2.863242 3.677019 9 N 2.617906 7.914554 4.768720 4.221345 4.232781 10 N 9.347048 15.102278 11.635257 11.737660 11.626682 11 C 7.189324 4.960258 4.745098 4.561803 5.182774 12 C 5.501643 5.217011 4.931231 3.014307 3.757487 13 C 4.163956 5.726487 3.011345 2.343738 3.202146 14 C 3.333388 4.909880 2.853350 1.417038 1.953025 15 C 4.631932 3.624701 2.369726 2.459600 2.573577 16 C 5.204274 2.352620 3.637108 2.772293 2.587954 17 C 6.537206 1.349766 4.103012 4.159209 3.927034 18 C 7.283816 2.373530 3.640761 5.056832 4.923870 19 C 6.875888 3.613759 2.377280 4.869095 4.896151 20 C 5.646799 4.084898 1.371706 3.762206 3.920318 21 C 2.819120 5.913157 2.884493 2.401921 2.651804 22 C 1.787301 6.870776 4.196825 2.880546 2.961087 23 C 1.690938 8.728011 6.621290 4.450906 4.378503 24 C 2.566804 8.871289 6.090116 4.913275 4.862475 25 C 3.989864 10.141194 7.097587 6.367653 6.292425 26 C 4.669315 11.237569 8.447167 7.307841 7.206698 27 C 6.047887 12.446260 9.469381 8.649465 8.539398 28 C 6.763700 12.671722 9.339344 9.151539 9.052395 29 C 6.320379 11.715606 8.140991 8.426116 8.349333 30 C 5.016298 10.427498 6.934578 7.044201 6.982365 31 C 8.182051 13.999633 10.583451 10.571723 10.465362 32 H 8.233795 5.175725 5.294853 5.573651 6.133125 33 H 4.944025 5.647701 5.546566 2.712527 3.443185 34 H 4.888397 2.569868 4.529991 2.407045 2.086900 35 H 8.315827 2.596563 4.548715 6.102366 5.917022 36 H 3.768365 6.176973 2.220391 3.379993 3.602017 37 H 2.422960 9.526578 7.688130 5.225762 5.118870 38 H 4.367501 11.249737 8.817741 7.139282 7.031095 39 H 6.729726 13.310533 10.491532 9.428603 9.306510 40 H 7.160516 12.079104 8.285070 9.064152 8.996547 41 H 4.977254 9.735146 6.002710 6.620846 6.585553 42 H 4.806942 6.183796 2.382230 3.301025 4.071256 43 H 3.745506 6.601177 3.931065 2.496037 3.432582 6 7 8 9 10 6 N 0.000000 7 N 2.275760 0.000000 8 N 2.196844 1.361817 0.000000 9 N 7.967144 6.872274 5.991468 0.000000 10 N 15.508881 14.276285 13.464054 7.608735 0.000000 11 C 1.360808 1.324922 2.083595 7.946250 15.443264 12 C 1.322058 2.218559 1.350572 6.767590 14.269959 13 C 3.600776 2.436449 1.442781 4.618581 12.032504 14 C 4.293135 3.358128 2.473853 3.783078 11.383208 15 C 4.278306 3.159191 2.852333 4.755963 12.217735 16 C 4.099154 3.627401 3.389115 5.753520 13.181213 17 C 4.666194 4.147582 4.317688 6.863623 14.111031 18 C 5.362486 4.317147 4.795352 7.138872 14.154791 19 C 5.460613 3.897114 4.399128 6.366440 13.280059 20 C 4.957368 3.292229 3.463690 5.172310 12.314485 21 C 5.730029 4.563302 3.760620 2.382671 9.942993 22 C 6.696273 5.782221 4.809892 1.343754 8.906032 23 C 8.405546 7.891363 6.735934 2.312968 7.760977 24 C 8.816312 7.942501 6.936267 1.343518 6.857845 25 C 10.232040 9.241049 8.292280 2.435825 5.392545 26 C 11.216113 10.392745 9.358876 3.716681 4.833468 27 C 12.535490 11.614304 10.627515 4.858448 3.511784 28 C 12.958958 11.814933 10.949925 5.063609 2.593507 29 C 12.123407 10.820316 10.058821 4.217270 3.514438 30 C 10.756701 9.502607 8.711850 2.833527 4.834821 31 C 14.357745 13.160680 12.326896 6.456928 1.168801 32 H 2.150415 2.099209 3.125595 8.884411 16.348730 33 H 2.153549 3.243531 2.133369 6.574569 13.977449 34 H 3.948619 4.044788 3.538509 5.919239 13.359613 35 H 6.122182 5.171708 5.775829 8.115643 14.950652 36 H 6.244878 4.726886 4.193119 2.555261 9.744845 37 H 9.121962 8.784463 7.572716 3.348604 7.687601 38 H 11.048072 10.438041 9.313730 4.071442 5.634952 39 H 13.325280 12.510395 11.473177 5.821935 3.491869 40 H 12.632900 11.179371 10.526980 4.857346 3.495535 41 H 10.175113 8.773137 8.092638 2.470315 5.654970 42 H 4.224648 2.509528 2.055712 4.693225 11.866284 43 H 4.010777 3.253834 2.081171 4.499194 11.723038 11 12 13 14 15 11 C 0.000000 12 C 2.087123 0.000000 13 C 3.467095 2.523564 0.000000 14 C 4.263933 3.235930 1.550552 0.000000 15 C 3.968781 3.618573 2.530235 1.561078 0.000000 16 C 3.998187 3.691051 3.519694 2.559240 1.396100 17 C 4.342620 4.609859 4.641915 3.831524 2.400550 18 C 4.695046 5.372134 5.026279 4.365200 2.806761 19 C 4.631006 5.285722 4.366728 3.846439 2.412717 20 C 4.269560 4.486704 3.129159 2.579532 1.394512 21 C 5.616584 4.628438 2.492152 1.476684 2.479817 22 C 6.768750 5.488738 3.510985 2.567948 3.707881 23 C 8.746882 7.119744 5.521338 4.731662 5.962164 24 C 8.947618 7.558519 5.591053 4.791475 5.882344 25 C 10.302714 8.977411 6.906899 6.157637 7.163909 26 C 11.399994 9.929754 8.004815 7.286606 8.371664 27 C 12.665595 11.253728 9.244757 8.549185 9.576260 28 C 12.945052 11.713048 9.530421 8.844669 9.741330 29 C 11.995247 10.923594 8.633635 7.945413 8.729678 30 C 10.654910 9.556646 7.294995 6.572363 7.394350 31 C 14.313146 13.115834 10.899552 10.235718 11.095021 32 H 1.081326 3.130500 4.454125 5.212923 4.707488 33 H 3.148172 1.080188 2.850141 3.357870 4.043011 34 H 4.208266 3.473407 3.749713 2.775087 2.170866 35 H 5.410229 6.287240 6.088841 5.452314 3.892841 36 H 5.901227 5.253439 2.939736 2.194345 2.701700 37 H 9.571397 7.831227 6.421675 5.678682 6.928786 38 H 11.359787 9.746655 8.025827 7.321113 8.494050 39 H 13.525800 12.028479 10.113040 9.433016 10.505821 40 H 12.397116 11.477833 9.107095 8.447164 9.106621 41 H 9.963080 9.030764 6.686758 5.968186 6.658143 42 H 3.760104 3.344523 1.088369 2.183490 2.840815 43 H 4.132511 2.787245 1.092904 2.156251 3.467346 16 17 18 19 20 16 C 0.000000 17 C 1.388364 0.000000 18 C 2.434948 1.396608 0.000000 19 C 2.778526 2.378367 1.378604 0.000000 20 C 2.397160 2.735165 2.388682 1.368523 0.000000 21 C 3.617609 4.776858 5.095601 4.356247 3.050671 22 C 4.638577 5.856374 6.295827 5.641728 4.384282 23 C 6.642664 7.909485 8.527184 8.004627 6.782535 24 C 6.751529 7.920188 8.319252 7.633473 6.438624 25 C 8.072831 9.171323 9.461776 8.706824 7.567724 26 C 9.199124 10.340603 10.723913 10.029227 8.876504 27 C 10.438715 11.529663 11.830038 11.085901 9.975414 28 C 10.689050 11.684767 11.822632 10.987349 9.948996 29 C 9.741820 10.668549 10.694472 9.797789 8.804177 30 C 8.404968 9.376703 9.463931 8.592547 7.544429 31 C 12.052745 13.009557 13.091521 12.231850 11.235899 32 H 4.634951 4.679086 4.851792 4.882921 4.796109 33 H 4.056741 5.135061 6.054572 6.010275 5.109717 34 H 1.083175 2.136052 3.403752 3.860437 3.394011 35 H 3.403517 2.144406 1.088863 2.175438 3.392594 36 H 3.991211 4.934069 4.950325 3.986993 2.738817 37 H 7.513054 8.792431 9.487284 9.026767 7.814424 38 H 9.225088 10.428806 10.943688 10.337132 9.151024 39 H 11.320607 12.438762 12.798861 12.092468 10.969124 40 H 10.161379 10.994058 10.886071 9.928825 9.020386 41 H 7.730707 8.628216 8.604313 7.670858 6.666535 42 H 4.038491 4.979238 5.064184 4.153926 2.932771 43 H 4.374051 5.592347 6.075887 5.436832 4.163871 21 22 23 24 25 21 C 0.000000 22 C 1.380557 0.000000 23 C 3.796988 2.433215 0.000000 24 C 3.531911 2.226789 1.401855 0.000000 25 C 4.807442 3.603336 2.543611 1.465462 0.000000 26 C 6.023545 4.727491 3.003413 2.502553 1.402790 27 C 7.224436 5.985716 4.387429 3.771453 2.423027 28 C 7.427323 6.336583 5.207697 4.264357 2.799039 29 C 6.484322 5.553270 4.962753 3.754884 2.422942 30 C 5.118227 4.170274 3.791826 2.478457 1.403365 31 C 8.803621 7.746056 6.606468 5.689049 4.223744 32 H 6.531628 7.739882 9.782247 9.933297 11.267706 33 H 4.655994 5.267846 6.580605 7.197230 8.636867 34 H 3.915305 4.709105 6.421773 6.751708 8.132934 35 H 6.146949 7.324716 9.530770 9.294878 10.393016 36 H 1.084937 2.085140 4.464136 3.872318 4.929268 37 H 4.844153 3.496932 1.081552 2.235739 2.927934 38 H 6.197839 4.835868 2.689617 2.737209 2.165819 39 H 8.157976 6.873849 5.040048 4.647951 3.407048 40 H 6.970693 6.198441 5.911169 4.624917 3.407557 41 H 4.491634 3.783285 4.070382 2.669659 2.148861 42 H 2.685441 3.812150 5.958980 5.786053 6.973992 43 H 2.786075 3.417075 5.054776 5.272279 6.586298 26 27 28 29 30 26 C 0.000000 27 C 1.384610 0.000000 28 C 2.411933 1.403418 0.000000 29 C 2.791480 2.430235 1.403998 0.000000 30 C 2.417977 2.791506 2.411882 1.383913 0.000000 31 C 3.713611 2.449034 1.424706 2.451033 3.714405 32 H 12.398923 13.647194 13.875327 12.879473 11.553664 33 H 9.473955 10.826331 11.402854 10.724302 9.358519 34 H 9.145903 10.437674 10.825201 9.990123 8.635048 35 H 11.659891 12.732162 12.676242 11.524851 10.335781 36 H 6.256652 7.332077 7.328554 6.236277 4.935568 37 H 2.861661 4.192375 5.248461 5.291302 4.308502 38 H 1.085113 2.130644 3.388969 3.876519 3.407945 39 H 2.147519 1.084369 2.158552 3.411848 3.875855 40 H 3.876065 3.411677 2.158794 1.084609 2.147522 41 H 3.396641 3.875829 3.399018 2.146272 1.084409 42 H 8.154625 9.307919 9.445244 8.450623 7.166614 43 H 7.564104 8.821490 9.216082 8.437279 7.115359 31 32 33 34 35 31 C 0.000000 32 H 15.229034 0.000000 33 H 12.816209 4.163610 0.000000 34 H 12.214349 4.929621 3.588050 0.000000 35 H 13.911754 5.383069 6.998122 4.274886 0.000000 36 H 8.643115 6.715468 5.452239 4.527925 5.948231 37 H 6.573837 10.624495 7.184421 7.186688 10.482985 38 H 4.577627 12.391029 9.185537 9.046452 11.904401 39 H 2.670914 14.527875 11.534425 11.252374 13.706681 40 H 2.673244 13.229122 11.365502 10.508701 11.661839 41 H 4.594286 10.813668 8.944617 8.074033 9.454931 42 H 10.765180 4.604116 3.835645 4.498113 6.088631 43 H 10.588033 5.162924 2.769848 4.404246 7.145949 36 37 38 39 40 36 H 0.000000 37 H 5.542807 0.000000 38 H 6.604223 2.179290 0.000000 39 H 8.332316 4.632156 2.454953 0.000000 40 H 6.564930 6.319006 4.961073 4.305758 0.000000 41 H 4.128552 4.798006 4.300753 4.960193 2.480652 42 H 2.721354 6.919500 8.305865 10.227776 8.812361 43 H 3.395591 5.862975 7.494219 9.626146 8.996611 41 42 43 41 H 0.000000 42 H 6.458026 0.000000 43 H 6.639425 1.781985 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): 0.3450637 0.0570199 0.0542950 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 2809.4828171342 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ 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-31113.chk" B after Tr= -0.004266 0.002116 -0.001044 Rot= 1.000000 -0.000032 0.000007 0.000149 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= 37002432. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 3289. Iteration 1 A*A^-1 deviation from orthogonality is 3.33D-15 for 3395 688. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 3289. Iteration 1 A^-1*A deviation from orthogonality is 2.55D-15 for 2901 227. Error on total polarization charges = 0.00899 SCF Done: E(RM06L) = -1754.61474958 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 0.000006655 0.000004580 0.000013126 2 9 -0.000002036 -0.000006610 -0.000013887 3 9 -0.000030202 -0.000032070 -0.000028995 4 8 0.000061583 0.000033157 -0.000040706 5 1 -0.000044113 -0.000004006 0.000006548 6 7 0.000016150 -0.000004917 -0.000001374 7 7 0.000011358 0.000017547 0.000011062 8 7 0.000009291 -0.000002577 -0.000044709 9 7 0.000010853 0.000007609 0.000005997 10 7 0.000011205 0.000001486 -0.000014316 11 6 -0.000028362 -0.000014340 0.000037761 12 6 -0.000002208 0.000012877 0.000015302 13 6 -0.000041023 0.000001925 -0.000004520 14 6 -0.000020288 -0.000070496 0.000039866 15 6 0.000006956 0.000054272 -0.000035030 16 6 -0.000000885 -0.000006463 -0.000006765 17 6 0.000009158 0.000028061 0.000031340 18 6 0.000004787 -0.000030181 0.000008555 19 6 -0.000019902 -0.000002630 -0.000042131 20 6 0.000060290 -0.000003979 0.000083179 21 6 0.000026464 0.000005938 -0.000025147 22 6 -0.000019384 -0.000016450 0.000016134 23 6 -0.000013186 0.000009320 -0.000016367 24 6 0.000005728 0.000005339 0.000013728 25 6 -0.000001586 0.000009876 -0.000008177 26 6 -0.000000854 0.000024042 0.000003162 27 6 -0.000000929 0.000023104 -0.000023740 28 6 0.000011896 0.000004045 -0.000021535 29 6 0.000001854 -0.000021688 0.000009290 30 6 -0.000010379 -0.000023366 -0.000002361 31 6 -0.000030881 0.000006977 0.000029743 32 1 0.000006098 0.000003570 -0.000011563 33 1 -0.000004340 -0.000026372 0.000008703 34 1 -0.000000436 -0.000015383 -0.000007755 35 1 -0.000000255 0.000013332 -0.000013064 36 1 0.000000800 0.000020957 0.000006482 37 1 -0.000005387 -0.000013776 0.000013420 38 1 0.000004719 -0.000022840 -0.000005969 39 1 -0.000003552 -0.000010154 0.000015109 40 1 -0.000005207 0.000020126 0.000003108 41 1 0.000000372 0.000013938 -0.000011143 42 1 0.000002381 0.000025410 0.000007004 43 1 0.000016797 -0.000019192 0.000000636 ------------------------------------------------------------------- Cartesian Forces: Max 0.000083179 RMS 0.000021728 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000055508 RMS 0.000012629 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= -2.84D-07 DEPred=-2.65D-07 R= 1.07D+00 Trust test= 1.07D+00 RLast= 9.73D-03 DXMaxT set to 3.56D-01 ITU= 0 0 1 1 1 0 1 0 -1 1 0 Eigenvalues --- 0.00225 0.00571 0.00978 0.01105 0.01182 Eigenvalues --- 0.01369 0.01530 0.01566 0.01680 0.01772 Eigenvalues --- 0.01799 0.01816 0.01829 0.02002 0.02045 Eigenvalues --- 0.02049 0.02121 0.02125 0.02131 0.02162 Eigenvalues --- 0.02170 0.02172 0.02179 0.02195 0.02207 Eigenvalues --- 0.02213 0.02236 0.02281 0.02306 0.02318 Eigenvalues --- 0.02363 0.02447 0.02478 0.02484 0.03617 Eigenvalues --- 0.04239 0.05147 0.05504 0.07087 0.07192 Eigenvalues --- 0.08337 0.08531 0.09310 0.12630 0.13945 Eigenvalues --- 0.15810 0.15924 0.15996 0.16000 0.16000 Eigenvalues --- 0.16002 0.16004 0.16009 0.16079 0.16109 Eigenvalues --- 0.16396 0.17479 0.20728 0.22044 0.22567 Eigenvalues --- 0.22794 0.22991 0.23455 0.23638 0.23668 Eigenvalues --- 0.23958 0.24071 0.24825 0.24919 0.24980 Eigenvalues --- 0.24999 0.25171 0.25343 0.25988 0.26103 Eigenvalues --- 0.26482 0.26662 0.28266 0.32743 0.34184 Eigenvalues --- 0.34289 0.34433 0.34837 0.34981 0.35051 Eigenvalues --- 0.35140 0.35171 0.35265 0.35430 0.35479 Eigenvalues --- 0.35604 0.36156 0.36302 0.37301 0.38047 Eigenvalues --- 0.40193 0.41331 0.41459 0.42150 0.42286 Eigenvalues --- 0.43485 0.44135 0.44789 0.45167 0.45738 Eigenvalues --- 0.46150 0.46505 0.46702 0.46996 0.48548 Eigenvalues --- 0.48804 0.49383 0.50954 0.51227 0.52597 Eigenvalues --- 0.53185 0.53776 0.54739 0.55947 0.58156 Eigenvalues --- 0.58775 0.65815 1.22584 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 11 10 9 8 7 6 5 4 RFO step: Lambda=-2.54694137D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.23832 0.20153 -0.22786 -0.15005 -0.03843 RFO-DIIS coefs: -0.01722 -0.01064 0.00434 Iteration 1 RMS(Cart)= 0.00157356 RMS(Int)= 0.00000101 Iteration 2 RMS(Cart)= 0.00000168 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 3.37751 -0.00000 0.00006 -0.00005 0.00001 3.37752 R2 3.19541 -0.00000 -0.00002 -0.00003 -0.00005 3.19536 R3 2.55069 0.00001 -0.00007 0.00006 -0.00001 2.55068 R4 2.59215 -0.00005 0.00003 -0.00004 -0.00002 2.59213 R5 1.82720 0.00004 -0.00009 0.00009 0.00000 1.82720 R6 2.67781 -0.00003 0.00022 -0.00016 0.00006 2.67788 R7 2.57155 0.00000 0.00003 -0.00001 0.00002 2.57158 R8 2.49833 -0.00001 -0.00004 0.00004 0.00001 2.49833 R9 2.57346 -0.00001 0.00002 -0.00001 0.00001 2.57347 R10 2.50374 -0.00001 -0.00001 0.00000 -0.00001 2.50373 R11 2.55221 -0.00001 0.00002 -0.00004 -0.00002 2.55219 R12 2.72646 -0.00001 -0.00003 0.00002 -0.00001 2.72645 R13 2.53933 0.00000 -0.00001 0.00002 0.00001 2.53933 R14 2.53888 -0.00001 0.00003 -0.00004 -0.00001 2.53888 R15 2.20871 -0.00002 0.00001 -0.00001 -0.00000 2.20871 R16 2.04341 0.00001 -0.00006 0.00007 0.00001 2.04342 R17 2.04126 0.00003 -0.00007 0.00009 0.00002 2.04128 R18 2.93012 -0.00003 -0.00006 -0.00002 -0.00008 2.93004 R19 2.05672 0.00003 -0.00006 0.00008 0.00002 2.05674 R20 2.06529 0.00002 -0.00007 0.00007 0.00000 2.06529 R21 2.95001 0.00001 -0.00014 0.00005 -0.00009 2.94993 R22 2.79053 0.00001 0.00003 0.00001 0.00004 2.79057 R23 2.63825 0.00001 -0.00003 0.00004 0.00000 2.63825 R24 2.63525 -0.00003 0.00011 -0.00009 0.00003 2.63527 R25 2.62363 -0.00001 0.00002 -0.00002 0.00000 2.62363 R26 2.04690 0.00001 -0.00004 0.00005 0.00002 2.04692 R27 2.63921 -0.00002 0.00008 -0.00008 -0.00001 2.63920 R28 2.60518 -0.00001 -0.00001 0.00002 0.00001 2.60520 R29 2.05765 0.00002 -0.00005 0.00006 0.00001 2.05766 R30 2.58613 0.00004 -0.00010 0.00011 0.00000 2.58614 R31 2.60887 0.00002 -0.00002 0.00003 0.00001 2.60889 R32 2.05023 0.00002 -0.00005 0.00006 0.00002 2.05025 R33 2.64912 0.00000 -0.00004 0.00004 -0.00000 2.64912 R34 2.04384 0.00002 -0.00006 0.00007 0.00001 2.04385 R35 2.76932 -0.00002 0.00002 -0.00006 -0.00003 2.76929 R36 2.65089 -0.00001 0.00001 -0.00002 -0.00001 2.65088 R37 2.65198 -0.00001 0.00002 -0.00003 -0.00001 2.65197 R38 2.61653 -0.00000 -0.00000 0.00001 0.00001 2.61654 R39 2.05057 0.00003 -0.00007 0.00008 0.00002 2.05059 R40 2.65208 -0.00000 0.00002 -0.00002 0.00000 2.65208 R41 2.04916 0.00002 -0.00006 0.00007 0.00000 2.04917 R42 2.65317 -0.00001 0.00003 -0.00003 -0.00000 2.65317 R43 2.69230 0.00002 -0.00005 0.00006 0.00001 2.69231 R44 2.61522 0.00001 -0.00003 0.00003 0.00001 2.61522 R45 2.04961 0.00002 -0.00006 0.00006 0.00001 2.04962 R46 2.04924 0.00002 -0.00005 0.00006 0.00001 2.04924 A1 1.54876 0.00000 -0.00002 0.00001 -0.00000 1.54876 A2 1.89441 -0.00001 0.00003 -0.00006 -0.00003 1.89438 A3 1.78261 -0.00001 -0.00005 0.00005 0.00001 1.78261 A4 1.77489 -0.00002 -0.00004 0.00002 -0.00003 1.77487 A5 1.91561 0.00003 0.00000 0.00004 0.00004 1.91565 A6 2.10480 -0.00001 -0.00004 0.00004 -0.00001 2.10480 A7 2.25483 -0.00002 0.00005 -0.00008 -0.00004 2.25479 A8 1.95336 0.00000 -0.00002 0.00000 -0.00002 1.95334 A9 2.02185 0.00002 0.00006 -0.00005 0.00001 2.02186 A10 2.14691 -0.00001 -0.00002 0.00001 -0.00001 2.14690 A11 2.11439 -0.00001 -0.00004 0.00004 -0.00000 2.11439 A12 1.92967 -0.00001 0.00003 -0.00006 -0.00003 1.92965 A13 2.21844 0.00000 0.00004 0.00000 0.00004 2.21848 A14 2.13507 0.00001 -0.00007 0.00006 -0.00001 2.13506 A15 1.94468 -0.00002 -0.00006 -0.00001 -0.00006 1.94461 A16 1.88138 0.00001 0.00002 0.00002 0.00004 1.88141 A17 1.91198 -0.00001 0.00010 -0.00012 -0.00003 1.91195 A18 1.92760 -0.00000 0.00006 -0.00003 0.00002 1.92762 A19 1.88602 0.00001 -0.00005 0.00008 0.00003 1.88606 A20 1.91219 0.00000 -0.00006 0.00006 -0.00000 1.91219 A21 1.81932 0.00000 -0.00006 0.00003 -0.00003 1.81929 A22 1.94196 -0.00001 0.00004 -0.00007 -0.00002 1.94194 A23 1.95809 0.00003 -0.00022 0.00036 0.00013 1.95823 A24 1.89909 -0.00001 0.00019 -0.00021 -0.00002 1.89907 A25 1.93379 -0.00002 0.00011 -0.00015 -0.00004 1.93375 A26 1.90951 0.00000 -0.00005 0.00003 -0.00002 1.90949 A27 2.09022 0.00001 0.00013 -0.00007 0.00006 2.09028 A28 2.11989 -0.00002 -0.00004 0.00002 -0.00003 2.11986 A29 2.06666 0.00002 -0.00009 0.00005 -0.00004 2.06662 A30 2.07888 -0.00001 0.00008 -0.00006 0.00001 2.07890 A31 2.12447 0.00001 -0.00002 0.00006 0.00004 2.12451 A32 2.07837 -0.00000 -0.00006 0.00000 -0.00005 2.07831 A33 2.06732 -0.00000 -0.00001 -0.00000 -0.00001 2.06730 A34 2.08711 -0.00001 0.00006 -0.00005 0.00002 2.08713 A35 2.12805 0.00001 -0.00006 0.00006 -0.00000 2.12804 A36 2.05883 -0.00000 -0.00001 0.00003 0.00002 2.05885 A37 2.07237 0.00001 -0.00006 0.00004 -0.00002 2.07235 A38 2.15122 -0.00001 0.00007 -0.00006 0.00000 2.15122 A39 2.10845 0.00001 0.00003 -0.00007 -0.00004 2.10841 A40 2.05750 -0.00000 -0.00005 0.00000 -0.00004 2.05746 A41 2.10050 0.00002 0.00001 -0.00001 0.00000 2.10050 A42 2.12346 -0.00002 0.00003 0.00001 0.00004 2.12350 A43 2.23327 0.00006 -0.00002 0.00017 0.00015 2.23342 A44 2.04301 -0.00002 0.00000 -0.00006 -0.00006 2.04295 A45 2.00668 -0.00003 0.00002 -0.00011 -0.00009 2.00659 A46 1.96691 -0.00000 0.00000 -0.00000 0.00000 1.96691 A47 2.18575 0.00003 -0.00002 0.00009 0.00006 2.18581 A48 2.12910 -0.00003 0.00002 -0.00010 -0.00008 2.12902 A49 1.95205 -0.00000 0.00002 -0.00001 0.00001 1.95206 A50 2.09846 0.00000 0.00005 0.00000 0.00005 2.09851 A51 2.23263 -0.00000 -0.00007 0.00001 -0.00006 2.23257 A52 2.00351 0.00000 0.00001 -0.00001 0.00001 2.00352 A53 2.09784 -0.00001 0.00006 -0.00003 0.00003 2.09788 A54 2.18181 0.00000 -0.00007 0.00003 -0.00004 2.18177 A55 2.12033 -0.00001 -0.00004 -0.00002 -0.00006 2.12027 A56 2.08576 0.00001 0.00002 0.00001 0.00003 2.08578 A57 2.07710 0.00000 0.00002 0.00001 0.00003 2.07713 A58 2.10746 -0.00000 -0.00001 -0.00001 -0.00002 2.10743 A59 2.10325 -0.00000 -0.00000 -0.00001 -0.00001 2.10324 A60 2.07246 0.00000 0.00001 0.00002 0.00003 2.07250 A61 2.09069 0.00000 -0.00002 0.00002 0.00000 2.09069 A62 2.10110 -0.00000 -0.00000 -0.00001 -0.00001 2.10109 A63 2.09139 -0.00000 0.00003 -0.00002 0.00001 2.09140 A64 2.09289 -0.00000 0.00004 -0.00002 0.00002 2.09291 A65 2.09409 0.00000 -0.00003 0.00002 -0.00002 2.09407 A66 2.09621 0.00000 -0.00000 0.00000 -0.00000 2.09621 A67 2.09075 0.00000 -0.00002 0.00001 -0.00002 2.09074 A68 2.09061 -0.00000 0.00003 -0.00002 0.00001 2.09062 A69 2.10182 0.00000 -0.00000 0.00001 0.00001 2.10183 A70 2.10748 -0.00000 -0.00000 -0.00000 -0.00001 2.10748 A71 2.07568 0.00000 0.00000 0.00002 0.00002 2.07571 A72 2.10002 -0.00000 0.00000 -0.00002 -0.00002 2.10000 A73 3.14121 0.00001 -0.00000 0.00003 0.00003 3.14124 A74 3.14143 0.00002 -0.00002 0.00074 0.00073 3.14215 D1 -0.01456 0.00000 0.00023 -0.00009 0.00014 -0.01442 D2 3.07032 -0.00000 0.00020 -0.00025 -0.00005 3.07027 D3 0.00537 -0.00000 -0.00031 0.00015 -0.00016 0.00521 D4 3.13768 -0.00000 -0.00033 0.00001 -0.00032 3.13736 D5 -2.98040 0.00000 0.00099 -0.00035 0.00065 -2.97975 D6 -0.93641 -0.00002 0.00121 -0.00062 0.00059 -0.93582 D7 1.20938 0.00000 0.00102 -0.00037 0.00065 1.21003 D8 0.00331 0.00001 0.00009 0.00014 0.00023 0.00354 D9 3.13485 -0.00000 0.00004 -0.00007 -0.00003 3.13482 D10 -0.01198 -0.00001 -0.00004 -0.00009 -0.00013 -0.01211 D11 3.13355 -0.00001 0.00006 -0.00015 -0.00010 3.13345 D12 -0.01353 0.00000 0.00006 0.00007 0.00013 -0.01340 D13 -3.03201 0.00001 0.00004 0.00013 0.00017 -3.03184 D14 0.00634 -0.00001 -0.00010 -0.00013 -0.00023 0.00611 D15 -3.12540 0.00000 -0.00005 0.00008 0.00002 -3.12538 D16 0.01698 0.00000 -0.00001 0.00001 -0.00000 0.01697 D17 -3.12833 0.00000 -0.00011 0.00007 -0.00003 -3.12836 D18 3.02175 -0.00000 0.00000 -0.00004 -0.00004 3.02172 D19 -0.12355 -0.00000 -0.00009 0.00002 -0.00006 -0.12362 D20 1.72427 -0.00001 -0.00006 -0.00006 -0.00012 1.72416 D21 -0.39335 0.00000 -0.00010 -0.00003 -0.00013 -0.39348 D22 -2.47291 -0.00000 -0.00009 -0.00004 -0.00013 -2.47304 D23 -1.26764 -0.00000 -0.00008 -0.00000 -0.00009 -1.26772 D24 2.89793 0.00000 -0.00013 0.00003 -0.00010 2.89783 D25 0.81837 -0.00000 -0.00011 0.00001 -0.00010 0.81827 D26 0.01991 -0.00000 -0.00008 0.00000 -0.00007 0.01983 D27 -3.06707 0.00000 -0.00005 0.00015 0.00010 -3.06698 D28 -0.01612 0.00000 -0.00017 0.00012 -0.00005 -0.01617 D29 3.13132 0.00000 0.00002 0.00011 0.00014 3.13146 D30 1.18802 -0.00002 0.00023 -0.00019 0.00004 1.18806 D31 -0.88543 -0.00000 0.00012 -0.00003 0.00009 -0.88533 D32 -2.98545 0.00001 -0.00001 0.00017 0.00016 -2.98530 D33 -3.00469 -0.00002 0.00025 -0.00019 0.00006 -3.00463 D34 1.20504 -0.00000 0.00014 -0.00003 0.00011 1.20516 D35 -0.89498 0.00001 0.00001 0.00017 0.00018 -0.89480 D36 -0.91332 -0.00001 0.00018 -0.00009 0.00009 -0.91323 D37 -2.98677 0.00001 0.00007 0.00008 0.00014 -2.98662 D38 1.19640 0.00002 -0.00006 0.00027 0.00021 1.19660 D39 -0.08578 0.00001 -0.00000 -0.00000 -0.00001 -0.08578 D40 -3.10398 0.00001 0.00003 0.00000 0.00004 -3.10395 D41 1.90902 0.00000 0.00006 -0.00013 -0.00007 1.90895 D42 -1.10919 0.00000 0.00010 -0.00013 -0.00003 -1.10921 D43 -2.25921 -0.00002 0.00029 -0.00043 -0.00015 -2.25935 D44 1.00577 -0.00002 0.00032 -0.00043 -0.00010 1.00567 D45 0.20894 0.00000 -0.00016 0.00016 0.00000 0.20894 D46 -2.95685 0.00000 -0.00021 0.00009 -0.00012 -2.95697 D47 -1.81645 -0.00001 -0.00002 0.00000 -0.00001 -1.81646 D48 1.30095 -0.00001 -0.00007 -0.00007 -0.00014 1.30081 D49 2.37293 0.00002 -0.00030 0.00035 0.00005 2.37298 D50 -0.79286 0.00001 -0.00035 0.00027 -0.00007 -0.79294 D51 -3.03957 0.00000 -0.00013 0.00009 -0.00005 -3.03962 D52 0.04328 -0.00000 -0.00003 0.00002 -0.00002 0.04326 D53 -0.01762 -0.00000 -0.00017 0.00008 -0.00009 -0.01771 D54 3.06523 -0.00000 -0.00007 0.00001 -0.00006 3.06517 D55 -0.00971 -0.00000 0.00028 -0.00020 0.00009 -0.00962 D56 3.06911 -0.00000 0.00025 -0.00019 0.00005 3.06916 D57 -3.02953 -0.00000 0.00031 -0.00018 0.00012 -3.02941 D58 0.04929 -0.00000 0.00027 -0.00018 0.00009 0.04938 D59 -3.13876 -0.00000 0.00009 -0.00019 -0.00010 -3.13886 D60 -0.03788 0.00000 -0.00007 0.00009 0.00002 -0.03786 D61 0.06001 -0.00000 -0.00001 -0.00013 -0.00014 0.05987 D62 -3.12229 0.00000 -0.00017 0.00016 -0.00001 -3.12230 D63 -3.12098 0.00000 0.00005 0.00012 0.00018 -3.12080 D64 0.06129 0.00000 0.00015 0.00001 0.00016 0.06145 D65 0.06177 -0.00000 0.00022 -0.00017 0.00005 0.06182 D66 -3.03914 -0.00001 0.00032 -0.00028 0.00003 -3.03911 D67 -0.02989 -0.00000 -0.00012 0.00007 -0.00005 -0.02995 D68 3.06904 0.00000 -0.00023 0.00020 -0.00003 3.06901 D69 3.05207 0.00000 -0.00016 0.00011 -0.00006 3.05201 D70 -0.02523 0.00000 -0.00013 0.00011 -0.00002 -0.02525 D71 0.03486 0.00001 -0.00016 0.00017 0.00001 0.03487 D72 3.11476 -0.00000 -0.00019 0.00000 -0.00019 3.11457 D73 -3.08295 0.00001 -0.00011 0.00024 0.00013 -3.08283 D74 -0.00305 0.00000 -0.00014 0.00007 -0.00007 -0.00312 D75 0.00478 0.00000 0.00035 -0.00019 0.00016 0.00494 D76 3.14020 0.00000 0.00014 -0.00018 -0.00004 3.14016 D77 -3.12665 0.00000 0.00037 -0.00004 0.00034 -3.12632 D78 0.00877 -0.00000 0.00017 -0.00003 0.00014 0.00891 D79 -3.09423 0.00001 0.00235 0.00023 0.00258 -3.09165 D80 0.04468 0.00001 0.00227 0.00028 0.00255 0.04723 D81 0.05384 0.00001 0.00256 0.00023 0.00279 0.05663 D82 -3.09043 0.00001 0.00248 0.00027 0.00275 -3.08768 D83 3.14052 0.00000 -0.00002 0.00002 -0.00000 3.14052 D84 0.00394 0.00000 0.00019 0.00002 0.00021 0.00415 D85 0.00159 -0.00000 0.00006 -0.00002 0.00003 0.00163 D86 -3.13499 0.00000 0.00026 -0.00002 0.00025 -3.13474 D87 -3.14060 -0.00000 0.00001 -0.00001 -0.00000 -3.14061 D88 0.00126 -0.00000 0.00003 -0.00003 0.00000 0.00126 D89 -0.00163 0.00000 -0.00007 0.00003 -0.00004 -0.00167 D90 3.14023 0.00000 -0.00004 0.00001 -0.00003 3.14020 D91 -0.00063 0.00000 -0.00002 0.00001 -0.00001 -0.00064 D92 -3.14038 0.00000 0.00004 0.00001 0.00005 -3.14033 D93 3.13604 -0.00000 -0.00022 0.00001 -0.00022 3.13582 D94 -0.00371 -0.00000 -0.00016 0.00001 -0.00015 -0.00387 D95 -0.00032 -0.00000 -0.00001 -0.00001 -0.00002 -0.00034 D96 -3.14063 -0.00000 0.00003 -0.00003 -0.00000 -3.14063 D97 3.13944 -0.00000 -0.00007 -0.00001 -0.00008 3.13936 D98 -0.00087 -0.00000 -0.00003 -0.00003 -0.00006 -0.00093 D99 0.00029 0.00000 0.00000 0.00001 0.00001 0.00030 D100 -3.14120 -0.00000 -0.00001 -0.00001 -0.00003 -3.14123 D101 3.14059 0.00000 -0.00004 0.00003 -0.00000 3.14059 D102 -0.00090 0.00000 -0.00005 0.00001 -0.00004 -0.00094 D103 0.00070 -0.00000 0.00004 -0.00002 0.00002 0.00071 D104 -3.14117 -0.00000 0.00001 -0.00001 0.00001 -3.14116 D105 -3.14100 0.00000 0.00005 0.00000 0.00005 -3.14094 D106 0.00032 0.00000 0.00003 0.00002 0.00005 0.00037 Item Value Threshold Converged? Maximum Force 0.000056 0.000002 NO RMS Force 0.000013 0.000001 NO Maximum Displacement 0.009180 0.000006 NO RMS Displacement 0.001574 0.000004 NO Predicted change in Energy=-1.183988D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.181274 5.356023 7.776416 2 9 0 0.038264 7.364909 1.074991 3 9 0 2.832118 10.168328 4.824629 4 8 0 2.572750 5.935341 5.053583 5 1 0 1.622876 5.754666 5.049584 6 7 0 4.942199 6.171875 1.646221 7 7 0 4.795508 8.217098 2.633477 8 7 0 4.642436 7.223149 3.551733 9 7 0 1.775851 7.736423 8.787756 10 7 0 0.075718 9.100788 16.077555 11 6 0 4.975278 7.526176 1.517363 12 6 0 4.720845 6.021179 2.940880 13 6 0 4.283317 7.531457 4.914666 14 6 0 2.764652 7.335453 5.158223 15 6 0 1.974426 8.099609 4.049876 16 6 0 1.292426 7.382190 3.065354 17 6 0 0.696890 8.071594 2.017681 18 6 0 0.721531 9.465953 1.942426 19 6 0 1.424945 10.153149 2.908624 20 6 0 2.048365 9.486882 3.928574 21 6 0 2.375145 7.854374 6.484746 22 6 0 2.090885 7.134877 7.628195 23 6 0 1.809273 5.511387 9.418569 24 6 0 1.628406 6.851562 9.787912 25 6 0 1.295854 7.313931 11.138153 26 6 0 1.193863 6.419867 12.214282 27 6 0 0.879971 6.873571 13.484233 28 6 0 0.661460 8.242791 13.701202 29 6 0 0.762263 9.146118 12.631132 30 6 0 1.076633 8.681188 11.366128 31 6 0 0.339397 8.714295 15.006484 32 1 0 5.146204 8.024026 0.572799 33 1 0 4.614410 5.091179 3.479950 34 1 0 1.261216 6.299460 3.068250 35 1 0 0.156686 9.957629 1.151957 36 1 0 2.321086 8.932190 6.596547 37 1 0 1.728336 4.632833 10.044154 38 1 0 1.364734 5.358488 12.066733 39 1 0 0.803801 6.177383 14.312111 40 1 0 0.593296 10.203892 12.801278 41 1 0 1.157097 9.371324 10.533548 42 1 0 4.569389 8.563480 5.108736 43 1 0 4.823929 6.867915 5.594291 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.316913 0.000000 3 F 5.682862 5.452024 0.000000 4 O 2.811170 4.929146 4.247102 0.000000 5 H 2.811821 4.571791 4.581843 0.966913 0.000000 6 N 6.772562 5.079194 5.525066 4.156964 4.772299 7 N 6.439704 5.078038 3.530347 4.000498 4.686868 8 N 5.233681 5.229986 3.683965 2.863146 3.676648 9 N 2.617916 7.914795 4.768253 4.221729 4.233757 10 N 9.346953 15.102702 11.634677 11.738108 11.627828 11 C 7.189698 4.959416 4.744693 4.561551 5.182030 12 C 5.502205 5.216677 4.930988 3.014166 3.757003 13 C 4.164218 5.726371 3.011175 2.343699 3.202052 14 C 3.333678 4.909872 2.853246 1.417071 1.953034 15 C 4.632186 3.624700 2.369700 2.459569 2.573278 16 C 5.204757 2.352609 3.637068 2.772301 2.587508 17 C 6.537641 1.349762 4.102981 4.159222 3.926581 18 C 7.284079 2.373537 3.640743 5.056830 4.923465 19 C 6.876034 3.613775 2.377276 4.869108 4.895869 20 C 5.646906 4.084876 1.371697 3.762189 3.920094 21 C 2.819176 5.913209 2.884301 2.402075 2.652240 22 C 1.787306 6.871001 4.196574 2.880921 2.961968 23 C 1.690914 8.728535 6.620996 4.451486 4.379721 24 C 2.566791 8.871701 6.089666 4.913768 4.863637 25 C 3.989818 10.141566 7.097061 6.368121 6.293562 26 C 4.669197 11.238876 8.446408 7.308331 7.208290 27 C 6.047770 12.447457 9.468634 8.649950 8.540912 28 C 6.763605 12.672026 9.338789 9.151976 9.053484 29 C 6.320339 11.715003 8.140682 8.426518 8.349999 30 C 5.016272 10.426807 6.934300 7.044591 6.982954 31 C 8.181955 13.999930 10.582913 10.572166 10.466451 32 H 8.234146 5.174716 5.294440 5.573392 6.132328 33 H 4.944685 5.647547 5.546366 2.712436 3.442853 34 H 4.889111 2.569801 4.529982 2.407125 2.086452 35 H 8.316080 2.596564 4.548720 6.102365 5.916596 36 H 3.768369 6.176992 2.220109 3.380115 3.602395 37 H 2.422972 9.527144 7.687879 5.226410 5.120094 38 H 4.367330 11.251829 8.816793 7.139771 7.033063 39 H 6.729590 13.312311 10.490664 9.429110 9.308275 40 H 7.160499 12.077818 8.284957 9.064521 8.996911 41 H 4.977285 9.733540 6.002722 6.621184 6.585669 42 H 4.807015 6.183750 2.382092 3.301018 4.071225 43 H 3.745813 6.601035 3.930956 2.495970 3.432604 6 7 8 9 10 6 N 0.000000 7 N 2.275770 0.000000 8 N 2.196818 1.361822 0.000000 9 N 7.967125 6.872010 5.991385 0.000000 10 N 15.508854 14.275873 13.463901 7.608752 0.000000 11 C 1.360820 1.324915 2.083572 7.946015 15.442936 12 C 1.322062 2.218587 1.350563 6.767644 14.270018 13 C 3.600739 2.436445 1.442777 4.618466 12.032322 14 C 4.292992 3.357978 2.473761 3.783122 11.383259 15 C 4.278012 3.158875 2.852123 4.755927 12.217713 16 C 4.098736 3.627006 3.388868 5.753700 13.181476 17 C 4.665786 4.147173 4.317465 6.863702 14.111171 18 C 5.362157 4.316767 4.795158 7.138726 14.154585 19 C 5.460336 3.896754 4.398947 6.366152 13.279632 20 C 4.957084 3.291872 3.463481 5.172042 12.314144 21 C 5.729912 4.563113 3.760534 2.382629 9.942982 22 C 6.696370 5.782162 4.809963 1.343758 8.906030 23 C 8.406001 7.891510 6.736223 2.312970 7.760871 24 C 8.816480 7.942365 6.936308 1.343515 6.857803 25 C 10.232150 9.240823 8.292263 2.435829 5.392521 26 C 11.215856 10.392002 9.358294 3.716600 4.833473 27 C 12.535254 11.613587 10.626989 4.858396 3.511785 28 C 12.959011 11.814633 10.949865 5.063618 2.593512 29 C 12.123789 10.820502 10.059276 4.217362 3.514431 30 C 10.757129 9.502873 8.712381 2.833635 4.834815 31 C 14.357796 13.160374 12.326840 6.456951 1.168801 32 H 2.150423 2.099205 3.125578 8.884116 16.348294 33 H 2.153581 3.243560 2.133362 6.574766 13.977709 34 H 3.948174 4.044451 3.538305 5.919667 13.360197 35 H 6.121876 5.171365 5.775661 8.115471 14.950391 36 H 6.244621 4.726526 4.192896 2.555100 9.744722 37 H 9.122655 8.784795 7.573192 3.348592 7.687372 38 H 11.047485 10.436867 9.312653 4.071276 5.634985 39 H 13.324831 12.509383 11.472335 5.821855 3.491875 40 H 12.633503 11.179898 10.527794 4.857489 3.495528 41 H 10.175856 8.773904 8.093700 2.470536 5.654960 42 H 4.224662 2.509585 2.055743 4.692874 11.865781 43 H 4.010699 3.253847 2.081146 4.499257 11.723057 11 12 13 14 15 11 C 0.000000 12 C 2.087140 0.000000 13 C 3.467060 2.523529 0.000000 14 C 4.263696 3.235833 1.550510 0.000000 15 C 3.968319 3.618364 2.530146 1.561033 0.000000 16 C 3.997550 3.690785 3.519611 2.559244 1.396100 17 C 4.341935 4.609632 4.641845 3.831520 2.400562 18 C 4.694441 5.371954 5.026212 4.365171 2.806775 19 C 4.630492 5.285562 4.366665 3.846416 2.412760 20 C 4.269090 4.486511 3.129069 2.579486 1.394527 21 C 5.616342 4.628380 2.492097 1.476705 2.479780 22 C 6.768686 5.488892 3.511022 2.568065 3.707916 23 C 8.747114 7.120224 5.521478 4.731862 5.962301 24 C 8.947549 7.558741 5.591005 4.791579 5.882381 25 C 10.302563 8.977586 6.906812 6.157710 7.163897 26 C 11.399434 9.929478 8.004046 7.286539 8.371878 27 C 12.665047 11.253496 9.244083 8.549141 9.576435 28 C 12.944825 11.713184 9.530323 8.844725 9.741277 29 C 11.995398 10.924130 8.634165 7.945593 8.729403 30 C 10.655123 9.557234 7.295620 6.572556 7.394039 31 C 14.312910 13.115974 10.899468 10.235786 11.094973 32 H 1.081329 3.130517 4.454100 5.212681 4.707011 33 H 3.148203 1.080197 2.850086 3.357823 4.042893 34 H 4.207653 3.473139 3.749689 2.775174 2.170897 35 H 5.409650 6.287084 6.088791 5.452289 3.892859 36 H 5.900824 5.253259 2.939580 2.194332 2.701648 37 H 9.571846 7.831929 6.421962 5.678946 6.928959 38 H 11.358878 9.745965 8.024462 7.320907 8.494438 39 H 13.525015 12.027990 10.111999 9.432907 10.506131 40 H 12.397527 11.478641 9.108063 8.447427 9.106183 41 H 9.963668 9.031743 6.688064 5.968511 6.657574 42 H 3.760146 3.344522 1.088380 2.183477 2.840808 43 H 4.132499 2.787145 1.092904 2.156240 3.467269 16 17 18 19 20 16 C 0.000000 17 C 1.388366 0.000000 18 C 2.434945 1.396606 0.000000 19 C 2.778550 2.378385 1.378611 0.000000 20 C 2.397148 2.735148 2.388663 1.368525 0.000000 21 C 3.617662 4.776860 5.095517 4.356133 3.050554 22 C 4.638773 5.856495 6.295794 5.641613 4.384168 23 C 6.643069 7.909816 8.527279 8.004564 6.782460 24 C 6.751831 7.920397 8.319201 7.633248 6.438410 25 C 8.073088 9.171468 9.461630 8.706491 7.567431 26 C 9.199927 10.341463 10.724400 10.029261 8.876357 27 C 10.439437 11.530421 11.830421 11.085853 9.975227 28 C 10.689247 11.684829 11.822375 10.986907 9.948644 29 C 9.741490 10.667906 10.693568 9.796960 8.803675 30 C 8.404570 9.375994 9.462986 8.591703 7.543912 31 C 12.052940 13.009607 13.091243 12.231392 11.235549 32 H 4.634263 4.678284 4.851059 4.882316 4.795601 33 H 4.056624 5.134984 6.054514 6.010211 5.109604 34 H 1.083183 2.136029 3.403736 3.860467 3.394027 35 H 3.403511 2.144395 1.088869 2.175451 3.392588 36 H 3.991236 4.934030 4.950184 3.986802 2.738639 37 H 7.513496 8.792794 9.487397 9.026723 7.814379 38 H 9.226344 10.430264 10.944705 10.337474 9.150990 39 H 11.321654 12.439955 12.799632 12.092645 10.969028 40 H 10.160659 10.992879 10.884653 9.927680 9.019768 41 H 7.729741 8.626766 8.602677 7.669581 6.665838 42 H 4.038482 4.979238 5.064186 4.153921 2.932749 43 H 4.373958 5.592265 6.075820 5.436787 4.163815 21 22 23 24 25 21 C 0.000000 22 C 1.380564 0.000000 23 C 3.796988 2.433200 0.000000 24 C 3.531877 2.226776 1.401855 0.000000 25 C 4.807405 3.603323 2.543567 1.465444 0.000000 26 C 6.023356 4.727376 3.003345 2.502491 1.402785 27 C 7.224288 5.985631 4.387343 3.771396 2.423008 28 C 7.427302 6.336571 5.207590 4.264310 2.799010 29 C 6.484447 5.553351 4.962668 3.754877 2.422936 30 C 5.118363 4.170363 3.791753 2.478457 1.403361 31 C 8.803622 7.746058 6.606357 5.689008 4.223721 32 H 6.531361 7.739779 9.782439 9.933171 11.267482 33 H 4.656002 5.268095 6.581228 7.197607 8.637217 34 H 3.915487 4.709498 6.422458 6.752296 8.133492 35 H 6.146859 7.324665 9.530844 9.294801 10.392832 36 H 1.084946 2.085095 4.464040 3.872160 4.929102 37 H 4.844179 3.496930 1.081556 2.235711 2.927825 38 H 6.197496 4.835646 2.689567 2.737119 2.165817 39 H 8.157761 6.873726 5.039969 4.647889 3.407032 40 H 6.970925 6.198582 5.911086 4.624927 3.407558 41 H 4.491946 3.783482 4.070336 2.669702 2.148876 42 H 2.685320 3.812029 5.958873 5.785735 6.973613 43 H 2.786137 3.417246 5.055039 5.272390 6.586399 26 27 28 29 30 26 C 0.000000 27 C 1.384613 0.000000 28 C 2.411936 1.403419 0.000000 29 C 2.791504 2.430248 1.403998 0.000000 30 C 2.417991 2.791509 2.411873 1.383917 0.000000 31 C 3.713611 2.449026 1.424712 2.451037 3.714405 32 H 12.398325 13.646591 13.875005 12.879497 11.553754 33 H 9.473865 10.826294 11.403178 10.725004 9.359265 34 H 9.147072 10.438757 10.825706 9.990052 8.634899 35 H 11.660469 12.732619 12.675923 11.523747 10.334645 36 H 6.256304 7.331776 7.328420 6.236338 4.935642 37 H 2.861574 4.192228 5.248239 5.291077 4.308307 38 H 1.085123 2.130676 3.388995 3.876553 3.407959 39 H 2.147518 1.084372 2.158560 3.411863 3.875861 40 H 3.876093 3.411693 2.158802 1.084613 2.147533 41 H 3.396663 3.875837 3.399010 2.146269 1.084413 42 H 8.153407 9.306801 9.444852 8.451043 7.167158 43 H 7.563228 8.820773 9.216205 8.438275 7.116480 31 32 33 34 35 31 C 0.000000 32 H 15.228695 0.000000 33 H 12.816540 4.163643 0.000000 34 H 12.214852 4.928949 3.587945 0.000000 35 H 13.911405 5.382336 6.998085 4.274853 0.000000 36 H 8.643009 6.715028 5.452144 4.528076 5.948085 37 H 6.573599 10.624904 7.185282 7.187425 10.483068 38 H 4.577651 12.390123 9.185026 9.048140 11.905621 39 H 2.670908 14.527053 11.534136 11.253824 13.707614 40 H 2.673256 13.229380 11.366458 10.508213 11.660101 41 H 4.594287 10.814098 8.945720 8.073281 9.452980 42 H 10.764804 4.604177 3.835602 4.498152 6.088653 43 H 10.588179 5.162929 2.769680 4.404196 7.145895 36 37 38 39 40 36 H 0.000000 37 H 5.542726 0.000000 38 H 6.603703 2.179359 0.000000 39 H 8.331929 4.632047 2.454986 0.000000 40 H 6.565148 6.318762 4.961110 4.305776 0.000000 41 H 4.128884 4.797824 4.300770 4.960204 2.480653 42 H 2.721102 6.919532 8.303946 10.226203 8.813369 43 H 3.395581 5.863410 7.492457 9.624898 8.998204 41 42 43 41 H 0.000000 42 H 6.459485 0.000000 43 H 6.641459 1.781992 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): 0.3450849 0.0570210 0.0542939 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2809.4941636884 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ 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-31113.chk" B after Tr= -0.002440 0.001226 -0.000544 Rot= 1.000000 -0.000019 0.000006 0.000091 Ang= -0.01 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37002432. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 239. Iteration 1 A*A^-1 deviation from orthogonality is 2.46D-15 for 1726 552. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2554. Iteration 1 A^-1*A deviation from orthogonality is 2.96D-15 for 1100 491. Error on total polarization charges = 0.00899 SCF Done: E(RM06L) = -1754.61474968 A.U. after 10 cycles NFock= 10 Conv=0.21D-08 -V/T= 2.0065 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000002810 0.000012101 -0.000020151 2 9 -0.000009657 -0.000006582 -0.000013564 3 9 -0.000027218 -0.000019960 -0.000026536 4 8 0.000050478 0.000051776 -0.000012440 5 1 -0.000041753 -0.000007092 0.000019684 6 7 -0.000008597 -0.000001273 -0.000009290 7 7 -0.000013907 0.000005233 0.000011907 8 7 0.000021461 0.000009641 -0.000029022 9 7 0.000000503 0.000002116 0.000010686 10 7 -0.000014515 -0.000003059 -0.000019023 11 6 0.000009919 -0.000025478 0.000033028 12 6 0.000006486 0.000017488 0.000007775 13 6 -0.000018398 0.000008583 -0.000004766 14 6 -0.000027848 -0.000090821 0.000046006 15 6 -0.000004718 0.000074639 -0.000047036 16 6 -0.000007165 -0.000014655 -0.000003722 17 6 0.000022883 0.000029235 0.000031307 18 6 0.000002655 -0.000027389 0.000004215 19 6 -0.000023566 -0.000005783 -0.000039265 20 6 0.000056224 -0.000016505 0.000078096 21 6 0.000024681 -0.000006117 -0.000021698 22 6 -0.000000564 -0.000014282 0.000005680 23 6 -0.000004443 0.000007513 -0.000000981 24 6 -0.000000636 0.000006033 0.000001679 25 6 -0.000002505 0.000006873 -0.000007310 26 6 -0.000001407 0.000024592 0.000009586 27 6 -0.000003187 0.000018872 -0.000025217 28 6 -0.000011821 0.000001205 -0.000019462 29 6 -0.000000959 -0.000024175 0.000006646 30 6 -0.000003821 -0.000016997 0.000000224 31 6 0.000020396 0.000015309 0.000036718 32 1 0.000004981 0.000002130 -0.000010631 33 1 -0.000002410 -0.000021248 0.000003481 34 1 0.000001693 -0.000010186 -0.000007281 35 1 0.000002811 0.000013020 -0.000011064 36 1 -0.000001780 0.000013936 0.000002918 37 1 -0.000001942 -0.000010792 0.000010839 38 1 0.000003018 -0.000018791 -0.000005649 39 1 -0.000004647 -0.000008161 0.000014341 40 1 -0.000005461 0.000017848 0.000002605 41 1 0.000000855 0.000010884 -0.000010486 42 1 0.000001920 0.000018507 0.000003604 43 1 0.000014775 -0.000018188 0.000003565 ------------------------------------------------------------------- Cartesian Forces: Max 0.000090821 RMS 0.000021576 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000046662 RMS 0.000010021 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= -9.87D-08 DEPred=-1.18D-07 R= 8.34D-01 Trust test= 8.34D-01 RLast= 5.63D-03 DXMaxT set to 3.56D-01 ITU= 0 0 0 1 1 1 0 1 0 -1 1 0 Eigenvalues --- 0.00158 0.00574 0.00981 0.01107 0.01182 Eigenvalues --- 0.01370 0.01526 0.01573 0.01679 0.01775 Eigenvalues --- 0.01801 0.01826 0.02001 0.02037 0.02048 Eigenvalues --- 0.02101 0.02120 0.02128 0.02135 0.02170 Eigenvalues --- 0.02172 0.02179 0.02195 0.02207 0.02213 Eigenvalues --- 0.02233 0.02277 0.02288 0.02315 0.02362 Eigenvalues --- 0.02398 0.02449 0.02478 0.02485 0.03586 Eigenvalues --- 0.05074 0.05229 0.05511 0.07119 0.07158 Eigenvalues --- 0.08288 0.08500 0.09309 0.12621 0.14035 Eigenvalues --- 0.15803 0.15931 0.15997 0.16000 0.16002 Eigenvalues --- 0.16003 0.16005 0.16009 0.16101 0.16156 Eigenvalues --- 0.16435 0.17429 0.20816 0.22047 0.22661 Eigenvalues --- 0.22965 0.23336 0.23496 0.23661 0.23859 Eigenvalues --- 0.23946 0.24008 0.24770 0.24926 0.24977 Eigenvalues --- 0.25003 0.25109 0.25338 0.25816 0.26102 Eigenvalues --- 0.26514 0.27616 0.29610 0.32760 0.34156 Eigenvalues --- 0.34275 0.34712 0.34858 0.34970 0.35057 Eigenvalues --- 0.35141 0.35188 0.35340 0.35440 0.35603 Eigenvalues --- 0.35686 0.36153 0.36874 0.37242 0.38443 Eigenvalues --- 0.40485 0.41421 0.41632 0.42183 0.42289 Eigenvalues --- 0.43485 0.44172 0.44933 0.45182 0.45760 Eigenvalues --- 0.46087 0.46559 0.46734 0.46884 0.48549 Eigenvalues --- 0.48942 0.49964 0.50950 0.51357 0.52070 Eigenvalues --- 0.53216 0.53776 0.54797 0.55962 0.56674 Eigenvalues --- 0.59008 0.66058 1.22616 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 12 11 10 9 8 7 6 5 4 RFO step: Lambda=-1.39670863D-07. DIIS inversion failure, remove point 9. RFO-DIIS uses 8 points instead of 9 DidBck=F Rises=F RFO-DIIS coefs: 1.10702 0.13889 -0.12566 -0.07512 -0.04098 RFO-DIIS coefs: -0.00130 -0.00307 0.00022 0.00000 Iteration 1 RMS(Cart)= 0.00103156 RMS(Int)= 0.00000045 Iteration 2 RMS(Cart)= 0.00000074 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.37752 -0.00001 -0.00001 -0.00003 -0.00004 3.37748 R2 3.19536 0.00001 -0.00005 0.00003 -0.00002 3.19534 R3 2.55068 0.00002 -0.00001 0.00003 0.00002 2.55070 R4 2.59213 -0.00004 0.00004 -0.00010 -0.00006 2.59207 R5 1.82720 0.00004 -0.00004 0.00008 0.00003 1.82723 R6 2.67788 -0.00005 0.00007 -0.00009 -0.00002 2.67785 R7 2.57158 -0.00001 0.00001 -0.00001 0.00001 2.57158 R8 2.49833 -0.00000 0.00002 -0.00001 0.00001 2.49835 R9 2.57347 -0.00002 0.00002 -0.00003 -0.00001 2.57346 R10 2.50373 0.00000 -0.00000 -0.00000 -0.00000 2.50372 R11 2.55219 0.00000 -0.00001 -0.00000 -0.00002 2.55218 R12 2.72645 0.00000 0.00001 0.00000 0.00001 2.72646 R13 2.53933 0.00000 0.00001 -0.00001 0.00001 2.53934 R14 2.53888 -0.00001 0.00000 -0.00001 -0.00000 2.53887 R15 2.20871 -0.00002 0.00001 -0.00001 -0.00000 2.20871 R16 2.04342 0.00001 -0.00001 0.00003 0.00002 2.04343 R17 2.04128 0.00002 -0.00002 0.00005 0.00003 2.04131 R18 2.93004 0.00001 -0.00002 -0.00000 -0.00002 2.93002 R19 2.05674 0.00002 -0.00002 0.00006 0.00004 2.05678 R20 2.06529 0.00002 -0.00003 0.00005 0.00002 2.06531 R21 2.94993 0.00003 -0.00010 0.00013 0.00003 2.94996 R22 2.79057 -0.00002 0.00001 -0.00004 -0.00003 2.79053 R23 2.63825 0.00001 -0.00001 0.00003 0.00002 2.63826 R24 2.63527 -0.00003 0.00004 -0.00006 -0.00002 2.63526 R25 2.62363 -0.00001 0.00001 -0.00001 -0.00000 2.62363 R26 2.04692 0.00001 -0.00001 0.00003 0.00002 2.04694 R27 2.63920 -0.00002 0.00001 -0.00003 -0.00003 2.63917 R28 2.60520 -0.00001 0.00004 -0.00004 0.00000 2.60520 R29 2.05766 0.00001 -0.00001 0.00003 0.00002 2.05769 R30 2.58614 0.00003 -0.00002 0.00006 0.00004 2.58618 R31 2.60889 -0.00000 -0.00001 0.00001 -0.00000 2.60889 R32 2.05025 0.00001 -0.00001 0.00004 0.00003 2.05028 R33 2.64912 0.00001 0.00001 0.00000 0.00001 2.64913 R34 2.04385 0.00002 -0.00002 0.00004 0.00002 2.04387 R35 2.76929 -0.00001 -0.00001 -0.00003 -0.00003 2.76926 R36 2.65088 -0.00000 0.00000 -0.00001 -0.00001 2.65087 R37 2.65197 -0.00001 -0.00001 -0.00001 -0.00002 2.65195 R38 2.61654 -0.00000 0.00002 -0.00001 0.00000 2.61654 R39 2.05059 0.00002 -0.00002 0.00006 0.00004 2.05062 R40 2.65208 -0.00000 0.00000 -0.00001 -0.00001 2.65207 R41 2.04917 0.00002 -0.00002 0.00005 0.00002 2.04919 R42 2.65317 -0.00001 0.00001 -0.00002 -0.00001 2.65316 R43 2.69231 0.00002 -0.00001 0.00004 0.00003 2.69234 R44 2.61522 0.00001 0.00000 0.00001 0.00001 2.61524 R45 2.04962 0.00002 -0.00002 0.00004 0.00002 2.04964 R46 2.04924 0.00001 -0.00001 0.00003 0.00002 2.04926 A1 1.54876 -0.00000 0.00000 -0.00001 -0.00001 1.54875 A2 1.89438 -0.00000 0.00001 -0.00003 -0.00002 1.89435 A3 1.78261 -0.00001 0.00001 -0.00002 -0.00002 1.78260 A4 1.77487 -0.00001 0.00003 -0.00006 -0.00003 1.77484 A5 1.91565 0.00001 -0.00002 0.00005 0.00003 1.91569 A6 2.10480 -0.00000 0.00002 -0.00001 0.00001 2.10481 A7 2.25479 -0.00001 0.00000 -0.00005 -0.00005 2.25474 A8 1.95334 -0.00000 -0.00001 -0.00002 -0.00003 1.95331 A9 2.02186 0.00001 -0.00002 0.00005 0.00003 2.02188 A10 2.14690 -0.00001 0.00001 -0.00003 -0.00002 2.14687 A11 2.11439 -0.00001 0.00002 -0.00002 -0.00000 2.11438 A12 1.92965 -0.00000 0.00001 -0.00002 -0.00001 1.92963 A13 2.21848 -0.00001 0.00004 -0.00003 0.00000 2.21848 A14 2.13506 0.00001 -0.00005 0.00006 0.00001 2.13507 A15 1.94461 0.00001 -0.00001 0.00002 0.00001 1.94462 A16 1.88141 0.00000 -0.00002 0.00003 0.00002 1.88143 A17 1.91195 -0.00001 0.00004 -0.00011 -0.00007 1.91188 A18 1.92762 -0.00001 0.00003 -0.00002 0.00001 1.92763 A19 1.88606 0.00001 -0.00001 0.00004 0.00003 1.88609 A20 1.91219 0.00000 -0.00004 0.00004 0.00001 1.91219 A21 1.81929 0.00001 -0.00001 0.00005 0.00004 1.81932 A22 1.94194 0.00000 -0.00000 0.00005 0.00005 1.94199 A23 1.95823 -0.00000 -0.00009 0.00013 0.00004 1.95827 A24 1.89907 -0.00001 0.00010 -0.00017 -0.00007 1.89900 A25 1.93375 -0.00001 0.00002 -0.00010 -0.00008 1.93367 A26 1.90949 0.00001 -0.00001 0.00004 0.00003 1.90952 A27 2.09028 -0.00001 0.00006 -0.00005 0.00001 2.09029 A28 2.11986 -0.00001 0.00001 -0.00003 -0.00003 2.11984 A29 2.06662 0.00001 -0.00006 0.00007 0.00001 2.06663 A30 2.07890 -0.00001 0.00003 -0.00004 -0.00001 2.07889 A31 2.12451 0.00001 0.00001 0.00004 0.00005 2.12455 A32 2.07831 -0.00000 -0.00003 -0.00001 -0.00004 2.07827 A33 2.06730 0.00000 -0.00001 0.00000 -0.00001 2.06730 A34 2.08713 -0.00001 0.00003 -0.00003 -0.00000 2.08713 A35 2.12804 0.00001 -0.00002 0.00003 0.00001 2.12806 A36 2.05885 -0.00000 0.00004 -0.00004 0.00000 2.05885 A37 2.07235 0.00001 -0.00006 0.00008 0.00002 2.07237 A38 2.15122 -0.00001 0.00002 -0.00004 -0.00002 2.15120 A39 2.10841 0.00001 -0.00008 0.00008 0.00000 2.10841 A40 2.05746 0.00001 -0.00006 0.00006 0.00000 2.05746 A41 2.10050 0.00001 -0.00003 0.00004 0.00001 2.10051 A42 2.12350 -0.00002 0.00008 -0.00010 -0.00001 2.12349 A43 2.23342 -0.00002 -0.00000 -0.00000 -0.00001 2.23341 A44 2.04295 0.00001 -0.00001 0.00003 0.00002 2.04297 A45 2.00659 0.00001 0.00001 -0.00002 -0.00001 2.00658 A46 1.96691 0.00001 0.00000 0.00003 0.00003 1.96694 A47 2.18581 -0.00002 -0.00001 -0.00002 -0.00003 2.18579 A48 2.12902 0.00001 0.00001 -0.00001 -0.00000 2.12902 A49 1.95206 -0.00000 0.00001 -0.00001 0.00000 1.95206 A50 2.09851 0.00000 0.00002 0.00000 0.00003 2.09854 A51 2.23257 0.00000 -0.00004 0.00001 -0.00003 2.23254 A52 2.00352 0.00000 -0.00001 0.00001 0.00000 2.00353 A53 2.09788 -0.00001 0.00004 -0.00003 0.00001 2.09789 A54 2.18177 0.00000 -0.00004 0.00002 -0.00002 2.18175 A55 2.12027 -0.00000 -0.00003 -0.00001 -0.00004 2.12023 A56 2.08578 0.00000 0.00001 0.00002 0.00002 2.08581 A57 2.07713 -0.00000 0.00002 -0.00000 0.00002 2.07715 A58 2.10743 0.00000 -0.00001 -0.00000 -0.00002 2.10742 A59 2.10324 -0.00000 -0.00000 -0.00002 -0.00002 2.10323 A60 2.07250 0.00000 0.00001 0.00002 0.00003 2.07253 A61 2.09069 0.00000 -0.00001 0.00002 0.00001 2.09069 A62 2.10109 -0.00000 -0.00000 -0.00000 -0.00000 2.10109 A63 2.09140 -0.00000 0.00001 -0.00001 -0.00000 2.09140 A64 2.09291 -0.00001 0.00002 -0.00002 0.00000 2.09291 A65 2.09407 0.00000 -0.00002 0.00001 -0.00001 2.09406 A66 2.09621 0.00000 -0.00000 0.00000 0.00000 2.09621 A67 2.09074 0.00000 -0.00001 0.00001 -0.00000 2.09073 A68 2.09062 -0.00000 0.00001 -0.00001 -0.00000 2.09062 A69 2.10183 -0.00000 0.00000 0.00000 0.00001 2.10183 A70 2.10748 -0.00000 -0.00000 -0.00000 -0.00001 2.10747 A71 2.07571 0.00000 0.00001 0.00001 0.00002 2.07573 A72 2.10000 -0.00000 -0.00001 -0.00001 -0.00002 2.09999 A73 3.14124 0.00000 0.00005 -0.00003 0.00002 3.14126 A74 3.14215 -0.00003 -0.00001 -0.00067 -0.00068 3.14147 D1 -0.01442 -0.00000 -0.00002 0.00005 0.00003 -0.01439 D2 3.07027 -0.00000 0.00002 -0.00002 0.00001 3.07028 D3 0.00521 0.00000 -0.00000 -0.00004 -0.00005 0.00516 D4 3.13736 0.00000 -0.00019 0.00001 -0.00018 3.13718 D5 -2.97975 -0.00001 0.00054 -0.00067 -0.00013 -2.97988 D6 -0.93582 -0.00002 0.00065 -0.00082 -0.00017 -0.93599 D7 1.21003 -0.00001 0.00057 -0.00064 -0.00007 1.20995 D8 0.00354 -0.00001 -0.00001 -0.00004 -0.00005 0.00349 D9 3.13482 -0.00000 0.00001 -0.00004 -0.00002 3.13480 D10 -0.01211 0.00000 0.00001 0.00003 0.00004 -0.01207 D11 3.13345 0.00000 0.00004 -0.00007 -0.00003 3.13343 D12 -0.01340 -0.00000 -0.00001 0.00000 -0.00001 -0.01341 D13 -3.03184 -0.00000 -0.00003 0.00008 0.00005 -3.03179 D14 0.00611 0.00001 0.00001 0.00002 0.00004 0.00614 D15 -3.12538 0.00000 -0.00001 0.00003 0.00001 -3.12537 D16 0.01697 0.00000 -0.00000 -0.00002 -0.00002 0.01695 D17 -3.12836 0.00000 -0.00003 0.00007 0.00004 -3.12832 D18 3.02172 -0.00000 0.00002 -0.00011 -0.00009 3.02163 D19 -0.12362 0.00000 -0.00001 -0.00002 -0.00002 -0.12364 D20 1.72416 -0.00000 -0.00005 -0.00005 -0.00010 1.72406 D21 -0.39348 -0.00000 -0.00007 -0.00005 -0.00012 -0.39360 D22 -2.47304 0.00000 -0.00004 -0.00006 -0.00010 -2.47314 D23 -1.26772 -0.00000 -0.00007 0.00004 -0.00003 -1.26775 D24 2.89783 0.00000 -0.00009 0.00004 -0.00005 2.89778 D25 0.81827 0.00000 -0.00006 0.00003 -0.00003 0.81824 D26 0.01983 0.00000 0.00004 -0.00005 -0.00000 0.01983 D27 -3.06698 0.00000 -0.00000 0.00002 0.00002 -3.06695 D28 -0.01617 0.00000 -0.00005 0.00001 -0.00003 -0.01620 D29 3.13146 0.00000 0.00003 0.00007 0.00010 3.13156 D30 1.18806 0.00000 0.00005 -0.00009 -0.00004 1.18802 D31 -0.88533 -0.00000 0.00001 -0.00009 -0.00008 -0.88541 D32 -2.98530 -0.00000 -0.00005 0.00004 -0.00001 -2.98531 D33 -3.00463 0.00000 0.00005 -0.00006 -0.00001 -3.00464 D34 1.20516 -0.00000 0.00001 -0.00006 -0.00005 1.20511 D35 -0.89480 -0.00000 -0.00006 0.00007 0.00001 -0.89479 D36 -0.91323 0.00001 0.00001 0.00001 0.00002 -0.91321 D37 -2.98662 0.00000 -0.00003 0.00001 -0.00002 -2.98664 D38 1.19660 0.00000 -0.00009 0.00014 0.00004 1.19665 D39 -0.08578 -0.00000 0.00006 -0.00012 -0.00006 -0.08584 D40 -3.10395 -0.00000 0.00004 -0.00005 -0.00001 -3.10396 D41 1.90895 0.00000 0.00011 -0.00014 -0.00003 1.90892 D42 -1.10921 0.00000 0.00008 -0.00007 0.00002 -1.10920 D43 -2.25935 -0.00001 0.00019 -0.00035 -0.00016 -2.25951 D44 1.00567 -0.00001 0.00017 -0.00028 -0.00011 1.00556 D45 0.20894 -0.00000 -0.00012 -0.00005 -0.00017 0.20877 D46 -2.95697 -0.00000 -0.00018 0.00002 -0.00016 -2.95713 D47 -1.81646 -0.00001 -0.00007 -0.00012 -0.00019 -1.81665 D48 1.30081 -0.00001 -0.00013 -0.00005 -0.00018 1.30063 D49 2.37298 0.00001 -0.00020 0.00013 -0.00007 2.37291 D50 -0.79294 0.00001 -0.00026 0.00021 -0.00005 -0.79299 D51 -3.03962 0.00000 -0.00008 0.00010 0.00002 -3.03960 D52 0.04326 -0.00000 0.00001 -0.00000 0.00001 0.04327 D53 -0.01771 0.00000 -0.00006 0.00003 -0.00003 -0.01774 D54 3.06517 -0.00000 0.00004 -0.00008 -0.00004 3.06513 D55 -0.00962 -0.00000 0.00012 -0.00011 0.00001 -0.00961 D56 3.06916 -0.00000 0.00015 -0.00019 -0.00004 3.06912 D57 -3.02941 -0.00000 0.00009 -0.00003 0.00006 -3.02935 D58 0.04938 -0.00000 0.00012 -0.00011 0.00001 0.04939 D59 -3.13886 -0.00000 0.00000 -0.00005 -0.00005 -3.13891 D60 -0.03786 0.00000 -0.00004 0.00007 0.00003 -0.03783 D61 0.05987 0.00000 -0.00009 0.00005 -0.00004 0.05983 D62 -3.12230 0.00000 -0.00014 0.00018 0.00004 -3.12227 D63 -3.12080 -0.00000 0.00004 0.00003 0.00007 -3.12073 D64 0.06145 -0.00000 0.00010 -0.00008 0.00002 0.06147 D65 0.06182 -0.00000 0.00009 -0.00010 -0.00001 0.06181 D66 -3.03911 -0.00000 0.00015 -0.00021 -0.00006 -3.03917 D67 -0.02995 0.00000 -0.00003 0.00002 -0.00001 -0.02996 D68 3.06901 0.00000 -0.00010 0.00014 0.00004 3.06905 D69 3.05201 0.00000 -0.00004 0.00001 -0.00004 3.05197 D70 -0.02525 0.00000 -0.00007 0.00009 0.00001 -0.02524 D71 0.03487 -0.00000 -0.00015 0.00014 -0.00002 0.03485 D72 3.11457 0.00000 -0.00010 0.00006 -0.00004 3.11453 D73 -3.08283 -0.00000 -0.00010 0.00006 -0.00003 -3.08286 D74 -0.00312 -0.00000 -0.00004 -0.00001 -0.00006 -0.00318 D75 0.00494 -0.00000 0.00003 0.00003 0.00006 0.00499 D76 3.14016 -0.00000 -0.00005 -0.00004 -0.00008 3.14008 D77 -3.12632 -0.00000 0.00024 -0.00004 0.00020 -3.12612 D78 0.00891 -0.00000 0.00016 -0.00010 0.00006 0.00897 D79 -3.09165 0.00001 0.00169 0.00011 0.00180 -3.08984 D80 0.04723 0.00001 0.00164 0.00015 0.00179 0.04902 D81 0.05663 0.00001 0.00177 0.00018 0.00195 0.05858 D82 -3.08768 0.00001 0.00172 0.00021 0.00194 -3.08574 D83 3.14052 0.00000 -0.00001 0.00002 0.00001 3.14053 D84 0.00415 0.00000 0.00013 0.00002 0.00015 0.00429 D85 0.00163 0.00000 0.00004 -0.00001 0.00002 0.00165 D86 -3.13474 0.00000 0.00018 -0.00002 0.00016 -3.13458 D87 -3.14061 -0.00000 0.00000 -0.00002 -0.00001 -3.14062 D88 0.00126 -0.00000 0.00002 -0.00003 -0.00001 0.00125 D89 -0.00167 0.00000 -0.00004 0.00002 -0.00002 -0.00169 D90 3.14020 -0.00000 -0.00002 0.00000 -0.00002 3.14018 D91 -0.00064 -0.00000 -0.00001 -0.00001 -0.00002 -0.00066 D92 -3.14033 0.00000 0.00003 0.00002 0.00005 -3.14028 D93 3.13582 -0.00000 -0.00015 -0.00001 -0.00016 3.13566 D94 -0.00387 0.00000 -0.00011 0.00002 -0.00009 -0.00396 D95 -0.00034 0.00000 -0.00001 0.00003 0.00003 -0.00031 D96 -3.14063 0.00000 0.00002 0.00005 0.00007 -3.14056 D97 3.13936 -0.00000 -0.00005 0.00000 -0.00004 3.13932 D98 -0.00093 0.00000 -0.00002 0.00002 -0.00000 -0.00093 D99 0.00030 -0.00000 -0.00000 -0.00003 -0.00003 0.00028 D100 -3.14123 -0.00000 -0.00002 -0.00002 -0.00003 -3.14126 D101 3.14059 -0.00000 -0.00002 -0.00004 -0.00007 3.14052 D102 -0.00094 -0.00000 -0.00004 -0.00003 -0.00007 -0.00101 D103 0.00071 0.00000 0.00003 0.00000 0.00003 0.00074 D104 -3.14116 0.00000 0.00001 0.00002 0.00002 -3.14114 D105 -3.14094 -0.00000 0.00004 -0.00001 0.00003 -3.14091 D106 0.00037 0.00000 0.00002 0.00001 0.00003 0.00040 Item Value Threshold Converged? Maximum Force 0.000047 0.000002 NO RMS Force 0.000010 0.000001 NO Maximum Displacement 0.006307 0.000006 NO RMS Displacement 0.001032 0.000004 NO Predicted change in Energy=-6.469204D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.180534 5.356036 7.776269 2 9 0 0.038519 7.365704 1.074761 3 9 0 2.832672 10.168205 4.824826 4 8 0 2.572426 5.935308 5.053569 5 1 0 1.622499 5.754819 5.049691 6 7 0 4.941871 6.171381 1.646280 7 7 0 4.795468 8.216685 2.633453 8 7 0 4.642356 7.222783 3.551747 9 7 0 1.776004 7.736521 8.787790 10 7 0 0.075434 9.100596 16.077563 11 6 0 4.975111 7.525677 1.517375 12 6 0 4.720606 6.020774 2.940970 13 6 0 4.283272 7.531151 4.914681 14 6 0 2.764588 7.335370 5.158238 15 6 0 1.974560 8.099769 4.049892 16 6 0 1.292489 7.382566 3.065250 17 6 0 0.697170 8.072185 2.017598 18 6 0 0.722116 9.466529 1.942443 19 6 0 1.425612 10.153507 2.908737 20 6 0 2.048816 9.487026 3.928709 21 6 0 2.375277 7.854366 6.484768 22 6 0 2.090775 7.134915 7.628185 23 6 0 1.808610 5.511418 9.418426 24 6 0 1.628281 6.851638 9.787883 25 6 0 1.295830 7.313991 11.138136 26 6 0 1.195670 6.420106 12.214580 27 6 0 0.881834 6.873767 13.484562 28 6 0 0.661563 8.242748 13.701239 29 6 0 0.760525 9.145889 12.630848 30 6 0 1.074860 8.681008 11.365808 31 6 0 0.339629 8.714206 15.006585 32 1 0 5.146046 8.023457 0.572765 33 1 0 4.614072 5.090801 3.480097 34 1 0 1.261046 6.299834 3.068002 35 1 0 0.157470 9.958406 1.151941 36 1 0 2.321576 8.932207 6.596632 37 1 0 1.727198 4.632848 10.043947 38 1 0 1.368071 5.358924 12.067256 39 1 0 0.807122 6.177723 14.312710 40 1 0 0.590166 10.203488 12.800769 41 1 0 1.153929 9.371025 10.532981 42 1 0 4.569508 8.563144 5.108773 43 1 0 4.823823 6.867496 5.594264 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.316913 0.000000 3 F 5.682717 5.452000 0.000000 4 O 2.811091 4.929262 4.247054 0.000000 5 H 2.811523 4.572091 4.581819 0.966929 0.000000 6 N 6.772484 5.078966 5.525077 4.156876 4.772312 7 N 6.439701 5.077623 3.530313 4.000444 4.686867 8 N 5.233727 5.229838 3.683910 2.863158 3.676723 9 N 2.617924 7.914997 4.768093 4.221737 4.233685 10 N 9.346906 15.102824 11.634699 11.738077 11.627622 11 C 7.189628 4.958976 4.744706 4.561451 5.182007 12 C 5.502178 5.216657 4.930963 3.014143 3.757087 13 C 4.164291 5.726281 3.011041 2.343715 3.202077 14 C 3.333612 4.909904 2.853201 1.417059 1.953021 15 C 4.632104 3.624709 2.369664 2.459615 2.573390 16 C 5.204724 2.352610 3.637039 2.772401 2.587755 17 C 6.537593 1.349770 4.102950 4.159320 3.926832 18 C 7.284000 2.373530 3.640732 5.056903 4.923664 19 C 6.875937 3.613771 2.377274 4.869157 4.896009 20 C 5.646782 4.084890 1.371664 3.762203 3.920168 21 C 2.819140 5.913325 2.884176 2.402079 2.652211 22 C 1.787287 6.871128 4.196437 2.880919 2.961854 23 C 1.690902 8.728594 6.620841 4.451413 4.379467 24 C 2.566787 8.871871 6.089507 4.913736 4.863487 25 C 3.989792 10.141747 7.096922 6.368079 6.293401 26 C 4.669133 11.239605 8.446093 7.308253 7.208358 27 C 6.047705 12.448147 9.468375 8.649882 8.540941 28 C 6.763553 12.672228 9.338726 9.151933 9.053313 29 C 6.320312 11.714671 8.140817 8.426505 8.349629 30 C 5.016248 10.426394 6.934415 7.044568 6.982538 31 C 8.181913 14.000173 10.582891 10.572142 10.466302 32 H 8.234068 5.174116 5.294494 5.573284 6.132289 33 H 4.944649 5.647700 5.546325 2.712439 3.442972 34 H 4.889171 2.569759 4.529982 2.407295 2.086811 35 H 8.316028 2.596577 4.548715 6.102461 5.916833 36 H 3.768346 6.177163 2.219956 3.380144 3.602434 37 H 2.422989 9.527142 7.687748 5.226345 5.119802 38 H 4.367227 11.252992 8.816294 7.139643 7.033327 39 H 6.729524 13.313353 10.490317 9.429039 9.308449 40 H 7.160493 12.077111 8.285273 9.064537 8.996420 41 H 4.977300 9.732594 6.003058 6.621197 6.585057 42 H 4.807107 6.183606 2.381899 3.301046 4.071246 43 H 3.746016 6.601004 3.930826 2.496020 3.432650 6 7 8 9 10 6 N 0.000000 7 N 2.275789 0.000000 8 N 2.196807 1.361818 0.000000 9 N 7.967029 6.871941 5.991331 0.000000 10 N 15.508850 14.275997 13.463990 7.608773 0.000000 11 C 1.360823 1.324913 2.083540 7.945921 15.443000 12 C 1.322068 2.218602 1.350555 6.767553 14.270004 13 C 3.600719 2.436453 1.442783 4.618391 12.032414 14 C 4.292933 3.357934 2.473762 3.783103 11.383287 15 C 4.277963 3.158716 2.852085 4.755949 12.217741 16 C 4.098589 3.626715 3.388778 5.753828 13.181545 17 C 4.665664 4.146830 4.317359 6.863821 14.111229 18 C 5.362094 4.316457 4.795053 7.138793 14.154635 19 C 5.460330 3.896535 4.398868 6.366149 13.279668 20 C 4.957091 3.291740 3.463429 5.171978 12.314146 21 C 5.729818 4.563028 3.760473 2.382629 9.943041 22 C 6.696293 5.782122 4.809952 1.343761 8.906036 23 C 8.405899 7.891492 6.736231 2.312975 7.760812 24 C 8.816367 7.942310 6.936266 1.343513 6.857785 25 C 10.232033 9.240776 8.292216 2.435822 5.392519 26 C 11.215385 10.391546 9.357810 3.716534 4.833487 27 C 12.534838 11.613204 10.626578 4.858349 3.511795 28 C 12.958922 11.814641 10.949851 5.063618 2.593524 29 C 12.124030 10.820910 10.059673 4.217418 3.514433 30 C 10.757381 9.503291 8.712807 2.833697 4.834825 31 C 14.357728 13.160411 12.326845 6.456970 1.168798 32 H 2.150421 2.099209 3.125559 8.884039 16.348397 33 H 2.153600 3.243588 2.133374 6.574653 13.977619 34 H 3.947945 4.044167 3.538234 5.919901 13.360337 35 H 6.121799 5.171025 5.775544 8.115578 14.950477 36 H 6.244525 4.726404 4.192788 2.555090 9.744822 37 H 9.122610 8.784849 7.573280 3.348597 7.687237 38 H 11.046669 10.436019 9.311757 4.071152 5.635031 39 H 13.324213 12.508770 11.471683 5.821798 3.491885 40 H 12.633996 11.180620 10.528497 4.857586 3.495525 41 H 10.176428 8.774728 8.094548 2.470683 5.654968 42 H 4.224695 2.509641 2.055773 4.692775 11.865914 43 H 4.010622 3.253846 2.081114 4.499224 11.723203 11 12 13 14 15 11 C 0.000000 12 C 2.087133 0.000000 13 C 3.467039 2.523497 0.000000 14 C 4.263626 3.235807 1.550500 0.000000 15 C 3.968190 3.618384 2.530086 1.561051 0.000000 16 C 3.997261 3.690787 3.519553 2.559277 1.396109 17 C 4.341621 4.609657 4.641760 3.831544 2.400563 18 C 4.694205 5.371984 5.026104 4.365188 2.806775 19 C 4.630369 5.285594 4.366552 3.846428 2.412761 20 C 4.269031 4.486534 3.128958 2.579475 1.394517 21 C 5.616241 4.628297 2.492004 1.476687 2.479803 22 C 6.768611 5.488835 3.511004 2.568044 3.707915 23 C 8.747032 7.120155 5.521502 4.731797 5.962237 24 C 8.947451 7.558639 5.590957 4.791534 5.882370 25 C 10.302473 8.977474 6.906761 6.157669 7.163890 26 C 11.398975 9.928972 8.003513 7.286369 8.371981 27 C 12.664654 11.253049 9.243635 8.549007 9.576541 28 C 12.944784 11.713087 9.530307 8.844712 9.741299 29 C 11.995712 10.924392 8.634602 7.945701 8.729322 30 C 10.655439 9.557522 7.296103 6.572660 7.393912 31 C 14.312899 13.115892 10.899470 10.235798 11.095028 32 H 1.081339 3.130517 4.454098 5.212616 4.706863 33 H 3.148213 1.080212 2.850047 3.357802 4.042967 34 H 4.207305 3.473121 3.749695 2.775258 2.170939 35 H 5.409379 6.287112 6.088680 5.452321 3.892874 36 H 5.900713 5.253156 2.939415 2.194339 2.701714 37 H 9.571824 7.831929 6.422074 5.678905 6.928883 38 H 11.358061 9.745083 8.023484 7.320597 8.494598 39 H 13.524412 12.027322 10.111298 9.432719 10.506313 40 H 12.398120 11.479167 9.108831 8.447633 9.106044 41 H 9.964331 9.032387 6.689037 5.968751 6.657325 42 H 3.760185 3.344525 1.088399 2.183486 2.840722 43 H 4.132446 2.787035 1.092916 2.156264 3.467259 16 17 18 19 20 16 C 0.000000 17 C 1.388364 0.000000 18 C 2.434938 1.396591 0.000000 19 C 2.778548 2.378373 1.378611 0.000000 20 C 2.397153 2.735154 2.388683 1.368548 0.000000 21 C 3.617752 4.776934 5.095560 4.356135 3.050507 22 C 4.638855 5.856560 6.295817 5.641590 4.384097 23 C 6.643074 7.909810 8.527233 8.004482 6.782341 24 C 6.751921 7.920481 8.319237 7.633220 6.438325 25 C 8.073178 9.171557 9.461677 8.706475 7.567358 26 C 9.200323 10.341968 10.724819 10.029450 8.876345 27 C 10.439808 11.530896 11.830825 11.086048 9.975234 28 C 10.689352 11.684940 11.822461 10.986941 9.948620 29 C 9.741302 10.667611 10.693282 9.796789 8.803595 30 C 8.404320 9.375625 9.462625 8.591469 7.543785 31 C 12.053078 13.009758 13.091374 12.231471 11.235564 32 H 4.633910 4.677864 4.850736 4.882162 4.795543 33 H 4.056747 5.135142 6.054643 6.010301 5.109656 34 H 1.083192 2.136009 3.403717 3.860472 3.394052 35 H 3.403523 2.144404 1.088881 2.175450 3.392615 36 H 3.991374 4.934155 4.950277 3.986840 2.738619 37 H 7.513464 8.792740 9.487308 9.026619 7.814257 38 H 9.226969 10.431085 10.945388 10.337786 9.150988 39 H 11.322217 12.440694 12.800273 12.092973 10.969082 40 H 10.160275 10.992301 10.884106 9.927375 9.019669 41 H 7.729177 8.625970 8.601914 7.669106 6.665635 42 H 4.038391 4.979097 5.064008 4.153732 2.932575 43 H 4.373960 5.592234 6.075753 5.436705 4.163733 21 22 23 24 25 21 C 0.000000 22 C 1.380563 0.000000 23 C 3.796955 2.433171 0.000000 24 C 3.531859 2.226755 1.401859 0.000000 25 C 4.807394 3.603298 2.543544 1.465428 0.000000 26 C 6.023231 4.727280 3.003312 2.502445 1.402781 27 C 7.224199 5.985556 4.387296 3.771354 2.422995 28 C 7.427322 6.336554 5.207530 4.264281 2.798996 29 C 6.484578 5.553397 4.962612 3.754869 2.422930 30 C 5.118493 4.170409 3.791700 2.478451 1.403352 31 C 8.803667 7.746060 6.606306 5.688993 4.223721 32 H 6.531274 7.739713 9.782359 9.933087 11.267412 33 H 4.655915 5.268023 6.581131 7.197475 8.637063 34 H 3.915658 4.709680 6.422563 6.752492 8.133682 35 H 6.146926 7.324719 9.530832 9.294879 10.392925 36 H 1.084960 2.085097 4.464018 3.872145 4.929101 37 H 4.844165 3.496917 1.081568 2.235707 2.927773 38 H 6.197247 4.835473 2.689541 2.737051 2.165819 39 H 8.157630 6.873635 5.039936 4.647852 3.407032 40 H 6.971145 6.198676 5.911038 4.624939 3.407565 41 H 4.492213 3.783611 4.070308 2.669736 2.148892 42 H 2.685215 3.812007 5.958918 5.785684 6.973562 43 H 2.786088 3.417295 5.055163 5.272398 6.586396 26 27 28 29 30 26 C 0.000000 27 C 1.384614 0.000000 28 C 2.411939 1.403416 0.000000 29 C 2.791510 2.430243 1.403993 0.000000 30 C 2.417993 2.791504 2.411872 1.383924 0.000000 31 C 3.713623 2.449032 1.424725 2.451046 3.714421 32 H 12.397906 13.646238 13.874996 12.879830 11.554078 33 H 9.473315 10.825797 11.403019 10.725195 9.359490 34 H 9.147602 10.439249 10.825896 9.989924 8.634712 35 H 11.661021 12.733155 12.676059 11.523419 10.334236 36 H 6.256169 7.331686 7.328468 6.236530 4.935833 37 H 2.861548 4.192158 5.248118 5.290941 4.308186 38 H 1.085142 2.130712 3.389025 3.876578 3.407968 39 H 2.147527 1.084384 2.158567 3.411868 3.875868 40 H 3.876111 3.411698 2.158807 1.084624 2.147553 41 H 3.396681 3.875843 3.399013 2.146275 1.084424 42 H 8.152784 9.306276 9.444849 8.451601 7.167772 43 H 7.562555 8.820211 9.216224 8.438897 7.117182 31 32 33 34 35 31 C 0.000000 32 H 15.228721 0.000000 33 H 12.816390 4.163659 0.000000 34 H 12.215071 4.928521 3.588087 0.000000 35 H 13.911592 5.381948 6.998228 4.274847 0.000000 36 H 8.643087 6.714941 5.452039 4.528282 5.948202 37 H 6.573478 10.624879 7.185255 7.187485 10.483005 38 H 4.577692 12.389357 9.184101 9.048942 11.906507 39 H 2.670910 14.526497 11.533420 11.254529 13.708445 40 H 2.673266 13.229991 11.366895 10.507871 11.659438 41 H 4.594303 10.814752 8.946289 8.072769 9.452083 42 H 10.764821 4.604240 3.835588 4.498137 6.088461 43 H 10.588207 5.162899 2.769538 4.404273 7.145825 36 37 38 39 40 36 H 0.000000 37 H 5.542721 0.000000 38 H 6.603428 2.179436 0.000000 39 H 8.331784 4.632011 2.455028 0.000000 40 H 6.565459 6.318618 4.961147 4.305789 0.000000 41 H 4.129263 4.797720 4.300792 4.960222 2.480662 42 H 2.720869 6.919675 8.302814 10.225373 8.814346 43 H 3.395440 5.863652 7.491171 9.623980 8.999245 41 42 43 41 H 0.000000 42 H 6.460719 0.000000 43 H 6.642794 1.782021 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): 0.3451066 0.0570217 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 2809.5090043463 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ 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-31113.chk" B after Tr= -0.001632 0.000873 -0.000460 Rot= 1.000000 -0.000014 0.000006 0.000061 Ang= -0.01 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37002432. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 218. Iteration 1 A*A^-1 deviation from orthogonality is 2.20D-15 for 2302 2123. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 218. Iteration 1 A^-1*A deviation from orthogonality is 2.07D-15 for 3336 2671. Error on total polarization charges = 0.00899 SCF Done: E(RM06L) = -1754.61474974 A.U. after 8 cycles NFock= 8 Conv=0.71D-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 -0.000003123 0.000007102 -0.000019397 2 9 -0.000009628 -0.000004582 -0.000009276 3 9 -0.000018365 -0.000003951 -0.000015619 4 8 0.000028477 0.000052456 -0.000016819 5 1 -0.000026782 -0.000006598 0.000014420 6 7 -0.000002369 0.000003051 -0.000002817 7 7 -0.000009765 -0.000004179 0.000010280 8 7 0.000015885 0.000013250 -0.000008946 9 7 -0.000002966 -0.000001765 0.000008490 10 7 0.000008942 0.000000838 -0.000009347 11 6 0.000009328 -0.000022156 0.000011199 12 6 0.000000618 0.000009386 0.000000725 13 6 0.000003447 0.000006259 -0.000004124 14 6 -0.000018235 -0.000076491 0.000040959 15 6 -0.000011246 0.000060032 -0.000049556 16 6 -0.000007478 -0.000019459 0.000002044 17 6 0.000023790 0.000017309 0.000023978 18 6 0.000001390 -0.000010222 0.000000102 19 6 -0.000017853 -0.000012298 -0.000025420 20 6 0.000039242 -0.000015842 0.000049733 21 6 0.000013232 0.000002509 -0.000009116 22 6 0.000004138 -0.000005737 -0.000001165 23 6 -0.000004084 0.000003898 0.000015413 24 6 -0.000000467 0.000000412 -0.000007250 25 6 -0.000002257 0.000002155 -0.000004276 26 6 -0.000005682 0.000015998 0.000012131 27 6 0.000000959 0.000008089 -0.000017756 28 6 0.000006397 0.000006017 -0.000005072 29 6 0.000002087 -0.000016050 0.000001932 30 6 -0.000004517 -0.000003835 0.000001773 31 6 -0.000024956 0.000005984 0.000013924 32 1 0.000003645 -0.000000204 -0.000004912 33 1 -0.000000558 -0.000011515 -0.000000971 34 1 0.000004307 -0.000004943 -0.000000618 35 1 0.000006018 0.000007989 -0.000005457 36 1 -0.000001349 0.000002843 0.000000249 37 1 -0.000000425 -0.000003416 0.000006293 38 1 0.000000011 -0.000008523 -0.000003620 39 1 -0.000003497 -0.000002808 0.000008401 40 1 -0.000003088 0.000010702 0.000000931 41 1 0.000000019 0.000004855 -0.000005979 42 1 -0.000001626 0.000004953 0.000001248 43 1 0.000008386 -0.000011516 0.000003287 ------------------------------------------------------------------- Cartesian Forces: Max 0.000076491 RMS 0.000016012 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000046140 RMS 0.000007369 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= -6.16D-08 DEPred=-6.47D-08 R= 9.52D-01 Trust test= 9.52D-01 RLast= 3.88D-03 DXMaxT set to 3.56D-01 ITU= 0 0 0 0 1 1 1 0 1 0 -1 1 0 Eigenvalues --- 0.00146 0.00576 0.00979 0.01098 0.01178 Eigenvalues --- 0.01253 0.01523 0.01580 0.01679 0.01779 Eigenvalues --- 0.01801 0.01827 0.02005 0.02041 0.02049 Eigenvalues --- 0.02117 0.02122 0.02127 0.02170 0.02171 Eigenvalues --- 0.02175 0.02189 0.02206 0.02211 0.02213 Eigenvalues --- 0.02232 0.02277 0.02300 0.02315 0.02362 Eigenvalues --- 0.02448 0.02477 0.02485 0.03397 0.03647 Eigenvalues --- 0.05101 0.05327 0.05522 0.06970 0.07255 Eigenvalues --- 0.08315 0.08489 0.09313 0.12653 0.13904 Eigenvalues --- 0.15790 0.15950 0.15999 0.15999 0.16001 Eigenvalues --- 0.16003 0.16005 0.16025 0.16064 0.16147 Eigenvalues --- 0.16545 0.17381 0.20506 0.22054 0.22719 Eigenvalues --- 0.22967 0.23408 0.23542 0.23677 0.23827 Eigenvalues --- 0.23967 0.24017 0.24687 0.24929 0.24984 Eigenvalues --- 0.25002 0.25051 0.25668 0.25687 0.26101 Eigenvalues --- 0.26530 0.28045 0.29985 0.32689 0.34111 Eigenvalues --- 0.34300 0.34722 0.34846 0.35045 0.35077 Eigenvalues --- 0.35141 0.35181 0.35299 0.35433 0.35597 Eigenvalues --- 0.35654 0.36140 0.36757 0.38055 0.38785 Eigenvalues --- 0.40384 0.41319 0.41438 0.41805 0.42290 Eigenvalues --- 0.43629 0.44184 0.44538 0.45199 0.45409 Eigenvalues --- 0.45996 0.46544 0.46663 0.46734 0.48704 Eigenvalues --- 0.48879 0.49857 0.50881 0.51188 0.52502 Eigenvalues --- 0.53226 0.53813 0.54815 0.55201 0.55968 Eigenvalues --- 0.59071 0.65857 1.22496 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 13 12 11 10 9 8 7 6 5 4 RFO step: Lambda=-9.39590834D-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: 1.56345 -0.20438 -0.49123 0.07523 0.05693 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00079184 RMS(Int)= 0.00000026 Iteration 2 RMS(Cart)= 0.00000043 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.37748 -0.00001 -0.00000 -0.00004 -0.00005 3.37744 R2 3.19534 0.00002 0.00000 0.00002 0.00002 3.19536 R3 2.55070 0.00001 0.00000 0.00003 0.00004 2.55073 R4 2.59207 -0.00002 -0.00007 -0.00005 -0.00012 2.59195 R5 1.82723 0.00003 0.00004 0.00001 0.00005 1.82728 R6 2.67785 -0.00005 -0.00001 -0.00010 -0.00011 2.67775 R7 2.57158 -0.00001 0.00001 -0.00002 -0.00001 2.57157 R8 2.49835 -0.00000 -0.00001 0.00002 0.00001 2.49836 R9 2.57346 -0.00001 -0.00001 -0.00001 -0.00002 2.57344 R10 2.50372 0.00001 -0.00001 0.00001 0.00001 2.50373 R11 2.55218 0.00000 -0.00000 -0.00001 -0.00001 2.55217 R12 2.72646 0.00000 -0.00001 0.00004 0.00003 2.72649 R13 2.53934 0.00000 -0.00000 0.00001 0.00000 2.53934 R14 2.53887 -0.00000 -0.00000 0.00001 0.00001 2.53888 R15 2.20871 -0.00001 -0.00001 -0.00000 -0.00001 2.20870 R16 2.04343 0.00001 0.00001 0.00001 0.00002 2.04345 R17 2.04131 0.00001 0.00003 -0.00000 0.00003 2.04133 R18 2.93002 0.00002 -0.00004 0.00008 0.00004 2.93006 R19 2.05678 0.00001 0.00004 -0.00001 0.00003 2.05681 R20 2.06531 0.00001 0.00002 0.00001 0.00003 2.06535 R21 2.94996 0.00003 0.00003 0.00012 0.00016 2.95012 R22 2.79053 -0.00001 -0.00000 -0.00007 -0.00007 2.79046 R23 2.63826 0.00000 0.00001 0.00000 0.00001 2.63828 R24 2.63526 -0.00002 -0.00001 -0.00004 -0.00005 2.63520 R25 2.62363 -0.00001 -0.00000 -0.00001 -0.00001 2.62361 R26 2.04694 0.00000 0.00002 -0.00001 0.00001 2.04695 R27 2.63917 -0.00001 -0.00001 -0.00002 -0.00003 2.63914 R28 2.60520 -0.00001 -0.00002 -0.00000 -0.00003 2.60517 R29 2.05769 0.00001 0.00002 -0.00000 0.00002 2.05771 R30 2.58618 0.00002 0.00003 0.00004 0.00006 2.58625 R31 2.60889 0.00000 0.00001 -0.00000 0.00001 2.60890 R32 2.05028 0.00000 0.00002 -0.00000 0.00002 2.05030 R33 2.64913 -0.00000 -0.00000 0.00000 -0.00000 2.64913 R34 2.04387 0.00001 0.00002 -0.00000 0.00002 2.04389 R35 2.76926 0.00000 -0.00003 0.00001 -0.00002 2.76924 R36 2.65087 0.00000 -0.00001 0.00001 0.00000 2.65087 R37 2.65195 -0.00000 -0.00001 -0.00001 -0.00002 2.65194 R38 2.61654 -0.00001 -0.00001 0.00000 -0.00001 2.61654 R39 2.05062 0.00001 0.00004 0.00000 0.00004 2.05066 R40 2.65207 -0.00000 -0.00000 -0.00000 -0.00001 2.65207 R41 2.04919 0.00001 0.00002 0.00000 0.00003 2.04922 R42 2.65316 -0.00001 -0.00001 -0.00001 -0.00002 2.65314 R43 2.69234 0.00001 0.00002 0.00001 0.00003 2.69237 R44 2.61524 0.00000 0.00001 0.00001 0.00001 2.61525 R45 2.04964 0.00001 0.00002 0.00000 0.00003 2.04967 R46 2.04926 0.00001 0.00002 0.00000 0.00002 2.04929 A1 1.54875 0.00000 -0.00001 0.00001 0.00000 1.54876 A2 1.89435 0.00000 -0.00003 0.00004 0.00001 1.89436 A3 1.78260 -0.00000 -0.00002 -0.00001 -0.00002 1.78257 A4 1.77484 -0.00000 -0.00006 0.00004 -0.00002 1.77482 A5 1.91569 -0.00000 0.00005 -0.00004 0.00001 1.91570 A6 2.10481 0.00000 -0.00002 0.00005 0.00003 2.10484 A7 2.25474 -0.00000 -0.00004 -0.00001 -0.00005 2.25469 A8 1.95331 0.00000 -0.00002 -0.00000 -0.00002 1.95329 A9 2.02188 0.00001 0.00005 -0.00002 0.00002 2.02191 A10 2.14687 -0.00000 -0.00003 0.00000 -0.00003 2.14685 A11 2.11438 -0.00000 -0.00002 0.00002 0.00000 2.11439 A12 1.92963 0.00000 -0.00002 0.00003 0.00001 1.92964 A13 2.21848 -0.00001 -0.00000 -0.00003 -0.00003 2.21844 A14 2.13507 0.00001 0.00003 0.00000 0.00003 2.13510 A15 1.94462 0.00001 -0.00003 0.00010 0.00007 1.94469 A16 1.88143 -0.00000 0.00003 -0.00003 0.00000 1.88143 A17 1.91188 -0.00001 -0.00006 -0.00002 -0.00008 1.91180 A18 1.92763 -0.00001 -0.00000 -0.00002 -0.00002 1.92761 A19 1.88609 -0.00000 0.00004 -0.00001 0.00003 1.88612 A20 1.91219 0.00000 0.00002 -0.00001 0.00001 1.91220 A21 1.81932 0.00001 0.00000 0.00007 0.00007 1.81940 A22 1.94199 -0.00001 0.00002 -0.00001 0.00001 1.94200 A23 1.95827 0.00000 0.00012 -0.00007 0.00006 1.95832 A24 1.89900 -0.00000 -0.00010 -0.00001 -0.00011 1.89889 A25 1.93367 -0.00001 -0.00007 -0.00003 -0.00010 1.93356 A26 1.90952 0.00001 0.00001 0.00005 0.00006 1.90958 A27 2.09029 -0.00003 0.00001 -0.00009 -0.00008 2.09021 A28 2.11984 0.00001 -0.00004 0.00005 0.00001 2.11985 A29 2.06663 0.00002 0.00002 0.00005 0.00008 2.06671 A30 2.07889 -0.00001 -0.00001 -0.00002 -0.00003 2.07886 A31 2.12455 0.00000 0.00004 -0.00001 0.00003 2.12458 A32 2.07827 0.00001 -0.00003 0.00003 0.00000 2.07827 A33 2.06730 0.00000 -0.00000 0.00000 -0.00000 2.06730 A34 2.08713 -0.00001 -0.00000 -0.00001 -0.00002 2.08711 A35 2.12806 0.00001 0.00001 0.00001 0.00002 2.12807 A36 2.05885 -0.00000 -0.00002 -0.00001 -0.00003 2.05882 A37 2.07237 0.00001 0.00004 0.00003 0.00007 2.07244 A38 2.15120 -0.00001 -0.00002 -0.00002 -0.00004 2.15117 A39 2.10841 0.00001 0.00004 0.00003 0.00007 2.10848 A40 2.05746 0.00002 0.00001 0.00007 0.00008 2.05754 A41 2.10051 -0.00000 0.00003 -0.00001 0.00002 2.10053 A42 2.12349 -0.00002 -0.00005 -0.00006 -0.00010 2.12338 A43 2.23341 -0.00001 0.00007 -0.00010 -0.00004 2.23337 A44 2.04297 0.00001 -0.00001 0.00005 0.00004 2.04301 A45 2.00658 0.00000 -0.00005 0.00005 -0.00000 2.00657 A46 1.96694 -0.00000 0.00001 0.00000 0.00002 1.96696 A47 2.18579 -0.00001 0.00002 -0.00006 -0.00004 2.18574 A48 2.12902 0.00001 -0.00004 0.00007 0.00003 2.12905 A49 1.95206 -0.00001 -0.00000 -0.00001 -0.00001 1.95205 A50 2.09854 0.00000 0.00003 -0.00000 0.00002 2.09856 A51 2.23254 0.00000 -0.00002 0.00001 -0.00001 2.23253 A52 2.00353 0.00000 0.00001 -0.00000 0.00001 2.00353 A53 2.09789 -0.00000 -0.00000 0.00000 -0.00000 2.09789 A54 2.18175 0.00000 -0.00001 0.00000 -0.00001 2.18174 A55 2.12023 0.00000 -0.00003 0.00001 -0.00003 2.12020 A56 2.08581 0.00000 0.00002 -0.00000 0.00002 2.08583 A57 2.07715 -0.00000 0.00001 -0.00001 0.00000 2.07715 A58 2.10742 0.00000 -0.00001 0.00001 -0.00000 2.10741 A59 2.10323 -0.00000 -0.00001 -0.00001 -0.00002 2.10320 A60 2.07253 0.00000 0.00003 0.00000 0.00003 2.07256 A61 2.09069 0.00000 0.00001 -0.00000 0.00001 2.09070 A62 2.10109 0.00000 -0.00001 0.00001 -0.00000 2.10109 A63 2.09140 -0.00000 -0.00000 -0.00000 -0.00001 2.09140 A64 2.09291 -0.00000 0.00000 -0.00000 -0.00000 2.09290 A65 2.09406 0.00000 -0.00000 0.00000 -0.00000 2.09406 A66 2.09621 0.00000 0.00000 0.00000 0.00000 2.09622 A67 2.09073 0.00000 -0.00000 0.00001 0.00001 2.09074 A68 2.09062 -0.00000 -0.00000 -0.00000 -0.00000 2.09062 A69 2.10183 -0.00000 0.00000 -0.00001 -0.00000 2.10183 A70 2.10747 -0.00000 -0.00001 -0.00000 -0.00001 2.10746 A71 2.07573 -0.00000 0.00002 0.00001 0.00002 2.07575 A72 2.09999 0.00000 -0.00001 -0.00000 -0.00002 2.09997 A73 3.14126 0.00000 0.00005 -0.00003 0.00002 3.14128 A74 3.14147 0.00002 -0.00008 0.00066 0.00058 3.14205 D1 -0.01439 -0.00000 0.00007 -0.00015 -0.00009 -0.01448 D2 3.07028 -0.00000 -0.00005 0.00000 -0.00005 3.07023 D3 0.00516 0.00000 -0.00008 0.00015 0.00007 0.00523 D4 3.13718 0.00000 -0.00013 0.00009 -0.00004 3.13714 D5 -2.97988 -0.00001 -0.00005 -0.00064 -0.00069 -2.98057 D6 -0.93599 -0.00001 -0.00016 -0.00062 -0.00078 -0.93677 D7 1.20995 -0.00000 -0.00004 -0.00061 -0.00064 1.20931 D8 0.00349 -0.00000 0.00007 -0.00018 -0.00012 0.00338 D9 3.13480 0.00000 -0.00003 0.00002 -0.00001 3.13479 D10 -0.01207 0.00000 -0.00003 0.00008 0.00005 -0.01202 D11 3.13343 0.00000 -0.00007 0.00008 0.00001 3.13343 D12 -0.01341 -0.00000 0.00005 -0.00014 -0.00010 -0.01350 D13 -3.03179 -0.00000 0.00011 -0.00012 -0.00001 -3.03180 D14 0.00614 0.00000 -0.00007 0.00021 0.00013 0.00628 D15 -3.12537 0.00000 0.00002 0.00000 0.00002 -3.12534 D16 0.01695 0.00000 -0.00001 0.00004 0.00003 0.01698 D17 -3.12832 0.00000 0.00003 0.00004 0.00007 -3.12825 D18 3.02163 0.00000 -0.00008 0.00003 -0.00005 3.02158 D19 -0.12364 0.00000 -0.00005 0.00003 -0.00002 -0.12366 D20 1.72406 -0.00000 -0.00009 0.00002 -0.00007 1.72399 D21 -0.39360 -0.00000 -0.00010 0.00001 -0.00009 -0.39368 D22 -2.47314 0.00000 -0.00010 0.00006 -0.00005 -2.47318 D23 -1.26775 -0.00000 -0.00002 0.00005 0.00003 -1.26773 D24 2.89778 0.00000 -0.00002 0.00003 0.00001 2.89779 D25 0.81824 0.00000 -0.00003 0.00008 0.00005 0.81828 D26 0.01983 0.00000 -0.00004 0.00011 0.00007 0.01990 D27 -3.06695 0.00000 0.00007 -0.00003 0.00004 -3.06691 D28 -0.01620 0.00000 -0.00002 0.00001 -0.00002 -0.01621 D29 3.13156 0.00000 0.00009 -0.00003 0.00006 3.13162 D30 1.18802 -0.00000 0.00005 -0.00001 0.00003 1.18805 D31 -0.88541 0.00000 0.00007 -0.00003 0.00003 -0.88538 D32 -2.98531 -0.00000 0.00016 -0.00007 0.00009 -2.98522 D33 -3.00464 -0.00000 0.00007 -0.00001 0.00006 -3.00458 D34 1.20511 0.00000 0.00009 -0.00003 0.00006 1.20517 D35 -0.89479 -0.00000 0.00019 -0.00007 0.00012 -0.89467 D36 -0.91321 -0.00000 0.00012 -0.00004 0.00008 -0.91313 D37 -2.98664 0.00000 0.00014 -0.00006 0.00008 -2.98656 D38 1.19665 0.00000 0.00023 -0.00010 0.00013 1.19678 D39 -0.08584 -0.00000 -0.00007 0.00007 -0.00000 -0.08585 D40 -3.10396 -0.00000 -0.00001 -0.00001 -0.00001 -3.10397 D41 1.90892 0.00000 -0.00011 0.00014 0.00003 1.90894 D42 -1.10920 0.00000 -0.00005 0.00006 0.00002 -1.10918 D43 -2.25951 -0.00000 -0.00026 0.00013 -0.00013 -2.25964 D44 1.00556 -0.00000 -0.00019 0.00005 -0.00014 1.00542 D45 0.20877 0.00000 -0.00003 -0.00007 -0.00010 0.20867 D46 -2.95713 0.00000 -0.00004 0.00001 -0.00003 -2.95716 D47 -1.81665 -0.00000 -0.00007 -0.00009 -0.00016 -1.81681 D48 1.30063 -0.00000 -0.00008 -0.00001 -0.00009 1.30054 D49 2.37291 0.00000 0.00009 -0.00009 0.00000 2.37292 D50 -0.79299 0.00000 0.00008 -0.00001 0.00007 -0.79292 D51 -3.03960 0.00000 0.00003 0.00003 0.00006 -3.03954 D52 0.04327 -0.00000 -0.00001 0.00003 0.00002 0.04329 D53 -0.01774 0.00000 -0.00004 0.00010 0.00007 -0.01767 D54 3.06513 0.00000 -0.00008 0.00011 0.00003 3.06516 D55 -0.00961 -0.00001 -0.00001 -0.00011 -0.00012 -0.00974 D56 3.06912 -0.00000 -0.00007 -0.00002 -0.00010 3.06903 D57 -3.02935 -0.00000 0.00006 -0.00018 -0.00012 -3.02948 D58 0.04939 -0.00000 -0.00000 -0.00009 -0.00010 0.04929 D59 -3.13891 0.00000 -0.00006 0.00007 0.00001 -3.13890 D60 -0.03783 -0.00000 0.00005 -0.00003 0.00002 -0.03781 D61 0.05983 0.00000 -0.00002 0.00007 0.00005 0.05988 D62 -3.12227 0.00000 0.00009 -0.00003 0.00006 -3.12221 D63 -3.12073 -0.00000 0.00009 -0.00016 -0.00007 -3.12081 D64 0.06147 -0.00000 0.00003 -0.00015 -0.00012 0.06135 D65 0.06181 -0.00000 -0.00002 -0.00006 -0.00008 0.06173 D66 -3.03917 -0.00000 -0.00009 -0.00005 -0.00013 -3.03930 D67 -0.02996 0.00000 -0.00002 0.00008 0.00006 -0.02990 D68 3.06905 0.00000 0.00005 0.00006 0.00011 3.06916 D69 3.05197 0.00000 -0.00003 0.00010 0.00006 3.05204 D70 -0.02524 0.00000 0.00003 0.00000 0.00003 -0.02520 D71 0.03485 0.00000 0.00007 -0.00004 0.00003 0.03489 D72 3.11453 0.00000 -0.00005 0.00012 0.00007 3.11460 D73 -3.08286 -0.00000 0.00008 -0.00012 -0.00004 -3.08289 D74 -0.00318 0.00000 -0.00004 0.00004 0.00000 -0.00318 D75 0.00499 -0.00000 0.00008 -0.00013 -0.00005 0.00494 D76 3.14008 -0.00000 -0.00004 -0.00009 -0.00013 3.13995 D77 -3.12612 -0.00000 0.00013 -0.00006 0.00008 -3.12604 D78 0.00897 -0.00000 0.00002 -0.00002 -0.00000 0.00897 D79 -3.08984 0.00000 0.00125 0.00007 0.00132 -3.08852 D80 0.04902 0.00000 0.00125 0.00005 0.00131 0.05033 D81 0.05858 0.00000 0.00138 0.00003 0.00141 0.05999 D82 -3.08574 0.00000 0.00138 0.00001 0.00139 -3.08435 D83 3.14053 -0.00000 0.00001 -0.00001 -0.00000 3.14052 D84 0.00429 0.00000 0.00011 -0.00002 0.00009 0.00439 D85 0.00165 -0.00000 0.00001 -0.00000 0.00001 0.00166 D86 -3.13458 0.00000 0.00011 -0.00000 0.00010 -3.13447 D87 -3.14062 0.00000 -0.00001 0.00001 0.00000 -3.14062 D88 0.00125 -0.00000 -0.00001 0.00001 -0.00000 0.00125 D89 -0.00169 0.00000 -0.00001 -0.00000 -0.00001 -0.00170 D90 3.14018 -0.00000 -0.00001 -0.00000 -0.00001 3.14017 D91 -0.00066 0.00000 -0.00001 0.00001 -0.00000 -0.00066 D92 -3.14028 0.00000 0.00003 -0.00000 0.00003 -3.14025 D93 3.13566 0.00000 -0.00011 0.00001 -0.00009 3.13557 D94 -0.00396 -0.00000 -0.00006 -0.00000 -0.00006 -0.00402 D95 -0.00031 -0.00000 0.00001 -0.00002 -0.00001 -0.00032 D96 -3.14056 -0.00000 0.00003 -0.00003 0.00000 -3.14056 D97 3.13932 -0.00000 -0.00003 -0.00001 -0.00004 3.13928 D98 -0.00093 -0.00000 -0.00002 -0.00001 -0.00003 -0.00096 D99 0.00028 0.00000 -0.00001 0.00002 0.00001 0.00028 D100 -3.14126 0.00000 -0.00002 -0.00000 -0.00002 -3.14128 D101 3.14052 0.00000 -0.00003 0.00003 -0.00000 3.14052 D102 -0.00101 0.00000 -0.00004 0.00001 -0.00003 -0.00104 D103 0.00074 -0.00000 0.00001 -0.00001 0.00000 0.00074 D104 -3.14114 -0.00000 0.00001 -0.00001 0.00001 -3.14113 D105 -3.14091 0.00000 0.00002 0.00001 0.00003 -3.14088 D106 0.00040 0.00000 0.00003 0.00001 0.00004 0.00043 Item Value Threshold Converged? Maximum Force 0.000046 0.000002 NO RMS Force 0.000007 0.000001 NO Maximum Displacement 0.004668 0.000006 NO RMS Displacement 0.000792 0.000004 NO Predicted change in Energy=-4.607278D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.179940 5.356091 7.776137 2 9 0 0.038696 7.366149 1.074560 3 9 0 2.832946 10.168229 4.824886 4 8 0 2.571975 5.935332 5.053585 5 1 0 1.621992 5.754988 5.050351 6 7 0 4.941642 6.171164 1.646251 7 7 0 4.795501 8.216463 2.633509 8 7 0 4.642279 7.222551 3.551757 9 7 0 1.776054 7.736604 8.787836 10 7 0 0.076015 9.100518 16.077776 11 6 0 4.975144 7.525455 1.517427 12 6 0 4.720349 6.020555 2.940944 13 6 0 4.283166 7.530862 4.914713 14 6 0 2.764437 7.335294 5.158281 15 6 0 1.974621 8.099945 4.049840 16 6 0 1.292483 7.382820 3.065177 17 6 0 0.697439 8.072528 2.017437 18 6 0 0.722735 9.466845 1.942184 19 6 0 1.426232 10.153684 2.908556 20 6 0 2.049187 9.487160 3.928698 21 6 0 2.375355 7.854395 6.484796 22 6 0 2.090670 7.134982 7.628198 23 6 0 1.808182 5.511448 9.418344 24 6 0 1.628167 6.851687 9.787880 25 6 0 1.295771 7.314018 11.138143 26 6 0 1.196988 6.420265 12.214824 27 6 0 0.883186 6.873879 13.484828 28 6 0 0.661560 8.242672 13.701296 29 6 0 0.759149 9.145674 12.630673 30 6 0 1.073466 8.680846 11.365600 31 6 0 0.339653 8.714081 15.006683 32 1 0 5.146182 8.023238 0.572824 33 1 0 4.613644 5.090554 3.480017 34 1 0 1.260808 6.300090 3.067962 35 1 0 0.158402 9.958868 1.151536 36 1 0 2.321932 8.932257 6.596692 37 1 0 1.726525 4.632855 10.043819 38 1 0 1.370541 5.359230 12.067654 39 1 0 0.809568 6.177937 14.313179 40 1 0 0.587723 10.203141 12.800428 41 1 0 1.151481 9.370786 10.532596 42 1 0 4.569553 8.562811 5.108910 43 1 0 4.823659 6.867043 5.594209 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.316857 0.000000 3 F 5.682691 5.452012 0.000000 4 O 2.810961 4.929238 4.247096 0.000000 5 H 2.810753 4.572700 4.581914 0.966955 0.000000 6 N 6.772506 5.078750 5.525110 4.157026 4.772963 7 N 6.439682 5.077455 3.530318 4.000549 4.687338 8 N 5.233753 5.229733 3.683960 2.863316 3.677181 9 N 2.617919 7.915193 4.768102 4.221694 4.233123 10 N 9.346896 15.103176 11.634785 11.738016 11.626983 11 C 7.189628 4.958833 4.744739 4.561592 5.182637 12 C 5.502207 5.216502 4.930996 3.014303 3.757651 13 C 4.164245 5.726206 3.011131 2.343753 3.202182 14 C 3.333474 4.909928 2.853309 1.417002 1.952996 15 C 4.632081 3.624714 2.369645 2.459651 2.573750 16 C 5.204647 2.352619 3.637046 2.772380 2.588306 17 C 6.537542 1.349789 4.102941 4.159289 3.927385 18 C 7.284006 2.373521 3.640728 5.056885 4.924149 19 C 6.875923 3.613745 2.377262 4.869124 4.896339 20 C 5.646735 4.084956 1.371600 3.762202 3.920422 21 C 2.819091 5.913461 2.884184 2.402047 2.651924 22 C 1.787262 6.871259 4.196442 2.880875 2.961306 23 C 1.690913 8.728673 6.620847 4.451312 4.378738 24 C 2.566782 8.872037 6.089520 4.913658 4.862815 25 C 3.989777 10.141926 7.096946 6.367992 6.292711 26 C 4.669112 11.240188 8.445993 7.308153 7.207836 27 C 6.047678 12.448705 9.468311 8.649783 8.540384 28 C 6.763530 12.672439 9.338808 9.151852 9.052615 29 C 6.320293 11.714500 8.141042 8.426440 8.348804 30 C 5.016226 10.426154 6.934625 7.044495 6.981683 31 C 8.181904 14.000413 10.583008 10.572080 10.465619 32 H 8.234074 5.173965 5.294532 5.573429 6.132953 33 H 4.944701 5.647540 5.546380 2.712596 3.443458 34 H 4.889053 2.569766 4.530000 2.407261 2.087452 35 H 8.316100 2.596622 4.548684 6.102473 5.917387 36 H 3.768318 6.177363 2.219923 3.380128 3.602239 37 H 2.423023 9.527186 7.687769 5.226248 5.119066 38 H 4.367180 11.253873 8.816053 7.139503 7.032951 39 H 6.729508 13.314170 10.490196 9.428946 9.308002 40 H 7.160485 12.076669 8.285622 9.064493 8.995525 41 H 4.977305 9.731973 6.003432 6.621156 6.584100 42 H 4.807016 6.183579 2.381982 3.301064 4.071291 43 H 3.746069 6.600925 3.930983 2.496085 3.432655 6 7 8 9 10 6 N 0.000000 7 N 2.275804 0.000000 8 N 2.196813 1.361806 0.000000 9 N 7.967044 6.871904 5.991328 0.000000 10 N 15.508848 14.275974 13.463977 7.608786 0.000000 11 C 1.360816 1.324916 2.083518 7.945917 15.442994 12 C 1.322076 2.218597 1.350549 6.767558 14.269982 13 C 3.600724 2.436478 1.442798 4.618336 12.032370 14 C 4.292991 3.357998 2.473847 3.783071 11.383278 15 C 4.277926 3.158629 2.852071 4.756054 12.217901 16 C 4.098515 3.626628 3.388743 5.753940 13.181731 17 C 4.665429 4.146610 4.317217 6.864004 14.111558 18 C 5.361741 4.316111 4.794831 7.139059 14.155120 19 C 5.460036 3.896210 4.398660 6.366363 13.280083 20 C 4.956984 3.291569 3.463331 5.172067 12.314342 21 C 5.729800 4.562961 3.760437 2.382652 9.943091 22 C 6.696317 5.782095 4.809963 1.343761 8.906040 23 C 8.405905 7.891462 6.736232 2.312983 7.760790 24 C 8.816368 7.942269 6.936255 1.343517 6.857785 25 C 10.232034 9.240742 8.292209 2.435815 5.392528 26 C 11.215134 10.391209 9.357480 3.716492 4.833501 27 C 12.534623 11.612918 10.626300 4.858317 3.511812 28 C 12.958948 11.814654 10.949881 5.063624 2.593535 29 C 12.124293 10.821222 10.060010 4.217460 3.514433 30 C 10.757650 9.503610 8.713162 2.833741 4.834836 31 C 14.357781 13.160458 12.326905 6.456994 1.168794 32 H 2.150409 2.099222 3.125549 8.884049 16.348415 33 H 2.153601 3.243602 2.133396 6.574681 13.977604 34 H 3.947964 4.044167 3.538267 5.919967 13.360442 35 H 6.121343 5.170582 5.775262 8.115931 14.951128 36 H 6.244468 4.726280 4.192700 2.555129 9.744918 37 H 9.122638 8.784848 7.573310 3.348612 7.687186 38 H 11.046159 10.435383 9.311108 4.071063 5.635079 39 H 13.323857 12.508315 11.471229 5.821766 3.491903 40 H 12.634442 11.181169 10.529067 4.857657 3.495516 41 H 10.176936 8.775358 8.095226 2.470795 5.654971 42 H 4.224740 2.509705 2.055799 4.692628 11.865793 43 H 4.010554 3.253840 2.081080 4.499254 11.723213 11 12 13 14 15 11 C 0.000000 12 C 2.087114 0.000000 13 C 3.467046 2.523473 0.000000 14 C 4.263707 3.235848 1.550519 0.000000 15 C 3.968160 3.618361 2.530068 1.561135 0.000000 16 C 3.997232 3.690727 3.519500 2.559295 1.396116 17 C 4.341434 4.609475 4.641664 3.831566 2.400543 18 C 4.693868 5.371718 5.025995 4.365242 2.806751 19 C 4.630076 5.285358 4.366456 3.846477 2.412697 20 C 4.268926 4.486436 3.128896 2.579532 1.394490 21 C 5.616213 4.628267 2.491902 1.476650 2.479898 22 C 6.768616 5.488852 3.510948 2.567991 3.708000 23 C 8.747020 7.120156 5.521438 4.731699 5.962286 24 C 8.947435 7.558631 5.590891 4.791469 5.882455 25 C 10.302459 8.977464 6.906710 6.157612 7.163976 26 C 11.398693 9.928681 8.003097 7.286219 8.372156 27 C 12.664413 11.252799 9.243288 8.548883 9.576715 28 C 12.944808 11.713101 9.530306 8.844689 9.741411 29 C 11.995997 10.924665 8.634949 7.945772 8.729353 30 C 10.655727 9.557810 7.296478 6.572725 7.393907 31 C 14.312953 13.115931 10.899503 10.235803 11.095165 32 H 1.081350 3.130505 4.454124 5.212714 4.706838 33 H 3.148203 1.080226 2.850030 3.357825 4.042966 34 H 4.207370 3.473139 3.749658 2.775244 2.170965 35 H 5.408917 6.286784 6.088546 5.452392 3.892868 36 H 5.900640 5.253085 2.939286 2.194341 2.701819 37 H 9.571835 7.831956 6.422040 5.678813 6.928928 38 H 11.357507 9.744506 8.022714 7.320329 8.494808 39 H 13.524019 12.026916 10.110760 9.432558 10.506550 40 H 12.398612 11.479636 9.109439 8.447784 9.106026 41 H 9.964883 9.032942 6.689796 5.968929 6.657230 42 H 3.760234 3.344530 1.088416 2.183502 2.840695 43 H 4.132385 2.786939 1.092934 2.156313 3.467296 16 17 18 19 20 16 C 0.000000 17 C 1.388356 0.000000 18 C 2.434930 1.396575 0.000000 19 C 2.778508 2.378328 1.378598 0.000000 20 C 2.397189 2.735201 2.388750 1.368582 0.000000 21 C 3.617843 4.777058 5.095731 4.356266 3.050565 22 C 4.638931 5.856681 6.295997 5.641725 4.384149 23 C 6.643095 7.909887 8.527387 8.004598 6.782373 24 C 6.752001 7.920637 8.319483 7.633417 6.438400 25 C 8.073260 9.171729 9.461961 8.706712 7.567449 26 C 9.200635 10.342448 10.725377 10.029836 8.876485 27 C 10.440099 11.531363 11.831393 11.086458 9.975391 28 C 10.689454 11.685152 11.822819 10.987262 9.948765 29 C 9.741191 10.667531 10.693375 9.796971 8.803702 30 C 8.404157 9.375478 9.462641 8.591582 7.543851 31 C 12.053203 13.010001 13.091774 12.231835 11.235743 32 H 4.633891 4.677675 4.850364 4.881851 4.795448 33 H 4.056684 5.134975 6.054422 6.010112 5.109588 34 H 1.083198 2.136007 3.403710 3.860436 3.394087 35 H 3.403555 2.144441 1.088891 2.175424 3.392670 36 H 3.991506 4.934338 4.950521 3.987043 2.738704 37 H 7.513464 8.792791 9.487441 9.026722 7.814288 38 H 9.227437 10.431774 10.946109 10.338228 9.151119 39 H 11.322654 12.441355 12.801015 12.093480 10.969278 40 H 10.160020 10.992017 10.884017 9.927471 9.019762 41 H 7.728792 8.625517 8.601641 7.669054 6.665650 42 H 4.038367 4.979040 5.063935 4.153661 2.932501 43 H 4.373927 5.592154 6.075676 5.436658 4.163728 21 22 23 24 25 21 C 0.000000 22 C 1.380568 0.000000 23 C 3.796945 2.433164 0.000000 24 C 3.531866 2.226745 1.401857 0.000000 25 C 4.807406 3.603282 2.543528 1.465418 0.000000 26 C 6.023164 4.727223 3.003299 2.502419 1.402781 27 C 7.224156 5.985509 4.387269 3.771328 2.422990 28 C 7.427363 6.336549 5.207494 4.264269 2.798994 29 C 6.484699 5.553430 4.962572 3.754868 2.422925 30 C 5.118612 4.170441 3.791661 2.478450 1.403344 31 C 8.803733 7.746075 6.606283 5.688997 4.223735 32 H 6.531263 7.739731 9.782359 9.933087 11.267414 33 H 4.655905 5.268062 6.581147 7.197485 8.637070 34 H 3.915716 4.709720 6.422533 6.752519 8.133701 35 H 6.147142 7.324967 9.531078 9.295226 10.393324 36 H 1.084971 2.085111 4.464034 3.872178 4.929146 37 H 4.844166 3.496922 1.081579 2.235709 2.927752 38 H 6.197080 4.835355 2.689524 2.737000 2.165820 39 H 8.157560 6.873583 5.039925 4.647836 3.407041 40 H 6.971330 6.198744 5.911006 4.624955 3.407572 41 H 4.492437 3.783705 4.070295 2.669773 2.148906 42 H 2.685036 3.811872 5.958793 5.785539 6.973435 43 H 2.786072 3.417327 5.055170 5.272407 6.586424 26 27 28 29 30 26 C 0.000000 27 C 1.384611 0.000000 28 C 2.411938 1.403413 0.000000 29 C 2.791503 2.430230 1.403984 0.000000 30 C 2.417988 2.791498 2.411874 1.383932 0.000000 31 C 3.713636 2.449043 1.424742 2.451056 3.714441 32 H 12.397654 13.646025 13.875040 12.880125 11.554370 33 H 9.473042 10.825563 11.403041 10.725466 9.359779 34 H 9.147874 10.439489 10.825918 9.989717 8.634460 35 H 11.661764 12.733915 12.676552 11.523575 10.334302 36 H 6.256118 7.331666 7.328558 6.236727 4.936027 37 H 2.861556 4.192130 5.248052 5.290856 4.308111 38 H 1.085161 2.130742 3.389052 3.876590 3.407971 39 H 2.147536 1.084399 2.158573 3.411867 3.875877 40 H 3.876117 3.411698 2.158808 1.084638 2.147571 41 H 3.396695 3.875848 3.399018 2.146282 1.084435 42 H 8.152222 9.305794 9.444787 8.451972 7.168175 43 H 7.562070 8.819821 9.216304 8.439444 7.117779 31 32 33 34 35 31 C 0.000000 32 H 15.228797 0.000000 33 H 12.816434 4.163652 0.000000 34 H 12.215111 4.928598 3.588073 0.000000 35 H 13.912134 5.381405 6.997963 4.274886 0.000000 36 H 8.643205 6.714885 5.451998 4.528380 5.948489 37 H 6.573419 10.624900 7.185294 7.187430 10.483231 38 H 4.577734 12.388846 9.183540 9.049404 11.907460 39 H 2.670917 14.526139 11.533031 11.254930 13.709425 40 H 2.673275 13.230488 11.367350 10.507509 11.659361 41 H 4.594321 10.815293 8.946832 8.072291 9.451790 42 H 10.764797 4.604314 3.835597 4.498129 6.088353 43 H 10.588320 5.162859 2.769445 4.404233 7.145723 36 37 38 39 40 36 H 0.000000 37 H 5.542748 0.000000 38 H 6.603264 2.179507 0.000000 39 H 8.331729 4.632010 2.455067 0.000000 40 H 6.565742 6.318531 4.961172 4.305798 0.000000 41 H 4.129600 4.797662 4.300810 4.960242 2.480666 42 H 2.720622 6.919588 8.301851 10.224661 8.815050 43 H 3.395396 5.863690 7.490194 9.623317 9.000127 41 42 43 41 H 0.000000 42 H 6.461610 0.000000 43 H 6.643890 1.782054 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): 0.3451296 0.0570211 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 2809.5129196403 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ 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-31113.chk" B after Tr= -0.001228 0.000641 -0.000335 Rot= 1.000000 -0.000010 0.000002 0.000044 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= 37086768. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1511. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 2839 1363. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1511. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 3399 689. Error on total polarization charges = 0.00899 SCF Done: E(RM06L) = -1754.61474979 A.U. after 8 cycles NFock= 8 Conv=0.98D-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 0.000004571 -0.000003502 -0.000005414 2 9 -0.000002831 -0.000000282 -0.000002578 3 9 0.000001326 0.000009194 0.000002627 4 8 0.000004233 0.000029430 -0.000020462 5 1 -0.000003500 -0.000001998 0.000002250 6 7 0.000007325 0.000005092 0.000011422 7 7 0.000007546 -0.000005762 0.000006655 8 7 -0.000002669 0.000008172 0.000006826 9 7 -0.000001465 -0.000002608 0.000006359 10 7 -0.000013699 0.000000325 -0.000004584 11 6 -0.000004517 -0.000010374 -0.000009690 12 6 -0.000001944 -0.000006428 -0.000005000 13 6 0.000016696 -0.000000233 -0.000005782 14 6 -0.000000599 -0.000035303 0.000018188 15 6 -0.000009241 0.000023415 -0.000028552 16 6 -0.000002936 -0.000015069 0.000003146 17 6 0.000010846 0.000000689 0.000009198 18 6 0.000001213 0.000007211 -0.000002986 19 6 -0.000002482 -0.000014800 -0.000004476 20 6 0.000004463 -0.000009933 0.000003771 21 6 -0.000003437 0.000013103 0.000007792 22 6 -0.000001638 0.000003275 -0.000005612 23 6 -0.000008646 0.000000929 0.000021202 24 6 0.000002783 -0.000002972 -0.000013471 25 6 -0.000002234 -0.000003102 0.000000063 26 6 -0.000003369 0.000005102 0.000008493 27 6 -0.000001875 -0.000003214 -0.000006510 28 6 -0.000013613 0.000005238 0.000003323 29 6 -0.000001858 -0.000003860 -0.000004170 30 6 -0.000000775 0.000008720 0.000003212 31 6 0.000019801 0.000006124 0.000002564 32 1 0.000002199 -0.000001627 0.000002022 33 1 0.000000738 -0.000002270 -0.000002322 34 1 0.000005952 0.000000475 0.000005113 35 1 0.000006835 -0.000000136 0.000000002 36 1 0.000000421 -0.000005657 -0.000001922 37 1 -0.000000923 0.000003347 0.000001222 38 1 -0.000002118 0.000002369 -0.000000696 39 1 -0.000003526 0.000003052 0.000000415 40 1 -0.000001759 0.000002077 -0.000001142 41 1 -0.000000093 -0.000000884 -0.000001342 42 1 -0.000004694 -0.000005260 -0.000001011 43 1 -0.000000509 -0.000002065 0.000001858 ------------------------------------------------------------------- Cartesian Forces: Max 0.000035303 RMS 0.000008351 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000026623 RMS 0.000005203 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= -4.12D-08 DEPred=-4.61D-08 R= 8.94D-01 Trust test= 8.94D-01 RLast= 3.14D-03 DXMaxT set to 3.56D-01 ITU= 0 0 0 0 0 1 1 1 0 1 0 -1 1 0 Eigenvalues --- 0.00145 0.00580 0.00936 0.01020 0.01186 Eigenvalues --- 0.01218 0.01523 0.01580 0.01684 0.01786 Eigenvalues --- 0.01804 0.01827 0.02003 0.02041 0.02049 Eigenvalues --- 0.02103 0.02120 0.02127 0.02170 0.02172 Eigenvalues --- 0.02178 0.02185 0.02200 0.02206 0.02213 Eigenvalues --- 0.02232 0.02285 0.02305 0.02323 0.02369 Eigenvalues --- 0.02447 0.02478 0.02486 0.03427 0.04837 Eigenvalues --- 0.05100 0.05441 0.05551 0.06986 0.07307 Eigenvalues --- 0.08239 0.08490 0.09353 0.12682 0.13544 Eigenvalues --- 0.15753 0.15899 0.15975 0.15999 0.16002 Eigenvalues --- 0.16003 0.16006 0.16013 0.16058 0.16194 Eigenvalues --- 0.16480 0.17214 0.20445 0.22056 0.22698 Eigenvalues --- 0.22957 0.23053 0.23434 0.23551 0.23772 Eigenvalues --- 0.23978 0.24009 0.24690 0.24929 0.24974 Eigenvalues --- 0.25011 0.25059 0.25573 0.25783 0.26103 Eigenvalues --- 0.26527 0.28197 0.30818 0.33022 0.34086 Eigenvalues --- 0.34297 0.34669 0.34849 0.35044 0.35076 Eigenvalues --- 0.35141 0.35178 0.35284 0.35449 0.35602 Eigenvalues --- 0.35797 0.36142 0.37384 0.38244 0.38910 Eigenvalues --- 0.39736 0.40821 0.41440 0.41880 0.42293 Eigenvalues --- 0.43548 0.44214 0.44546 0.45195 0.45751 Eigenvalues --- 0.46142 0.46458 0.46660 0.46756 0.48882 Eigenvalues --- 0.48965 0.50362 0.50845 0.51158 0.53098 Eigenvalues --- 0.53795 0.54126 0.54474 0.54849 0.56001 Eigenvalues --- 0.59044 0.65712 1.22457 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 14 13 12 11 10 9 8 7 6 5 RFO step: Lambda=-4.24692216D-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: 1.19192 0.08382 -0.53354 0.25780 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00025777 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.37744 0.00001 -0.00002 0.00003 0.00001 3.37744 R2 3.19536 0.00002 0.00001 0.00004 0.00005 3.19541 R3 2.55073 0.00000 0.00001 0.00000 0.00002 2.55075 R4 2.59195 0.00001 -0.00004 -0.00002 -0.00006 2.59189 R5 1.82728 0.00000 0.00002 0.00000 0.00002 1.82730 R6 2.67775 -0.00003 -0.00004 -0.00005 -0.00010 2.67765 R7 2.57157 -0.00001 -0.00001 -0.00001 -0.00002 2.57155 R8 2.49836 -0.00001 0.00000 -0.00000 0.00000 2.49836 R9 2.57344 -0.00000 -0.00001 -0.00000 -0.00001 2.57343 R10 2.50373 0.00000 0.00000 0.00001 0.00001 2.50374 R11 2.55217 0.00001 -0.00000 0.00001 0.00001 2.55217 R12 2.72649 -0.00000 0.00001 -0.00000 0.00001 2.72650 R13 2.53934 0.00000 -0.00000 0.00000 0.00000 2.53934 R14 2.53888 -0.00000 0.00000 0.00001 0.00001 2.53889 R15 2.20870 -0.00000 -0.00000 -0.00000 -0.00000 2.20870 R16 2.04345 -0.00000 0.00001 -0.00000 0.00000 2.04346 R17 2.04133 -0.00000 0.00001 -0.00001 0.00000 2.04133 R18 2.93006 0.00001 0.00002 0.00002 0.00004 2.93010 R19 2.05681 -0.00001 0.00001 -0.00002 -0.00001 2.05680 R20 2.06535 0.00000 0.00001 -0.00000 0.00001 2.06536 R21 2.95012 0.00001 0.00006 0.00005 0.00011 2.95023 R22 2.79046 0.00002 -0.00003 0.00003 -0.00000 2.79046 R23 2.63828 -0.00001 0.00001 -0.00001 -0.00001 2.63827 R24 2.63520 -0.00001 -0.00002 -0.00002 -0.00004 2.63516 R25 2.62361 -0.00000 -0.00001 -0.00000 -0.00001 2.62360 R26 2.04695 -0.00000 0.00000 -0.00001 -0.00000 2.04694 R27 2.63914 0.00000 -0.00001 0.00001 -0.00000 2.63914 R28 2.60517 -0.00001 -0.00001 -0.00002 -0.00003 2.60514 R29 2.05771 -0.00000 0.00001 -0.00001 -0.00000 2.05770 R30 2.58625 -0.00000 0.00002 -0.00000 0.00002 2.58626 R31 2.60890 0.00001 -0.00000 0.00003 0.00003 2.60892 R32 2.05030 -0.00001 0.00001 -0.00001 -0.00001 2.05029 R33 2.64913 -0.00001 0.00000 -0.00002 -0.00002 2.64911 R34 2.04389 -0.00000 0.00001 -0.00001 0.00000 2.04389 R35 2.76924 0.00001 -0.00000 0.00001 0.00001 2.76925 R36 2.65087 0.00000 0.00000 0.00001 0.00001 2.65088 R37 2.65194 0.00000 -0.00001 0.00000 -0.00000 2.65193 R38 2.61654 -0.00000 -0.00000 -0.00001 -0.00001 2.61653 R39 2.05066 -0.00000 0.00001 -0.00001 0.00001 2.05066 R40 2.65207 0.00000 -0.00000 0.00000 0.00000 2.65207 R41 2.04922 -0.00000 0.00001 -0.00000 0.00001 2.04922 R42 2.65314 -0.00000 -0.00001 -0.00000 -0.00001 2.65314 R43 2.69237 -0.00000 0.00001 -0.00001 0.00000 2.69238 R44 2.61525 -0.00000 0.00001 -0.00000 0.00000 2.61525 R45 2.04967 0.00000 0.00001 -0.00000 0.00001 2.04968 R46 2.04929 -0.00000 0.00001 -0.00000 0.00000 2.04929 A1 1.54876 0.00000 -0.00000 0.00002 0.00002 1.54878 A2 1.89436 0.00000 0.00000 0.00002 0.00002 1.89438 A3 1.78257 0.00000 -0.00001 0.00002 0.00000 1.78258 A4 1.77482 0.00000 -0.00001 0.00002 0.00001 1.77483 A5 1.91570 -0.00000 0.00000 -0.00001 -0.00001 1.91569 A6 2.10484 0.00000 0.00001 0.00001 0.00002 2.10486 A7 2.25469 0.00000 -0.00001 0.00001 -0.00001 2.25468 A8 1.95329 0.00001 -0.00001 0.00003 0.00002 1.95332 A9 2.02191 -0.00000 0.00001 -0.00002 -0.00001 2.02190 A10 2.14685 0.00000 -0.00001 0.00001 0.00000 2.14685 A11 2.11439 0.00000 -0.00000 0.00000 0.00000 2.11439 A12 1.92964 -0.00000 0.00001 -0.00000 0.00000 1.92964 A13 2.21844 -0.00000 -0.00002 -0.00001 -0.00003 2.21841 A14 2.13510 0.00000 0.00001 0.00002 0.00003 2.13512 A15 1.94469 0.00000 0.00003 0.00001 0.00004 1.94473 A16 1.88143 0.00000 -0.00001 -0.00000 -0.00001 1.88142 A17 1.91180 -0.00000 -0.00003 0.00001 -0.00001 1.91179 A18 1.92761 -0.00000 -0.00001 -0.00003 -0.00003 1.92757 A19 1.88612 -0.00000 0.00001 -0.00001 -0.00000 1.88612 A20 1.91220 0.00000 0.00000 0.00001 0.00001 1.91222 A21 1.81940 -0.00000 0.00003 -0.00002 0.00001 1.81941 A22 1.94200 -0.00001 0.00002 -0.00012 -0.00009 1.94191 A23 1.95832 0.00001 -0.00001 0.00014 0.00013 1.95845 A24 1.89889 0.00000 -0.00004 -0.00003 -0.00007 1.89882 A25 1.93356 -0.00000 -0.00003 0.00001 -0.00002 1.93355 A26 1.90958 0.00000 0.00002 0.00001 0.00003 1.90961 A27 2.09021 -0.00003 -0.00003 -0.00008 -0.00011 2.09010 A28 2.11985 0.00002 0.00000 0.00003 0.00003 2.11988 A29 2.06671 0.00001 0.00003 0.00005 0.00008 2.06679 A30 2.07886 -0.00001 -0.00001 -0.00002 -0.00003 2.07883 A31 2.12458 -0.00000 0.00001 -0.00003 -0.00003 2.12455 A32 2.07827 0.00001 0.00000 0.00005 0.00005 2.07833 A33 2.06730 0.00000 0.00000 0.00001 0.00001 2.06731 A34 2.08711 -0.00000 -0.00001 -0.00001 -0.00002 2.08709 A35 2.12807 0.00000 0.00001 -0.00000 0.00001 2.12808 A36 2.05882 -0.00000 -0.00001 -0.00002 -0.00003 2.05879 A37 2.07244 0.00000 0.00002 0.00002 0.00005 2.07249 A38 2.15117 -0.00000 -0.00001 -0.00001 -0.00002 2.15115 A39 2.10848 0.00001 0.00002 0.00005 0.00008 2.10856 A40 2.05754 0.00001 0.00003 0.00006 0.00008 2.05763 A41 2.10053 -0.00000 0.00001 0.00001 0.00002 2.10055 A42 2.12338 -0.00001 -0.00003 -0.00006 -0.00010 2.12329 A43 2.23337 0.00001 -0.00005 0.00010 0.00005 2.23343 A44 2.04301 -0.00001 0.00003 -0.00005 -0.00003 2.04298 A45 2.00657 -0.00001 0.00002 -0.00005 -0.00003 2.00655 A46 1.96696 -0.00001 0.00001 -0.00004 -0.00003 1.96693 A47 2.18574 0.00001 -0.00003 0.00007 0.00003 2.18578 A48 2.12905 -0.00001 0.00002 -0.00003 -0.00001 2.12904 A49 1.95205 -0.00001 -0.00000 -0.00002 -0.00003 1.95202 A50 2.09856 0.00000 -0.00000 0.00002 0.00002 2.09858 A51 2.23253 0.00000 0.00000 0.00001 0.00001 2.23254 A52 2.00353 0.00000 0.00000 0.00001 0.00001 2.00355 A53 2.09789 -0.00000 -0.00001 -0.00001 -0.00001 2.09788 A54 2.18174 -0.00000 0.00000 -0.00001 -0.00000 2.18174 A55 2.12020 0.00000 -0.00000 0.00001 0.00001 2.12021 A56 2.08583 -0.00000 0.00000 -0.00000 0.00000 2.08583 A57 2.07715 -0.00000 -0.00000 -0.00001 -0.00001 2.07714 A58 2.10741 0.00000 0.00000 0.00001 0.00001 2.10742 A59 2.10320 -0.00000 -0.00001 -0.00001 -0.00002 2.10319 A60 2.07256 0.00000 0.00000 0.00000 0.00001 2.07256 A61 2.09070 0.00000 0.00000 -0.00000 0.00000 2.09070 A62 2.10109 0.00000 0.00000 0.00001 0.00001 2.10109 A63 2.09140 -0.00000 -0.00000 -0.00000 -0.00001 2.09139 A64 2.09290 -0.00000 -0.00000 -0.00001 -0.00001 2.09289 A65 2.09406 0.00000 0.00000 0.00000 0.00000 2.09407 A66 2.09622 0.00000 0.00000 0.00000 0.00001 2.09622 A67 2.09074 0.00000 0.00000 0.00001 0.00001 2.09075 A68 2.09062 -0.00000 -0.00000 -0.00000 -0.00001 2.09061 A69 2.10183 -0.00000 -0.00000 -0.00001 -0.00001 2.10182 A70 2.10746 -0.00000 -0.00000 -0.00000 -0.00000 2.10746 A71 2.07575 -0.00000 0.00000 -0.00001 -0.00000 2.07575 A72 2.09997 0.00000 -0.00000 0.00001 0.00000 2.09998 A73 3.14128 -0.00000 0.00000 -0.00001 -0.00001 3.14127 A74 3.14205 -0.00002 -0.00026 -0.00017 -0.00043 3.14162 D1 -0.01448 0.00000 -0.00004 0.00007 0.00002 -0.01446 D2 3.07023 -0.00000 0.00000 -0.00005 -0.00005 3.07018 D3 0.00523 -0.00000 0.00004 -0.00006 -0.00001 0.00522 D4 3.13714 0.00000 0.00003 0.00001 0.00003 3.13717 D5 -2.98057 0.00000 -0.00033 -0.00005 -0.00039 -2.98096 D6 -0.93677 -0.00000 -0.00035 -0.00015 -0.00050 -0.93727 D7 1.20931 -0.00000 -0.00031 -0.00013 -0.00044 1.20887 D8 0.00338 0.00000 -0.00010 0.00021 0.00012 0.00349 D9 3.13479 0.00000 -0.00000 0.00001 0.00001 3.13480 D10 -0.01202 -0.00000 0.00005 -0.00014 -0.00009 -0.01211 D11 3.13343 -0.00000 0.00002 -0.00005 -0.00003 3.13340 D12 -0.01350 0.00000 -0.00005 0.00009 0.00003 -0.01347 D13 -3.03180 0.00000 -0.00003 0.00006 0.00003 -3.03177 D14 0.00628 -0.00000 0.00009 -0.00019 -0.00009 0.00618 D15 -3.12534 0.00000 0.00000 0.00001 0.00001 -3.12533 D16 0.01698 0.00000 0.00000 0.00003 0.00003 0.01702 D17 -3.12825 -0.00000 0.00003 -0.00005 -0.00002 -3.12827 D18 3.02158 0.00000 -0.00002 0.00006 0.00004 3.02162 D19 -0.12366 0.00000 0.00001 -0.00002 -0.00001 -0.12367 D20 1.72399 0.00000 -0.00001 0.00004 0.00003 1.72402 D21 -0.39368 0.00000 -0.00001 0.00007 0.00005 -0.39363 D22 -2.47318 0.00000 -0.00000 0.00005 0.00005 -2.47314 D23 -1.26773 0.00000 0.00002 0.00001 0.00003 -1.26769 D24 2.89779 0.00000 0.00001 0.00004 0.00005 2.89784 D25 0.81828 -0.00000 0.00003 0.00002 0.00005 0.81833 D26 0.01990 -0.00000 0.00003 -0.00006 -0.00003 0.01987 D27 -3.06691 0.00000 -0.00001 0.00005 0.00004 -3.06688 D28 -0.01621 0.00000 0.00000 0.00001 0.00001 -0.01620 D29 3.13162 0.00000 0.00000 0.00001 0.00002 3.13164 D30 1.18805 -0.00001 -0.00001 -0.00011 -0.00013 1.18793 D31 -0.88538 0.00001 -0.00004 0.00005 0.00001 -0.88537 D32 -2.98522 0.00000 -0.00003 0.00005 0.00002 -2.98520 D33 -3.00458 -0.00001 -0.00001 -0.00013 -0.00013 -3.00471 D34 1.20517 0.00001 -0.00003 0.00003 0.00000 1.20518 D35 -0.89467 0.00000 -0.00002 0.00003 0.00002 -0.89465 D36 -0.91313 -0.00001 -0.00000 -0.00013 -0.00014 -0.91327 D37 -2.98656 0.00001 -0.00003 0.00003 -0.00000 -2.98657 D38 1.19678 0.00000 -0.00002 0.00003 0.00001 1.19679 D39 -0.08585 0.00001 -0.00002 0.00012 0.00011 -0.08574 D40 -3.10397 0.00000 -0.00002 0.00007 0.00006 -3.10392 D41 1.90894 -0.00000 0.00001 0.00002 0.00003 1.90898 D42 -1.10918 -0.00000 0.00001 -0.00003 -0.00002 -1.10920 D43 -2.25964 -0.00000 -0.00003 0.00002 -0.00001 -2.25965 D44 1.00542 -0.00000 -0.00003 -0.00003 -0.00006 1.00536 D45 0.20867 0.00001 -0.00007 0.00031 0.00024 0.20891 D46 -2.95716 0.00000 -0.00002 0.00024 0.00022 -2.95694 D47 -1.81681 0.00000 -0.00008 0.00024 0.00016 -1.81665 D48 1.30054 0.00000 -0.00003 0.00017 0.00014 1.30068 D49 2.37292 -0.00000 -0.00003 0.00026 0.00023 2.37315 D50 -0.79292 -0.00000 0.00002 0.00019 0.00021 -0.79271 D51 -3.03954 -0.00000 0.00003 0.00002 0.00005 -3.03949 D52 0.04329 -0.00000 0.00001 -0.00000 0.00001 0.04330 D53 -0.01767 0.00000 0.00003 0.00007 0.00010 -0.01757 D54 3.06516 0.00000 0.00001 0.00005 0.00006 3.06521 D55 -0.00974 -0.00000 -0.00004 -0.00011 -0.00015 -0.00989 D56 3.06903 -0.00000 -0.00004 -0.00005 -0.00009 3.06894 D57 -3.02948 -0.00000 -0.00004 -0.00015 -0.00019 -3.02967 D58 0.04929 -0.00000 -0.00004 -0.00009 -0.00013 0.04916 D59 -3.13890 0.00000 0.00002 0.00002 0.00004 -3.13886 D60 -0.03781 -0.00000 0.00001 -0.00000 0.00001 -0.03780 D61 0.05988 0.00000 0.00003 0.00005 0.00008 0.05996 D62 -3.12221 0.00000 0.00002 0.00003 0.00005 -3.12216 D63 -3.12081 -0.00000 -0.00004 -0.00009 -0.00013 -3.12093 D64 0.06135 -0.00000 -0.00006 -0.00007 -0.00013 0.06122 D65 0.06173 -0.00000 -0.00003 -0.00006 -0.00010 0.06163 D66 -3.03930 -0.00000 -0.00005 -0.00005 -0.00010 -3.03940 D67 -0.02990 0.00000 0.00002 0.00005 0.00007 -0.02983 D68 3.06916 0.00000 0.00004 0.00004 0.00008 3.06924 D69 3.05204 0.00000 0.00002 0.00009 0.00011 3.05215 D70 -0.02520 0.00000 0.00002 0.00002 0.00004 -0.02516 D71 0.03489 0.00000 -0.00000 0.00012 0.00012 0.03501 D72 3.11460 0.00000 0.00005 -0.00000 0.00005 3.11465 D73 -3.08289 0.00000 -0.00005 0.00020 0.00015 -3.08275 D74 -0.00318 0.00000 0.00000 0.00007 0.00007 -0.00311 D75 0.00494 0.00000 -0.00004 0.00004 0.00000 0.00495 D76 3.13995 0.00000 -0.00004 0.00004 0.00000 3.13995 D77 -3.12604 -0.00000 -0.00002 -0.00003 -0.00005 -3.12609 D78 0.00897 -0.00000 -0.00002 -0.00003 -0.00005 0.00891 D79 -3.08852 -0.00000 0.00008 -0.00001 0.00008 -3.08845 D80 0.05033 -0.00000 0.00009 -0.00002 0.00007 0.05039 D81 0.05999 -0.00000 0.00009 -0.00001 0.00008 0.06007 D82 -3.08435 -0.00000 0.00009 -0.00002 0.00007 -3.08428 D83 3.14052 0.00000 0.00000 -0.00001 -0.00000 3.14052 D84 0.00439 -0.00000 0.00000 -0.00001 -0.00000 0.00438 D85 0.00166 0.00000 -0.00000 0.00001 0.00000 0.00167 D86 -3.13447 0.00000 0.00000 0.00001 0.00001 -3.13447 D87 -3.14062 -0.00000 -0.00000 0.00000 0.00000 -3.14061 D88 0.00125 -0.00000 -0.00000 0.00001 0.00000 0.00125 D89 -0.00170 -0.00000 0.00000 -0.00001 -0.00001 -0.00171 D90 3.14017 -0.00000 -0.00000 -0.00001 -0.00001 3.14016 D91 -0.00066 -0.00000 -0.00000 -0.00000 -0.00001 -0.00067 D92 -3.14025 0.00000 0.00000 -0.00000 0.00000 -3.14025 D93 3.13557 -0.00000 -0.00001 -0.00000 -0.00001 3.13556 D94 -0.00402 0.00000 0.00000 -0.00000 0.00000 -0.00402 D95 -0.00032 0.00000 0.00001 0.00000 0.00001 -0.00031 D96 -3.14056 0.00000 0.00002 0.00001 0.00003 -3.14054 D97 3.13928 0.00000 0.00000 -0.00000 -0.00000 3.13928 D98 -0.00096 0.00000 0.00001 0.00001 0.00002 -0.00095 D99 0.00028 -0.00000 -0.00001 -0.00000 -0.00001 0.00027 D100 -3.14128 -0.00000 -0.00001 0.00000 -0.00001 -3.14129 D101 3.14052 -0.00000 -0.00002 -0.00001 -0.00003 3.14049 D102 -0.00104 -0.00000 -0.00002 -0.00001 -0.00002 -0.00107 D103 0.00074 0.00000 0.00000 0.00001 0.00001 0.00075 D104 -3.14113 0.00000 0.00001 0.00001 0.00001 -3.14112 D105 -3.14088 -0.00000 0.00000 0.00000 0.00000 -3.14087 D106 0.00043 -0.00000 0.00000 0.00000 0.00000 0.00044 Item Value Threshold Converged? Maximum Force 0.000027 0.000002 NO RMS Force 0.000005 0.000001 NO Maximum Displacement 0.000973 0.000006 NO RMS Displacement 0.000258 0.000004 NO Predicted change in Energy=-2.099117D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.180169 5.355921 7.776328 2 9 0 0.038783 7.366383 1.074379 3 9 0 2.832779 10.168286 4.825088 4 8 0 2.571667 5.935305 5.053249 5 1 0 1.621665 5.755006 5.050327 6 7 0 4.941630 6.171260 1.646155 7 7 0 4.795562 8.216461 2.633602 8 7 0 4.642195 7.222484 3.551747 9 7 0 1.775980 7.736430 8.787867 10 7 0 0.075659 9.100690 16.077687 11 6 0 4.975172 7.525552 1.517448 12 6 0 4.720199 6.020542 2.940813 13 6 0 4.283024 7.530674 4.914720 14 6 0 2.764258 7.335175 5.158248 15 6 0 1.974567 8.100035 4.049778 16 6 0 1.292444 7.382938 3.065090 17 6 0 0.697570 8.072693 2.017291 18 6 0 0.723033 9.467004 1.942005 19 6 0 1.426436 10.153750 2.908490 20 6 0 2.049235 9.487232 3.928745 21 6 0 2.375209 7.854205 6.484800 22 6 0 2.090625 7.134790 7.628244 23 6 0 1.808434 5.511327 9.418563 24 6 0 1.628249 6.851563 9.787985 25 6 0 1.295829 7.313966 11.138224 26 6 0 1.197287 6.420311 12.215015 27 6 0 0.883467 6.873992 13.484986 28 6 0 0.661581 8.242763 13.701328 29 6 0 0.758922 9.145662 12.630600 30 6 0 1.073264 8.680771 11.365555 31 6 0 0.339684 8.714251 15.006692 32 1 0 5.146313 8.023416 0.572904 33 1 0 4.613398 5.090479 3.479761 34 1 0 1.260711 6.300211 3.067920 35 1 0 0.158917 9.959114 1.151258 36 1 0 2.321739 8.932060 6.596711 37 1 0 1.726961 4.632773 10.044118 38 1 0 1.371052 5.359295 12.067937 39 1 0 0.810040 6.178123 14.313420 40 1 0 0.587291 10.203115 12.800253 41 1 0 1.151098 9.370640 10.532474 42 1 0 4.569437 8.562592 5.109025 43 1 0 4.823466 6.866757 5.594171 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.317350 0.000000 3 F 5.682832 5.452054 0.000000 4 O 2.811426 4.928985 4.247160 0.000000 5 H 2.811099 4.572769 4.581983 0.966965 0.000000 6 N 6.772700 5.078696 5.525313 4.157004 4.773240 7 N 6.439768 5.077475 3.530545 4.000509 4.687531 8 N 5.233805 5.229671 3.684173 2.863289 3.677341 9 N 2.617900 7.915345 4.768058 4.221912 4.233091 10 N 9.346915 15.103260 11.634538 11.738312 11.626969 11 C 7.189779 4.958788 4.744931 4.561536 5.182864 12 C 5.502335 5.216371 4.931189 3.014273 3.757855 13 C 4.164175 5.726150 3.011353 2.343744 3.202221 14 C 3.333609 4.909906 2.853456 1.416951 1.952971 15 C 4.632451 3.624708 2.369662 2.459581 2.573868 16 C 5.205057 2.352631 3.637085 2.772153 2.588381 17 C 6.538001 1.349799 4.102968 4.159051 3.927459 18 C 7.284475 2.373517 3.640740 5.056697 4.924240 19 C 6.876273 3.613718 2.377258 4.868966 4.896379 20 C 5.647014 4.085012 1.371571 3.762131 3.920494 21 C 2.819133 5.913502 2.884266 2.402105 2.651824 22 C 1.787267 6.871452 4.196496 2.881105 2.961315 23 C 1.690938 8.729164 6.620919 4.451769 4.379012 24 C 2.566773 8.872338 6.089491 4.913990 4.862909 25 C 3.989780 10.142184 7.096834 6.368312 6.292775 26 C 4.669146 11.240594 8.445897 7.308560 7.208015 27 C 6.047706 12.449061 9.468159 8.650164 8.540523 28 C 6.763548 12.672638 9.338596 9.152161 9.052652 29 C 6.320287 11.714550 8.140802 8.426665 8.348736 30 C 5.016215 10.426221 6.934430 7.044715 6.981615 31 C 8.181927 14.000595 10.582760 10.572385 10.465649 32 H 8.234250 5.173976 5.294712 5.573374 6.133201 33 H 4.944851 5.647363 5.546588 2.712611 3.443652 34 H 4.889396 2.569832 4.530015 2.406926 2.087457 35 H 8.316634 2.596651 4.548661 6.102290 5.917507 36 H 3.768330 6.177328 2.219925 3.380131 3.602093 37 H 2.423058 9.527790 7.687848 5.226748 5.119418 38 H 4.367217 11.254406 8.816003 7.139966 7.033224 39 H 6.729550 13.314617 10.490059 9.429373 9.308204 40 H 7.160473 12.076590 8.285330 9.064658 8.995385 41 H 4.977278 9.731899 6.003212 6.621288 6.583933 42 H 4.806854 6.183535 2.382195 3.301035 4.071283 43 H 3.745859 6.600859 3.931211 2.496157 3.432680 6 7 8 9 10 6 N 0.000000 7 N 2.275794 0.000000 8 N 2.196819 1.361801 0.000000 9 N 7.967129 6.871920 5.991351 0.000000 10 N 15.508976 14.275951 13.464030 7.608796 0.000000 11 C 1.360808 1.324921 2.083529 7.945961 15.443019 12 C 1.322076 2.218585 1.350552 6.767624 14.270127 13 C 3.600733 2.436493 1.442803 4.618320 12.032403 14 C 4.293069 3.358080 2.473902 3.783098 11.383311 15 C 4.277971 3.158659 2.852081 4.756168 12.217928 16 C 4.098549 3.626676 3.388718 5.754037 13.181765 17 C 4.665323 4.146570 4.317114 6.864164 14.111637 18 C 5.361531 4.315977 4.794681 7.139287 14.155240 19 C 5.459882 3.896108 4.398545 6.366529 13.280109 20 C 4.956999 3.291590 3.463329 5.172141 12.314269 21 C 5.729861 4.563011 3.760465 2.382659 9.943095 22 C 6.696418 5.782141 4.809993 1.343762 8.906062 23 C 8.406114 7.891539 6.736304 2.312988 7.760797 24 C 8.816502 7.942293 6.936291 1.343521 6.857803 25 C 10.232156 9.240738 8.292236 2.435816 5.392541 26 C 11.215299 10.391208 9.357515 3.716503 4.833500 27 C 12.534769 11.612891 10.626322 4.858323 3.511814 28 C 12.959056 11.814612 10.949897 5.063630 2.593536 29 C 12.124361 10.821175 10.060019 4.217456 3.514439 30 C 10.757725 9.503584 8.713178 2.833737 4.834846 31 C 14.357878 13.160395 12.326911 6.457001 1.168792 32 H 2.150406 2.099231 3.125561 8.884094 16.348406 33 H 2.153586 3.243599 2.133415 6.574799 13.977861 34 H 3.948064 4.044233 3.538235 5.919968 13.360430 35 H 6.121038 5.170364 5.775056 8.116220 14.951325 36 H 6.244506 4.726322 4.192729 2.555103 9.744856 37 H 9.122873 8.784923 7.573379 3.348619 7.687200 38 H 11.046350 10.435389 9.311141 4.071067 5.635084 39 H 13.324027 12.508292 11.471256 5.821778 3.491898 40 H 12.634477 11.181106 10.529068 4.857649 3.495524 41 H 10.176975 8.775331 8.095238 2.470784 5.654983 42 H 4.224745 2.509713 2.055797 4.692528 11.865712 43 H 4.010549 3.253836 2.081081 4.499245 11.723321 11 12 13 14 15 11 C 0.000000 12 C 2.087111 0.000000 13 C 3.467066 2.523475 0.000000 14 C 4.263779 3.235890 1.550541 0.000000 15 C 3.968168 3.618369 2.530073 1.561194 0.000000 16 C 3.997252 3.690674 3.519450 2.559263 1.396112 17 C 4.341323 4.609313 4.641590 3.831546 2.400515 18 C 4.693630 5.371504 5.025927 4.365262 2.806715 19 C 4.629897 5.285199 4.366416 3.846498 2.412620 20 C 4.268916 4.486424 3.128911 2.579590 1.394468 21 C 5.616262 4.628298 2.491904 1.476649 2.479975 22 C 6.768688 5.488918 3.510919 2.568038 3.708178 23 C 8.747168 7.120318 5.521409 4.731839 5.962622 24 C 8.947510 7.558738 5.590862 4.791541 5.882656 25 C 10.302508 8.977573 6.906686 6.157666 7.164123 26 C 11.398768 9.928824 8.003061 7.286311 8.372378 27 C 12.664460 11.252932 9.243251 8.548955 9.576890 28 C 12.944821 11.713212 9.530289 8.844726 9.741494 29 C 11.995985 10.924745 8.634945 7.945771 8.729354 30 C 10.655733 9.557889 7.296476 6.572728 7.393930 31 C 14.312947 13.116037 10.899481 10.235832 11.095227 32 H 1.081352 3.130506 4.454148 5.212797 4.706857 33 H 3.148196 1.080227 2.850053 3.357871 4.042991 34 H 4.207451 3.473101 3.749544 2.775117 2.170944 35 H 5.408570 6.286506 6.088451 5.452415 3.892837 36 H 5.900668 5.253108 2.939323 2.194321 2.701788 37 H 9.571998 7.832134 6.421994 5.678968 6.929308 38 H 11.357603 9.744661 8.022654 7.320445 8.495101 39 H 13.524082 12.027069 10.110716 9.432652 10.506770 40 H 12.398569 11.479695 9.109447 8.447752 9.105948 41 H 9.964868 9.032993 6.689813 5.968895 6.657168 42 H 3.760253 3.344532 1.088413 2.183495 2.840654 43 H 4.132395 2.786943 1.092940 2.156336 3.467326 16 17 18 19 20 16 C 0.000000 17 C 1.388351 0.000000 18 C 2.434929 1.396574 0.000000 19 C 2.778467 2.378294 1.378583 0.000000 20 C 2.397225 2.735247 2.388798 1.368592 0.000000 21 C 3.617856 4.777116 5.095860 4.356383 3.050648 22 C 4.639078 5.856882 6.296257 5.641928 4.384289 23 C 6.643477 7.910338 8.527860 8.004940 6.782618 24 C 6.752218 7.920922 8.319817 7.633651 6.438531 25 C 8.073429 9.171968 9.462247 8.706892 7.567516 26 C 9.200914 10.342807 10.725763 10.030079 8.876603 27 C 10.440331 11.531672 11.831731 11.086654 9.975459 28 C 10.689567 11.685330 11.823038 10.987367 9.948752 29 C 9.741192 10.667584 10.693485 9.797001 8.803627 30 C 8.404174 9.375551 9.462776 8.591644 7.543809 31 C 12.053298 13.010158 13.091969 12.231913 11.235701 32 H 4.633953 4.677606 4.850133 4.881677 4.795448 33 H 4.056607 5.134796 6.054222 6.009975 5.109595 34 H 1.083195 2.136034 3.403727 3.860394 3.394097 35 H 3.403574 2.144468 1.088889 2.175398 3.392700 36 H 3.991437 4.934321 4.950587 3.987112 2.738707 37 H 7.513923 8.793329 9.487987 9.027108 7.814564 38 H 9.227814 10.432238 10.946584 10.338536 9.151297 39 H 11.322951 12.441738 12.801415 12.093717 10.969380 40 H 10.159923 10.991957 10.884018 9.927415 9.019613 41 H 7.728697 8.625468 8.601668 7.669042 6.665544 42 H 4.038309 4.978973 5.063872 4.153624 2.932480 43 H 4.373879 5.592081 6.075620 5.436637 4.163760 21 22 23 24 25 21 C 0.000000 22 C 1.380584 0.000000 23 C 3.797009 2.433209 0.000000 24 C 3.531894 2.226767 1.401846 0.000000 25 C 4.807419 3.603299 2.543522 1.465423 0.000000 26 C 6.023198 4.727261 3.003314 2.502434 1.402785 27 C 7.224176 5.985538 4.387279 3.771341 2.422996 28 C 7.427367 6.336569 5.207503 4.264286 2.799006 29 C 6.484682 5.553431 4.962565 3.754873 2.422925 30 C 5.118598 4.170440 3.791653 2.478454 1.403343 31 C 8.803732 7.746095 6.606295 5.689016 4.223749 32 H 6.531322 7.739814 9.782521 9.933164 11.267455 33 H 4.655956 5.268159 6.581360 7.197654 8.637257 34 H 3.915618 4.709760 6.422850 6.752655 8.133803 35 H 6.147297 7.325275 9.531634 9.295637 10.393694 36 H 1.084968 2.085103 4.464051 3.872161 4.929104 37 H 4.844233 3.496968 1.081579 2.235705 2.927753 38 H 6.197122 4.835394 2.689535 2.737004 2.165816 39 H 8.157592 6.873623 5.039944 4.647854 3.407051 40 H 6.971297 6.198734 5.910998 4.624960 3.407573 41 H 4.492404 3.783687 4.070281 2.669773 2.148905 42 H 2.684996 3.811770 5.958647 5.785402 6.973293 43 H 2.786080 3.417268 5.055056 5.272355 6.586407 26 27 28 29 30 26 C 0.000000 27 C 1.384607 0.000000 28 C 2.411936 1.403414 0.000000 29 C 2.791489 2.430221 1.403981 0.000000 30 C 2.417982 2.791497 2.411880 1.383933 0.000000 31 C 3.713638 2.449049 1.424744 2.451059 3.714450 32 H 12.397722 13.646058 13.875030 12.880088 11.554358 33 H 9.473274 10.825794 11.403253 10.725639 9.359941 34 H 9.148103 10.439674 10.825979 9.989656 8.634405 35 H 11.662249 12.734355 12.676860 11.523758 10.334508 36 H 6.256086 7.331617 7.328495 6.236653 4.935961 37 H 2.861580 4.192149 5.248070 5.290855 4.308108 38 H 1.085164 2.130744 3.389056 3.876579 3.407963 39 H 2.147539 1.084402 2.158572 3.411860 3.875879 40 H 3.876107 3.411692 2.158805 1.084641 2.147571 41 H 3.396692 3.875849 3.399025 2.146287 1.084437 42 H 8.152046 9.305614 9.444643 8.451868 7.168079 43 H 7.562015 8.819785 9.216327 8.439506 7.117833 31 32 33 34 35 31 C 0.000000 32 H 15.228762 0.000000 33 H 12.816649 4.163645 0.000000 34 H 12.215161 4.928736 3.587977 0.000000 35 H 13.912420 5.381036 6.997710 4.274940 0.000000 36 H 8.643134 6.714917 5.452048 4.528220 5.948579 37 H 6.573442 10.625080 7.185526 7.187842 10.483874 38 H 4.577743 12.388943 9.183781 9.049741 11.908043 39 H 2.670918 14.526189 11.533285 11.255190 13.709937 40 H 2.673276 13.230414 11.367504 10.507353 11.659422 41 H 4.594330 10.815258 8.946958 8.072120 9.451875 42 H 10.764647 4.604335 3.835623 4.498016 6.088258 43 H 10.588348 5.162869 2.769480 4.404105 7.145640 36 37 38 39 40 36 H 0.000000 37 H 5.542765 0.000000 38 H 6.603239 2.179529 0.000000 39 H 8.331687 4.632040 2.455078 0.000000 40 H 6.565655 6.318531 4.961165 4.305793 0.000000 41 H 4.129526 4.797655 4.300804 4.960246 2.480668 42 H 2.720636 6.919413 8.301640 10.224463 8.814975 43 H 3.395469 5.863536 7.490077 9.623260 9.000227 41 42 43 41 H 0.000000 42 H 6.461562 0.000000 43 H 6.643987 1.782065 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): 0.3451248 0.0570203 0.0542903 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 2809.4920598892 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ 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-31113.chk" B after Tr= 0.000012 0.000039 -0.000037 Rot= 1.000000 -0.000001 0.000001 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37065675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2133. Iteration 1 A*A^-1 deviation from orthogonality is 2.59D-15 for 1683 173. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 1463. Iteration 1 A^-1*A deviation from orthogonality is 2.10D-15 for 1938 1831. Error on total polarization charges = 0.00899 SCF Done: E(RM06L) = -1754.61474980 A.U. after 9 cycles NFock= 9 Conv=0.39D-08 -V/T= 2.0065 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000136 -0.000004738 -0.000009526 2 9 0.000002887 0.000001467 0.000000250 3 9 0.000012045 0.000008319 0.000008032 4 8 -0.000003342 0.000000301 0.000007652 5 1 0.000007689 0.000000244 0.000003919 6 7 -0.000007748 -0.000000299 0.000010546 7 7 -0.000002070 0.000001852 0.000002068 8 7 -0.000006725 0.000000406 0.000004871 9 7 -0.000002302 -0.000000009 0.000004869 10 7 0.000000925 0.000003760 0.000001728 11 6 0.000010527 -0.000003778 -0.000001245 12 6 0.000006668 -0.000010700 -0.000004887 13 6 0.000012499 -0.000001283 -0.000004179 14 6 0.000002201 -0.000008222 -0.000004129 15 6 -0.000000430 0.000002464 -0.000000276 16 6 0.000000560 -0.000004309 -0.000003329 17 6 -0.000001376 -0.000004618 -0.000000382 18 6 0.000000506 0.000005283 -0.000003132 19 6 0.000007637 -0.000003365 0.000003517 20 6 -0.000014396 -0.000006290 -0.000015918 21 6 -0.000004694 0.000003296 0.000010495 22 6 0.000000070 0.000002861 -0.000001826 23 6 -0.000001983 0.000001504 0.000007365 24 6 0.000001707 0.000002292 -0.000012421 25 6 -0.000001360 -0.000003173 0.000002104 26 6 -0.000003414 0.000000831 0.000000580 27 6 -0.000001064 -0.000003140 -0.000000528 28 6 -0.000000044 0.000005938 0.000006127 29 6 -0.000000690 0.000002626 -0.000004390 30 6 -0.000002216 0.000008196 0.000001908 31 6 -0.000009376 -0.000000249 -0.000008512 32 1 0.000001684 -0.000001724 0.000003742 33 1 0.000000800 -0.000000176 -0.000000130 34 1 0.000003868 0.000002908 0.000001309 35 1 0.000004418 -0.000002971 -0.000000349 36 1 -0.000000387 -0.000003986 -0.000001836 37 1 -0.000001595 0.000003157 -0.000001051 38 1 -0.000002850 0.000003722 0.000000527 39 1 -0.000002723 0.000003891 -0.000001904 40 1 -0.000000783 0.000000178 -0.000001510 41 1 -0.000000720 -0.000001132 -0.000000158 42 1 -0.000001952 -0.000002397 -0.000000142 43 1 -0.000002586 0.000001063 0.000000150 ------------------------------------------------------------------- Cartesian Forces: Max 0.000015918 RMS 0.000004848 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000021720 RMS 0.000003460 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= -1.56D-08 DEPred=-2.10D-08 R= 7.43D-01 Trust test= 7.43D-01 RLast= 1.25D-03 DXMaxT set to 3.56D-01 ITU= 0 0 0 0 0 0 1 1 1 0 1 0 -1 1 0 Eigenvalues --- 0.00173 0.00576 0.00859 0.01001 0.01185 Eigenvalues --- 0.01212 0.01526 0.01581 0.01687 0.01787 Eigenvalues --- 0.01804 0.01827 0.02003 0.02041 0.02049 Eigenvalues --- 0.02080 0.02120 0.02127 0.02159 0.02170 Eigenvalues --- 0.02172 0.02184 0.02203 0.02207 0.02214 Eigenvalues --- 0.02236 0.02286 0.02307 0.02344 0.02396 Eigenvalues --- 0.02453 0.02477 0.02490 0.03540 0.05008 Eigenvalues --- 0.05231 0.05518 0.06062 0.07032 0.07352 Eigenvalues --- 0.08280 0.08492 0.09337 0.12679 0.13551 Eigenvalues --- 0.15784 0.15840 0.15983 0.15999 0.16002 Eigenvalues --- 0.16003 0.16007 0.16024 0.16098 0.16210 Eigenvalues --- 0.16415 0.17698 0.20448 0.22043 0.22518 Eigenvalues --- 0.22844 0.22979 0.23543 0.23631 0.23953 Eigenvalues --- 0.24027 0.24060 0.24842 0.24945 0.24959 Eigenvalues --- 0.25008 0.25100 0.25565 0.25908 0.26106 Eigenvalues --- 0.26542 0.28732 0.32104 0.33192 0.34149 Eigenvalues --- 0.34275 0.34663 0.34853 0.35024 0.35068 Eigenvalues --- 0.35141 0.35181 0.35270 0.35453 0.35610 Eigenvalues --- 0.35831 0.36159 0.37510 0.38160 0.39311 Eigenvalues --- 0.40207 0.41041 0.41454 0.41915 0.42295 Eigenvalues --- 0.43501 0.44400 0.44627 0.45207 0.45781 Eigenvalues --- 0.46337 0.46612 0.46674 0.47304 0.48898 Eigenvalues --- 0.48966 0.50818 0.51150 0.51637 0.53052 Eigenvalues --- 0.53439 0.54218 0.54860 0.55818 0.56226 Eigenvalues --- 0.58946 0.65547 1.22524 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 15 14 13 12 11 10 9 8 7 6 RFO step: Lambda=-6.91454449D-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: 1.19173 -0.38240 0.19067 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00022299 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.37744 0.00000 0.00001 0.00000 0.00001 3.37746 R2 3.19541 0.00000 0.00001 0.00001 0.00001 3.19542 R3 2.55075 -0.00000 -0.00000 0.00000 -0.00000 2.55075 R4 2.59189 0.00002 0.00001 0.00001 0.00003 2.59192 R5 1.82730 -0.00001 -0.00001 -0.00000 -0.00001 1.82729 R6 2.67765 -0.00000 0.00000 -0.00002 -0.00002 2.67763 R7 2.57155 0.00000 -0.00000 -0.00000 -0.00000 2.57155 R8 2.49836 -0.00001 -0.00000 -0.00001 -0.00001 2.49835 R9 2.57343 -0.00000 0.00000 -0.00000 -0.00000 2.57343 R10 2.50374 -0.00000 0.00000 -0.00000 0.00000 2.50374 R11 2.55217 0.00001 0.00000 0.00001 0.00001 2.55218 R12 2.72650 -0.00001 -0.00000 -0.00002 -0.00002 2.72648 R13 2.53934 -0.00000 0.00000 -0.00000 -0.00000 2.53934 R14 2.53889 -0.00001 0.00000 -0.00001 -0.00001 2.53888 R15 2.20870 0.00000 0.00000 0.00000 0.00000 2.20870 R16 2.04346 -0.00000 -0.00000 -0.00000 -0.00000 2.04346 R17 2.04133 -0.00000 -0.00000 0.00000 -0.00000 2.04133 R18 2.93010 -0.00000 0.00000 -0.00000 -0.00000 2.93010 R19 2.05680 -0.00000 -0.00001 0.00000 -0.00001 2.05680 R20 2.06536 -0.00000 -0.00000 -0.00000 -0.00001 2.06535 R21 2.95023 0.00001 -0.00001 0.00003 0.00002 2.95025 R22 2.79046 -0.00000 0.00001 -0.00001 0.00001 2.79047 R23 2.63827 0.00000 -0.00000 0.00000 0.00000 2.63827 R24 2.63516 0.00000 0.00000 -0.00001 -0.00000 2.63516 R25 2.62360 0.00000 0.00000 0.00000 0.00000 2.62361 R26 2.04694 -0.00000 -0.00000 -0.00000 -0.00001 2.04694 R27 2.63914 0.00000 0.00001 -0.00000 0.00000 2.63915 R28 2.60514 -0.00000 -0.00000 -0.00000 -0.00000 2.60514 R29 2.05770 -0.00000 -0.00000 -0.00000 -0.00001 2.05770 R30 2.58626 -0.00001 -0.00001 -0.00000 -0.00001 2.58625 R31 2.60892 -0.00001 0.00000 -0.00001 -0.00001 2.60892 R32 2.05029 -0.00000 -0.00000 -0.00000 -0.00001 2.05029 R33 2.64911 -0.00000 -0.00000 -0.00000 -0.00000 2.64910 R34 2.04389 -0.00000 -0.00000 -0.00000 -0.00000 2.04388 R35 2.76925 0.00000 0.00001 0.00000 0.00001 2.76925 R36 2.65088 -0.00000 0.00000 -0.00000 -0.00000 2.65088 R37 2.65193 0.00000 0.00000 0.00000 0.00001 2.65194 R38 2.61653 -0.00000 -0.00000 -0.00000 -0.00000 2.61652 R39 2.05066 -0.00000 -0.00001 0.00000 -0.00000 2.05066 R40 2.65207 0.00000 0.00000 0.00000 0.00000 2.65207 R41 2.04922 -0.00000 -0.00000 0.00000 -0.00000 2.04922 R42 2.65314 0.00000 0.00000 0.00000 0.00000 2.65314 R43 2.69238 -0.00000 -0.00000 -0.00000 -0.00001 2.69237 R44 2.61525 -0.00000 -0.00000 -0.00000 -0.00000 2.61525 R45 2.04968 -0.00000 -0.00000 0.00000 -0.00000 2.04967 R46 2.04929 -0.00000 -0.00000 0.00000 -0.00000 2.04929 A1 1.54878 -0.00001 0.00000 -0.00001 -0.00001 1.54876 A2 1.89438 0.00000 0.00000 0.00000 0.00000 1.89439 A3 1.78258 0.00000 0.00001 0.00001 0.00001 1.78259 A4 1.77483 -0.00000 0.00001 -0.00001 -0.00001 1.77483 A5 1.91569 0.00000 -0.00000 0.00002 0.00001 1.91570 A6 2.10486 -0.00000 -0.00000 -0.00001 -0.00001 2.10485 A7 2.25468 0.00000 0.00001 -0.00000 0.00001 2.25469 A8 1.95332 -0.00001 0.00001 -0.00002 -0.00001 1.95331 A9 2.02190 0.00000 -0.00001 0.00000 -0.00000 2.02189 A10 2.14685 0.00000 0.00001 0.00001 0.00001 2.14687 A11 2.11439 -0.00000 0.00000 -0.00001 -0.00001 2.11438 A12 1.92964 -0.00000 -0.00000 -0.00001 -0.00002 1.92963 A13 2.21841 0.00000 0.00000 -0.00000 0.00000 2.21841 A14 2.13512 0.00000 -0.00000 0.00002 0.00002 2.13514 A15 1.94473 -0.00001 -0.00001 -0.00003 -0.00003 1.94469 A16 1.88142 0.00000 -0.00000 0.00001 0.00001 1.88143 A17 1.91179 0.00000 0.00001 0.00001 0.00002 1.91181 A18 1.92757 0.00000 -0.00000 -0.00001 -0.00001 1.92756 A19 1.88612 0.00000 -0.00001 0.00000 -0.00000 1.88611 A20 1.91222 -0.00000 0.00000 0.00002 0.00002 1.91223 A21 1.81941 -0.00000 -0.00001 -0.00001 -0.00002 1.81939 A22 1.94191 0.00001 -0.00002 0.00005 0.00003 1.94193 A23 1.95845 -0.00001 0.00001 -0.00004 -0.00002 1.95842 A24 1.89882 -0.00000 0.00001 -0.00003 -0.00002 1.89880 A25 1.93355 0.00001 0.00002 0.00001 0.00002 1.93357 A26 1.90961 0.00000 -0.00001 0.00001 0.00001 1.90962 A27 2.09010 0.00000 -0.00001 0.00000 -0.00000 2.09010 A28 2.11988 0.00000 0.00000 -0.00001 -0.00000 2.11988 A29 2.06679 -0.00000 0.00000 0.00000 0.00000 2.06679 A30 2.07883 -0.00000 -0.00000 -0.00000 -0.00001 2.07883 A31 2.12455 -0.00000 -0.00001 -0.00001 -0.00002 2.12454 A32 2.07833 0.00000 0.00001 0.00001 0.00002 2.07835 A33 2.06731 0.00000 0.00000 0.00001 0.00001 2.06731 A34 2.08709 -0.00000 -0.00000 -0.00001 -0.00001 2.08708 A35 2.12808 0.00000 -0.00000 0.00001 0.00000 2.12808 A36 2.05879 -0.00000 -0.00000 -0.00000 -0.00000 2.05879 A37 2.07249 -0.00000 -0.00000 0.00000 0.00000 2.07249 A38 2.15115 0.00000 0.00000 0.00000 0.00001 2.15115 A39 2.10856 0.00000 0.00000 0.00000 0.00000 2.10857 A40 2.05763 0.00000 0.00000 0.00000 0.00000 2.05763 A41 2.10055 -0.00000 -0.00000 -0.00001 -0.00001 2.10055 A42 2.12329 0.00000 0.00000 0.00000 0.00000 2.12329 A43 2.23343 -0.00002 0.00002 -0.00007 -0.00005 2.23338 A44 2.04298 0.00001 -0.00001 0.00003 0.00002 2.04300 A45 2.00655 0.00001 -0.00001 0.00004 0.00003 2.00658 A46 1.96693 0.00001 -0.00001 0.00002 0.00001 1.96694 A47 2.18578 -0.00001 0.00002 -0.00004 -0.00002 2.18576 A48 2.12904 0.00001 -0.00001 0.00002 0.00001 2.12905 A49 1.95202 0.00000 -0.00000 0.00000 -0.00000 1.95202 A50 2.09858 -0.00000 -0.00000 -0.00000 -0.00000 2.09858 A51 2.23254 -0.00000 0.00000 0.00000 0.00001 2.23254 A52 2.00355 0.00000 0.00000 0.00001 0.00001 2.00356 A53 2.09788 -0.00000 -0.00000 -0.00001 -0.00001 2.09787 A54 2.18174 -0.00000 0.00000 -0.00000 -0.00000 2.18174 A55 2.12021 0.00000 0.00001 0.00000 0.00001 2.12022 A56 2.08583 -0.00000 -0.00000 -0.00000 -0.00001 2.08582 A57 2.07714 0.00000 -0.00000 -0.00000 -0.00000 2.07714 A58 2.10742 0.00000 0.00000 0.00000 0.00000 2.10743 A59 2.10319 -0.00000 0.00000 -0.00000 -0.00000 2.10319 A60 2.07256 -0.00000 -0.00000 0.00000 -0.00000 2.07256 A61 2.09070 -0.00000 -0.00000 0.00000 0.00000 2.09070 A62 2.10109 0.00000 0.00000 0.00000 0.00000 2.10110 A63 2.09139 -0.00000 -0.00000 -0.00000 -0.00000 2.09139 A64 2.09289 -0.00000 -0.00000 -0.00000 -0.00000 2.09289 A65 2.09407 0.00000 0.00000 0.00000 0.00000 2.09407 A66 2.09622 0.00000 0.00000 0.00000 0.00000 2.09622 A67 2.09075 0.00000 0.00000 0.00000 0.00000 2.09075 A68 2.09061 0.00000 -0.00000 -0.00000 -0.00000 2.09061 A69 2.10182 -0.00000 -0.00000 -0.00000 -0.00000 2.10182 A70 2.10746 0.00000 0.00000 -0.00000 0.00000 2.10746 A71 2.07575 -0.00000 -0.00000 -0.00001 -0.00001 2.07574 A72 2.09998 0.00000 0.00000 0.00001 0.00001 2.09999 A73 3.14127 -0.00000 -0.00001 -0.00000 -0.00001 3.14127 A74 3.14162 0.00001 -0.00019 0.00031 0.00011 3.14173 D1 -0.01446 -0.00000 0.00002 -0.00001 0.00001 -0.01445 D2 3.07018 0.00000 0.00000 -0.00001 -0.00001 3.07017 D3 0.00522 0.00000 -0.00002 0.00001 -0.00001 0.00521 D4 3.13717 0.00000 0.00002 0.00001 0.00003 3.13720 D5 -2.98096 -0.00000 0.00006 -0.00020 -0.00014 -2.98110 D6 -0.93727 -0.00000 0.00005 -0.00021 -0.00016 -0.93743 D7 1.20887 -0.00000 0.00004 -0.00018 -0.00014 1.20873 D8 0.00349 -0.00000 0.00004 -0.00012 -0.00008 0.00341 D9 3.13480 -0.00000 0.00000 -0.00001 -0.00001 3.13478 D10 -0.01211 0.00000 -0.00002 0.00009 0.00007 -0.01204 D11 3.13340 0.00000 -0.00001 0.00003 0.00002 3.13342 D12 -0.01347 -0.00000 0.00002 -0.00003 -0.00001 -0.01347 D13 -3.03177 -0.00000 0.00001 -0.00004 -0.00004 -3.03180 D14 0.00618 0.00000 -0.00004 0.00010 0.00005 0.00624 D15 -3.12533 -0.00000 -0.00000 -0.00001 -0.00001 -3.12534 D16 0.01702 -0.00000 0.00000 -0.00004 -0.00004 0.01698 D17 -3.12827 0.00000 -0.00002 0.00002 0.00001 -3.12826 D18 3.02162 -0.00000 0.00002 -0.00003 -0.00001 3.02161 D19 -0.12367 0.00000 0.00000 0.00004 0.00004 -0.12363 D20 1.72402 0.00000 0.00002 0.00004 0.00006 1.72408 D21 -0.39363 0.00000 0.00003 0.00006 0.00009 -0.39354 D22 -2.47314 -0.00000 0.00002 0.00003 0.00005 -2.47309 D23 -1.26769 0.00000 0.00000 0.00002 0.00002 -1.26767 D24 2.89784 0.00000 0.00001 0.00004 0.00005 2.89789 D25 0.81833 -0.00000 -0.00000 0.00001 0.00001 0.81835 D26 0.01987 0.00000 -0.00002 0.00001 -0.00001 0.01987 D27 -3.06688 0.00000 -0.00000 0.00001 0.00001 -3.06686 D28 -0.01620 -0.00000 0.00001 -0.00000 0.00000 -0.01620 D29 3.13164 -0.00000 -0.00001 -0.00000 -0.00001 3.13163 D30 1.18793 0.00000 -0.00003 -0.00001 -0.00004 1.18788 D31 -0.88537 -0.00000 -0.00000 -0.00005 -0.00006 -0.88543 D32 -2.98520 -0.00000 -0.00001 -0.00006 -0.00007 -2.98527 D33 -3.00471 0.00000 -0.00004 -0.00002 -0.00006 -3.00477 D34 1.20518 -0.00000 -0.00001 -0.00006 -0.00008 1.20510 D35 -0.89465 -0.00000 -0.00002 -0.00007 -0.00009 -0.89474 D36 -0.91327 0.00000 -0.00004 -0.00001 -0.00005 -0.91331 D37 -2.98657 -0.00000 -0.00002 -0.00005 -0.00006 -2.98663 D38 1.19679 -0.00000 -0.00002 -0.00005 -0.00008 1.19672 D39 -0.08574 -0.00000 0.00002 -0.00003 -0.00001 -0.08575 D40 -3.10392 -0.00000 0.00001 0.00002 0.00004 -3.10388 D41 1.90898 -0.00000 0.00000 -0.00003 -0.00003 1.90895 D42 -1.10920 -0.00000 -0.00001 0.00002 0.00002 -1.10918 D43 -2.25965 0.00000 0.00002 -0.00003 -0.00001 -2.25966 D44 1.00536 0.00000 0.00001 0.00003 0.00004 1.00540 D45 0.20891 -0.00000 0.00007 -0.00008 -0.00001 0.20890 D46 -2.95694 -0.00000 0.00005 -0.00006 -0.00001 -2.95695 D47 -1.81665 -0.00000 0.00006 -0.00005 0.00002 -1.81664 D48 1.30068 0.00000 0.00004 -0.00002 0.00002 1.30070 D49 2.37315 0.00000 0.00004 -0.00003 0.00002 2.37317 D50 -0.79271 0.00000 0.00003 -0.00001 0.00002 -0.79269 D51 -3.03949 0.00000 -0.00000 0.00003 0.00003 -3.03946 D52 0.04330 0.00000 -0.00000 0.00001 0.00001 0.04331 D53 -0.01757 -0.00000 0.00001 -0.00003 -0.00002 -0.01759 D54 3.06521 -0.00000 0.00001 -0.00005 -0.00004 3.06517 D55 -0.00989 0.00000 -0.00001 -0.00000 -0.00001 -0.00990 D56 3.06894 -0.00000 0.00000 -0.00008 -0.00008 3.06886 D57 -3.02967 0.00000 -0.00001 0.00005 0.00004 -3.02963 D58 0.04916 -0.00000 -0.00001 -0.00002 -0.00003 0.04913 D59 -3.13886 0.00000 0.00001 -0.00001 -0.00000 -3.13887 D60 -0.03780 0.00000 -0.00000 0.00005 0.00005 -0.03775 D61 0.05996 0.00000 0.00001 0.00001 0.00002 0.05998 D62 -3.12216 0.00000 -0.00000 0.00007 0.00007 -3.12209 D63 -3.12093 0.00000 -0.00001 0.00003 0.00002 -3.12091 D64 0.06122 -0.00000 -0.00000 -0.00001 -0.00001 0.06120 D65 0.06163 -0.00000 -0.00000 -0.00003 -0.00003 0.06160 D66 -3.03940 -0.00000 0.00001 -0.00007 -0.00007 -3.03947 D67 -0.02983 -0.00000 0.00000 -0.00002 -0.00002 -0.02985 D68 3.06924 0.00000 -0.00001 0.00002 0.00002 3.06926 D69 3.05215 -0.00000 0.00001 -0.00003 -0.00002 3.05213 D70 -0.02516 0.00000 0.00000 0.00005 0.00005 -0.02511 D71 0.03501 -0.00000 0.00002 -0.00003 -0.00002 0.03499 D72 3.11465 -0.00000 -0.00000 -0.00003 -0.00004 3.11461 D73 -3.08275 -0.00000 0.00004 -0.00006 -0.00002 -3.08277 D74 -0.00311 -0.00000 0.00001 -0.00005 -0.00004 -0.00315 D75 0.00495 -0.00000 0.00001 -0.00001 0.00000 0.00495 D76 3.13995 0.00000 0.00003 -0.00001 0.00002 3.13997 D77 -3.12609 0.00000 -0.00002 -0.00001 -0.00003 -3.12612 D78 0.00891 0.00000 -0.00001 -0.00001 -0.00002 0.00890 D79 -3.08845 -0.00000 -0.00024 -0.00010 -0.00033 -3.08878 D80 0.05039 -0.00000 -0.00024 -0.00009 -0.00033 0.05006 D81 0.06007 -0.00000 -0.00025 -0.00010 -0.00035 0.05972 D82 -3.08428 -0.00000 -0.00025 -0.00009 -0.00035 -3.08463 D83 3.14052 -0.00000 -0.00000 -0.00000 -0.00000 3.14051 D84 0.00438 -0.00000 -0.00002 -0.00001 -0.00003 0.00436 D85 0.00167 -0.00000 -0.00000 -0.00000 -0.00001 0.00166 D86 -3.13447 -0.00000 -0.00002 -0.00001 -0.00003 -3.13449 D87 -3.14061 0.00000 0.00000 0.00000 0.00000 -3.14061 D88 0.00125 0.00000 0.00000 0.00000 0.00000 0.00126 D89 -0.00171 0.00000 0.00000 0.00000 0.00001 -0.00170 D90 3.14016 0.00000 0.00000 0.00000 0.00000 3.14016 D91 -0.00067 0.00000 -0.00000 0.00000 0.00000 -0.00067 D92 -3.14025 -0.00000 -0.00000 -0.00000 -0.00001 -3.14025 D93 3.13556 0.00000 0.00002 0.00001 0.00003 3.13558 D94 -0.00402 -0.00000 0.00001 0.00000 0.00001 -0.00400 D95 -0.00031 -0.00000 0.00000 -0.00001 -0.00000 -0.00031 D96 -3.14054 -0.00000 0.00000 -0.00002 -0.00001 -3.14055 D97 3.13928 -0.00000 0.00001 0.00000 0.00001 3.13928 D98 -0.00095 -0.00000 0.00001 -0.00001 -0.00000 -0.00095 D99 0.00027 0.00000 -0.00000 0.00001 0.00000 0.00027 D100 -3.14129 0.00000 0.00000 0.00000 0.00001 -3.14128 D101 3.14049 0.00000 -0.00001 0.00002 0.00001 3.14051 D102 -0.00107 0.00000 0.00000 0.00001 0.00002 -0.00105 D103 0.00075 -0.00000 0.00000 -0.00001 -0.00000 0.00075 D104 -3.14112 -0.00000 0.00000 -0.00000 -0.00000 -3.14112 D105 -3.14087 -0.00000 -0.00001 -0.00000 -0.00001 -3.14088 D106 0.00044 0.00000 -0.00001 0.00000 -0.00001 0.00043 Item Value Threshold Converged? Maximum Force 0.000022 0.000002 NO RMS Force 0.000003 0.000001 NO Maximum Displacement 0.001100 0.000006 NO RMS Displacement 0.000223 0.000004 NO Predicted change in Energy=-5.448492D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.180282 5.356038 7.776269 2 9 0 0.038886 7.366180 1.074298 3 9 0 2.832644 10.168408 4.824952 4 8 0 2.571753 5.935420 5.053363 5 1 0 1.621772 5.755032 5.050578 6 7 0 4.941560 6.171160 1.646312 7 7 0 4.795483 8.216451 2.633565 8 7 0 4.642133 7.222553 3.551798 9 7 0 1.775915 7.736503 8.787875 10 7 0 0.075779 9.100528 16.077767 11 6 0 4.975129 7.525439 1.517481 12 6 0 4.720173 6.020547 2.940983 13 6 0 4.282980 7.530877 4.914734 14 6 0 2.764227 7.335304 5.158274 15 6 0 1.974507 8.100073 4.049746 16 6 0 1.292462 7.382888 3.065068 17 6 0 0.697597 8.072561 2.017209 18 6 0 0.723041 9.466869 1.941820 19 6 0 1.426388 10.153692 2.908289 20 6 0 2.049128 9.487265 3.928632 21 6 0 2.375118 7.854356 6.484804 22 6 0 2.090590 7.134911 7.628237 23 6 0 1.808548 5.511385 9.418516 24 6 0 1.628266 6.851599 9.787965 25 6 0 1.295844 7.313950 11.138225 26 6 0 1.196993 6.420224 12.214926 27 6 0 0.883180 6.873864 13.484912 28 6 0 0.661607 8.242671 13.701363 29 6 0 0.759257 9.145641 12.630722 30 6 0 1.073588 8.680790 11.365663 31 6 0 0.339704 8.714116 15.006737 32 1 0 5.146258 8.023225 0.572894 33 1 0 4.613386 5.090528 3.480009 34 1 0 1.260814 6.300162 3.067961 35 1 0 0.158982 9.958908 1.150992 36 1 0 2.321554 8.932206 6.596689 37 1 0 1.727177 4.632815 10.044057 38 1 0 1.370490 5.359178 12.067764 39 1 0 0.809508 6.177939 14.313275 40 1 0 0.587873 10.203121 12.800457 41 1 0 1.151659 9.370708 10.532646 42 1 0 4.569307 8.562840 5.108914 43 1 0 4.823460 6.867074 5.594263 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.317285 0.000000 3 F 5.682848 5.452061 0.000000 4 O 2.811254 4.929041 4.247166 0.000000 5 H 2.810787 4.572977 4.582031 0.966960 0.000000 6 N 6.772403 5.078531 5.525330 4.156868 4.773173 7 N 6.439615 5.077351 3.530588 4.000437 4.687534 8 N 5.233617 5.229581 3.684188 2.863194 3.677301 9 N 2.617914 7.915407 4.768186 4.221828 4.232892 10 N 9.346925 15.103424 11.634712 11.738197 11.626751 11 C 7.189569 4.958656 4.744987 4.561452 5.182868 12 C 5.502055 5.216290 4.931213 3.014151 3.757789 13 C 4.164090 5.726116 3.011330 2.343714 3.202204 14 C 3.333524 4.909918 2.853466 1.416942 1.952962 15 C 4.632391 3.624709 2.369674 2.459608 2.573966 16 C 5.204974 2.352636 3.637098 2.772195 2.588553 17 C 6.537937 1.349798 4.102977 4.159094 3.927641 18 C 7.284454 2.373511 3.640746 5.056735 4.924411 19 C 6.876268 3.613711 2.377261 4.868986 4.896507 20 C 5.646994 4.085008 1.371585 3.762148 3.920581 21 C 2.819120 5.913533 2.884316 2.402083 2.651735 22 C 1.787273 6.871469 4.196565 2.881019 2.961112 23 C 1.690946 8.729144 6.620987 4.451612 4.378714 24 C 2.566777 8.872368 6.089601 4.913858 4.862647 25 C 3.989787 10.142252 7.096978 6.368189 6.292527 26 C 4.669158 11.240536 8.446062 7.308419 7.207691 27 C 6.047717 12.449038 9.468333 8.650027 8.540216 28 C 6.763562 12.672757 9.338765 9.152047 9.052422 29 C 6.320294 11.714792 8.140947 8.426567 8.348577 30 C 5.016224 10.426456 6.934565 7.044621 6.981466 31 C 8.181937 14.000724 10.582932 10.572268 10.465418 32 H 8.234045 5.173814 5.294773 5.573293 6.133217 33 H 4.944526 5.647308 5.546601 2.712481 3.443546 34 H 4.889269 2.569862 4.530011 2.406952 2.087637 35 H 8.316632 2.596640 4.548664 6.102329 5.917693 36 H 3.768334 6.177362 2.220014 3.380115 3.602025 37 H 2.423060 9.527759 7.687907 5.226578 5.119113 38 H 4.367231 11.254223 8.816174 7.139812 7.032834 39 H 6.729561 13.314514 10.490243 9.429225 9.307856 40 H 7.160478 12.076937 8.285462 9.064574 8.995280 41 H 4.977274 9.732252 6.003316 6.621209 6.583858 42 H 4.806850 6.183432 2.382117 3.301006 4.071259 43 H 3.745767 6.600858 3.931157 2.496144 3.432643 6 7 8 9 10 6 N 0.000000 7 N 2.275790 0.000000 8 N 2.196806 1.361800 0.000000 9 N 7.967027 6.871948 5.991315 0.000000 10 N 15.508833 14.275985 13.463963 7.608781 0.000000 11 C 1.360807 1.324921 2.083524 7.945952 15.443007 12 C 1.322070 2.218597 1.350557 6.767518 14.269960 13 C 3.600714 2.436473 1.442793 4.618320 12.032358 14 C 4.293004 3.358062 2.473866 3.783084 11.383281 15 C 4.277921 3.158642 2.852057 4.756205 12.217993 16 C 4.098423 3.626594 3.388645 5.754067 13.181841 17 C 4.665203 4.146478 4.317041 6.864227 14.111791 18 C 5.361430 4.315883 4.794608 7.139410 14.155499 19 C 5.459815 3.896047 4.398488 6.366671 13.280378 20 C 4.956984 3.291600 3.463322 5.172239 12.314429 21 C 5.729814 4.563038 3.760460 2.382660 9.943080 22 C 6.696288 5.782121 4.809929 1.343761 8.906047 23 C 8.405845 7.891434 6.736148 2.312990 7.760802 24 C 8.816315 7.942262 6.936194 1.343516 6.857807 25 C 10.231990 9.240737 8.292158 2.435809 5.392541 26 C 11.215142 10.391248 9.357485 3.716507 4.833497 27 C 12.534619 11.612940 10.626292 4.858321 3.511813 28 C 12.958912 11.814642 10.949836 5.063621 2.593532 29 C 12.124209 10.821167 10.059914 4.217432 3.514441 30 C 10.757566 9.503560 8.713063 2.833714 4.834845 31 C 14.357738 13.160434 12.326852 6.456986 1.168793 32 H 2.150412 2.099224 3.125553 8.884105 16.348437 33 H 2.153580 3.243612 2.133427 6.574638 13.977607 34 H 3.947862 4.044101 3.538110 5.919951 13.360442 35 H 6.120901 5.170235 5.774959 8.116375 14.951667 36 H 6.244520 4.726413 4.192775 2.555137 9.744880 37 H 9.122548 8.784779 7.573186 3.348619 7.687212 38 H 11.046199 10.435454 9.311149 4.071083 5.635078 39 H 13.323882 12.508363 11.471252 5.821779 3.491894 40 H 12.634327 11.181079 10.528936 4.857619 3.495528 41 H 10.176806 8.775263 8.095074 2.470738 5.654988 42 H 4.224727 2.509680 2.055793 4.692614 11.865776 43 H 4.010556 3.253818 2.081083 4.499177 11.723167 11 12 13 14 15 11 C 0.000000 12 C 2.087118 0.000000 13 C 3.467049 2.523475 0.000000 14 C 4.263757 3.235845 1.550540 0.000000 15 C 3.968162 3.618352 2.530067 1.561206 0.000000 16 C 3.997173 3.690606 3.519427 2.559271 1.396113 17 C 4.341239 4.609256 4.641556 3.831553 2.400513 18 C 4.693556 5.371455 5.025878 4.365271 2.806715 19 C 4.629863 5.285166 4.366360 3.846500 2.412615 20 C 4.268945 4.486431 3.128889 2.579597 1.394466 21 C 5.616275 4.628262 2.491926 1.476652 2.479995 22 C 6.768635 5.488794 3.510906 2.568007 3.708182 23 C 8.747001 7.120059 5.521342 4.731772 5.962596 24 C 8.947428 7.558551 5.590823 4.791494 5.882663 25 C 10.302455 8.977399 6.906654 6.157630 7.164154 26 C 11.398735 9.928674 8.003104 7.286284 8.372371 27 C 12.664439 11.252782 9.243282 8.548928 9.576896 28 C 12.944801 11.713051 9.530259 8.844698 9.741548 29 C 11.995948 10.924564 8.634845 7.945735 8.729444 30 C 10.655682 9.557704 7.296368 6.572691 7.394020 31 C 14.312937 13.115877 10.899449 10.235802 11.095282 32 H 1.081350 3.130513 4.454125 5.212774 4.706847 33 H 3.148201 1.080226 2.850072 3.357824 4.042976 34 H 4.207307 3.472963 3.749496 2.775099 2.170930 35 H 5.408453 6.286431 6.088387 5.452423 3.892836 36 H 5.900747 5.253124 2.939369 2.194332 2.701815 37 H 9.571780 7.831825 6.421904 5.678890 6.929273 38 H 11.357579 9.744533 8.022762 7.320425 8.495055 39 H 13.524071 12.026932 10.110787 9.432627 10.506752 40 H 12.398530 11.479505 9.109299 8.447712 9.106069 41 H 9.964795 9.032785 6.689625 5.968845 6.657295 42 H 3.760224 3.344539 1.088410 2.183483 2.840595 43 H 4.132384 2.786964 1.092937 2.156331 3.467326 16 17 18 19 20 16 C 0.000000 17 C 1.388353 0.000000 18 C 2.434935 1.396576 0.000000 19 C 2.778466 2.378291 1.378581 0.000000 20 C 2.397225 2.735244 2.388796 1.368587 0.000000 21 C 3.617875 4.777143 5.095906 4.356431 3.050685 22 C 4.639074 5.856897 6.296313 5.641995 4.384332 23 C 6.643430 7.910321 8.527905 8.005006 6.782649 24 C 6.752212 7.920955 8.319919 7.633774 6.438605 25 C 8.073451 9.172039 9.462400 8.707067 7.567626 26 C 9.200855 10.342777 10.725828 10.030199 8.876686 27 C 10.440295 11.531675 11.831834 11.086807 9.975560 28 C 10.689619 11.685447 11.823252 10.987599 9.948894 29 C 9.741321 10.667799 10.693789 9.797291 8.803797 30 C 8.404304 9.375761 9.463066 8.591919 7.543972 31 C 12.053355 13.010284 13.092197 12.232158 11.235849 32 H 4.633865 4.677506 4.850043 4.881638 4.795477 33 H 4.056554 5.134755 6.054187 6.009947 5.109597 34 H 1.083191 2.136045 3.403737 3.860389 3.394085 35 H 3.403579 2.144468 1.088887 2.175397 3.392696 36 H 3.991461 4.934355 4.950647 3.987185 2.738765 37 H 7.513865 8.793303 9.488025 9.027167 7.814587 38 H 9.227677 10.432109 10.946555 10.338592 9.151346 39 H 11.322866 12.441678 12.801462 12.093835 10.969462 40 H 10.160115 10.992258 10.884407 9.927765 9.019811 41 H 7.728904 8.625776 8.602049 7.669377 6.665736 42 H 4.038231 4.978871 5.063745 4.153493 2.932393 43 H 4.373881 5.592071 6.075583 5.436581 4.163729 21 22 23 24 25 21 C 0.000000 22 C 1.380579 0.000000 23 C 3.796997 2.433204 0.000000 24 C 3.531881 2.226754 1.401844 0.000000 25 C 4.807410 3.603289 2.543521 1.465426 0.000000 26 C 6.023206 4.727263 3.003314 2.502443 1.402784 27 C 7.224179 5.985535 4.387280 3.771348 2.422996 28 C 7.427357 6.336559 5.207511 4.264293 2.799010 29 C 6.484653 5.553408 4.962569 3.754874 2.422925 30 C 5.118570 4.170418 3.791658 2.478455 1.403345 31 C 8.803717 7.746080 6.606300 5.689020 4.223749 32 H 6.531340 7.739772 9.782365 9.933101 11.267429 33 H 4.655898 5.267998 6.581042 7.197404 8.637011 34 H 3.915611 4.709719 6.422752 6.752596 8.133766 35 H 6.147353 7.325352 9.531710 9.295777 10.393896 36 H 1.084964 2.085115 4.464068 3.872185 4.929136 37 H 4.844217 3.496961 1.081577 2.235703 2.927753 38 H 6.197147 4.835408 2.689531 2.737016 2.165813 39 H 8.157602 6.873623 5.039944 4.647861 3.407050 40 H 6.971256 6.198704 5.911002 4.624956 3.407572 41 H 4.492349 3.783645 4.070277 2.669759 2.148900 42 H 2.685049 3.811825 5.958678 5.785464 6.973369 43 H 2.786066 3.417216 5.054948 5.272252 6.586295 26 27 28 29 30 26 C 0.000000 27 C 1.384605 0.000000 28 C 2.411938 1.403417 0.000000 29 C 2.791487 2.430221 1.403982 0.000000 30 C 2.417982 2.791497 2.411881 1.383931 0.000000 31 C 3.713636 2.449050 1.424740 2.451058 3.714447 32 H 12.397710 13.646064 13.875047 12.880093 11.554345 33 H 9.473047 10.825563 11.403010 10.725382 9.359685 34 H 9.147976 10.439569 10.825970 9.989730 8.634483 35 H 11.662350 12.734503 12.677142 11.524146 10.334873 36 H 6.256140 7.331665 7.328525 6.236656 4.935964 37 H 2.861573 4.192149 5.248084 5.290870 4.308123 38 H 1.085162 2.130739 3.389054 3.876575 3.407962 39 H 2.147537 1.084400 2.158571 3.411857 3.875877 40 H 3.876104 3.411691 2.158804 1.084640 2.147567 41 H 3.396686 3.875847 3.399028 2.146289 1.084435 42 H 8.152222 9.305779 9.444724 8.451848 7.168046 43 H 7.562019 8.819762 9.216201 8.439275 7.117596 31 32 33 34 35 31 C 0.000000 32 H 15.228792 0.000000 33 H 12.816404 4.163649 0.000000 34 H 12.215154 4.928588 3.587860 0.000000 35 H 13.912722 5.380891 6.997654 4.274953 0.000000 36 H 8.643159 6.715005 5.452035 4.528216 5.948651 37 H 6.573453 10.624872 7.185154 7.187730 10.483946 38 H 4.577738 12.388930 9.183578 9.049527 11.908031 39 H 2.670918 14.526202 11.533066 11.255030 13.710019 40 H 2.673274 13.230423 11.367239 10.507493 11.659915 41 H 4.594331 10.815229 8.946686 8.072279 9.452345 42 H 10.764726 4.604295 3.835652 4.497925 6.088113 43 H 10.588215 5.162850 2.769534 4.404093 7.145589 36 37 38 39 40 36 H 0.000000 37 H 5.542779 0.000000 38 H 6.603311 2.179500 0.000000 39 H 8.331745 4.632034 2.455074 0.000000 40 H 6.565639 6.318549 4.961160 4.305790 0.000000 41 H 4.129491 4.797663 4.300796 4.960242 2.480672 42 H 2.720717 6.919425 8.301896 10.224681 8.814883 43 H 3.395462 5.863408 7.490192 9.623299 8.999924 41 42 43 41 H 0.000000 42 H 6.461411 0.000000 43 H 6.643638 1.782072 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): 0.3451368 0.0570201 0.0542904 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 2809.5012885896 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ 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-31113.chk" B after Tr= 0.000229 -0.000110 0.000039 Rot= 1.000000 0.000002 -0.000001 -0.000009 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= 37086768. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 1782. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 1906 40. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 1782. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 3261 380. Error on total polarization charges = 0.00899 SCF Done: E(RM06L) = -1754.61474981 A.U. after 7 cycles NFock= 7 Conv=0.73D-08 -V/T= 2.0065 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000001461 -0.000002234 0.000000390 2 9 0.000002198 -0.000000073 0.000000453 3 9 0.000005799 0.000003524 0.000005565 4 8 -0.000005004 -0.000001952 0.000000924 5 1 0.000002725 -0.000001239 0.000000174 6 7 0.000004449 -0.000002501 0.000002820 7 7 0.000003149 -0.000002746 0.000002382 8 7 -0.000000710 -0.000000320 0.000005443 9 7 -0.000001683 -0.000000839 -0.000000205 10 7 -0.000002961 0.000003178 -0.000000062 11 6 0.000000176 -0.000003287 -0.000001400 12 6 -0.000000178 -0.000002598 -0.000003891 13 6 0.000006850 0.000000179 -0.000000685 14 6 0.000001333 0.000000180 0.000000131 15 6 0.000002011 -0.000001711 0.000001612 16 6 -0.000000097 -0.000000517 -0.000001038 17 6 0.000001878 -0.000003813 -0.000002623 18 6 0.000001269 0.000001818 -0.000001818 19 6 0.000004876 -0.000000832 0.000003189 20 6 -0.000005557 -0.000003698 -0.000010791 21 6 -0.000002135 0.000001070 0.000002076 22 6 0.000002025 0.000002995 -0.000001070 23 6 -0.000001026 0.000000781 0.000002474 24 6 -0.000000937 0.000001046 -0.000002753 25 6 -0.000001386 -0.000000501 0.000001504 26 6 -0.000002117 0.000000704 -0.000000370 27 6 -0.000002323 0.000000178 0.000000387 28 6 -0.000002645 0.000002996 0.000001336 29 6 -0.000001432 0.000002915 -0.000002514 30 6 -0.000001617 0.000004236 0.000000424 31 6 -0.000001986 0.000001401 -0.000003639 32 1 0.000001992 -0.000002560 0.000002036 33 1 0.000000325 0.000000302 0.000000930 34 1 0.000001579 -0.000000011 0.000001616 35 1 0.000002761 -0.000002025 -0.000000966 36 1 -0.000000073 -0.000001286 -0.000001227 37 1 -0.000001954 0.000001881 -0.000000129 38 1 -0.000002588 0.000002675 0.000000769 39 1 -0.000002874 0.000002844 -0.000000971 40 1 -0.000001162 0.000001035 -0.000001366 41 1 -0.000000835 0.000000242 -0.000000218 42 1 0.000000291 -0.000001831 0.000000377 43 1 -0.000000947 0.000000397 0.000000726 ------------------------------------------------------------------- Cartesian Forces: Max 0.000010791 RMS 0.000002457 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000008519 RMS 0.000001048 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= -5.89D-09 DEPred=-5.45D-09 R= 1.08D+00 Trust test= 1.08D+00 RLast= 8.22D-04 DXMaxT set to 3.56D-01 ITU= 0 0 0 0 0 0 0 1 1 1 0 1 0 -1 1 0 Eigenvalues --- 0.00215 0.00573 0.00797 0.01002 0.01169 Eigenvalues --- 0.01262 0.01525 0.01584 0.01666 0.01789 Eigenvalues --- 0.01803 0.01828 0.02005 0.02041 0.02049 Eigenvalues --- 0.02080 0.02120 0.02127 0.02150 0.02170 Eigenvalues --- 0.02172 0.02187 0.02206 0.02209 0.02215 Eigenvalues --- 0.02242 0.02290 0.02305 0.02335 0.02445 Eigenvalues --- 0.02465 0.02478 0.02626 0.03551 0.05038 Eigenvalues --- 0.05252 0.05543 0.06198 0.07036 0.07490 Eigenvalues --- 0.08349 0.08490 0.09277 0.12695 0.13904 Eigenvalues --- 0.15603 0.15837 0.15971 0.16000 0.16000 Eigenvalues --- 0.16003 0.16006 0.16012 0.16089 0.16130 Eigenvalues --- 0.16414 0.17571 0.20475 0.22058 0.22695 Eigenvalues --- 0.22917 0.23021 0.23529 0.23640 0.23885 Eigenvalues --- 0.24017 0.24378 0.24631 0.24889 0.24949 Eigenvalues --- 0.25009 0.25150 0.25548 0.26038 0.26107 Eigenvalues --- 0.26278 0.29345 0.32168 0.33471 0.34082 Eigenvalues --- 0.34264 0.34600 0.34850 0.35023 0.35069 Eigenvalues --- 0.35141 0.35185 0.35289 0.35459 0.35620 Eigenvalues --- 0.35863 0.36169 0.36925 0.37954 0.39529 Eigenvalues --- 0.40189 0.41174 0.41447 0.41799 0.42298 Eigenvalues --- 0.43512 0.44376 0.44635 0.45057 0.45636 Eigenvalues --- 0.45938 0.46393 0.46660 0.46750 0.48764 Eigenvalues --- 0.48940 0.50792 0.51130 0.51336 0.52077 Eigenvalues --- 0.53155 0.54337 0.54850 0.55030 0.56051 Eigenvalues --- 0.58862 0.65389 1.22514 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 16 15 14 13 12 11 10 9 8 7 RFO step: Lambda=-7.95904443D-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: 1.32601 -0.32601 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00007373 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 3.37746 0.00000 0.00000 0.00001 0.00001 3.37747 R2 3.19542 0.00000 0.00000 -0.00000 0.00000 3.19543 R3 2.55075 -0.00000 -0.00000 -0.00000 -0.00000 2.55075 R4 2.59192 0.00001 0.00001 0.00001 0.00002 2.59194 R5 1.82729 -0.00000 -0.00000 -0.00000 -0.00000 1.82729 R6 2.67763 0.00000 -0.00001 0.00001 0.00000 2.67763 R7 2.57155 -0.00000 -0.00000 -0.00000 -0.00000 2.57155 R8 2.49835 -0.00000 -0.00000 -0.00000 -0.00000 2.49835 R9 2.57343 -0.00000 -0.00000 -0.00000 -0.00000 2.57343 R10 2.50374 0.00000 0.00000 0.00000 0.00000 2.50374 R11 2.55218 0.00000 0.00000 0.00000 0.00001 2.55219 R12 2.72648 -0.00000 -0.00001 0.00000 -0.00000 2.72648 R13 2.53934 -0.00000 -0.00000 0.00000 -0.00000 2.53934 R14 2.53888 -0.00000 -0.00000 -0.00000 -0.00000 2.53887 R15 2.20870 0.00000 0.00000 0.00000 0.00000 2.20870 R16 2.04346 -0.00000 -0.00000 -0.00000 -0.00000 2.04345 R17 2.04133 -0.00000 -0.00000 -0.00000 -0.00000 2.04133 R18 2.93010 0.00000 -0.00000 0.00001 0.00001 2.93011 R19 2.05680 -0.00000 -0.00000 -0.00000 -0.00000 2.05680 R20 2.06535 -0.00000 -0.00000 -0.00000 -0.00000 2.06535 R21 2.95025 -0.00000 0.00001 -0.00001 0.00000 2.95025 R22 2.79047 0.00000 0.00000 0.00000 0.00000 2.79047 R23 2.63827 -0.00000 0.00000 -0.00000 -0.00000 2.63827 R24 2.63516 0.00000 -0.00000 0.00000 -0.00000 2.63516 R25 2.62361 0.00000 0.00000 -0.00000 0.00000 2.62361 R26 2.04694 -0.00000 -0.00000 0.00000 -0.00000 2.04693 R27 2.63915 0.00000 0.00000 0.00000 0.00000 2.63915 R28 2.60514 0.00000 -0.00000 0.00000 0.00000 2.60514 R29 2.05770 -0.00000 -0.00000 -0.00000 -0.00000 2.05770 R30 2.58625 -0.00000 -0.00000 -0.00000 -0.00001 2.58625 R31 2.60892 -0.00000 -0.00000 -0.00000 -0.00000 2.60891 R32 2.05029 -0.00000 -0.00000 -0.00000 -0.00000 2.05028 R33 2.64910 -0.00000 -0.00000 0.00000 -0.00000 2.64910 R34 2.04388 -0.00000 -0.00000 -0.00000 -0.00000 2.04388 R35 2.76925 0.00000 0.00000 0.00000 0.00000 2.76926 R36 2.65088 -0.00000 -0.00000 -0.00000 -0.00000 2.65088 R37 2.65194 0.00000 0.00000 0.00000 0.00000 2.65194 R38 2.61652 -0.00000 -0.00000 -0.00000 -0.00000 2.61652 R39 2.05066 -0.00000 -0.00000 -0.00000 -0.00000 2.05066 R40 2.65207 0.00000 0.00000 0.00000 0.00000 2.65208 R41 2.04922 -0.00000 -0.00000 -0.00000 -0.00000 2.04922 R42 2.65314 0.00000 0.00000 0.00000 0.00000 2.65314 R43 2.69237 -0.00000 -0.00000 -0.00000 -0.00000 2.69236 R44 2.61525 -0.00000 -0.00000 -0.00000 -0.00000 2.61525 R45 2.04967 -0.00000 -0.00000 -0.00000 -0.00000 2.04967 R46 2.04929 -0.00000 -0.00000 -0.00000 -0.00000 2.04928 A1 1.54876 -0.00000 -0.00000 0.00000 -0.00000 1.54876 A2 1.89439 0.00000 0.00000 0.00001 0.00001 1.89440 A3 1.78259 -0.00000 0.00000 -0.00001 -0.00000 1.78259 A4 1.77483 0.00000 -0.00000 0.00000 0.00000 1.77483 A5 1.91570 -0.00000 0.00000 -0.00001 -0.00001 1.91569 A6 2.10485 -0.00000 -0.00000 -0.00000 -0.00001 2.10484 A7 2.25469 0.00000 0.00000 0.00001 0.00001 2.25470 A8 1.95331 0.00000 -0.00000 0.00000 0.00000 1.95331 A9 2.02189 0.00000 -0.00000 0.00000 0.00000 2.02189 A10 2.14687 0.00000 0.00000 -0.00000 0.00000 2.14687 A11 2.11438 -0.00000 -0.00000 -0.00000 -0.00000 2.11438 A12 1.92963 0.00000 -0.00000 0.00001 0.00000 1.92963 A13 2.21841 -0.00000 0.00000 -0.00000 -0.00000 2.21841 A14 2.13514 -0.00000 0.00000 -0.00001 -0.00000 2.13514 A15 1.94469 0.00000 -0.00001 0.00001 0.00000 1.94470 A16 1.88143 -0.00000 0.00000 -0.00000 0.00000 1.88143 A17 1.91181 0.00000 0.00001 -0.00000 0.00001 1.91181 A18 1.92756 -0.00000 -0.00000 0.00000 -0.00000 1.92756 A19 1.88611 -0.00000 -0.00000 -0.00001 -0.00001 1.88611 A20 1.91223 0.00000 0.00001 -0.00000 0.00000 1.91224 A21 1.81939 0.00000 -0.00001 0.00001 0.00000 1.81939 A22 1.94193 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-3.10388 -0.00000 0.00001 0.00000 0.00001 -3.10386 D41 1.90895 0.00000 -0.00001 0.00004 0.00003 1.90898 D42 -1.10918 0.00000 0.00001 0.00002 0.00002 -1.10916 D43 -2.25966 0.00000 -0.00000 0.00003 0.00003 -2.25963 D44 1.00540 0.00000 0.00001 0.00001 0.00003 1.00542 D45 0.20890 0.00000 -0.00000 0.00006 0.00005 0.20895 D46 -2.95695 0.00000 -0.00000 0.00005 0.00004 -2.95691 D47 -1.81664 0.00000 0.00001 0.00005 0.00005 -1.81659 D48 1.30070 0.00000 0.00001 0.00004 0.00004 1.30074 D49 2.37317 0.00000 0.00001 0.00005 0.00005 2.37322 D50 -0.79269 0.00000 0.00001 0.00004 0.00004 -0.79264 D51 -3.03946 0.00000 0.00001 -0.00000 0.00001 -3.03945 D52 0.04331 0.00000 0.00000 0.00000 0.00000 0.04331 D53 -0.01759 0.00000 -0.00001 0.00002 0.00001 -0.01758 D54 3.06517 0.00000 -0.00001 0.00002 0.00001 3.06518 D55 -0.00990 -0.00000 -0.00000 -0.00002 -0.00002 -0.00992 D56 3.06886 0.00000 -0.00003 0.00002 -0.00001 3.06885 D57 -3.02963 -0.00000 0.00001 -0.00004 -0.00003 -3.02966 D58 0.04913 -0.00000 -0.00001 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0.00000 0.00001 -0.00400 D95 -0.00031 -0.00000 -0.00000 0.00000 0.00000 -0.00031 D96 -3.14055 0.00000 -0.00000 0.00000 -0.00000 -3.14055 D97 3.13928 0.00000 0.00000 0.00000 0.00000 3.13929 D98 -0.00095 0.00000 -0.00000 0.00000 0.00000 -0.00095 D99 0.00027 0.00000 0.00000 -0.00000 0.00000 0.00027 D100 -3.14128 0.00000 0.00000 0.00000 0.00000 -3.14128 D101 3.14051 0.00000 0.00000 -0.00000 0.00000 3.14051 D102 -0.00105 0.00000 0.00001 -0.00000 0.00000 -0.00105 D103 0.00075 -0.00000 -0.00000 -0.00000 -0.00000 0.00074 D104 -3.14112 -0.00000 -0.00000 -0.00000 -0.00000 -3.14112 D105 -3.14088 -0.00000 -0.00000 -0.00000 -0.00000 -3.14089 D106 0.00043 -0.00000 -0.00000 -0.00000 -0.00000 0.00043 Item Value Threshold Converged? Maximum Force 0.000009 0.000002 NO RMS Force 0.000001 0.000001 NO Maximum Displacement 0.000350 0.000006 NO RMS Displacement 0.000074 0.000004 NO Predicted change in Energy=-7.757323D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.180322 5.356046 7.776267 2 9 0 0.038843 7.366147 1.074285 3 9 0 2.832594 10.168415 4.824926 4 8 0 2.571719 5.935423 5.053371 5 1 0 1.621744 5.755011 5.050596 6 7 0 4.941667 6.171180 1.646352 7 7 0 4.795554 8.216466 2.633611 8 7 0 4.642127 7.222566 3.551827 9 7 0 1.775842 7.736503 8.787857 10 7 0 0.075834 9.100512 16.077781 11 6 0 4.975244 7.525458 1.517529 12 6 0 4.720173 6.020563 2.941001 13 6 0 4.282941 7.530901 4.914749 14 6 0 2.764179 7.335310 5.158266 15 6 0 1.974467 8.100067 4.049723 16 6 0 1.292416 7.382871 3.065058 17 6 0 0.697565 8.072533 2.017183 18 6 0 0.723026 9.466842 1.941768 19 6 0 1.426372 10.153677 2.908232 20 6 0 2.049093 9.487256 3.928586 21 6 0 2.375035 7.854368 6.484785 22 6 0 2.090547 7.134919 7.628223 23 6 0 1.808620 5.511395 9.418523 24 6 0 1.628262 6.851602 9.787957 25 6 0 1.295850 7.313946 11.138224 26 6 0 1.196918 6.420207 12.214906 27 6 0 0.883117 6.873844 13.484895 28 6 0 0.661636 8.242663 13.701370 29 6 0 0.759368 9.145649 12.630747 30 6 0 1.073685 8.680800 11.365686 31 6 0 0.339744 8.714103 15.006745 32 1 0 5.146439 8.023251 0.572961 33 1 0 4.613336 5.090543 3.480012 34 1 0 1.260763 6.300147 3.067981 35 1 0 0.158980 9.958866 1.150923 36 1 0 2.321414 8.932216 6.596649 37 1 0 1.727320 4.632828 10.044076 38 1 0 1.370334 5.359152 12.067728 39 1 0 0.809379 6.177908 14.313241 40 1 0 0.588058 10.203136 12.800500 41 1 0 1.151818 9.370725 10.532682 42 1 0 4.569248 8.562869 5.108924 43 1 0 4.823408 6.867114 5.594300 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.317308 0.000000 3 F 5.682848 5.452069 0.000000 4 O 2.811233 4.929052 4.247172 0.000000 5 H 2.810776 4.573006 4.582054 0.966959 0.000000 6 N 6.772394 5.078671 5.525344 4.156923 4.773255 7 N 6.439592 5.077484 3.530607 4.000479 4.687605 8 N 5.233572 5.229632 3.684185 2.863208 3.677328 9 N 2.617918 7.915398 4.768201 4.221812 4.232869 10 N 9.346926 15.103452 11.634727 11.738179 11.626737 11 C 7.189557 4.958821 4.745002 4.561504 5.182953 12 C 5.502019 5.216328 4.931208 3.014168 3.757814 13 C 4.164046 5.726140 3.011322 2.343725 3.202219 14 C 3.333512 4.909919 2.853468 1.416943 1.952971 15 C 4.632402 3.624708 2.369681 2.459614 2.573994 16 C 5.204986 2.352637 3.637106 2.772203 2.588580 17 C 6.537960 1.349797 4.102986 4.159102 3.927672 18 C 7.284485 2.373510 3.640753 5.056743 4.924448 19 C 6.876297 3.613713 2.377266 4.868994 4.896545 20 C 5.647013 4.085002 1.371597 3.762153 3.920610 21 C 2.819122 5.913515 2.884321 2.402079 2.651725 22 C 1.787279 6.871467 4.196571 2.881004 2.961095 23 C 1.690947 8.729177 6.620989 4.451593 4.378705 24 C 2.566779 8.872377 6.089609 4.913838 4.862627 25 C 3.989790 10.142271 7.096992 6.368172 6.292511 26 C 4.669159 11.240524 8.446082 7.308398 7.207656 27 C 6.047717 12.449032 9.468353 8.650006 8.540185 28 C 6.763565 12.672782 9.338781 9.152031 9.052409 29 C 6.320299 11.714845 8.140956 8.426553 8.348581 30 C 5.016230 10.426511 6.934573 7.044610 6.981473 31 C 8.181937 14.000749 10.582947 10.572249 10.465403 32 H 8.234042 5.174036 5.294792 5.573355 6.133319 33 H 4.944477 5.647290 5.546587 2.712467 3.443526 34 H 4.889261 2.569877 4.530012 2.406949 2.087640 35 H 8.316667 2.596632 4.548672 6.102336 5.917729 36 H 3.768341 6.177314 2.220021 3.380108 3.602006 37 H 2.423059 9.527809 7.687905 5.226558 5.119110 38 H 4.367233 11.254185 8.816200 7.139791 7.032784 39 H 6.729560 13.314488 10.490265 9.429202 9.307813 40 H 7.160482 12.077014 8.285465 9.064563 8.995296 41 H 4.977277 9.732333 6.003315 6.621198 6.583880 42 H 4.806807 6.183448 2.382101 3.301012 4.071271 43 H 3.745692 6.600881 3.931141 2.496148 3.432643 6 7 8 9 10 6 N 0.000000 7 N 2.275791 0.000000 8 N 2.196810 1.361799 0.000000 9 N 7.967044 6.871956 5.991305 0.000000 10 N 15.508819 14.275959 13.463924 7.608780 0.000000 11 C 1.360806 1.324922 2.083525 7.945966 15.442990 12 C 1.322067 2.218594 1.350560 6.767515 14.269932 13 C 3.600720 2.436466 1.442790 4.618309 12.032319 14 C 4.293040 3.358095 2.473873 3.783081 11.383275 15 C 4.277976 3.158711 2.852073 4.756211 12.218014 16 C 4.098531 3.626707 3.388688 5.754058 13.181856 17 C 4.665304 4.146590 4.317076 6.864228 14.111829 18 C 5.361491 4.315966 4.794623 7.139428 14.155562 19 C 5.459847 3.896099 4.398489 6.366698 13.280441 20 C 4.957010 3.291644 3.463321 5.172264 12.314473 21 C 5.729849 4.563066 3.760469 2.382659 9.943076 22 C 6.696303 5.782124 4.809912 1.343761 8.906046 23 C 8.405828 7.891402 6.736097 2.312990 7.760801 24 C 8.816312 7.942245 6.936160 1.343514 6.857807 25 C 10.231986 9.240720 8.292125 2.435810 5.392539 26 C 11.215146 10.391244 9.357467 3.716510 4.833494 27 C 12.534619 11.612931 10.626270 4.858323 3.511811 28 C 12.958903 11.814620 10.949800 5.063621 2.593530 29 C 12.124192 10.821133 10.059864 4.217430 3.514441 30 C 10.757553 9.503529 8.713015 2.833712 4.834843 31 C 14.357725 13.160408 12.326814 6.456985 1.168793 32 H 2.150411 2.099222 3.125551 8.884125 16.348424 33 H 2.153575 3.243607 2.133427 6.574625 13.977573 34 H 3.948002 4.044219 3.538162 5.919916 13.360426 35 H 6.120957 5.170313 5.774970 8.116397 14.951748 36 H 6.244557 4.726451 4.192798 2.555146 9.744887 37 H 9.122518 8.784732 7.573120 3.348617 7.687210 38 H 11.046216 10.435465 9.311150 4.071091 5.635072 39 H 13.323886 12.508360 11.471238 5.821781 3.491891 40 H 12.634303 11.181034 10.528876 4.857614 3.495529 41 H 10.176783 8.775218 8.095009 2.470728 5.654987 42 H 4.224723 2.509659 2.055791 4.692606 11.865734 43 H 4.010561 3.253799 2.081083 4.499145 11.723093 11 12 13 14 15 11 C 0.000000 12 C 2.087114 0.000000 13 C 3.467048 2.523485 0.000000 14 C 4.263793 3.235852 1.550547 0.000000 15 C 3.968230 3.618357 2.530074 1.561206 0.000000 16 C 3.997299 3.690636 3.519448 2.559271 1.396113 17 C 4.341368 4.609273 4.641571 3.831552 2.400512 18 C 4.693645 5.371451 5.025881 4.365271 2.806715 19 C 4.629911 5.285152 4.366355 3.846501 2.412617 20 C 4.268982 4.486419 3.128886 2.579599 1.394466 21 C 5.616307 4.628274 2.491937 1.476655 2.479990 22 C 6.768647 5.488786 3.510888 2.568001 3.708187 23 C 8.746980 7.120020 5.521290 4.731760 5.962612 24 C 8.947421 7.558527 5.590788 4.791484 5.882673 25 C 10.302448 8.977377 6.906621 6.157625 7.164171 26 C 11.398737 9.928663 8.003091 7.286281 8.372378 27 C 12.664436 11.252768 9.243263 8.548924 9.576906 28 C 12.944789 11.713026 9.530223 8.844693 9.741567 29 C 11.995926 10.924528 8.634790 7.945727 8.729472 30 C 10.655664 9.557670 7.296313 6.572684 7.394049 31 C 14.312920 13.115849 10.899411 10.235795 11.095300 32 H 1.081349 3.130508 4.454118 5.212816 4.706930 33 H 3.148194 1.080224 2.850084 3.357811 4.042949 34 H 4.207453 3.473012 3.749516 2.775088 2.170922 35 H 5.408537 6.286421 6.088388 5.452422 3.892835 36 H 5.900783 5.253144 2.939398 2.194332 2.701791 37 H 9.571746 7.831772 6.421839 5.678876 6.929292 38 H 11.357594 9.744538 8.022772 7.320428 8.495057 39 H 13.524074 12.026924 10.110780 9.432624 10.506756 40 H 12.398500 11.479461 9.109230 8.447703 9.106104 41 H 9.964766 9.032738 6.689547 5.968833 6.657332 42 H 3.760209 3.344546 1.088409 2.183486 2.840596 43 H 4.132376 2.786987 1.092935 2.156330 3.467327 16 17 18 19 20 16 C 0.000000 17 C 1.388353 0.000000 18 C 2.434937 1.396579 0.000000 19 C 2.778472 2.378295 1.378583 0.000000 20 C 2.397223 2.735239 2.388790 1.368583 0.000000 21 C 3.617860 4.777130 5.095901 4.356433 3.050691 22 C 4.639070 5.856902 6.296329 5.642016 4.384350 23 C 6.643449 7.910355 8.527951 8.005048 6.782677 24 C 6.752215 7.920972 8.319953 7.633811 6.438633 25 C 8.073461 9.172066 9.462446 8.707116 7.567663 26 C 9.200846 10.342780 10.725853 10.030235 8.876716 27 C 10.440289 11.531683 11.831866 11.086849 9.975593 28 C 10.689633 11.685481 11.823308 10.987657 9.948937 29 C 9.741352 10.667856 10.693866 9.797362 8.803845 30 C 8.404338 9.375818 9.463142 8.591989 7.544020 31 C 12.053367 13.010319 13.092256 12.232218 11.235891 32 H 4.634019 4.677680 4.850172 4.881711 4.795528 33 H 4.056534 5.134724 6.054147 6.009908 5.109564 34 H 1.083190 2.136053 3.403744 3.860394 3.394079 35 H 3.403578 2.144466 1.088886 2.175401 3.392691 36 H 3.991421 4.934314 4.950615 3.987165 2.738757 37 H 7.513892 8.793349 9.488082 9.027215 7.814616 38 H 9.227653 10.432090 10.946560 10.338615 9.151370 39 H 11.322848 12.441670 12.801480 12.093868 10.969491 40 H 10.160160 10.992334 10.884504 9.927849 9.019865 41 H 7.728954 8.625855 8.602145 7.669460 6.665790 42 H 4.038244 4.978878 5.063741 4.153479 2.932384 43 H 4.373897 5.592082 6.075583 5.436571 4.163721 21 22 23 24 25 21 C 0.000000 22 C 1.380577 0.000000 23 C 3.796995 2.433205 0.000000 24 C 3.531877 2.226752 1.401844 0.000000 25 C 4.807410 3.603290 2.543521 1.465429 0.000000 26 C 6.023210 4.727266 3.003311 2.502447 1.402783 27 C 7.224180 5.985537 4.387277 3.771351 2.422995 28 C 7.427355 6.336560 5.207511 4.264296 2.799010 29 C 6.484646 5.553406 4.962572 3.754875 2.422926 30 C 5.118564 4.170418 3.791662 2.478458 1.403348 31 C 8.803713 7.746078 6.606298 5.689020 4.223747 32 H 6.531376 7.739790 9.782353 9.933100 11.267428 33 H 4.655898 5.267978 6.580993 7.197372 8.636981 34 H 3.915579 4.709692 6.422746 6.752572 8.133747 35 H 6.147349 7.325370 9.531764 9.295818 10.393952 36 H 1.084962 2.085119 4.464073 3.872191 4.929146 37 H 4.844214 3.496961 1.081575 2.235702 2.927750 38 H 6.197159 4.835417 2.689527 2.737022 2.165813 39 H 8.157605 6.873625 5.039939 4.647863 3.407047 40 H 6.971245 6.198700 5.911005 4.624957 3.407572 41 H 4.492333 3.783638 4.070278 2.669755 2.148898 42 H 2.685059 3.811807 5.958625 5.785428 6.973335 43 H 2.786067 3.417176 5.054860 5.272187 6.586230 26 27 28 29 30 26 C 0.000000 27 C 1.384604 0.000000 28 C 2.411938 1.403418 0.000000 29 C 2.791488 2.430222 1.403983 0.000000 30 C 2.417983 2.791497 2.411880 1.383929 0.000000 31 C 3.713633 2.449049 1.424737 2.451057 3.714444 32 H 12.397716 13.646065 13.875040 12.880077 11.554333 33 H 9.473030 10.825543 11.402980 10.725339 9.359644 34 H 9.147936 10.439532 10.825954 9.989733 8.634490 35 H 11.662381 12.734543 12.677213 11.524242 10.334966 36 H 6.256156 7.331680 7.328533 6.236656 4.935965 37 H 2.861565 4.192143 5.248084 5.290874 4.308128 38 H 1.085161 2.130736 3.389052 3.876574 3.407963 39 H 2.147535 1.084399 2.158571 3.411858 3.875875 40 H 3.876104 3.411692 2.158804 1.084639 2.147564 41 H 3.396684 3.875845 3.399027 2.146289 1.084434 42 H 8.152214 9.305765 9.444686 8.451784 7.167980 43 H 7.561983 8.819718 9.216131 8.439179 7.117498 31 32 33 34 35 31 C 0.000000 32 H 15.228780 0.000000 33 H 12.816371 4.163643 0.000000 34 H 12.215136 4.928762 3.587849 0.000000 35 H 13.912797 5.381022 6.997608 4.274958 0.000000 36 H 8.643166 6.715043 5.452044 4.528164 5.948619 37 H 6.573451 10.624847 7.185091 7.187735 10.484014 38 H 4.577733 12.388949 9.183576 9.049471 11.908038 39 H 2.670916 14.526207 11.533053 11.254980 13.710043 40 H 2.673274 13.230399 11.367188 10.507511 11.660035 41 H 4.594329 10.815208 8.946631 8.072303 9.452462 42 H 10.764685 4.604270 3.835668 4.497937 6.088107 43 H 10.588142 5.162833 2.769575 4.404110 7.145587 36 37 38 39 40 36 H 0.000000 37 H 5.542782 0.000000 38 H 6.603336 2.179484 0.000000 39 H 8.331762 4.632025 2.455069 0.000000 40 H 6.565633 6.318554 4.961159 4.305790 0.000000 41 H 4.129479 4.797666 4.300794 4.960239 2.480673 42 H 2.720754 6.919358 8.301916 10.224681 8.814800 43 H 3.395486 5.863302 7.490190 9.623273 8.999809 41 42 43 41 H 0.000000 42 H 6.461316 0.000000 43 H 6.643512 1.782070 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): 0.3451325 0.0570200 0.0542904 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 2809.4976255921 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ 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-31113.chk" B after Tr= 0.000076 -0.000040 0.000017 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= 37086768. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1298. Iteration 1 A*A^-1 deviation from orthogonality is 1.67D-15 for 2334 1469. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 1775. Iteration 1 A^-1*A deviation from orthogonality is 3.21D-15 for 3296 1775. Error on total polarization charges = 0.00899 SCF Done: E(RM06L) = -1754.61474981 A.U. after 6 cycles NFock= 6 Conv=0.97D-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 -0.000000244 -0.000000459 0.000002220 2 9 0.000002248 -0.000000660 -0.000000108 3 9 0.000002703 0.000000131 0.000001130 4 8 -0.000000442 -0.000001403 -0.000000693 5 1 0.000000832 -0.000000000 0.000000122 6 7 -0.000001997 -0.000001548 0.000001075 7 7 0.000001011 -0.000002297 0.000000053 8 7 -0.000001241 -0.000001662 0.000002135 9 7 0.000000140 -0.000000178 -0.000000868 10 7 -0.000003068 0.000002965 -0.000000801 11 6 0.000004934 -0.000001203 0.000000175 12 6 0.000004053 -0.000002406 0.000001200 13 6 0.000001169 -0.000001943 0.000000893 14 6 0.000000352 0.000001530 0.000000212 15 6 0.000002593 -0.000002595 0.000001420 16 6 0.000001523 0.000000244 -0.000001007 17 6 0.000001345 -0.000001853 -0.000001793 18 6 0.000001985 -0.000000359 -0.000000945 19 6 0.000003181 -0.000000700 0.000000246 20 6 -0.000000862 -0.000001105 -0.000003301 21 6 -0.000000432 -0.000000074 -0.000000577 22 6 -0.000000518 0.000001621 0.000000011 23 6 -0.000001948 0.000000502 -0.000000006 24 6 -0.000001158 0.000000889 0.000000934 25 6 -0.000001622 0.000001185 0.000000131 26 6 -0.000001843 0.000001054 -0.000000707 27 6 -0.000002617 0.000002030 0.000000631 28 6 -0.000002395 0.000001799 -0.000000528 29 6 -0.000001628 0.000002459 -0.000001167 30 6 -0.000001237 0.000001382 -0.000000838 31 6 -0.000001966 0.000002195 -0.000001322 32 1 0.000002149 -0.000002423 0.000001051 33 1 0.000000317 -0.000000988 0.000001804 34 1 0.000000935 -0.000000671 0.000000500 35 1 0.000002510 -0.000001334 -0.000001218 36 1 0.000000160 -0.000000198 -0.000000462 37 1 -0.000002081 0.000001140 0.000000309 38 1 -0.000002440 0.000001933 0.000000554 39 1 -0.000002946 0.000002385 -0.000000341 40 1 -0.000001343 0.000001583 -0.000001234 41 1 -0.000000814 0.000001036 -0.000000628 42 1 0.000000492 -0.000001448 0.000000138 43 1 0.000000210 -0.000000551 0.000001602 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004934 RMS 0.000001561 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000002169 RMS 0.000000483 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= -6.94D-10 DEPred=-7.76D-10 R= 8.95D-01 Trust test= 8.95D-01 RLast= 3.63D-04 DXMaxT set to 3.56D-01 ITU= 0 0 0 0 0 0 0 0 1 1 1 0 1 0 -1 1 0 Eigenvalues --- 0.00206 0.00552 0.00696 0.00996 0.01130 Eigenvalues --- 0.01234 0.01522 0.01577 0.01628 0.01797 Eigenvalues --- 0.01806 0.01829 0.02004 0.02041 0.02049 Eigenvalues --- 0.02077 0.02120 0.02127 0.02169 0.02172 Eigenvalues --- 0.02179 0.02189 0.02206 0.02211 0.02229 Eigenvalues --- 0.02243 0.02279 0.02294 0.02366 0.02446 Eigenvalues --- 0.02467 0.02474 0.03425 0.03741 0.05048 Eigenvalues --- 0.05328 0.05550 0.06354 0.07024 0.07526 Eigenvalues --- 0.08444 0.08500 0.09214 0.12696 0.13739 Eigenvalues --- 0.15358 0.15848 0.15916 0.15988 0.16001 Eigenvalues --- 0.16005 0.16008 0.16026 0.16041 0.16164 Eigenvalues --- 0.16481 0.17434 0.20397 0.22061 0.22865 Eigenvalues --- 0.22990 0.23099 0.23279 0.23640 0.23807 Eigenvalues --- 0.24021 0.24265 0.24616 0.24938 0.24959 Eigenvalues --- 0.25007 0.25111 0.25597 0.25936 0.26082 Eigenvalues --- 0.26457 0.29847 0.32279 0.33304 0.34134 Eigenvalues --- 0.34313 0.34758 0.34859 0.35032 0.35070 Eigenvalues --- 0.35142 0.35185 0.35289 0.35465 0.35622 Eigenvalues --- 0.35803 0.36174 0.37323 0.37804 0.39625 Eigenvalues --- 0.40251 0.41173 0.41479 0.41953 0.42285 Eigenvalues --- 0.43454 0.43936 0.44431 0.44781 0.45310 Eigenvalues --- 0.45674 0.46387 0.46651 0.46732 0.48789 Eigenvalues --- 0.48958 0.50770 0.51055 0.51243 0.52468 Eigenvalues --- 0.53225 0.54697 0.54850 0.55138 0.56063 Eigenvalues --- 0.58916 0.65700 1.22462 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 17 16 15 14 13 12 11 10 9 8 RFO step: Lambda=-2.49273054D-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= 2.05918416D-03 Quartic linear search produced a step of -0.09818. Iteration 1 RMS(Cart)= 0.00003689 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 3.37747 0.00000 -0.00000 0.00001 0.00001 3.37747 R2 3.19543 -0.00000 -0.00000 0.00000 0.00000 3.19543 R3 2.55075 -0.00000 0.00000 -0.00000 -0.00000 2.55074 R4 2.59194 0.00000 -0.00000 0.00002 0.00001 2.59196 R5 1.82729 -0.00000 0.00000 -0.00000 -0.00000 1.82728 R6 2.67763 0.00000 -0.00000 0.00000 0.00000 2.67764 R7 2.57155 0.00000 0.00000 -0.00000 -0.00000 2.57155 R8 2.49835 0.00000 0.00000 -0.00000 -0.00000 2.49834 R9 2.57343 0.00000 0.00000 -0.00000 -0.00000 2.57343 R10 2.50374 -0.00000 -0.00000 0.00000 0.00000 2.50374 R11 2.55219 0.00000 -0.00000 0.00000 0.00000 2.55219 R12 2.72648 -0.00000 0.00000 -0.00000 -0.00000 2.72648 R13 2.53934 -0.00000 0.00000 -0.00000 0.00000 2.53934 R14 2.53887 0.00000 0.00000 -0.00000 -0.00000 2.53887 R15 2.20870 0.00000 -0.00000 0.00000 0.00000 2.20870 R16 2.04345 -0.00000 0.00000 -0.00000 -0.00000 2.04345 R17 2.04133 -0.00000 0.00000 -0.00000 -0.00000 2.04133 R18 2.93011 -0.00000 -0.00000 0.00001 0.00000 2.93011 R19 2.05680 -0.00000 0.00000 -0.00000 -0.00000 2.05679 R20 2.06535 -0.00000 0.00000 -0.00000 -0.00000 2.06535 R21 2.95025 -0.00000 -0.00000 -0.00000 -0.00000 2.95025 R22 2.79047 0.00000 -0.00000 0.00000 0.00000 2.79048 R23 2.63827 -0.00000 0.00000 -0.00000 -0.00000 2.63827 R24 2.63516 0.00000 0.00000 -0.00000 -0.00000 2.63516 R25 2.62361 -0.00000 -0.00000 0.00000 0.00000 2.62361 R26 2.04693 -0.00000 0.00000 -0.00000 -0.00000 2.04693 R27 2.63915 0.00000 -0.00000 0.00000 0.00000 2.63915 R28 2.60514 0.00000 -0.00000 0.00000 0.00000 2.60515 R29 2.05770 -0.00000 0.00000 -0.00000 -0.00000 2.05769 R30 2.58625 -0.00000 0.00000 -0.00001 -0.00000 2.58624 R31 2.60891 0.00000 0.00000 -0.00000 -0.00000 2.60891 R32 2.05028 -0.00000 0.00000 -0.00000 -0.00000 2.05028 R33 2.64910 -0.00000 0.00000 -0.00000 -0.00000 2.64910 R34 2.04388 -0.00000 0.00000 -0.00000 -0.00000 2.04388 R35 2.76926 0.00000 -0.00000 0.00000 0.00000 2.76926 R36 2.65088 0.00000 0.00000 -0.00000 -0.00000 2.65088 R37 2.65194 -0.00000 -0.00000 0.00000 0.00000 2.65194 R38 2.61652 0.00000 0.00000 -0.00000 -0.00000 2.61652 R39 2.05066 -0.00000 0.00000 -0.00000 -0.00000 2.05065 R40 2.65208 -0.00000 -0.00000 0.00000 0.00000 2.65208 R41 2.04922 -0.00000 0.00000 -0.00000 -0.00000 2.04922 R42 2.65314 0.00000 -0.00000 0.00000 0.00000 2.65314 R43 2.69236 -0.00000 0.00000 -0.00000 -0.00000 2.69236 R44 2.61525 -0.00000 0.00000 -0.00000 -0.00000 2.61525 R45 2.04967 -0.00000 0.00000 -0.00000 -0.00000 2.04967 R46 2.04928 -0.00000 0.00000 -0.00000 -0.00000 2.04928 A1 1.54876 0.00000 0.00000 0.00000 0.00000 1.54876 A2 1.89440 -0.00000 -0.00000 0.00001 0.00000 1.89440 A3 1.78259 0.00000 0.00000 0.00000 0.00000 1.78259 A4 1.77483 0.00000 -0.00000 0.00000 0.00000 1.77483 A5 1.91569 -0.00000 0.00000 -0.00000 -0.00000 1.91569 A6 2.10484 0.00000 0.00000 -0.00000 -0.00000 2.10484 A7 2.25470 0.00000 -0.00000 0.00001 0.00001 2.25471 A8 1.95331 0.00000 -0.00000 0.00000 0.00000 1.95331 A9 2.02189 -0.00000 -0.00000 -0.00000 -0.00000 2.02189 A10 2.14687 0.00000 -0.00000 0.00000 0.00000 2.14687 A11 2.11438 0.00000 0.00000 -0.00000 -0.00000 2.11438 A12 1.92963 0.00000 -0.00000 0.00000 0.00000 1.92963 A13 2.21841 0.00000 0.00000 0.00000 0.00000 2.21841 A14 2.13514 -0.00000 0.00000 -0.00000 -0.00000 2.13513 A15 1.94470 -0.00000 -0.00000 -0.00000 -0.00000 1.94469 A16 1.88143 -0.00000 -0.00000 -0.00000 -0.00000 1.88143 A17 1.91181 0.00000 -0.00000 0.00001 0.00001 1.91182 A18 1.92756 0.00000 0.00000 -0.00000 -0.00000 1.92755 A19 1.88611 0.00000 0.00000 -0.00000 -0.00000 1.88610 A20 1.91224 -0.00000 -0.00000 0.00000 0.00000 1.91224 A21 1.81939 -0.00000 -0.00000 -0.00000 -0.00000 1.81939 A22 1.94194 -0.00000 -0.00000 -0.00000 -0.00000 1.94194 A23 1.95842 0.00000 0.00000 0.00000 0.00000 1.95842 A24 1.89881 -0.00000 -0.00000 -0.00000 -0.00000 1.89880 A25 1.93357 0.00000 -0.00000 0.00000 0.00000 1.93358 A26 1.90961 0.00000 0.00000 -0.00000 -0.00000 1.90961 A27 2.09010 0.00000 -0.00000 0.00000 0.00000 2.09010 A28 2.11988 0.00000 -0.00000 0.00000 0.00000 2.11988 A29 2.06679 -0.00000 0.00000 -0.00000 -0.00000 2.06679 A30 2.07883 0.00000 0.00000 0.00000 0.00000 2.07883 A31 2.12452 -0.00000 0.00000 -0.00001 -0.00001 2.12452 A32 2.07836 0.00000 -0.00000 0.00001 0.00001 2.07837 A33 2.06732 0.00000 -0.00000 0.00000 0.00000 2.06732 A34 2.08708 0.00000 0.00000 -0.00000 -0.00000 2.08708 A35 2.12808 -0.00000 -0.00000 -0.00000 -0.00000 2.12808 A36 2.05879 0.00000 -0.00000 0.00000 0.00000 2.05879 A37 2.07248 -0.00000 0.00000 -0.00000 -0.00000 2.07248 A38 2.15116 0.00000 -0.00000 0.00000 0.00000 2.15116 A39 2.10856 -0.00000 0.00000 -0.00000 -0.00000 2.10856 A40 2.05763 -0.00000 0.00000 -0.00000 -0.00000 2.05762 A41 2.10054 0.00000 0.00000 -0.00000 -0.00000 2.10054 A42 2.12330 0.00000 -0.00000 0.00001 0.00001 2.12330 A43 2.23337 0.00000 0.00000 -0.00000 0.00000 2.23337 A44 2.04300 -0.00000 0.00000 -0.00000 -0.00000 2.04300 A45 2.00659 -0.00000 -0.00000 0.00000 0.00000 2.00659 A46 1.96694 -0.00000 0.00000 -0.00000 -0.00000 1.96694 A47 2.18576 0.00000 0.00000 0.00000 0.00000 2.18576 A48 2.12905 -0.00000 -0.00000 0.00000 0.00000 2.12905 A49 1.95202 0.00000 -0.00000 0.00000 0.00000 1.95202 A50 2.09857 -0.00000 0.00000 0.00000 0.00000 2.09857 A51 2.23254 0.00000 -0.00000 -0.00000 -0.00000 2.23254 A52 2.00356 -0.00000 -0.00000 0.00000 0.00000 2.00356 A53 2.09787 0.00000 -0.00000 0.00000 0.00000 2.09787 A54 2.18174 -0.00000 0.00000 -0.00000 -0.00000 2.18173 A55 2.12023 0.00000 -0.00000 0.00000 0.00000 2.12023 A56 2.08582 -0.00000 0.00000 -0.00000 -0.00000 2.08582 A57 2.07714 0.00000 0.00000 -0.00000 0.00000 2.07714 A58 2.10743 -0.00000 -0.00000 0.00000 0.00000 2.10743 A59 2.10319 0.00000 -0.00000 0.00000 0.00000 2.10319 A60 2.07256 -0.00000 0.00000 -0.00000 -0.00000 2.07256 A61 2.09070 -0.00000 -0.00000 -0.00000 -0.00000 2.09070 A62 2.10110 0.00000 0.00000 0.00000 0.00000 2.10110 A63 2.09139 0.00000 0.00000 -0.00000 -0.00000 2.09139 A64 2.09289 0.00000 0.00000 0.00000 0.00000 2.09289 A65 2.09407 -0.00000 0.00000 -0.00000 -0.00000 2.09407 A66 2.09622 0.00000 -0.00000 0.00000 0.00000 2.09623 A67 2.09075 -0.00000 0.00000 -0.00000 -0.00000 2.09075 A68 2.09061 0.00000 0.00000 -0.00000 -0.00000 2.09061 A69 2.10182 0.00000 -0.00000 0.00000 0.00000 2.10182 A70 2.10746 0.00000 -0.00000 0.00000 0.00000 2.10746 A71 2.07573 -0.00000 0.00000 -0.00000 -0.00000 2.07573 A72 2.09999 -0.00000 -0.00000 0.00000 0.00000 2.09999 A73 3.14126 0.00000 0.00000 -0.00000 -0.00000 3.14126 A74 3.14174 -0.00000 -0.00000 0.00000 0.00000 3.14174 D1 -0.01448 0.00000 0.00000 0.00001 0.00002 -0.01446 D2 3.07016 0.00000 0.00000 0.00001 0.00001 3.07017 D3 0.00523 -0.00000 -0.00000 -0.00002 -0.00002 0.00521 D4 3.13722 -0.00000 -0.00000 -0.00001 -0.00001 3.13721 D5 -2.98113 0.00000 0.00000 -0.00001 -0.00001 -2.98114 D6 -0.93745 -0.00000 0.00000 -0.00002 -0.00002 -0.93746 D7 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0.00000 0.00000 3.13929 D98 -0.00095 0.00000 -0.00000 0.00000 0.00000 -0.00095 D99 0.00027 -0.00000 -0.00000 0.00000 0.00000 0.00027 D100 -3.14128 -0.00000 -0.00000 0.00000 0.00000 -3.14128 D101 3.14051 -0.00000 -0.00000 -0.00000 -0.00000 3.14051 D102 -0.00105 -0.00000 -0.00000 0.00000 0.00000 -0.00105 D103 0.00074 0.00000 0.00000 0.00000 0.00000 0.00075 D104 -3.14112 0.00000 0.00000 0.00000 0.00000 -3.14112 D105 -3.14089 0.00000 0.00000 -0.00000 -0.00000 -3.14089 D106 0.00043 -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 0.000171 0.000006 NO RMS Displacement 0.000037 0.000004 NO Predicted change in Energy=-2.918806D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.180368 5.356040 7.776287 2 9 0 0.038862 7.366170 1.074243 3 9 0 2.832575 10.168414 4.824937 4 8 0 2.571681 5.935419 5.053352 5 1 0 1.621708 5.755006 5.050573 6 7 0 4.941648 6.171181 1.646359 7 7 0 4.795591 8.216459 2.633640 8 7 0 4.642109 7.222556 3.551843 9 7 0 1.775814 7.736493 8.787855 10 7 0 0.075853 9.100514 16.077789 11 6 0 4.975302 7.525460 1.517557 12 6 0 4.720145 6.020556 2.941005 13 6 0 4.282911 7.530892 4.914761 14 6 0 2.764143 7.335306 5.158259 15 6 0 1.974452 8.100070 4.049708 16 6 0 1.292412 7.382880 3.065031 17 6 0 0.697584 8.072547 2.017146 18 6 0 0.723059 9.466857 1.941732 19 6 0 1.426396 10.153687 2.908209 20 6 0 2.049088 9.487258 3.928572 21 6 0 2.374980 7.854361 6.484776 22 6 0 2.090527 7.134911 7.628222 23 6 0 1.808652 5.511392 9.418540 24 6 0 1.628267 6.851598 9.787964 25 6 0 1.295857 7.313943 11.138232 26 6 0 1.196953 6.420209 12.214921 27 6 0 0.883155 6.873848 13.484910 28 6 0 0.661649 8.242664 13.701378 29 6 0 0.759352 9.145645 12.630748 30 6 0 1.073666 8.680794 11.365688 31 6 0 0.339761 8.714105 15.006753 32 1 0 5.146529 8.023260 0.572999 33 1 0 4.613260 5.090536 3.480003 34 1 0 1.260750 6.300157 3.067961 35 1 0 0.159030 9.958883 1.150877 36 1 0 2.321324 8.932207 6.596629 37 1 0 1.727374 4.632830 10.044100 38 1 0 1.370390 5.359157 12.067750 39 1 0 0.809439 6.177916 14.313261 40 1 0 0.588023 10.203130 12.800496 41 1 0 1.151779 9.370713 10.532677 42 1 0 4.569213 8.562862 5.108932 43 1 0 4.823366 6.867110 5.594324 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.317380 0.000000 3 F 5.682850 5.452074 0.000000 4 O 2.811260 4.929049 4.247173 0.000000 5 H 2.810834 4.573013 4.582061 0.966957 0.000000 6 N 6.772380 5.078644 5.525343 4.156913 4.773246 7 N 6.439581 5.077517 3.530629 4.000490 4.687627 8 N 5.233543 5.229627 3.684190 2.863201 3.677325 9 N 2.617918 7.915425 4.768197 4.221823 4.232885 10 N 9.346926 15.103500 11.634716 11.738195 11.626762 11 C 7.189557 4.958865 4.745024 4.561520 5.182982 12 C 5.501999 5.216309 4.931211 3.014158 3.757806 13 C 4.164012 5.726138 3.011323 2.343725 3.202221 14 C 3.333520 4.909918 2.853469 1.416944 1.952973 15 C 4.632439 3.624708 2.369684 2.459612 2.574001 16 C 5.205044 2.352637 3.637111 2.772200 2.588588 17 C 6.538024 1.349796 4.102991 4.159099 3.927681 18 C 7.284545 2.373510 3.640757 5.056741 4.924459 19 C 6.876341 3.613714 2.377268 4.868993 4.896556 20 C 5.647044 4.084999 1.371604 3.762152 3.920617 21 C 2.819128 5.913513 2.884320 2.402083 2.651725 22 C 1.787282 6.871496 4.196568 2.881015 2.961116 23 C 1.690947 8.729241 6.620986 4.451616 4.378748 24 C 2.566779 8.872424 6.089603 4.913854 4.862656 25 C 3.989790 10.142319 7.096986 6.368189 6.292540 26 C 4.669158 11.240584 8.446074 7.308418 7.207690 27 C 6.047717 12.449091 9.468344 8.650026 8.540217 28 C 6.763565 12.672831 9.338770 9.152047 9.052435 29 C 6.320300 11.714881 8.140945 8.426567 8.348601 30 C 5.016232 10.426547 6.934565 7.044624 6.981494 31 C 8.181936 14.000796 10.582935 10.572264 10.465428 32 H 8.234047 5.174097 5.294814 5.573372 6.133352 33 H 4.944442 5.647239 5.546578 2.712434 3.443486 34 H 4.889313 2.569884 4.530012 2.406938 2.087637 35 H 8.316732 2.596628 4.548677 6.102332 5.917739 36 H 3.768346 6.177285 2.220017 3.380106 3.601993 37 H 2.423059 9.527883 7.687901 5.226583 5.119156 38 H 4.367234 11.254255 8.816194 7.139816 7.032825 39 H 6.729559 13.314553 10.490255 9.429222 9.307848 40 H 7.160483 12.077041 8.285455 9.064574 8.995311 41 H 4.977277 9.732356 6.003308 6.621207 6.583892 42 H 4.806773 6.183435 2.382092 3.301011 4.071271 43 H 3.745629 6.600884 3.931134 2.496154 3.432646 6 7 8 9 10 6 N 0.000000 7 N 2.275789 0.000000 8 N 2.196811 1.361799 0.000000 9 N 7.967036 6.871956 5.991294 0.000000 10 N 15.508808 14.275946 13.463906 7.608782 0.000000 11 C 1.360806 1.324922 2.083528 7.945973 15.442985 12 C 1.322066 2.218593 1.350561 6.767509 14.269922 13 C 3.600722 2.436463 1.442789 4.618297 12.032301 14 C 4.293035 3.358111 2.473871 3.783083 11.383278 15 C 4.277960 3.158736 2.852068 4.756225 12.218032 16 C 4.098508 3.626736 3.388681 5.754080 13.181888 17 C 4.665271 4.146618 4.317066 6.864256 14.111873 18 C 5.361456 4.315987 4.794611 7.139457 14.155606 19 C 5.459818 3.896115 4.398477 6.366722 13.280474 20 C 4.956992 3.291665 3.463316 5.172280 12.314491 21 C 5.729848 4.563082 3.760472 2.382659 9.943078 22 C 6.696294 5.782125 4.809898 1.343761 8.906048 23 C 8.405818 7.891391 6.736074 2.312989 7.760798 24 C 8.816302 7.942237 6.936141 1.343513 6.857807 25 C 10.231977 9.240712 8.292108 2.435812 5.392538 26 C 11.215135 10.391229 9.357445 3.716513 4.833492 27 C 12.534608 11.612916 10.626248 4.858325 3.511809 28 C 12.958893 11.814608 10.949783 5.063623 2.593529 29 C 12.124184 10.821126 10.059850 4.217432 3.514442 30 C 10.757546 9.503525 8.713003 2.833715 4.834842 31 C 14.357714 13.160395 12.326795 6.456986 1.168793 32 H 2.150412 2.099221 3.125553 8.884133 16.348418 33 H 2.153575 3.243605 2.133425 6.574609 13.977561 34 H 3.947986 4.044248 3.538156 5.919927 13.360449 35 H 6.120917 5.170331 5.774956 8.116430 14.951803 36 H 6.244560 4.726475 4.192811 2.555149 9.744890 37 H 9.122507 8.784718 7.573095 3.348615 7.687205 38 H 11.046206 10.435449 9.311127 4.071094 5.635068 39 H 13.323873 12.508341 11.471214 5.821783 3.491888 40 H 12.634295 11.181030 10.528866 4.857616 3.495530 41 H 10.176776 8.775218 8.095001 2.470729 5.654988 42 H 4.224719 2.509644 2.055787 4.692593 11.865715 43 H 4.010577 3.253792 2.081087 4.499116 11.723055 11 12 13 14 15 11 C 0.000000 12 C 2.087114 0.000000 13 C 3.467049 2.523489 0.000000 14 C 4.263812 3.235849 1.550549 0.000000 15 C 3.968257 3.618346 2.530071 1.561205 0.000000 16 C 3.997335 3.690618 3.519445 2.559270 1.396112 17 C 4.341402 4.609249 4.641566 3.831551 2.400512 18 C 4.693668 5.371427 5.025873 4.365269 2.806716 19 C 4.629928 5.285133 4.366347 3.846500 2.412619 20 C 4.269002 4.486408 3.128882 2.579599 1.394466 21 C 5.616326 4.628277 2.491943 1.476656 2.479990 22 C 6.768655 5.488778 3.510872 2.568002 3.708203 23 C 8.746981 7.120007 5.521265 4.731767 5.962642 24 C 8.947422 7.558517 5.590767 4.791488 5.882695 25 C 10.302449 8.977368 6.906603 6.157630 7.164193 26 C 11.398733 9.928651 8.003068 7.286286 8.372403 27 C 12.664431 11.252756 9.243241 8.548929 9.576930 28 C 12.944786 11.713017 9.530205 8.844697 9.741587 29 C 11.995927 10.924522 8.634776 7.945729 8.729487 30 C 10.655667 9.557664 7.296300 6.572688 7.394066 31 C 14.312915 13.115839 10.899392 10.235798 11.095318 32 H 1.081348 3.130508 4.454117 5.212836 4.706961 33 H 3.148194 1.080223 2.850087 3.357792 4.042915 34 H 4.207495 3.472996 3.749511 2.775080 2.170917 35 H 5.408556 6.286394 6.088379 5.452420 3.892835 36 H 5.900806 5.253154 2.939419 2.194331 2.701773 37 H 9.571744 7.831757 6.421811 5.678883 6.929324 38 H 11.357590 9.744526 8.022747 7.320436 8.495086 39 H 13.524065 12.026911 10.110755 9.432629 10.506781 40 H 12.398502 11.479456 9.109219 8.447704 9.106115 41 H 9.964773 9.032734 6.689538 5.968834 6.657343 42 H 3.760198 3.344548 1.088408 2.183484 2.840584 43 H 4.132377 2.787007 1.092934 2.156330 3.467324 16 17 18 19 20 16 C 0.000000 17 C 1.388353 0.000000 18 C 2.434938 1.396580 0.000000 19 C 2.778473 2.378298 1.378584 0.000000 20 C 2.397221 2.735237 2.388786 1.368581 0.000000 21 C 3.617859 4.777131 5.095903 4.356436 3.050694 22 C 4.639094 5.856930 6.296357 5.642039 4.384366 23 C 6.643497 7.910412 8.528005 8.005088 6.782703 24 C 6.752250 7.921016 8.319995 7.633843 6.438653 25 C 8.073497 9.172111 9.462491 8.707150 7.567685 26 C 9.200888 10.342834 10.725905 10.030273 8.876739 27 C 10.440330 11.531736 11.831918 11.086886 9.975615 28 C 10.689666 11.685525 11.823353 10.987690 9.948956 29 C 9.741378 10.667891 10.693902 9.797390 8.803861 30 C 8.404364 9.375854 9.463179 8.592018 7.544038 31 C 12.053399 13.010362 13.092300 12.232250 11.235909 32 H 4.634062 4.677725 4.850205 4.881734 4.795551 33 H 4.056486 5.134673 6.054100 6.009871 5.109536 34 H 1.083190 2.136056 3.403747 3.860395 3.394074 35 H 3.403576 2.144464 1.088885 2.175403 3.392689 36 H 3.991398 4.934289 4.950592 3.987148 2.738744 37 H 7.513945 8.793413 9.488141 9.027258 7.814643 38 H 9.227702 10.432152 10.946619 10.338658 9.151397 39 H 11.322892 12.441728 12.801536 12.093907 10.969514 40 H 10.160180 10.992362 10.884534 9.927872 9.019878 41 H 7.728972 8.625880 8.602173 7.669483 6.665804 42 H 4.038232 4.978862 5.063720 4.153457 2.932369 43 H 4.373898 5.592080 6.075576 5.436562 4.163715 21 22 23 24 25 21 C 0.000000 22 C 1.380576 0.000000 23 C 3.796999 2.433209 0.000000 24 C 3.531878 2.226754 1.401843 0.000000 25 C 4.807413 3.603293 2.543520 1.465430 0.000000 26 C 6.023214 4.727270 3.003310 2.502449 1.402783 27 C 7.224183 5.985540 4.387276 3.771353 2.422994 28 C 7.427357 6.336563 5.207510 4.264297 2.799010 29 C 6.484647 5.553408 4.962571 3.754876 2.422926 30 C 5.118565 4.170421 3.791662 2.478458 1.403348 31 C 8.803714 7.746080 6.606295 5.689020 4.223745 32 H 6.531395 7.739799 9.782357 9.933103 11.267430 33 H 4.655887 5.267957 6.580970 7.197353 8.636966 34 H 3.915569 4.709705 6.422787 6.752598 8.133773 35 H 6.147351 7.325401 9.531825 9.295867 10.394005 36 H 1.084962 2.085120 4.464078 3.872193 4.929150 37 H 4.844218 3.496964 1.081574 2.235701 2.927747 38 H 6.197164 4.835422 2.689529 2.737025 2.165813 39 H 8.157608 6.873629 5.039938 4.647865 3.407047 40 H 6.971245 6.198701 5.911004 4.624957 3.407572 41 H 4.492333 3.783638 4.070276 2.669753 2.148897 42 H 2.685066 3.811791 5.958597 5.785406 6.973315 43 H 2.786066 3.417144 5.054810 5.272145 6.586191 26 27 28 29 30 26 C 0.000000 27 C 1.384604 0.000000 28 C 2.411938 1.403418 0.000000 29 C 2.791488 2.430223 1.403983 0.000000 30 C 2.417983 2.791497 2.411880 1.383928 0.000000 31 C 3.713632 2.449047 1.424736 2.451058 3.714443 32 H 12.397713 13.646060 13.875036 12.880077 11.554337 33 H 9.473013 10.825527 11.402966 10.725327 9.359631 34 H 9.147970 10.439565 10.825978 9.989749 8.634506 35 H 11.662443 12.734605 12.677267 11.524286 10.335010 36 H 6.256161 7.331684 7.328537 6.236658 4.935968 37 H 2.861562 4.192140 5.248081 5.290871 4.308125 38 H 1.085160 2.130734 3.389051 3.876574 3.407963 39 H 2.147534 1.084399 2.158571 3.411858 3.875875 40 H 3.876104 3.411692 2.158804 1.084639 2.147563 41 H 3.396683 3.875845 3.399027 2.146288 1.084433 42 H 8.152188 9.305740 9.444665 8.451768 7.167966 43 H 7.561938 8.819675 9.216093 8.439147 7.117468 31 32 33 34 35 31 C 0.000000 32 H 15.228774 0.000000 33 H 12.816357 4.163643 0.000000 34 H 12.215159 4.928813 3.587797 0.000000 35 H 13.912851 5.381053 6.997557 4.274959 0.000000 36 H 8.643168 6.715064 5.452042 4.528134 5.948595 37 H 6.573447 10.624848 7.185068 7.187783 10.484081 38 H 4.577730 12.388946 9.183560 9.049514 11.908106 39 H 2.670914 14.526199 11.533036 11.255016 13.710109 40 H 2.673275 13.230401 11.367178 10.507521 11.660073 41 H 4.594329 10.815215 8.946619 8.072309 9.452495 42 H 10.764664 4.604254 3.835674 4.497924 6.088086 43 H 10.588104 5.162831 2.769605 4.404109 7.145580 36 37 38 39 40 36 H 0.000000 37 H 5.542786 0.000000 38 H 6.603342 2.179484 0.000000 39 H 8.331766 4.632022 2.455066 0.000000 40 H 6.565634 6.318550 4.961158 4.305790 0.000000 41 H 4.129480 4.797661 4.300793 4.960238 2.480673 42 H 2.720783 6.919327 8.301888 10.224653 8.814789 43 H 3.395505 5.863249 7.490142 9.623226 8.999782 41 42 43 41 H 0.000000 42 H 6.461307 0.000000 43 H 6.643487 1.782070 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): 0.3451325 0.0570199 0.0542902 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 2809.4958456118 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ 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-31113.chk" B after Tr= 0.000002 0.000003 -0.000001 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37086768. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 3193. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2303 2124. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 3193. Iteration 1 A^-1*A deviation from orthogonality is 2.78D-15 for 2673 2464. Error on total polarization charges = 0.00899 SCF Done: E(RM06L) = -1754.61474981 A.U. after 5 cycles NFock= 5 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 -0.000002086 0.000000444 0.000000971 2 9 0.000002340 -0.000000924 -0.000000619 3 9 0.000000821 -0.000001625 -0.000001263 4 8 0.000001315 -0.000001628 0.000000434 5 1 -0.000000150 0.000000139 0.000000652 6 7 0.000005154 -0.000002152 0.000001573 7 7 0.000003703 -0.000001522 0.000000282 8 7 0.000001480 -0.000002313 -0.000000014 9 7 -0.000000192 0.000000650 -0.000001021 10 7 -0.000002961 0.000002822 -0.000001228 11 6 -0.000002096 -0.000000907 0.000000983 12 6 -0.000001391 -0.000001518 0.000001882 13 6 -0.000000824 -0.000002002 0.000001562 14 6 -0.000000338 0.000001725 -0.000000429 15 6 0.000002395 -0.000002454 0.000001001 16 6 0.000001964 0.000000393 -0.000000563 17 6 0.000001095 -0.000000511 -0.000000830 18 6 0.000002468 -0.000001301 -0.000000538 19 6 0.000001890 -0.000001059 -0.000001480 20 6 0.000002027 0.000000353 0.000000544 21 6 0.000000833 -0.000001082 -0.000001352 22 6 0.000000031 0.000000347 0.000001230 23 6 -0.000000130 0.000000707 -0.000000964 24 6 -0.000002200 0.000000962 0.000001789 25 6 -0.000001686 0.000001933 -0.000000680 26 6 -0.000001848 0.000001452 -0.000000691 27 6 -0.000002738 0.000002890 0.000000314 28 6 -0.000002153 0.000001495 -0.000001430 29 6 -0.000001666 0.000001954 -0.000000359 30 6 -0.000001079 0.000000218 -0.000001202 31 6 -0.000002244 0.000002661 -0.000000250 32 1 0.000002461 -0.000002377 0.000000621 33 1 0.000000237 -0.000001705 0.000001957 34 1 0.000000623 -0.000000930 -0.000000258 35 1 0.000002446 -0.000000874 -0.000001382 36 1 0.000000176 0.000000364 -0.000000056 37 1 -0.000001905 0.000000539 0.000000716 38 1 -0.000002330 0.000001281 0.000000279 39 1 -0.000002958 0.000002067 0.000000004 40 1 -0.000001425 0.000001962 -0.000001168 41 1 -0.000000805 0.000001477 -0.000000927 42 1 0.000000934 -0.000000883 0.000000445 43 1 0.000000813 -0.000001068 0.000001460 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005154 RMS 0.000001545 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000001962 RMS 0.000000409 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= 1.77D-11 DEPred=-2.92D-10 R=-6.08D-02 Trust test=-6.08D-02 RLast= 1.84D-04 DXMaxT set to 1.78D-01 ITU= -1 0 0 0 0 0 0 0 0 1 1 1 0 1 0 -1 1 0 Eigenvalues --- 0.00187 0.00501 0.00644 0.00973 0.01137 Eigenvalues --- 0.01264 0.01533 0.01577 0.01641 0.01797 Eigenvalues --- 0.01808 0.01829 0.01999 0.02041 0.02049 Eigenvalues --- 0.02083 0.02120 0.02127 0.02169 0.02172 Eigenvalues --- 0.02172 0.02192 0.02206 0.02212 0.02235 Eigenvalues --- 0.02244 0.02261 0.02326 0.02414 0.02446 Eigenvalues --- 0.02468 0.02470 0.03550 0.04532 0.05158 Eigenvalues --- 0.05525 0.06428 0.06656 0.07019 0.07540 Eigenvalues --- 0.08458 0.08503 0.09252 0.12689 0.13679 Eigenvalues --- 0.15257 0.15858 0.15885 0.15986 0.16001 Eigenvalues --- 0.16005 0.16008 0.16034 0.16037 0.16211 Eigenvalues --- 0.16575 0.17345 0.20349 0.22056 0.22381 Eigenvalues --- 0.22897 0.23030 0.23287 0.23649 0.23801 Eigenvalues --- 0.24016 0.24234 0.24717 0.24956 0.24978 Eigenvalues --- 0.25033 0.25156 0.25689 0.26075 0.26107 Eigenvalues --- 0.26590 0.30230 0.32265 0.33641 0.34140 Eigenvalues --- 0.34343 0.34686 0.34854 0.35025 0.35072 Eigenvalues --- 0.35143 0.35181 0.35281 0.35465 0.35622 Eigenvalues --- 0.35844 0.36190 0.37402 0.38167 0.39620 Eigenvalues --- 0.40221 0.41421 0.41680 0.41935 0.42304 Eigenvalues --- 0.43594 0.44078 0.44601 0.45219 0.45388 Eigenvalues --- 0.45791 0.46413 0.46654 0.46790 0.48830 Eigenvalues --- 0.49156 0.50695 0.51165 0.51352 0.52259 Eigenvalues --- 0.53222 0.54467 0.54916 0.55058 0.56111 Eigenvalues --- 0.59332 0.65711 1.22461 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 18 17 16 15 14 13 12 11 10 9 RFO step: Lambda=-1.69055424D-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= 1.87181480D-03 Quartic linear search produced a step of -0.57498. Iteration 1 RMS(Cart)= 0.00004101 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 3.37747 -0.00000 -0.00000 0.00000 -0.00000 3.37747 R2 3.19543 -0.00000 -0.00000 -0.00000 -0.00000 3.19543 R3 2.55074 -0.00000 0.00000 -0.00000 -0.00000 2.55074 R4 2.59196 -0.00000 -0.00001 0.00000 -0.00001 2.59195 R5 1.82728 0.00000 0.00000 -0.00000 0.00000 1.82729 R6 2.67764 0.00000 -0.00000 0.00000 0.00000 2.67764 R7 2.57155 0.00000 0.00000 0.00000 0.00000 2.57155 R8 2.49834 0.00000 0.00000 0.00000 0.00000 2.49835 R9 2.57343 0.00000 0.00000 0.00000 0.00000 2.57343 R10 2.50374 -0.00000 -0.00000 -0.00000 -0.00000 2.50374 R11 2.55219 -0.00000 -0.00000 -0.00000 -0.00000 2.55219 R12 2.72648 0.00000 0.00000 0.00000 0.00000 2.72648 R13 2.53934 -0.00000 -0.00000 0.00000 0.00000 2.53934 R14 2.53887 0.00000 0.00000 0.00000 0.00000 2.53887 R15 2.20870 -0.00000 -0.00000 0.00000 -0.00000 2.20870 R16 2.04345 0.00000 0.00000 -0.00000 0.00000 2.04345 R17 2.04133 0.00000 0.00000 -0.00000 0.00000 2.04133 R18 2.93011 -0.00000 -0.00000 -0.00000 -0.00000 2.93011 R19 2.05679 0.00000 0.00000 -0.00000 0.00000 2.05679 R20 2.06535 0.00000 0.00000 0.00000 0.00000 2.06535 R21 2.95025 -0.00000 0.00000 -0.00001 -0.00000 2.95024 R22 2.79048 -0.00000 -0.00000 0.00000 -0.00000 2.79047 R23 2.63827 0.00000 0.00000 -0.00000 0.00000 2.63827 R24 2.63516 0.00000 0.00000 0.00000 0.00000 2.63516 R25 2.62361 0.00000 -0.00000 0.00000 0.00000 2.62361 R26 2.04693 0.00000 0.00000 0.00000 0.00000 2.04693 R27 2.63915 -0.00000 -0.00000 0.00000 -0.00000 2.63915 R28 2.60515 -0.00000 -0.00000 0.00000 -0.00000 2.60515 R29 2.05769 0.00000 0.00000 -0.00000 0.00000 2.05770 R30 2.58624 0.00000 0.00000 -0.00000 0.00000 2.58624 R31 2.60891 0.00000 0.00000 0.00000 0.00000 2.60891 R32 2.05028 0.00000 0.00000 0.00000 0.00000 2.05028 R33 2.64910 0.00000 0.00000 0.00000 0.00000 2.64910 R34 2.04388 0.00000 0.00000 -0.00000 0.00000 2.04388 R35 2.76926 -0.00000 -0.00000 -0.00000 -0.00000 2.76926 R36 2.65088 -0.00000 0.00000 0.00000 0.00000 2.65088 R37 2.65194 -0.00000 -0.00000 -0.00000 -0.00000 2.65194 R38 2.61652 0.00000 0.00000 0.00000 0.00000 2.61652 R39 2.05065 0.00000 0.00000 -0.00000 0.00000 2.05066 R40 2.65208 -0.00000 -0.00000 -0.00000 -0.00000 2.65208 R41 2.04922 0.00000 0.00000 -0.00000 0.00000 2.04922 R42 2.65314 -0.00000 -0.00000 0.00000 -0.00000 2.65314 R43 2.69236 0.00000 0.00000 0.00000 0.00000 2.69236 R44 2.61525 0.00000 0.00000 0.00000 0.00000 2.61525 R45 2.04967 0.00000 0.00000 -0.00000 0.00000 2.04967 R46 2.04928 0.00000 0.00000 -0.00000 0.00000 2.04928 A1 1.54876 0.00000 -0.00000 0.00000 0.00000 1.54876 A2 1.89440 -0.00000 -0.00000 -0.00000 -0.00001 1.89440 A3 1.78259 0.00000 -0.00000 0.00000 -0.00000 1.78259 A4 1.77483 -0.00000 -0.00000 0.00000 -0.00000 1.77483 A5 1.91569 0.00000 0.00000 -0.00000 0.00000 1.91569 A6 2.10484 -0.00000 0.00000 0.00000 0.00000 2.10484 A7 2.25471 -0.00000 -0.00000 -0.00000 -0.00000 2.25471 A8 1.95331 -0.00000 -0.00000 0.00000 -0.00000 1.95331 A9 2.02189 -0.00000 0.00000 -0.00000 0.00000 2.02189 A10 2.14687 -0.00000 -0.00000 0.00000 -0.00000 2.14687 A11 2.11438 0.00000 0.00000 0.00000 0.00000 2.11438 A12 1.92963 -0.00000 -0.00000 0.00000 -0.00000 1.92963 A13 2.21841 0.00000 -0.00000 0.00000 0.00000 2.21842 A14 2.13513 -0.00000 0.00000 -0.00000 -0.00000 2.13513 A15 1.94469 -0.00000 0.00000 -0.00000 -0.00000 1.94469 A16 1.88143 0.00000 0.00000 -0.00000 -0.00000 1.88143 A17 1.91182 0.00000 -0.00001 0.00000 -0.00000 1.91182 A18 1.92755 0.00000 0.00000 0.00000 0.00000 1.92756 A19 1.88610 0.00000 0.00000 0.00000 0.00000 1.88611 A20 1.91224 -0.00000 -0.00000 -0.00000 -0.00000 1.91224 A21 1.81939 -0.00000 0.00000 -0.00000 -0.00000 1.81939 A22 1.94194 0.00000 0.00000 -0.00000 -0.00000 1.94194 A23 1.95842 -0.00000 -0.00000 -0.00000 -0.00000 1.95842 A24 1.89880 -0.00000 0.00000 0.00000 0.00000 1.89880 A25 1.93358 0.00000 -0.00000 0.00000 -0.00000 1.93358 A26 1.90961 0.00000 0.00000 0.00000 0.00000 1.90962 A27 2.09010 0.00000 -0.00000 0.00000 0.00000 2.09010 A28 2.11988 -0.00000 -0.00000 -0.00000 -0.00000 2.11988 A29 2.06679 -0.00000 0.00000 -0.00000 -0.00000 2.06678 A30 2.07883 0.00000 -0.00000 0.00000 0.00000 2.07883 A31 2.12452 0.00000 0.00000 0.00000 0.00000 2.12452 A32 2.07837 -0.00000 -0.00000 -0.00000 -0.00001 2.07836 A33 2.06732 -0.00000 -0.00000 -0.00000 -0.00000 2.06732 A34 2.08708 0.00000 0.00000 0.00000 0.00000 2.08708 A35 2.12808 -0.00000 0.00000 -0.00000 -0.00000 2.12808 A36 2.05879 -0.00000 -0.00000 0.00000 0.00000 2.05879 A37 2.07248 -0.00000 0.00000 -0.00000 0.00000 2.07248 A38 2.15116 0.00000 -0.00000 0.00000 -0.00000 2.15116 A39 2.10856 0.00000 0.00000 -0.00000 0.00000 2.10856 A40 2.05762 -0.00000 0.00000 -0.00000 -0.00000 2.05762 A41 2.10054 0.00000 0.00000 -0.00000 0.00000 2.10054 A42 2.12330 0.00000 -0.00000 0.00000 -0.00000 2.12330 A43 2.23337 -0.00000 -0.00000 0.00000 0.00000 2.23337 A44 2.04300 0.00000 0.00000 -0.00000 0.00000 2.04300 A45 2.00659 -0.00000 -0.00000 -0.00000 -0.00000 2.00659 A46 1.96694 0.00000 0.00000 -0.00000 0.00000 1.96694 A47 2.18576 -0.00000 -0.00000 0.00000 -0.00000 2.18576 A48 2.12905 0.00000 -0.00000 0.00000 0.00000 2.12905 A49 1.95202 0.00000 -0.00000 0.00000 0.00000 1.95202 A50 2.09857 -0.00000 -0.00000 0.00000 0.00000 2.09858 A51 2.23254 -0.00000 0.00000 -0.00000 -0.00000 2.23254 A52 2.00356 -0.00000 -0.00000 -0.00000 -0.00000 2.00356 A53 2.09787 0.00000 -0.00000 0.00000 0.00000 2.09787 A54 2.18173 0.00000 0.00000 -0.00000 0.00000 2.18173 A55 2.12023 -0.00000 -0.00000 -0.00000 -0.00000 2.12023 A56 2.08582 0.00000 0.00000 0.00000 0.00000 2.08582 A57 2.07714 0.00000 -0.00000 0.00000 0.00000 2.07714 A58 2.10743 -0.00000 -0.00000 -0.00000 -0.00000 2.10743 A59 2.10319 0.00000 -0.00000 0.00000 -0.00000 2.10319 A60 2.07256 0.00000 0.00000 0.00000 0.00000 2.07256 A61 2.09070 0.00000 0.00000 -0.00000 -0.00000 2.09070 A62 2.10110 -0.00000 -0.00000 -0.00000 -0.00000 2.10110 A63 2.09139 0.00000 0.00000 0.00000 0.00000 2.09139 A64 2.09289 0.00000 -0.00000 0.00000 0.00000 2.09289 A65 2.09407 -0.00000 0.00000 -0.00000 -0.00000 2.09407 A66 2.09623 0.00000 -0.00000 0.00000 -0.00000 2.09622 A67 2.09075 -0.00000 0.00000 -0.00000 -0.00000 2.09075 A68 2.09061 -0.00000 0.00000 0.00000 0.00000 2.09061 A69 2.10182 0.00000 -0.00000 0.00000 0.00000 2.10182 A70 2.10746 0.00000 -0.00000 -0.00000 -0.00000 2.10746 A71 2.07573 0.00000 0.00000 0.00000 0.00000 2.07573 A72 2.09999 -0.00000 -0.00000 -0.00000 -0.00000 2.09999 A73 3.14126 0.00000 0.00000 0.00000 0.00000 3.14126 A74 3.14174 -0.00000 -0.00000 -0.00000 -0.00000 3.14174 D1 -0.01446 -0.00000 -0.00001 0.00000 -0.00001 -0.01447 D2 3.07017 -0.00000 -0.00001 0.00000 -0.00000 3.07016 D3 0.00521 0.00000 0.00001 -0.00000 0.00001 0.00523 D4 3.13721 0.00000 0.00001 -0.00001 -0.00000 3.13720 D5 -2.98114 -0.00000 0.00001 0.00002 0.00003 -2.98111 D6 -0.93746 -0.00000 0.00001 0.00002 0.00003 -0.93744 D7 1.20868 -0.00000 0.00001 0.00002 0.00003 1.20871 D8 0.00341 0.00000 0.00003 0.00000 0.00003 0.00344 D9 3.13479 0.00000 0.00000 -0.00000 0.00000 3.13479 D10 -0.01203 -0.00000 -0.00003 0.00000 -0.00002 -0.01205 D11 3.13342 -0.00000 -0.00000 -0.00000 -0.00001 3.13341 D12 -0.01347 0.00000 0.00000 0.00001 0.00001 -0.01347 D13 -3.03186 0.00000 0.00001 0.00001 0.00002 -3.03183 D14 0.00624 -0.00000 -0.00002 -0.00000 -0.00002 0.00622 D15 -3.12535 0.00000 0.00001 -0.00000 0.00001 -3.12534 D16 0.01697 0.00000 0.00002 -0.00001 0.00001 0.01698 D17 -3.12826 -0.00000 -0.00000 0.00000 -0.00000 -3.12826 D18 3.02166 0.00000 0.00000 -0.00001 -0.00000 3.02165 D19 -0.12357 -0.00000 -0.00002 -0.00000 -0.00002 -0.12359 D20 1.72418 -0.00000 -0.00002 -0.00001 -0.00003 1.72415 D21 -0.39343 0.00000 -0.00003 -0.00001 -0.00004 -0.39347 D22 -2.47299 0.00000 -0.00002 -0.00001 -0.00003 -2.47302 D23 -1.26763 -0.00000 -0.00001 -0.00001 -0.00002 -1.26764 D24 2.89794 0.00000 -0.00001 -0.00001 -0.00002 2.89792 D25 0.81839 0.00000 -0.00001 -0.00001 -0.00002 0.81837 D26 0.01988 0.00000 0.00001 -0.00000 0.00000 0.01989 D27 -3.06685 0.00000 0.00000 -0.00000 -0.00000 -3.06685 D28 -0.01621 0.00000 0.00000 0.00000 0.00000 -0.01621 D29 3.13160 0.00000 0.00000 0.00000 0.00001 3.13160 D30 1.18788 0.00000 0.00000 0.00001 0.00001 1.18789 D31 -0.88544 0.00000 0.00000 0.00001 0.00001 -0.88543 D32 -2.98528 0.00000 0.00000 0.00001 0.00001 -2.98527 D33 -3.00478 -0.00000 0.00001 0.00001 0.00001 -3.00477 D34 1.20508 -0.00000 0.00001 0.00001 0.00001 1.20510 D35 -0.89475 -0.00000 0.00001 0.00000 0.00001 -0.89474 D36 -0.91333 0.00000 0.00001 0.00001 0.00001 -0.91332 D37 -2.98665 0.00000 0.00001 0.00001 0.00001 -2.98664 D38 1.19670 -0.00000 0.00001 0.00000 0.00001 1.19671 D39 -0.08572 0.00000 -0.00000 -0.00001 -0.00001 -0.08573 D40 -3.10386 0.00000 -0.00000 -0.00001 -0.00001 -3.10387 D41 1.90898 -0.00000 -0.00000 -0.00001 -0.00001 1.90897 D42 -1.10916 -0.00000 -0.00000 -0.00001 -0.00001 -1.10917 D43 -2.25963 -0.00000 -0.00000 -0.00001 -0.00001 -2.25963 D44 1.00543 -0.00000 -0.00000 -0.00001 -0.00001 1.00542 D45 0.20901 -0.00000 -0.00003 -0.00001 -0.00004 0.20896 D46 -2.95687 -0.00000 -0.00002 -0.00001 -0.00004 -2.95690 D47 -1.81653 -0.00000 -0.00003 -0.00001 -0.00004 -1.81658 D48 1.30078 -0.00000 -0.00002 -0.00001 -0.00003 1.30074 D49 2.37327 0.00000 -0.00003 -0.00001 -0.00004 2.37323 D50 -0.79260 0.00000 -0.00002 -0.00001 -0.00004 -0.79264 D51 -3.03945 -0.00000 -0.00000 -0.00000 -0.00001 -3.03945 D52 0.04332 0.00000 -0.00000 0.00000 -0.00000 0.04331 D53 -0.01758 -0.00000 -0.00000 -0.00001 -0.00001 -0.01758 D54 3.06519 -0.00000 -0.00000 0.00000 -0.00000 3.06519 D55 -0.00993 0.00000 0.00001 0.00001 0.00001 -0.00992 D56 3.06885 0.00000 0.00000 0.00001 0.00001 3.06886 D57 -3.02967 0.00000 0.00001 0.00001 0.00002 -3.02965 D58 0.04911 0.00000 0.00000 0.00001 0.00001 0.04912 D59 -3.13885 -0.00000 -0.00001 0.00000 -0.00000 -3.13886 D60 -0.03775 0.00000 -0.00000 -0.00000 -0.00000 -0.03775 D61 0.05999 -0.00000 -0.00000 -0.00000 -0.00001 0.05998 D62 -3.12209 -0.00000 0.00000 -0.00001 -0.00000 -3.12209 D63 -3.12093 0.00000 0.00000 0.00000 0.00001 -3.12092 D64 0.06118 0.00000 0.00001 0.00000 0.00001 0.06119 D65 0.06160 0.00000 0.00000 0.00001 0.00001 0.06160 D66 -3.03948 -0.00000 0.00000 0.00001 0.00001 -3.03947 D67 -0.02985 -0.00000 0.00000 -0.00000 -0.00000 -0.02985 D68 3.06926 -0.00000 0.00000 -0.00001 -0.00000 3.06926 D69 3.05216 -0.00000 -0.00001 -0.00001 -0.00001 3.05215 D70 -0.02510 0.00000 -0.00000 -0.00000 -0.00001 -0.02511 D71 0.03497 -0.00000 0.00000 -0.00001 -0.00000 0.03496 D72 3.11459 -0.00000 0.00001 -0.00000 0.00000 3.11459 D73 -3.08277 -0.00000 -0.00000 -0.00001 -0.00001 -3.08278 D74 -0.00315 -0.00000 0.00000 -0.00000 -0.00000 -0.00315 D75 0.00496 -0.00000 -0.00001 -0.00000 -0.00001 0.00495 D76 3.13999 -0.00000 -0.00001 -0.00000 -0.00001 3.13997 D77 -3.12612 -0.00000 -0.00000 0.00001 0.00001 -3.12612 D78 0.00891 0.00000 -0.00000 0.00001 0.00000 0.00891 D79 -3.08891 0.00000 0.00000 0.00007 0.00008 -3.08884 D80 0.04992 0.00000 0.00000 0.00007 0.00008 0.05000 D81 0.05957 0.00000 0.00000 0.00008 0.00008 0.05965 D82 -3.08478 0.00000 0.00000 0.00008 0.00008 -3.08470 D83 3.14051 -0.00000 0.00000 -0.00000 0.00000 3.14051 D84 0.00435 -0.00000 0.00000 0.00001 0.00001 0.00436 D85 0.00166 0.00000 -0.00000 0.00000 0.00000 0.00166 D86 -3.13450 0.00000 -0.00000 0.00001 0.00001 -3.13450 D87 -3.14061 0.00000 -0.00000 0.00000 -0.00000 -3.14061 D88 0.00126 0.00000 -0.00000 0.00000 0.00000 0.00126 D89 -0.00170 0.00000 0.00000 -0.00000 -0.00000 -0.00170 D90 3.14016 -0.00000 0.00000 -0.00000 -0.00000 3.14016 D91 -0.00067 -0.00000 0.00000 -0.00000 -0.00000 -0.00067 D92 -3.14026 0.00000 0.00000 0.00000 0.00000 -3.14026 D93 3.13559 -0.00000 0.00000 -0.00001 -0.00001 3.13558 D94 -0.00400 -0.00000 0.00000 -0.00000 -0.00000 -0.00400 D95 -0.00031 0.00000 0.00000 -0.00000 0.00000 -0.00031 D96 -3.14055 0.00000 -0.00000 0.00000 0.00000 -3.14055 D97 3.13929 0.00000 -0.00000 -0.00000 -0.00000 3.13929 D98 -0.00095 0.00000 -0.00000 -0.00000 -0.00000 -0.00095 D99 0.00027 -0.00000 -0.00000 -0.00000 -0.00000 0.00027 D100 -3.14128 -0.00000 -0.00000 -0.00000 -0.00000 -3.14128 D101 3.14051 -0.00000 0.00000 -0.00000 -0.00000 3.14051 D102 -0.00105 -0.00000 -0.00000 -0.00000 -0.00000 -0.00105 D103 0.00075 0.00000 -0.00000 0.00000 0.00000 0.00075 D104 -3.14112 0.00000 -0.00000 0.00000 0.00000 -3.14112 D105 -3.14089 0.00000 0.00000 0.00000 0.00000 -3.14088 D106 0.00043 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 0.000199 0.000006 NO RMS Displacement 0.000041 0.000004 NO Predicted change in Energy=-9.489095D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.180299 5.356038 7.776273 2 9 0 0.038871 7.366175 1.074265 3 9 0 2.832615 10.168405 4.824941 4 8 0 2.571705 5.935415 5.053362 5 1 0 1.621729 5.755013 5.050568 6 7 0 4.941631 6.171183 1.646337 7 7 0 4.795562 8.216459 2.633622 8 7 0 4.642120 7.222551 3.551828 9 7 0 1.775843 7.736499 8.787860 10 7 0 0.075845 9.100518 16.077787 11 6 0 4.975241 7.525463 1.517531 12 6 0 4.720153 6.020554 2.940988 13 6 0 4.282940 7.530877 4.914753 14 6 0 2.764175 7.335302 5.158265 15 6 0 1.974478 8.100065 4.049722 16 6 0 1.292432 7.382881 3.065044 17 6 0 0.697592 8.072552 2.017169 18 6 0 0.723058 9.466861 1.941766 19 6 0 1.426402 10.153688 2.908239 20 6 0 2.049111 9.487255 3.928591 21 6 0 2.375029 7.854359 6.484785 22 6 0 2.090539 7.134913 7.628225 23 6 0 1.808591 5.511391 9.418527 24 6 0 1.628253 6.851601 9.787961 25 6 0 1.295845 7.313948 11.138229 26 6 0 1.196988 6.420219 12.214926 27 6 0 0.883191 6.873858 13.484916 28 6 0 0.661641 8.242668 13.701375 29 6 0 0.759298 9.145644 12.630736 30 6 0 1.073612 8.680793 11.365675 31 6 0 0.339755 8.714109 15.006751 32 1 0 5.146436 8.023265 0.572968 33 1 0 4.613300 5.090532 3.479990 34 1 0 1.260771 6.300157 3.067964 35 1 0 0.159014 9.958891 1.150924 36 1 0 2.321414 8.932207 6.596648 37 1 0 1.727269 4.632827 10.044079 38 1 0 1.370464 5.359172 12.067762 39 1 0 0.809511 6.177931 14.313275 40 1 0 0.587934 10.203124 12.800478 41 1 0 1.151689 9.370709 10.532659 42 1 0 4.569256 8.562842 5.108933 43 1 0 4.823399 6.867083 5.594303 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.317327 0.000000 3 F 5.682847 5.452070 0.000000 4 O 2.811249 4.929050 4.247170 0.000000 5 H 2.810810 4.572993 4.582049 0.966958 0.000000 6 N 6.772410 5.078615 5.525328 4.156917 4.773232 7 N 6.439602 5.077468 3.530600 4.000481 4.687596 8 N 5.233582 5.229612 3.684179 2.863206 3.677316 9 N 2.617917 7.915412 4.768192 4.221821 4.232893 10 N 9.346924 15.103476 11.634720 11.738192 11.626768 11 C 7.189573 4.958791 4.744992 4.561507 5.182942 12 C 5.502039 5.216297 4.931201 3.014168 3.757802 13 C 4.164051 5.726133 3.011322 2.343723 3.202215 14 C 3.333522 4.909917 2.853464 1.416945 1.952971 15 C 4.632412 3.624709 2.369682 2.459611 2.573984 16 C 5.205005 2.352636 3.637106 2.772202 2.588569 17 C 6.537977 1.349796 4.102988 4.159101 3.927661 18 C 7.284497 2.373511 3.640754 5.056742 4.924436 19 C 6.876305 3.613714 2.377267 4.868994 4.896536 20 C 5.647020 4.084999 1.371601 3.762152 3.920602 21 C 2.819127 5.913517 2.884315 2.402083 2.651734 22 C 1.787281 6.871478 4.196564 2.881012 2.961118 23 C 1.690946 8.729195 6.620984 4.451607 4.378737 24 C 2.566778 8.872396 6.089601 4.913850 4.862658 25 C 3.989789 10.142291 7.096985 6.368184 6.292543 26 C 4.669157 11.240569 8.446067 7.308412 7.207700 27 C 6.047716 12.449077 9.468340 8.650020 8.540227 28 C 6.763563 12.672805 9.338772 9.152043 9.052439 29 C 6.320298 11.714843 8.140954 8.426564 8.348600 30 C 5.016230 10.426506 6.934572 7.044621 6.981490 31 C 8.181935 14.000772 10.582939 10.572261 10.465433 32 H 8.234057 5.174002 5.294778 5.573356 6.133305 33 H 4.944496 5.647252 5.546577 2.712459 3.443508 34 H 4.889281 2.569877 4.530011 2.406946 2.087628 35 H 8.316677 2.596630 4.548675 6.102333 5.917715 36 H 3.768344 6.177311 2.220013 3.380109 3.602011 37 H 2.423059 9.527824 7.687900 5.226573 5.119140 38 H 4.367232 11.254251 8.816182 7.139807 7.032840 39 H 6.729558 13.314548 10.490248 9.429216 9.307862 40 H 7.160482 12.076995 8.285468 9.064573 8.995305 41 H 4.977277 9.732304 6.003322 6.621207 6.583883 42 H 4.806809 6.183441 2.382100 3.301011 4.071268 43 H 3.745695 6.600874 3.931140 2.496147 3.432643 6 7 8 9 10 6 N 0.000000 7 N 2.275790 0.000000 8 N 2.196811 1.361799 0.000000 9 N 7.967043 6.871951 5.991304 0.000000 10 N 15.508824 14.275954 13.463925 7.608783 0.000000 11 C 1.360806 1.324922 2.083528 7.945965 15.442990 12 C 1.322067 2.218593 1.350560 6.767521 14.269943 13 C 3.600721 2.436466 1.442790 4.618308 12.032321 14 C 4.293032 3.358093 2.473869 3.783083 11.383281 15 C 4.277949 3.158703 2.852060 4.756215 12.218022 16 C 4.098487 3.626692 3.388668 5.754072 13.181875 17 C 4.665253 4.146575 4.317057 6.864241 14.111848 18 C 5.361449 4.315954 4.794609 7.139433 14.155570 19 C 5.459814 3.896089 4.398478 6.366698 13.280443 20 C 4.956984 3.291635 3.463312 5.172264 12.314476 21 C 5.729844 4.563064 3.760468 2.382660 9.943081 22 C 6.696304 5.782123 4.809913 1.343761 8.906049 23 C 8.405844 7.891408 6.736106 2.312989 7.760798 24 C 8.816319 7.942245 6.936163 1.343514 6.857807 25 C 10.231993 9.240719 8.292129 2.435813 5.392538 26 C 11.215144 10.391228 9.357455 3.716511 4.833493 27 C 12.534618 11.612916 10.626259 4.858324 3.511809 28 C 12.958909 11.814616 10.949802 5.063624 2.593530 29 C 12.124206 10.821142 10.059880 4.217435 3.514442 30 C 10.757567 9.503540 8.713033 2.833717 4.834843 31 C 14.357730 13.160403 12.326815 6.456987 1.168793 32 H 2.150412 2.099222 3.125553 8.884120 16.348419 33 H 2.153577 3.243605 2.133424 6.574632 13.977588 34 H 3.947960 4.044207 3.538143 5.919931 13.360448 35 H 6.120915 5.170304 5.774958 8.116401 14.951755 36 H 6.244547 4.726445 4.192795 2.555146 9.744891 37 H 9.122540 8.784743 7.573134 3.348616 7.687203 38 H 11.046208 10.435439 9.311125 4.071090 5.635070 39 H 13.323880 12.508337 11.471219 5.821782 3.491889 40 H 12.634322 11.181052 10.528901 4.857620 3.495530 41 H 10.176804 8.775243 8.095041 2.470736 5.654988 42 H 4.224720 2.509653 2.055788 4.692601 11.865732 43 H 4.010572 3.253801 2.081087 4.499143 11.723094 11 12 13 14 15 11 C 0.000000 12 C 2.087115 0.000000 13 C 3.467049 2.523486 0.000000 14 C 4.263791 3.235851 1.550546 0.000000 15 C 3.968216 3.618341 2.530070 1.561202 0.000000 16 C 3.997275 3.690609 3.519441 2.559270 1.396112 17 C 4.341339 4.609245 4.641565 3.831551 2.400514 18 C 4.693620 5.371429 5.025878 4.365268 2.806717 19 C 4.629891 5.285136 4.366353 3.846498 2.412620 20 C 4.268966 4.486407 3.128885 2.579596 1.394467 21 C 5.616305 4.628277 2.491940 1.476655 2.479989 22 C 6.768649 5.488794 3.510888 2.568004 3.708190 23 C 8.746994 7.120039 5.521295 4.731768 5.962619 24 C 8.947426 7.558540 5.590790 4.791490 5.882680 25 C 10.302452 8.977389 6.906623 6.157631 7.164178 26 C 11.398729 9.928664 8.003074 7.286284 8.372391 27 C 12.664429 11.252770 9.243249 8.548927 9.576919 28 C 12.944790 11.713038 9.530224 8.844699 9.741575 29 C 11.995936 10.924550 8.634808 7.945735 8.729473 30 C 10.655677 9.557693 7.296334 6.572694 7.394050 31 C 14.312920 13.115860 10.899411 10.235801 11.095308 32 H 1.081348 3.130509 4.454119 5.212812 4.706914 33 H 3.148196 1.080223 2.850082 3.357806 4.042928 34 H 4.207434 3.472985 3.749508 2.775087 2.170920 35 H 5.408513 6.286400 6.088385 5.452419 3.892836 36 H 5.900776 5.253145 2.939401 2.194331 2.701788 37 H 9.571765 7.831798 6.421848 5.678885 6.929298 38 H 11.357579 9.744530 8.022740 7.320429 8.495075 39 H 13.524060 12.026920 10.110755 9.432626 10.506772 40 H 12.398517 11.479489 9.109260 8.447713 9.106102 41 H 9.964789 9.032771 6.689587 5.968845 6.657326 42 H 3.760205 3.344545 1.088408 2.183484 2.840592 43 H 4.132383 2.786997 1.092934 2.156330 3.467322 16 17 18 19 20 16 C 0.000000 17 C 1.388353 0.000000 18 C 2.434937 1.396579 0.000000 19 C 2.778472 2.378297 1.378584 0.000000 20 C 2.397220 2.735237 2.388787 1.368582 0.000000 21 C 3.617863 4.777132 5.095899 4.356430 3.050688 22 C 4.639081 5.856911 6.296332 5.642016 4.384350 23 C 6.643466 7.910370 8.527959 8.005051 6.782680 24 C 6.752232 7.920988 8.319960 7.633813 6.438634 25 C 8.073479 9.172083 9.462455 8.707118 7.567665 26 C 9.200879 10.342816 10.725878 10.030247 8.876721 27 C 10.440321 11.531719 11.831890 11.086860 9.975599 28 C 10.689652 11.685499 11.823317 10.987659 9.948939 29 C 9.741357 10.667856 10.693857 9.797354 8.803843 30 C 8.404340 9.375816 9.463131 8.591980 7.544018 31 C 12.053387 13.010338 13.092265 12.232219 11.235893 32 H 4.633992 4.677646 4.850140 4.881685 4.795508 33 H 4.056501 5.134691 6.054120 6.009888 5.109548 34 H 1.083190 2.136053 3.403744 3.860394 3.394076 35 H 3.403576 2.144464 1.088885 2.175403 3.392690 36 H 3.991421 4.934312 4.950608 3.987157 2.738751 37 H 7.513907 8.793362 9.488087 9.027216 7.814618 38 H 9.227698 10.432143 10.946599 10.338635 9.151379 39 H 11.322888 12.441717 12.801514 12.093884 10.969498 40 H 10.160155 10.992320 10.884482 9.927833 9.019861 41 H 7.728942 8.625832 8.602117 7.669440 6.665783 42 H 4.038237 4.978872 5.063737 4.153477 2.932384 43 H 4.373890 5.592077 6.075579 5.436570 4.163721 21 22 23 24 25 21 C 0.000000 22 C 1.380577 0.000000 23 C 3.796998 2.433208 0.000000 24 C 3.531879 2.226754 1.401843 0.000000 25 C 4.807413 3.603293 2.543520 1.465429 0.000000 26 C 6.023210 4.727267 3.003311 2.502447 1.402783 27 C 7.224182 5.985539 4.387277 3.771351 2.422995 28 C 7.427359 6.336563 5.207509 4.264295 2.799010 29 C 6.484653 5.553410 4.962569 3.754875 2.422926 30 C 5.118571 4.170423 3.791660 2.478458 1.403348 31 C 8.803717 7.746081 6.606295 5.689019 4.223746 32 H 6.531371 7.739789 9.782364 9.933102 11.267428 33 H 4.655898 5.267985 6.581013 7.197386 8.636996 34 H 3.915582 4.709704 6.422765 6.752592 8.133768 35 H 6.147345 7.325372 9.531769 9.295823 10.393959 36 H 1.084962 2.085118 4.464075 3.872192 4.929149 37 H 4.844217 3.496963 1.081575 2.235701 2.927746 38 H 6.197156 4.835417 2.689530 2.737022 2.165813 39 H 8.157604 6.873626 5.039939 4.647863 3.407047 40 H 6.971254 6.198705 5.911002 4.624957 3.407572 41 H 4.492345 3.783644 4.070275 2.669755 2.148898 42 H 2.685060 3.811804 5.958626 5.785426 6.973333 43 H 2.786070 3.417176 5.054865 5.272188 6.586231 26 27 28 29 30 26 C 0.000000 27 C 1.384605 0.000000 28 C 2.411938 1.403418 0.000000 29 C 2.791489 2.430223 1.403983 0.000000 30 C 2.417983 2.791497 2.411880 1.383929 0.000000 31 C 3.713633 2.449047 1.424737 2.451058 3.714443 32 H 12.397706 13.646055 13.875035 12.880082 11.554340 33 H 9.473034 10.825549 11.402994 10.725363 9.359669 34 H 9.147973 10.439569 10.825975 9.989739 8.634493 35 H 11.662408 12.734569 12.677219 11.524227 10.334950 36 H 6.256154 7.331679 7.328537 6.236664 4.935974 37 H 2.861564 4.192141 5.248078 5.290867 4.308121 38 H 1.085160 2.130735 3.389052 3.876575 3.407963 39 H 2.147535 1.084399 2.158571 3.411858 3.875875 40 H 3.876104 3.411692 2.158804 1.084639 2.147564 41 H 3.396684 3.875845 3.399027 2.146288 1.084434 42 H 8.152188 9.305742 9.444683 8.451803 7.168003 43 H 7.561958 8.819697 9.216132 8.439203 7.117527 31 32 33 34 35 31 C 0.000000 32 H 15.228774 0.000000 33 H 12.816385 4.163644 0.000000 34 H 12.215158 4.928742 3.587813 0.000000 35 H 13.912804 5.380991 6.997580 4.274956 0.000000 36 H 8.643169 6.715032 5.452042 4.528163 5.948611 37 H 6.573445 10.624864 7.185119 7.187753 10.484016 38 H 4.577731 12.388933 9.183571 9.049522 11.908081 39 H 2.670914 14.526190 11.533052 11.255025 13.710080 40 H 2.673275 13.230409 11.367218 10.507506 11.660006 41 H 4.594329 10.815224 8.946664 8.072290 9.452424 42 H 10.764682 4.604265 3.835665 4.497929 6.088105 43 H 10.588142 5.162840 2.769584 4.404101 7.145585 36 37 38 39 40 36 H 0.000000 37 H 5.542784 0.000000 38 H 6.603330 2.179490 0.000000 39 H 8.331759 4.632025 2.455068 0.000000 40 H 6.565644 6.318546 4.961158 4.305790 0.000000 41 H 4.129494 4.797658 4.300794 4.960239 2.480673 42 H 2.720757 6.919363 8.301872 10.224646 8.814835 43 H 3.395491 5.863312 7.490142 9.623237 8.999849 41 42 43 41 H 0.000000 42 H 6.461364 0.000000 43 H 6.643565 1.782069 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): 0.3451344 0.0570199 0.0542903 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 2809.4978019484 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ 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-31113.chk" B after Tr= -0.000059 0.000030 -0.000014 Rot= 1.000000 -0.000000 0.000000 0.000002 Ang= -0.00 deg. B after Tr= -0.000061 0.000028 -0.000012 Rot= 1.000000 -0.000000 0.000000 0.000002 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37086768. Iteration 1 A*A^-1 deviation from unit magnitude is 4.11D-15 for 2493. Iteration 1 A*A^-1 deviation from orthogonality is 1.95D-15 for 2920 1774. Iteration 1 A^-1*A deviation from unit magnitude is 4.11D-15 for 2493. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2091 709. Error on total polarization charges = 0.00899 SCF Done: E(RM06L) = -1754.61474981 A.U. after 6 cycles NFock= 6 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 -0.000000683 -0.000000049 0.000000758 2 9 0.000002082 -0.000000809 -0.000000556 3 9 0.000001575 -0.000000580 -0.000000083 4 8 0.000000187 -0.000000659 0.000000052 5 1 0.000000055 -0.000000300 0.000000476 6 7 0.000001167 -0.000002052 0.000001411 7 7 0.000001446 -0.000001583 0.000000565 8 7 0.000000946 -0.000001773 0.000000869 9 7 -0.000000476 0.000000434 -0.000000486 10 7 -0.000002800 0.000002827 -0.000001130 11 6 0.000002341 -0.000001879 0.000001286 12 6 0.000001003 -0.000001770 0.000001083 13 6 0.000001039 -0.000001363 0.000000937 14 6 0.000000284 -0.000000235 0.000000630 15 6 0.000001644 -0.000000823 0.000000153 16 6 0.000001236 -0.000000459 -0.000000484 17 6 0.000001703 -0.000000904 -0.000000766 18 6 0.000002216 -0.000000805 -0.000000825 19 6 0.000002206 -0.000001056 -0.000000854 20 6 0.000001058 -0.000000791 -0.000001078 21 6 0.000000018 -0.000000575 -0.000000350 22 6 -0.000000148 0.000000739 0.000000536 23 6 -0.000001424 0.000000717 0.000000043 24 6 -0.000001199 0.000001059 0.000000265 25 6 -0.000001510 0.000001355 -0.000000257 26 6 -0.000002110 0.000001551 -0.000000293 27 6 -0.000002517 0.000002201 -0.000000112 28 6 -0.000002173 0.000001983 -0.000000819 29 6 -0.000001584 0.000001822 -0.000000847 30 6 -0.000001196 0.000001229 -0.000000705 31 6 -0.000002501 0.000002539 -0.000000758 32 1 0.000002332 -0.000002346 0.000000875 33 1 0.000000410 -0.000001535 0.000001617 34 1 0.000000935 -0.000000773 0.000000139 35 1 0.000002590 -0.000000947 -0.000001344 36 1 0.000000122 -0.000000053 -0.000000361 37 1 -0.000001927 0.000000749 0.000000626 38 1 -0.000002374 0.000001406 0.000000277 39 1 -0.000002942 0.000002169 -0.000000093 40 1 -0.000001374 0.000001904 -0.000001176 41 1 -0.000000792 0.000001218 -0.000000851 42 1 0.000000691 -0.000000921 0.000000413 43 1 0.000000445 -0.000000863 0.000001216 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002942 RMS 0.000001304 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000378 RMS 0.000000104 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= -1.90D-10 DEPred=-9.49D-11 R= 2.00D+00 Trust test= 2.00D+00 RLast= 2.20D-04 DXMaxT set to 1.78D-01 ITU= 0 -1 0 0 0 0 0 0 0 0 1 1 1 0 1 0 -1 1 0 Eigenvalues --- 0.00212 0.00543 0.00660 0.00972 0.01138 Eigenvalues --- 0.01266 0.01533 0.01577 0.01651 0.01796 Eigenvalues --- 0.01809 0.01828 0.01991 0.02041 0.02048 Eigenvalues --- 0.02081 0.02120 0.02127 0.02147 0.02170 Eigenvalues --- 0.02172 0.02193 0.02206 0.02212 0.02232 Eigenvalues --- 0.02254 0.02293 0.02349 0.02430 0.02460 Eigenvalues --- 0.02468 0.02605 0.03567 0.04560 0.05175 Eigenvalues --- 0.05534 0.06461 0.07005 0.07063 0.07563 Eigenvalues --- 0.08473 0.08507 0.09264 0.12690 0.13724 Eigenvalues --- 0.15296 0.15787 0.15862 0.15983 0.16001 Eigenvalues --- 0.16005 0.16008 0.16022 0.16038 0.16196 Eigenvalues --- 0.16519 0.17592 0.20254 0.21855 0.22105 Eigenvalues --- 0.22919 0.23120 0.23318 0.23660 0.23832 Eigenvalues --- 0.24031 0.24229 0.24723 0.24949 0.25006 Eigenvalues --- 0.25019 0.25188 0.25668 0.26083 0.26120 Eigenvalues --- 0.26653 0.30536 0.32333 0.33639 0.34146 Eigenvalues --- 0.34355 0.34547 0.34846 0.35025 0.35081 Eigenvalues --- 0.35142 0.35178 0.35276 0.35470 0.35640 Eigenvalues --- 0.35863 0.36193 0.37031 0.38166 0.39619 Eigenvalues --- 0.40290 0.41419 0.41716 0.41915 0.42303 Eigenvalues --- 0.43561 0.44053 0.44710 0.45171 0.45402 Eigenvalues --- 0.45797 0.46400 0.46658 0.46784 0.48806 Eigenvalues --- 0.49082 0.50824 0.51153 0.51362 0.52334 Eigenvalues --- 0.53091 0.54295 0.55044 0.55307 0.56136 Eigenvalues --- 0.59216 0.65624 1.22483 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 19 18 17 16 15 14 13 12 11 10 RFO step: Lambda=-2.05724703D-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= 2.11959675D-03 Quartic linear search produced a step of -0.13803. Iteration 1 RMS(Cart)= 0.00004612 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 3.37747 0.00000 0.00000 0.00000 0.00000 3.37747 R2 3.19543 -0.00000 0.00000 -0.00000 -0.00000 3.19542 R3 2.55074 -0.00000 0.00000 -0.00000 -0.00000 2.55074 R4 2.59195 0.00000 0.00000 0.00000 0.00000 2.59195 R5 1.82729 0.00000 -0.00000 -0.00000 -0.00000 1.82728 R6 2.67764 0.00000 -0.00000 -0.00000 -0.00000 2.67764 R7 2.57155 0.00000 -0.00000 0.00000 0.00000 2.57155 R8 2.49835 -0.00000 -0.00000 -0.00000 -0.00000 2.49834 R9 2.57343 0.00000 -0.00000 0.00000 0.00000 2.57343 R10 2.50374 -0.00000 0.00000 -0.00000 -0.00000 2.50374 R11 2.55219 -0.00000 0.00000 0.00000 0.00000 2.55219 R12 2.72648 -0.00000 -0.00000 -0.00000 -0.00000 2.72648 R13 2.53934 -0.00000 -0.00000 -0.00000 -0.00000 2.53934 R14 2.53887 0.00000 -0.00000 -0.00000 -0.00000 2.53887 R15 2.20870 -0.00000 0.00000 0.00000 0.00000 2.20870 R16 2.04345 0.00000 -0.00000 -0.00000 -0.00000 2.04345 R17 2.04133 0.00000 -0.00000 0.00000 0.00000 2.04133 R18 2.93011 0.00000 0.00000 0.00000 0.00000 2.93011 R19 2.05679 0.00000 -0.00000 -0.00000 -0.00000 2.05679 R20 2.06535 0.00000 -0.00000 0.00000 0.00000 2.06535 R21 2.95024 -0.00000 0.00000 -0.00000 -0.00000 2.95024 R22 2.79047 -0.00000 0.00000 -0.00000 -0.00000 2.79047 R23 2.63827 0.00000 -0.00000 0.00000 0.00000 2.63827 R24 2.63516 -0.00000 -0.00000 -0.00000 -0.00000 2.63516 R25 2.62361 -0.00000 -0.00000 -0.00000 -0.00000 2.62361 R26 2.04693 0.00000 -0.00000 -0.00000 -0.00000 2.04693 R27 2.63915 -0.00000 0.00000 -0.00000 0.00000 2.63915 R28 2.60515 -0.00000 0.00000 -0.00000 -0.00000 2.60515 R29 2.05770 0.00000 -0.00000 -0.00000 -0.00000 2.05769 R30 2.58624 -0.00000 -0.00000 -0.00000 -0.00000 2.58624 R31 2.60891 -0.00000 -0.00000 -0.00000 -0.00000 2.60891 R32 2.05028 0.00000 -0.00000 0.00000 -0.00000 2.05028 R33 2.64910 0.00000 -0.00000 0.00000 0.00000 2.64910 R34 2.04388 0.00000 -0.00000 0.00000 0.00000 2.04388 R35 2.76926 -0.00000 0.00000 -0.00000 -0.00000 2.76926 R36 2.65088 -0.00000 -0.00000 -0.00000 -0.00000 2.65088 R37 2.65194 -0.00000 0.00000 -0.00000 -0.00000 2.65194 R38 2.61652 0.00000 -0.00000 0.00000 0.00000 2.61652 R39 2.05066 0.00000 -0.00000 0.00000 0.00000 2.05066 R40 2.65208 -0.00000 0.00000 -0.00000 -0.00000 2.65207 R41 2.04922 0.00000 -0.00000 -0.00000 -0.00000 2.04922 R42 2.65314 0.00000 0.00000 0.00000 0.00000 2.65314 R43 2.69236 0.00000 -0.00000 0.00000 -0.00000 2.69236 R44 2.61525 0.00000 -0.00000 0.00000 -0.00000 2.61525 R45 2.04967 0.00000 -0.00000 -0.00000 -0.00000 2.04967 R46 2.04928 0.00000 -0.00000 0.00000 0.00000 2.04928 A1 1.54876 -0.00000 -0.00000 -0.00000 -0.00000 1.54876 A2 1.89440 -0.00000 0.00000 -0.00000 -0.00000 1.89440 A3 1.78259 0.00000 0.00000 0.00000 0.00000 1.78259 A4 1.77483 -0.00000 0.00000 -0.00000 -0.00000 1.77483 A5 1.91569 0.00000 -0.00000 0.00000 0.00000 1.91569 A6 2.10484 -0.00000 -0.00000 -0.00000 -0.00000 2.10484 A7 2.25471 0.00000 0.00000 0.00000 0.00000 2.25471 A8 1.95331 -0.00000 0.00000 -0.00000 -0.00000 1.95331 A9 2.02189 0.00000 -0.00000 -0.00000 -0.00000 2.02189 A10 2.14687 -0.00000 0.00000 0.00000 0.00000 2.14687 A11 2.11438 0.00000 -0.00000 -0.00000 -0.00000 2.11438 A12 1.92963 -0.00000 0.00000 -0.00000 -0.00000 1.92963 A13 2.21842 0.00000 -0.00000 0.00000 0.00000 2.21842 A14 2.13513 -0.00000 0.00000 -0.00000 -0.00000 2.13513 A15 1.94469 0.00000 0.00000 -0.00000 -0.00000 1.94469 A16 1.88143 -0.00000 0.00000 -0.00000 -0.00000 1.88143 A17 1.91182 0.00000 0.00000 0.00000 0.00000 1.91182 A18 1.92756 -0.00000 -0.00000 -0.00000 -0.00000 1.92755 A19 1.88611 0.00000 -0.00000 0.00000 0.00000 1.88611 A20 1.91224 0.00000 0.00000 0.00000 0.00000 1.91224 A21 1.81939 0.00000 0.00000 -0.00000 -0.00000 1.81939 A22 1.94194 -0.00000 0.00000 0.00000 0.00000 1.94194 A23 1.95842 0.00000 0.00000 0.00000 0.00000 1.95842 A24 1.89880 0.00000 -0.00000 -0.00000 -0.00000 1.89880 A25 1.93358 -0.00000 0.00000 -0.00000 -0.00000 1.93358 A26 1.90962 0.00000 -0.00000 0.00000 0.00000 1.90962 A27 2.09010 0.00000 -0.00000 0.00000 0.00000 2.09010 A28 2.11988 -0.00000 0.00000 0.00000 0.00000 2.11988 A29 2.06678 -0.00000 0.00000 -0.00000 -0.00000 2.06678 A30 2.07883 0.00000 -0.00000 0.00000 0.00000 2.07883 A31 2.12452 -0.00000 -0.00000 -0.00000 -0.00000 2.12452 A32 2.07836 0.00000 0.00000 0.00000 0.00000 2.07836 A33 2.06732 0.00000 0.00000 0.00000 0.00000 2.06732 A34 2.08708 0.00000 -0.00000 0.00000 -0.00000 2.08708 A35 2.12808 -0.00000 0.00000 -0.00000 -0.00000 2.12808 A36 2.05879 -0.00000 -0.00000 -0.00000 -0.00000 2.05879 A37 2.07248 -0.00000 -0.00000 -0.00000 -0.00000 2.07248 A38 2.15116 0.00000 0.00000 0.00000 0.00000 2.15116 A39 2.10856 0.00000 -0.00000 0.00000 0.00000 2.10856 A40 2.05762 -0.00000 0.00000 -0.00000 -0.00000 2.05762 A41 2.10054 0.00000 -0.00000 0.00000 -0.00000 2.10054 A42 2.12330 0.00000 0.00000 0.00000 0.00000 2.12330 A43 2.23337 0.00000 -0.00000 -0.00000 -0.00000 2.23337 A44 2.04300 -0.00000 -0.00000 0.00000 0.00000 2.04300 A45 2.00659 -0.00000 0.00000 0.00000 0.00000 2.00659 A46 1.96694 0.00000 -0.00000 -0.00000 -0.00000 1.96694 A47 2.18576 -0.00000 0.00000 -0.00000 -0.00000 2.18576 A48 2.12905 0.00000 -0.00000 0.00000 0.00000 2.12905 A49 1.95202 0.00000 -0.00000 0.00000 0.00000 1.95202 A50 2.09858 -0.00000 -0.00000 0.00000 0.00000 2.09858 A51 2.23254 0.00000 0.00000 -0.00000 -0.00000 2.23254 A52 2.00356 -0.00000 0.00000 0.00000 0.00000 2.00356 A53 2.09787 -0.00000 -0.00000 0.00000 0.00000 2.09787 A54 2.18173 0.00000 -0.00000 -0.00000 -0.00000 2.18173 A55 2.12023 -0.00000 0.00000 -0.00000 -0.00000 2.12023 A56 2.08582 -0.00000 -0.00000 0.00000 -0.00000 2.08582 A57 2.07714 0.00000 -0.00000 0.00000 0.00000 2.07714 A58 2.10743 -0.00000 0.00000 -0.00000 -0.00000 2.10743 A59 2.10319 0.00000 0.00000 -0.00000 0.00000 2.10319 A60 2.07256 0.00000 -0.00000 0.00000 0.00000 2.07256 A61 2.09070 0.00000 0.00000 0.00000 0.00000 2.09070 A62 2.10110 -0.00000 0.00000 -0.00000 -0.00000 2.10110 A63 2.09139 0.00000 -0.00000 0.00000 -0.00000 2.09139 A64 2.09289 0.00000 -0.00000 0.00000 0.00000 2.09289 A65 2.09407 -0.00000 0.00000 -0.00000 -0.00000 2.09407 A66 2.09622 0.00000 0.00000 0.00000 0.00000 2.09623 A67 2.09075 -0.00000 0.00000 -0.00000 -0.00000 2.09075 A68 2.09061 -0.00000 -0.00000 -0.00000 -0.00000 2.09061 A69 2.10182 0.00000 -0.00000 0.00000 0.00000 2.10182 A70 2.10746 0.00000 0.00000 -0.00000 -0.00000 2.10746 A71 2.07573 0.00000 -0.00000 0.00000 -0.00000 2.07573 A72 2.09999 -0.00000 0.00000 0.00000 0.00000 2.09999 A73 3.14126 -0.00000 -0.00000 -0.00000 -0.00000 3.14126 A74 3.14174 -0.00000 0.00000 -0.00000 -0.00000 3.14174 D1 -0.01447 0.00000 0.00000 0.00000 0.00000 -0.01447 D2 3.07016 0.00000 0.00000 0.00000 0.00000 3.07017 D3 0.00523 -0.00000 -0.00000 -0.00000 -0.00000 0.00522 D4 3.13720 -0.00000 0.00000 -0.00001 -0.00001 3.13720 D5 -2.98111 -0.00000 -0.00000 -0.00001 -0.00002 -2.98112 D6 -0.93744 -0.00000 -0.00000 -0.00001 -0.00002 -0.93745 D7 1.20871 -0.00000 -0.00000 -0.00001 -0.00002 1.20870 D8 0.00344 -0.00000 -0.00000 0.00000 -0.00000 0.00344 D9 3.13479 0.00000 -0.00000 0.00000 0.00000 3.13479 D10 -0.01205 0.00000 0.00000 -0.00000 -0.00000 -0.01206 D11 3.13341 0.00000 0.00000 -0.00000 -0.00000 3.13341 D12 -0.01347 -0.00000 -0.00000 -0.00000 -0.00001 -0.01347 D13 -3.03183 -0.00000 -0.00000 -0.00001 -0.00001 -3.03184 D14 0.00622 0.00000 0.00000 0.00000 0.00001 0.00622 D15 -3.12534 0.00000 -0.00000 0.00000 0.00000 -3.12534 D16 0.01698 0.00000 -0.00000 0.00001 0.00000 0.01699 D17 -3.12826 0.00000 0.00000 0.00000 0.00000 -3.12826 D18 3.02165 0.00000 0.00000 0.00001 0.00001 3.02166 D19 -0.12359 0.00000 0.00000 0.00001 0.00001 -0.12358 D20 1.72415 0.00000 0.00000 0.00001 0.00002 1.72417 D21 -0.39347 0.00000 0.00001 0.00002 0.00002 -0.39344 D22 -2.47302 0.00000 0.00000 0.00002 0.00002 -2.47300 D23 -1.26764 0.00000 0.00000 0.00001 0.00001 -1.26763 D24 2.89792 0.00000 0.00000 0.00002 0.00002 2.89794 D25 0.81837 0.00000 0.00000 0.00001 0.00002 0.81839 D26 0.01989 -0.00000 -0.00000 0.00000 -0.00000 0.01989 D27 -3.06685 -0.00000 0.00000 -0.00000 -0.00000 -3.06685 D28 -0.01621 -0.00000 -0.00000 -0.00000 -0.00000 -0.01621 D29 3.13160 0.00000 -0.00000 0.00000 0.00000 3.13160 D30 1.18789 -0.00000 -0.00000 -0.00001 -0.00001 1.18788 D31 -0.88543 0.00000 -0.00000 -0.00001 -0.00001 -0.88544 D32 -2.98527 -0.00000 -0.00000 -0.00001 -0.00001 -2.98528 D33 -3.00477 -0.00000 -0.00000 -0.00001 -0.00001 -3.00478 D34 1.20510 -0.00000 -0.00000 -0.00001 -0.00001 1.20508 D35 -0.89474 -0.00000 -0.00000 -0.00001 -0.00001 -0.89475 D36 -0.91332 -0.00000 -0.00000 -0.00001 -0.00001 -0.91333 D37 -2.98664 -0.00000 -0.00000 -0.00001 -0.00001 -2.98665 D38 1.19671 -0.00000 -0.00000 -0.00001 -0.00001 1.19670 D39 -0.08573 0.00000 0.00000 0.00000 0.00000 -0.08573 D40 -3.10387 0.00000 0.00000 0.00000 0.00000 -3.10386 D41 1.90897 0.00000 0.00000 -0.00000 -0.00000 1.90897 D42 -1.10917 0.00000 0.00000 -0.00000 0.00000 -1.10917 D43 -2.25963 -0.00000 0.00000 -0.00000 -0.00000 -2.25964 D44 1.00542 -0.00000 0.00000 -0.00000 0.00000 1.00542 D45 0.20896 0.00000 0.00001 0.00002 0.00003 0.20899 D46 -2.95690 0.00000 0.00001 0.00002 0.00002 -2.95688 D47 -1.81658 0.00000 0.00001 0.00002 0.00003 -1.81655 D48 1.30074 0.00000 0.00000 0.00002 0.00002 1.30077 D49 2.37323 0.00000 0.00001 0.00003 0.00003 2.37326 D50 -0.79264 0.00000 0.00001 0.00002 0.00002 -0.79262 D51 -3.03945 0.00000 0.00000 0.00000 0.00000 -3.03945 D52 0.04331 0.00000 0.00000 0.00000 0.00001 0.04332 D53 -0.01758 0.00000 0.00000 -0.00000 0.00000 -0.01758 D54 3.06519 0.00000 0.00000 0.00000 0.00000 3.06519 D55 -0.00992 -0.00000 -0.00000 -0.00000 -0.00000 -0.00992 D56 3.06886 -0.00000 -0.00000 -0.00000 -0.00001 3.06885 D57 -3.02965 -0.00000 -0.00000 -0.00000 -0.00000 -3.02965 D58 0.04912 -0.00000 -0.00000 -0.00000 -0.00000 0.04912 D59 -3.13886 -0.00000 0.00000 0.00000 0.00000 -3.13886 D60 -0.03775 0.00000 0.00000 0.00000 0.00000 -0.03775 D61 0.05998 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-0.00000 -0.00000 3.13929 D98 -0.00095 0.00000 0.00000 -0.00000 0.00000 -0.00095 D99 0.00027 -0.00000 0.00000 -0.00000 -0.00000 0.00027 D100 -3.14128 -0.00000 0.00000 -0.00000 -0.00000 -3.14128 D101 3.14051 -0.00000 0.00000 -0.00000 -0.00000 3.14051 D102 -0.00105 -0.00000 0.00000 -0.00000 -0.00000 -0.00105 D103 0.00075 -0.00000 -0.00000 0.00000 0.00000 0.00075 D104 -3.14112 0.00000 -0.00000 0.00000 0.00000 -3.14112 D105 -3.14088 -0.00000 -0.00000 0.00000 0.00000 -3.14088 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 0.000259 0.000006 NO RMS Displacement 0.000046 0.000004 NO Predicted change in Energy=-3.958613D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.180303 5.356041 7.776274 2 9 0 0.038889 7.366211 1.074232 3 9 0 2.832619 10.168408 4.824945 4 8 0 2.571669 5.935420 5.053354 5 1 0 1.621692 5.755025 5.050565 6 7 0 4.941630 6.171154 1.646359 7 7 0 4.795585 8.216434 2.633637 8 7 0 4.642107 7.222531 3.551842 9 7 0 1.775829 7.736501 8.787858 10 7 0 0.075862 9.100506 16.077797 11 6 0 4.975273 7.525433 1.517552 12 6 0 4.720123 6.020531 2.941005 13 6 0 4.282918 7.530869 4.914763 14 6 0 2.764150 7.335305 5.158261 15 6 0 1.974471 8.100078 4.049712 16 6 0 1.292429 7.382902 3.065025 17 6 0 0.697607 8.072580 2.017144 18 6 0 0.723091 9.466889 1.941741 19 6 0 1.426433 10.153706 2.908222 20 6 0 2.049119 9.487267 3.928582 21 6 0 2.374997 7.854363 6.484779 22 6 0 2.090523 7.134917 7.628222 23 6 0 1.808601 5.511394 9.418529 24 6 0 1.628254 6.851603 9.787962 25 6 0 1.295849 7.313947 11.138231 26 6 0 1.197064 6.420225 12.214941 27 6 0 0.883271 6.873861 13.484932 28 6 0 0.661650 8.242662 13.701380 29 6 0 0.759235 9.145631 12.630729 30 6 0 1.073546 8.680782 11.365667 31 6 0 0.339769 8.714100 15.006759 32 1 0 5.146497 8.023230 0.572991 33 1 0 4.613236 5.090513 3.480007 34 1 0 1.260755 6.300179 3.067947 35 1 0 0.159064 9.958925 1.150890 36 1 0 2.321369 8.932210 6.596638 37 1 0 1.727284 4.632830 10.044082 38 1 0 1.370599 5.359186 12.067785 39 1 0 0.809648 6.177940 14.313300 40 1 0 0.587816 10.203103 12.800462 41 1 0 1.151568 9.370693 10.532641 42 1 0 4.569236 8.562834 5.108934 43 1 0 4.823367 6.867078 5.594323 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.317362 0.000000 3 F 5.682845 5.452071 0.000000 4 O 2.811252 4.929051 4.247170 0.000000 5 H 2.810822 4.573009 4.582052 0.966958 0.000000 6 N 6.772385 5.078618 5.525339 4.156910 4.773235 7 N 6.439585 5.077477 3.530618 4.000482 4.687608 8 N 5.233554 5.229608 3.684186 2.863198 3.677316 9 N 2.617917 7.915434 4.768192 4.221822 4.232891 10 N 9.346923 15.103512 11.634723 11.738192 11.626765 11 C 7.189556 4.958807 4.745011 4.561507 5.182956 12 C 5.502005 5.216287 4.931205 3.014153 3.757794 13 C 4.164026 5.726130 3.011320 2.343723 3.202216 14 C 3.333520 4.909918 2.853464 1.416945 1.952970 15 C 4.632426 3.624709 2.369682 2.459611 2.573992 16 C 5.205031 2.352636 3.637107 2.772203 2.588584 17 C 6.538007 1.349796 4.102989 4.159102 3.927676 18 C 7.284525 2.373510 3.640756 5.056743 4.924450 19 C 6.876324 3.613714 2.377268 4.868993 4.896545 20 C 5.647031 4.084998 1.371602 3.762152 3.920608 21 C 2.819127 5.913519 2.884314 2.402082 2.651727 22 C 1.787282 6.871498 4.196563 2.881014 2.961118 23 C 1.690946 8.729233 6.620981 4.451609 4.378743 24 C 2.566779 8.872428 6.089600 4.913852 4.862659 25 C 3.989788 10.142325 7.096984 6.368186 6.292542 26 C 4.669155 11.240625 8.446061 7.308413 7.207709 27 C 6.047715 12.449131 9.468335 8.650022 8.540234 28 C 6.763562 12.672839 9.338774 9.152044 9.052437 29 C 6.320298 11.714856 8.140962 8.426565 8.348588 30 C 5.016229 10.426516 6.934580 7.044621 6.981477 31 C 8.181934 14.000808 10.582941 10.572262 10.465431 32 H 8.234044 5.174029 5.294803 5.573360 6.133325 33 H 4.944449 5.647230 5.546573 2.712431 3.443482 34 H 4.889305 2.569879 4.530011 2.406945 2.087641 35 H 8.316709 2.596629 4.548677 6.102334 5.917729 36 H 3.768345 6.177299 2.220013 3.380108 3.601998 37 H 2.423059 9.527867 7.687898 5.226576 5.119148 38 H 4.367230 11.254324 8.816169 7.139808 7.032859 39 H 6.729557 13.314615 10.490240 9.429218 9.307875 40 H 7.160481 12.076992 8.285482 9.064573 8.995288 41 H 4.977276 9.732291 6.003338 6.621206 6.583860 42 H 4.806789 6.183427 2.382091 3.301010 4.071267 43 H 3.745655 6.600878 3.931132 2.496153 3.432646 6 7 8 9 10 6 N 0.000000 7 N 2.275789 0.000000 8 N 2.196810 1.361800 0.000000 9 N 7.967034 6.871950 5.991292 0.000000 10 N 15.508810 14.275951 13.463912 7.608784 0.000000 11 C 1.360807 1.324922 2.083527 7.945965 15.442986 12 C 1.322067 2.218594 1.350560 6.767505 14.269923 13 C 3.600720 2.436465 1.442789 4.618296 12.032307 14 C 4.293032 3.358101 2.473868 3.783082 11.383281 15 C 4.277953 3.158716 2.852059 4.756226 12.218036 16 C 4.098490 3.626703 3.388665 5.754088 13.181897 17 C 4.665258 4.146586 4.317054 6.864261 14.111880 18 C 5.361454 4.315966 4.794606 7.139455 14.155607 19 C 5.459819 3.896101 4.398476 6.366717 13.280473 20 C 4.956991 3.291651 3.463314 5.172276 12.314493 21 C 5.729843 4.563073 3.760468 2.382660 9.943082 22 C 6.696293 5.782121 4.809899 1.343760 8.906049 23 C 8.405818 7.891392 6.736079 2.312989 7.760796 24 C 8.816301 7.942236 6.936143 1.343514 6.857806 25 C 10.231976 9.240712 8.292111 2.435813 5.392538 26 C 11.215112 10.391203 9.357419 3.716510 4.833493 27 C 12.534588 11.612894 10.626227 4.858324 3.511809 28 C 12.958893 11.814611 10.949787 5.063624 2.593530 29 C 12.124204 10.821154 10.059881 4.217436 3.514443 30 C 10.757567 9.503553 8.713035 2.833719 4.834843 31 C 14.357715 13.160399 12.326800 6.456988 1.168793 32 H 2.150412 2.099221 3.125553 8.884124 16.348421 33 H 2.153577 3.243605 2.133424 6.574604 13.977557 34 H 3.947962 4.044216 3.538139 5.919942 13.360463 35 H 6.120918 5.170313 5.774954 8.116426 14.951800 36 H 6.244555 4.726463 4.192804 2.555148 9.744896 37 H 9.122511 8.784724 7.573105 3.348615 7.687199 38 H 11.046161 10.435398 9.311074 4.071088 5.635069 39 H 13.323841 12.508304 11.471177 5.821780 3.491888 40 H 12.634331 11.181078 10.528915 4.857622 3.495531 41 H 10.176818 8.775273 8.095061 2.470739 5.654989 42 H 4.224717 2.509646 2.055786 4.692594 11.865726 43 H 4.010576 3.253797 2.081089 4.499117 11.723064 11 12 13 14 15 11 C 0.000000 12 C 2.087115 0.000000 13 C 3.467049 2.523487 0.000000 14 C 4.263799 3.235844 1.550547 0.000000 15 C 3.968232 3.618335 2.530067 1.561202 0.000000 16 C 3.997291 3.690599 3.519439 2.559270 1.396112 17 C 4.341358 4.609236 4.641562 3.831552 2.400514 18 C 4.693638 5.371422 5.025873 4.365268 2.806718 19 C 4.629908 5.285131 4.366347 3.846498 2.412620 20 C 4.268985 4.486405 3.128882 2.579596 1.394467 21 C 5.616313 4.628271 2.491940 1.476655 2.479990 22 C 6.768647 5.488776 3.510874 2.568003 3.708200 23 C 8.746977 7.120007 5.521271 4.731765 5.962633 24 C 8.947417 7.558515 5.590771 4.791488 5.882692 25 C 10.302445 8.977366 6.906606 6.157630 7.164191 26 C 11.398705 9.928625 8.003038 7.286279 8.372409 27 C 12.664408 11.252734 9.243218 8.548923 9.576937 28 C 12.944784 11.713016 9.530209 8.844698 9.741588 29 C 11.995947 10.924543 8.634810 7.945737 8.729481 30 C 10.655687 9.557687 7.296337 6.572696 7.394057 31 C 14.312915 13.115839 10.899397 10.235800 11.095322 32 H 1.081348 3.130509 4.454118 5.212823 4.706936 33 H 3.148196 1.080223 2.850082 3.357789 4.042910 34 H 4.207448 3.472974 3.749506 2.775085 2.170919 35 H 5.408530 6.286391 6.088380 5.452419 3.892837 36 H 5.900792 5.253147 2.939411 2.194331 2.701780 37 H 9.571745 7.831762 6.421823 5.678882 6.929313 38 H 11.357541 9.744476 8.022689 7.320420 8.495096 39 H 13.524029 12.026874 10.110714 9.432620 10.506792 40 H 12.398539 11.479493 9.109274 8.447718 9.106106 41 H 9.964815 9.032779 6.689608 5.968850 6.657327 42 H 3.760199 3.344546 1.088408 2.183483 2.840581 43 H 4.132381 2.787005 1.092934 2.156331 3.467322 16 17 18 19 20 16 C 0.000000 17 C 1.388353 0.000000 18 C 2.434937 1.396579 0.000000 19 C 2.778471 2.378297 1.378584 0.000000 20 C 2.397220 2.735237 2.388787 1.368581 0.000000 21 C 3.617864 4.777135 5.095903 4.356433 3.050690 22 C 4.639097 5.856930 6.296351 5.642031 4.384359 23 C 6.643491 7.910403 8.527990 8.005073 6.782693 24 C 6.752254 7.921016 8.319989 7.633835 6.438647 25 C 8.073501 9.172113 9.462486 8.707143 7.567680 26 C 9.200913 10.342862 10.725924 10.030279 8.876738 27 C 10.440354 11.531763 11.831936 11.086893 9.975616 28 C 10.689673 11.685530 11.823351 10.987686 9.948954 29 C 9.741365 10.667869 10.693876 9.797373 8.803856 30 C 8.404347 9.375826 9.463147 8.591996 7.544030 31 C 12.053408 13.010369 13.092300 12.232248 11.235910 32 H 4.634016 4.677674 4.850170 4.881712 4.795534 33 H 4.056478 5.134670 6.054103 6.009873 5.109536 34 H 1.083190 2.136054 3.403744 3.860393 3.394074 35 H 3.403575 2.144463 1.088885 2.175403 3.392689 36 H 3.991411 4.934302 4.950600 3.987151 2.738746 37 H 7.513935 8.793398 9.488122 9.027241 7.814631 38 H 9.227742 10.432201 10.946655 10.338672 9.151397 39 H 11.322928 12.441772 12.801569 12.093922 10.969517 40 H 10.160155 10.992322 10.884491 9.927846 9.019872 41 H 7.728935 8.625825 8.602116 7.669447 6.665792 42 H 4.038226 4.978858 5.063720 4.153459 2.932371 43 H 4.373894 5.592078 6.075577 5.436564 4.163716 21 22 23 24 25 21 C 0.000000 22 C 1.380577 0.000000 23 C 3.796998 2.433208 0.000000 24 C 3.531879 2.226754 1.401843 0.000000 25 C 4.807414 3.603293 2.543519 1.465429 0.000000 26 C 6.023208 4.727265 3.003310 2.502447 1.402783 27 C 7.224180 5.985537 4.387276 3.771351 2.422994 28 C 7.427359 6.336562 5.207508 4.264295 2.799009 29 C 6.484656 5.553411 4.962567 3.754875 2.422926 30 C 5.118575 4.170424 3.791658 2.478457 1.403348 31 C 8.803718 7.746080 6.606293 5.689019 4.223745 32 H 6.531383 7.739791 9.782352 9.933098 11.267425 33 H 4.655882 5.267956 6.580969 7.197350 8.636962 34 H 3.915580 4.709715 6.422788 6.752608 8.133784 35 H 6.147350 7.325394 9.531807 9.295858 10.393997 36 H 1.084962 2.085119 4.464076 3.872193 4.929152 37 H 4.844217 3.496963 1.081575 2.235701 2.927744 38 H 6.197151 4.835414 2.689530 2.737022 2.165813 39 H 8.157601 6.873624 5.039939 4.647863 3.407047 40 H 6.971259 6.198706 5.911000 4.624957 3.407572 41 H 4.492351 3.783646 4.070273 2.669754 2.148897 42 H 2.685063 3.811795 5.958607 5.785412 6.973321 43 H 2.786065 3.417151 5.054824 5.272153 6.586197 26 27 28 29 30 26 C 0.000000 27 C 1.384605 0.000000 28 C 2.411938 1.403418 0.000000 29 C 2.791489 2.430223 1.403983 0.000000 30 C 2.417983 2.791497 2.411880 1.383929 0.000000 31 C 3.713632 2.449047 1.424737 2.451058 3.714444 32 H 12.397687 13.646039 13.875035 12.880097 11.554357 33 H 9.472984 10.825502 11.402962 10.725345 9.359651 34 H 9.148003 10.439597 10.825990 9.989741 8.634493 35 H 11.662464 12.734625 12.677261 11.524251 10.334969 36 H 6.256153 7.331680 7.328540 6.236671 4.935981 37 H 2.861563 4.192139 5.248075 5.290863 4.308118 38 H 1.085160 2.130736 3.389052 3.876575 3.407963 39 H 2.147535 1.084399 2.158571 3.411858 3.875875 40 H 3.876104 3.411692 2.158804 1.084639 2.147564 41 H 3.396684 3.875845 3.399027 2.146288 1.084434 42 H 8.152156 9.305714 9.444674 8.451814 7.168017 43 H 7.561900 8.819644 9.216100 8.439193 7.117520 31 32 33 34 35 31 C 0.000000 32 H 15.228775 0.000000 33 H 12.816353 4.163645 0.000000 34 H 12.215173 4.928763 3.587787 0.000000 35 H 13.912848 5.381020 6.997562 4.274956 0.000000 36 H 8.643173 6.715052 5.452034 4.528151 5.948603 37 H 6.573441 10.624848 7.185072 7.187778 10.484057 38 H 4.577731 12.388899 9.183507 9.049565 11.908149 39 H 2.670914 14.526165 11.532997 11.255062 13.710148 40 H 2.673276 13.230437 11.367210 10.507498 11.660016 41 H 4.594330 10.815255 8.946660 8.072275 9.452424 42 H 10.764674 4.604257 3.835668 4.497920 6.088087 43 H 10.588111 5.162836 2.769598 4.404107 7.145582 36 37 38 39 40 36 H 0.000000 37 H 5.542786 0.000000 38 H 6.603326 2.179494 0.000000 39 H 8.331758 4.632024 2.455069 0.000000 40 H 6.565654 6.318541 4.961159 4.305790 0.000000 41 H 4.129506 4.797654 4.300794 4.960239 2.480673 42 H 2.720774 6.919342 8.301822 10.224607 8.814862 43 H 3.395497 5.863271 7.490064 9.623171 8.999855 41 42 43 41 H 0.000000 42 H 6.461399 0.000000 43 H 6.643582 1.782070 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): 0.3451347 0.0570199 0.0542902 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 2809.4974118514 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ 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-31113.chk" B after Tr= -0.000051 0.000030 -0.000017 Rot= 1.000000 -0.000001 0.000000 0.000002 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37065675. Iteration 1 A*A^-1 deviation from unit magnitude is 4.11D-15 for 225. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2886 545. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 225. Iteration 1 A^-1*A deviation from orthogonality is 1.91D-15 for 3015 2936. Error on total polarization charges = 0.00899 SCF Done: E(RM06L) = -1754.61474981 A.U. after 6 cycles NFock= 6 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 -0.000001028 0.000000251 0.000000693 2 9 0.000001957 -0.000000972 -0.000000726 3 9 0.000001095 -0.000000843 -0.000000629 4 8 0.000000324 -0.000000907 0.000000312 5 1 -0.000000041 -0.000000341 0.000000456 6 7 0.000001238 -0.000002129 0.000000975 7 7 0.000002267 -0.000001673 0.000000747 8 7 0.000000638 -0.000001720 0.000000739 9 7 -0.000000704 0.000000477 -0.000000307 10 7 -0.000002758 0.000002813 -0.000001186 11 6 0.000001662 -0.000002060 0.000001255 12 6 0.000001475 -0.000001439 0.000001388 13 6 0.000000386 -0.000001233 0.000001072 14 6 0.000000318 0.000000004 0.000000009 15 6 0.000001583 -0.000001046 0.000000099 16 6 0.000001312 -0.000000633 -0.000000219 17 6 0.000001788 -0.000000685 -0.000000584 18 6 0.000002201 -0.000001101 -0.000000918 19 6 0.000001991 -0.000000602 -0.000000981 20 6 0.000001872 -0.000000484 -0.000000274 21 6 0.000000200 -0.000000322 -0.000000102 22 6 -0.000000224 0.000000228 0.000000420 23 6 -0.000001206 0.000000751 0.000000058 24 6 -0.000001269 0.000000913 0.000000357 25 6 -0.000001463 0.000001375 -0.000000375 26 6 -0.000002242 0.000001629 -0.000000114 27 6 -0.000002483 0.000002137 -0.000000305 28 6 -0.000002118 0.000001997 -0.000000910 29 6 -0.000001601 0.000001750 -0.000000768 30 6 -0.000001125 0.000001215 -0.000000674 31 6 -0.000002586 0.000002589 -0.000000681 32 1 0.000002298 -0.000002386 0.000000825 33 1 0.000000487 -0.000001546 0.000001547 34 1 0.000000911 -0.000000849 -0.000000044 35 1 0.000002598 -0.000000831 -0.000001374 36 1 0.000000241 -0.000000033 -0.000000236 37 1 -0.000001820 0.000000852 0.000000630 38 1 -0.000002392 0.000001405 0.000000246 39 1 -0.000002934 0.000002134 -0.000000060 40 1 -0.000001373 0.000001960 -0.000001184 41 1 -0.000000800 0.000001248 -0.000000820 42 1 0.000000844 -0.000000916 0.000000557 43 1 0.000000478 -0.000000977 0.000001088 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002934 RMS 0.000001302 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000385 RMS 0.000000091 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= -2.64D-11 DEPred=-3.96D-11 R= 6.66D-01 Trust test= 6.66D-01 RLast= 1.39D-04 DXMaxT set to 1.78D-01 ITU= 0 0 -1 0 0 0 0 0 0 0 0 1 1 1 0 1 0 -1 1 0 Eigenvalues --- 0.00221 0.00547 0.00651 0.00965 0.01135 Eigenvalues --- 0.01259 0.01526 0.01574 0.01651 0.01796 Eigenvalues --- 0.01804 0.01830 0.01994 0.02041 0.02047 Eigenvalues --- 0.02076 0.02119 0.02126 0.02130 0.02170 Eigenvalues --- 0.02173 0.02193 0.02206 0.02212 0.02236 Eigenvalues --- 0.02263 0.02285 0.02342 0.02450 0.02460 Eigenvalues --- 0.02463 0.02608 0.03563 0.04572 0.05186 Eigenvalues --- 0.05536 0.06486 0.07023 0.07048 0.07551 Eigenvalues --- 0.08479 0.08510 0.09287 0.12714 0.13764 Eigenvalues --- 0.15295 0.15702 0.15852 0.15983 0.16001 Eigenvalues --- 0.16005 0.16008 0.16018 0.16039 0.16183 Eigenvalues --- 0.16446 0.17601 0.20270 0.21457 0.22083 Eigenvalues --- 0.22929 0.23112 0.23303 0.23672 0.23846 Eigenvalues --- 0.24034 0.24243 0.24760 0.24934 0.24990 Eigenvalues --- 0.25011 0.25239 0.25613 0.26084 0.26127 Eigenvalues --- 0.26601 0.30751 0.32304 0.33730 0.34157 Eigenvalues --- 0.34274 0.34612 0.34850 0.35028 0.35087 Eigenvalues --- 0.35142 0.35181 0.35281 0.35477 0.35651 Eigenvalues --- 0.35871 0.36196 0.37011 0.38005 0.39704 Eigenvalues --- 0.40481 0.41426 0.41690 0.41938 0.42304 Eigenvalues --- 0.43507 0.44040 0.44646 0.45089 0.45470 Eigenvalues --- 0.45630 0.46410 0.46659 0.46779 0.48834 Eigenvalues --- 0.48920 0.50858 0.51124 0.51355 0.52393 Eigenvalues --- 0.53060 0.54319 0.55077 0.55329 0.56116 Eigenvalues --- 0.59041 0.65654 1.22507 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 20 19 18 17 16 15 14 13 12 11 RFO step: Lambda=-1.20036314D-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= 2.21323339D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003123 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 3.37747 -0.00000 0.00000 0.00000 0.00000 3.37747 R2 3.19542 -0.00000 0.00000 -0.00000 -0.00000 3.19542 R3 2.55074 0.00000 0.00000 0.00000 0.00000 2.55074 R4 2.59195 -0.00000 0.00000 0.00000 0.00000 2.59195 R5 1.82728 0.00000 0.00000 -0.00000 -0.00000 1.82728 R6 2.67764 0.00000 0.00000 0.00000 0.00000 2.67764 R7 2.57155 0.00000 0.00000 -0.00000 -0.00000 2.57155 R8 2.49834 0.00000 0.00000 0.00000 0.00000 2.49834 R9 2.57343 0.00000 0.00000 0.00000 0.00000 2.57343 R10 2.50374 -0.00000 0.00000 0.00000 0.00000 2.50374 R11 2.55219 -0.00000 0.00000 0.00000 0.00000 2.55219 R12 2.72648 0.00000 0.00000 0.00000 0.00000 2.72648 R13 2.53934 -0.00000 0.00000 -0.00000 -0.00000 2.53934 R14 2.53887 -0.00000 0.00000 0.00000 0.00000 2.53887 R15 2.20870 -0.00000 0.00000 0.00000 0.00000 2.20870 R16 2.04345 0.00000 0.00000 0.00000 0.00000 2.04345 R17 2.04133 0.00000 0.00000 -0.00000 -0.00000 2.04133 R18 2.93011 0.00000 0.00000 0.00000 0.00000 2.93011 R19 2.05679 0.00000 0.00000 0.00000 0.00000 2.05679 R20 2.06535 0.00000 0.00000 -0.00000 -0.00000 2.06535 R21 2.95024 -0.00000 0.00000 -0.00000 -0.00000 2.95024 R22 2.79047 0.00000 0.00000 0.00000 0.00000 2.79047 R23 2.63827 0.00000 0.00000 0.00000 0.00000 2.63827 R24 2.63516 0.00000 0.00000 0.00000 0.00000 2.63516 R25 2.62361 0.00000 0.00000 0.00000 0.00000 2.62361 R26 2.04693 0.00000 0.00000 0.00000 0.00000 2.04693 R27 2.63915 -0.00000 0.00000 0.00000 0.00000 2.63915 R28 2.60515 0.00000 0.00000 0.00000 0.00000 2.60515 R29 2.05769 0.00000 0.00000 0.00000 0.00000 2.05769 R30 2.58624 0.00000 0.00000 -0.00000 -0.00000 2.58624 R31 2.60891 0.00000 0.00000 0.00000 0.00000 2.60891 R32 2.05028 0.00000 0.00000 0.00000 0.00000 2.05028 R33 2.64910 0.00000 0.00000 0.00000 0.00000 2.64910 R34 2.04388 0.00000 0.00000 -0.00000 -0.00000 2.04388 R35 2.76926 -0.00000 0.00000 -0.00000 -0.00000 2.76926 R36 2.65088 -0.00000 0.00000 -0.00000 -0.00000 2.65088 R37 2.65194 -0.00000 0.00000 0.00000 0.00000 2.65194 R38 2.61652 0.00000 0.00000 0.00000 0.00000 2.61652 R39 2.05066 0.00000 0.00000 -0.00000 -0.00000 2.05066 R40 2.65207 -0.00000 0.00000 -0.00000 -0.00000 2.65207 R41 2.04922 0.00000 0.00000 0.00000 0.00000 2.04922 R42 2.65314 -0.00000 0.00000 0.00000 0.00000 2.65314 R43 2.69236 0.00000 0.00000 -0.00000 -0.00000 2.69236 R44 2.61525 0.00000 0.00000 -0.00000 -0.00000 2.61525 R45 2.04967 0.00000 0.00000 -0.00000 -0.00000 2.04967 R46 2.04928 0.00000 0.00000 -0.00000 -0.00000 2.04928 A1 1.54876 -0.00000 0.00000 -0.00000 -0.00000 1.54876 A2 1.89440 -0.00000 0.00000 0.00000 0.00000 1.89440 A3 1.78259 -0.00000 0.00000 -0.00000 -0.00000 1.78259 A4 1.77483 -0.00000 0.00000 0.00000 0.00000 1.77483 A5 1.91569 -0.00000 0.00000 -0.00000 -0.00000 1.91569 A6 2.10484 0.00000 0.00000 -0.00000 -0.00000 2.10484 A7 2.25471 0.00000 0.00000 0.00000 0.00000 2.25471 A8 1.95331 -0.00000 0.00000 0.00000 0.00000 1.95331 A9 2.02189 0.00000 0.00000 0.00000 0.00000 2.02189 A10 2.14687 -0.00000 0.00000 -0.00000 -0.00000 2.14687 A11 2.11438 0.00000 0.00000 0.00000 0.00000 2.11438 A12 1.92963 0.00000 0.00000 0.00000 0.00000 1.92963 A13 2.21842 0.00000 0.00000 0.00000 0.00000 2.21842 A14 2.13513 -0.00000 0.00000 -0.00000 -0.00000 2.13513 A15 1.94469 0.00000 0.00000 -0.00000 -0.00000 1.94469 A16 1.88143 -0.00000 0.00000 -0.00000 -0.00000 1.88143 A17 1.91182 -0.00000 0.00000 0.00000 0.00000 1.91182 A18 1.92755 -0.00000 0.00000 -0.00000 -0.00000 1.92755 A19 1.88611 0.00000 0.00000 0.00000 0.00000 1.88611 A20 1.91224 -0.00000 0.00000 0.00000 0.00000 1.91224 A21 1.81939 0.00000 0.00000 -0.00000 -0.00000 1.81939 A22 1.94194 -0.00000 0.00000 0.00000 0.00000 1.94194 A23 1.95842 -0.00000 0.00000 -0.00000 -0.00000 1.95842 A24 1.89880 -0.00000 0.00000 -0.00000 -0.00000 1.89880 A25 1.93358 -0.00000 0.00000 0.00000 0.00000 1.93358 A26 1.90962 0.00000 0.00000 0.00000 0.00000 1.90962 A27 2.09010 0.00000 0.00000 -0.00000 -0.00000 2.09010 A28 2.11988 0.00000 0.00000 0.00000 0.00000 2.11988 A29 2.06678 -0.00000 0.00000 -0.00000 -0.00000 2.06678 A30 2.07883 0.00000 0.00000 0.00000 0.00000 2.07883 A31 2.12452 0.00000 0.00000 -0.00000 -0.00000 2.12452 A32 2.07836 -0.00000 0.00000 0.00000 0.00000 2.07836 A33 2.06732 -0.00000 0.00000 0.00000 0.00000 2.06732 A34 2.08708 0.00000 0.00000 -0.00000 -0.00000 2.08708 A35 2.12808 0.00000 0.00000 -0.00000 -0.00000 2.12808 A36 2.05879 0.00000 0.00000 -0.00000 -0.00000 2.05879 A37 2.07248 0.00000 0.00000 -0.00000 -0.00000 2.07248 A38 2.15116 -0.00000 0.00000 0.00000 0.00000 2.15116 A39 2.10856 -0.00000 0.00000 0.00000 0.00000 2.10856 A40 2.05762 0.00000 0.00000 0.00000 0.00000 2.05762 A41 2.10054 -0.00000 0.00000 -0.00000 -0.00000 2.10054 A42 2.12330 0.00000 0.00000 0.00000 0.00000 2.12330 A43 2.23337 -0.00000 0.00000 -0.00000 -0.00000 2.23337 A44 2.04300 0.00000 0.00000 0.00000 0.00000 2.04300 A45 2.00659 -0.00000 0.00000 -0.00000 -0.00000 2.00659 A46 1.96694 0.00000 0.00000 -0.00000 -0.00000 1.96694 A47 2.18576 -0.00000 0.00000 -0.00000 -0.00000 2.18576 A48 2.12905 0.00000 0.00000 0.00000 0.00000 2.12905 A49 1.95202 0.00000 0.00000 0.00000 0.00000 1.95202 A50 2.09858 -0.00000 0.00000 -0.00000 -0.00000 2.09857 A51 2.23254 -0.00000 0.00000 0.00000 0.00000 2.23254 A52 2.00356 -0.00000 0.00000 -0.00000 -0.00000 2.00356 A53 2.09787 -0.00000 0.00000 -0.00000 -0.00000 2.09787 A54 2.18173 0.00000 0.00000 0.00000 0.00000 2.18173 A55 2.12023 -0.00000 0.00000 0.00000 0.00000 2.12023 A56 2.08582 0.00000 0.00000 -0.00000 -0.00000 2.08582 A57 2.07714 0.00000 0.00000 -0.00000 -0.00000 2.07714 A58 2.10743 -0.00000 0.00000 0.00000 0.00000 2.10743 A59 2.10319 -0.00000 0.00000 0.00000 0.00000 2.10319 A60 2.07256 0.00000 0.00000 -0.00000 -0.00000 2.07256 A61 2.09070 0.00000 0.00000 0.00000 0.00000 2.09070 A62 2.10110 -0.00000 0.00000 -0.00000 -0.00000 2.10110 A63 2.09139 0.00000 0.00000 0.00000 0.00000 2.09139 A64 2.09289 0.00000 0.00000 -0.00000 -0.00000 2.09289 A65 2.09407 0.00000 0.00000 0.00000 0.00000 2.09407 A66 2.09623 -0.00000 0.00000 -0.00000 -0.00000 2.09623 A67 2.09075 -0.00000 0.00000 -0.00000 -0.00000 2.09075 A68 2.09061 0.00000 0.00000 -0.00000 -0.00000 2.09061 A69 2.10182 0.00000 0.00000 0.00000 0.00000 2.10182 A70 2.10746 -0.00000 0.00000 0.00000 0.00000 2.10746 A71 2.07573 0.00000 0.00000 -0.00000 -0.00000 2.07573 A72 2.09999 -0.00000 0.00000 -0.00000 -0.00000 2.09999 A73 3.14126 0.00000 0.00000 0.00000 0.00000 3.14126 A74 3.14174 0.00000 0.00000 0.00000 0.00000 3.14174 D1 -0.01447 -0.00000 0.00000 -0.00000 -0.00000 -0.01447 D2 3.07017 -0.00000 0.00000 -0.00000 -0.00000 3.07016 D3 0.00522 0.00000 0.00000 0.00000 0.00000 0.00523 D4 3.13720 0.00000 0.00000 0.00001 0.00001 3.13720 D5 -2.98112 -0.00000 0.00000 -0.00002 -0.00002 -2.98114 D6 -0.93745 -0.00000 0.00000 -0.00002 -0.00002 -0.93747 D7 1.20870 -0.00000 0.00000 -0.00002 -0.00002 1.20868 D8 0.00344 -0.00000 0.00000 0.00000 0.00000 0.00344 D9 3.13479 -0.00000 0.00000 -0.00000 -0.00000 3.13479 D10 -0.01206 0.00000 0.00000 0.00001 0.00001 -0.01205 D11 3.13341 -0.00000 0.00000 -0.00000 -0.00000 3.13341 D12 -0.01347 0.00000 0.00000 0.00001 0.00001 -0.01346 D13 -3.03184 0.00000 0.00000 0.00000 0.00000 -3.03184 D14 0.00622 -0.00000 0.00000 -0.00001 -0.00001 0.00622 D15 -3.12534 -0.00000 0.00000 -0.00000 -0.00000 -3.12535 D16 0.01699 -0.00000 0.00000 -0.00001 -0.00001 0.01698 D17 -3.12826 -0.00000 0.00000 -0.00000 -0.00000 -3.12826 D18 3.02166 -0.00000 0.00000 -0.00000 -0.00000 3.02166 D19 -0.12358 0.00000 0.00000 0.00000 0.00000 -0.12358 D20 1.72417 0.00000 0.00000 0.00001 0.00001 1.72418 D21 -0.39344 0.00000 0.00000 0.00002 0.00002 -0.39343 D22 -2.47300 0.00000 0.00000 0.00002 0.00002 -2.47298 D23 -1.26763 0.00000 0.00000 0.00001 0.00001 -1.26763 D24 2.89794 0.00000 0.00000 0.00001 0.00001 2.89795 D25 0.81839 0.00000 0.00000 0.00001 0.00001 0.81839 D26 0.01989 0.00000 0.00000 0.00000 0.00000 0.01989 D27 -3.06685 0.00000 0.00000 0.00000 0.00000 -3.06685 D28 -0.01621 -0.00000 0.00000 0.00000 0.00000 -0.01621 D29 3.13160 -0.00000 0.00000 -0.00000 -0.00000 3.13160 D30 1.18788 0.00000 0.00000 0.00000 0.00000 1.18788 D31 -0.88544 0.00000 0.00000 0.00000 0.00000 -0.88544 D32 -2.98528 -0.00000 0.00000 0.00000 0.00000 -2.98527 D33 -3.00478 0.00000 0.00000 -0.00000 -0.00000 -3.00478 D34 1.20508 0.00000 0.00000 -0.00000 -0.00000 1.20508 D35 -0.89475 -0.00000 0.00000 -0.00000 -0.00000 -0.89476 D36 -0.91333 0.00000 0.00000 -0.00000 -0.00000 -0.91333 D37 -2.98665 0.00000 0.00000 -0.00000 -0.00000 -2.98665 D38 1.19670 -0.00000 0.00000 -0.00000 -0.00000 1.19670 D39 -0.08573 -0.00000 0.00000 0.00000 0.00000 -0.08573 D40 -3.10386 -0.00000 0.00000 0.00000 0.00000 -3.10386 D41 1.90897 0.00000 0.00000 0.00000 0.00000 1.90897 D42 -1.10917 0.00000 0.00000 -0.00000 -0.00000 -1.10917 D43 -2.25964 -0.00000 0.00000 0.00000 0.00000 -2.25963 D44 1.00542 -0.00000 0.00000 -0.00000 -0.00000 1.00542 D45 0.20899 0.00000 0.00000 0.00002 0.00002 0.20901 D46 -2.95688 0.00000 0.00000 0.00001 0.00001 -2.95687 D47 -1.81655 0.00000 0.00000 0.00002 0.00002 -1.81653 D48 1.30077 0.00000 0.00000 0.00001 0.00001 1.30078 D49 2.37326 0.00000 0.00000 0.00002 0.00002 2.37327 D50 -0.79262 0.00000 0.00000 0.00001 0.00001 -0.79260 D51 -3.03945 -0.00000 0.00000 -0.00000 -0.00000 -3.03945 D52 0.04332 -0.00000 0.00000 0.00000 0.00000 0.04332 D53 -0.01758 0.00000 0.00000 0.00000 0.00000 -0.01758 D54 3.06519 0.00000 0.00000 0.00000 0.00000 3.06519 D55 -0.00992 -0.00000 0.00000 -0.00000 -0.00000 -0.00993 D56 3.06885 0.00000 0.00000 -0.00000 -0.00000 3.06885 D57 -3.02965 -0.00000 0.00000 -0.00000 -0.00000 -3.02966 D58 0.04912 -0.00000 0.00000 -0.00000 -0.00000 0.04912 D59 -3.13886 -0.00000 0.00000 0.00000 0.00000 -3.13886 D60 -0.03775 0.00000 0.00000 0.00000 0.00000 -0.03775 D61 0.05998 -0.00000 0.00000 -0.00000 -0.00000 0.05998 D62 -3.12210 -0.00000 0.00000 -0.00000 -0.00000 -3.12210 D63 -3.12092 -0.00000 0.00000 -0.00000 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0.05964 D82 -3.08465 -0.00000 0.00000 -0.00006 -0.00006 -3.08471 D83 3.14051 -0.00000 0.00000 -0.00000 -0.00000 3.14051 D84 0.00436 -0.00000 0.00000 -0.00000 -0.00000 0.00435 D85 0.00166 -0.00000 0.00000 -0.00000 -0.00000 0.00166 D86 -3.13449 -0.00000 0.00000 -0.00001 -0.00001 -3.13450 D87 -3.14061 0.00000 0.00000 0.00000 0.00000 -3.14061 D88 0.00126 -0.00000 0.00000 -0.00000 -0.00000 0.00126 D89 -0.00170 0.00000 0.00000 0.00000 0.00000 -0.00170 D90 3.14016 0.00000 0.00000 0.00000 0.00000 3.14016 D91 -0.00067 0.00000 0.00000 0.00000 0.00000 -0.00067 D92 -3.14025 0.00000 0.00000 -0.00000 -0.00000 -3.14026 D93 3.13558 0.00000 0.00000 0.00000 0.00000 3.13559 D94 -0.00401 0.00000 0.00000 0.00000 0.00000 -0.00400 D95 -0.00031 0.00000 0.00000 0.00000 0.00000 -0.00031 D96 -3.14055 0.00000 0.00000 -0.00000 -0.00000 -3.14055 D97 3.13929 0.00000 0.00000 0.00000 0.00000 3.13929 D98 -0.00095 0.00000 0.00000 0.00000 0.00000 -0.00095 D99 0.00027 -0.00000 0.00000 -0.00000 -0.00000 0.00027 D100 -3.14128 -0.00000 0.00000 0.00000 0.00000 -3.14128 D101 3.14051 -0.00000 0.00000 0.00000 0.00000 3.14051 D102 -0.00105 0.00000 0.00000 0.00000 0.00000 -0.00105 D103 0.00075 -0.00000 0.00000 -0.00000 -0.00000 0.00075 D104 -3.14112 0.00000 0.00000 -0.00000 -0.00000 -3.14112 D105 -3.14088 -0.00000 0.00000 -0.00000 -0.00000 -3.14088 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 0.000181 0.000006 NO RMS Displacement 0.000031 0.000004 NO Predicted change in Energy=-3.627415D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.180327 5.356042 7.776279 2 9 0 0.038899 7.366191 1.074217 3 9 0 2.832589 10.168410 4.824943 4 8 0 2.571666 5.935419 5.053353 5 1 0 1.621691 5.755017 5.050574 6 7 0 4.941635 6.171169 1.646365 7 7 0 4.795595 8.216447 2.633649 8 7 0 4.642103 7.222542 3.551849 9 7 0 1.775815 7.736498 8.787857 10 7 0 0.075869 9.100508 16.077798 11 6 0 4.975284 7.525448 1.517562 12 6 0 4.720124 6.020543 2.941010 13 6 0 4.282907 7.530878 4.914768 14 6 0 2.764138 7.335306 5.158260 15 6 0 1.974462 8.100073 4.049705 16 6 0 1.292428 7.382892 3.065016 17 6 0 0.697609 8.072565 2.017130 18 6 0 0.723087 9.466874 1.941724 19 6 0 1.426420 10.153697 2.908208 20 6 0 2.049102 9.487262 3.928573 21 6 0 2.374975 7.854362 6.484775 22 6 0 2.090517 7.134915 7.628222 23 6 0 1.808631 5.511394 9.418535 24 6 0 1.628259 6.851601 9.787964 25 6 0 1.295854 7.313945 11.138233 26 6 0 1.197019 6.420217 12.214933 27 6 0 0.883225 6.873854 13.484925 28 6 0 0.661656 8.242662 13.701382 29 6 0 0.759291 9.145636 12.630741 30 6 0 1.073601 8.680787 11.365678 31 6 0 0.339775 8.714101 15.006761 32 1 0 5.146515 8.023247 0.573003 33 1 0 4.613230 5.090524 3.480009 34 1 0 1.260758 6.300169 3.067941 35 1 0 0.159063 9.958905 1.150868 36 1 0 2.321327 8.932209 6.596630 37 1 0 1.727337 4.632831 10.044092 38 1 0 1.370509 5.359173 12.067770 39 1 0 0.809563 6.177928 14.313285 40 1 0 0.587912 10.203114 12.800481 41 1 0 1.151661 9.370702 10.532659 42 1 0 4.569216 8.562846 5.108939 43 1 0 4.823357 6.867093 5.594333 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.317380 0.000000 3 F 5.682844 5.452072 0.000000 4 O 2.811255 4.929051 4.247171 0.000000 5 H 2.810823 4.573022 4.582054 0.966957 0.000000 6 N 6.772378 5.078608 5.525339 4.156909 4.773244 7 N 6.439580 5.077492 3.530626 4.000489 4.687626 8 N 5.233543 5.229607 3.684188 2.863199 3.677322 9 N 2.617917 7.915444 4.768192 4.221822 4.232883 10 N 9.346924 15.103532 11.634718 11.738194 11.626760 11 C 7.189552 4.958812 4.745014 4.561511 5.182971 12 C 5.501996 5.216278 4.931206 3.014151 3.757799 13 C 4.164012 5.726130 3.011322 2.343723 3.202218 14 C 3.333519 4.909917 2.853465 1.416945 1.952971 15 C 4.632434 3.624709 2.369683 2.459611 2.573999 16 C 5.205044 2.352636 3.637108 2.772203 2.588596 17 C 6.538023 1.349796 4.102990 4.159102 3.927688 18 C 7.284540 2.373510 3.640756 5.056743 4.924461 19 C 6.876335 3.613714 2.377268 4.868994 4.896554 20 C 5.647038 4.084998 1.371602 3.762152 3.920614 21 C 2.819127 5.913519 2.884314 2.402083 2.651720 22 C 1.787282 6.871508 4.196563 2.881015 2.961113 23 C 1.690946 8.729254 6.620980 4.451611 4.378742 24 C 2.566779 8.872444 6.089599 4.913853 4.862654 25 C 3.989789 10.142342 7.096983 6.368187 6.292537 26 C 4.669156 11.240626 8.446064 7.308415 7.207696 27 C 6.047715 12.449135 9.468337 8.650023 8.540223 28 C 6.763563 12.672858 9.338770 9.152045 9.052432 29 C 6.320298 11.714890 8.140953 8.426566 8.348590 30 C 5.016230 10.426551 6.934571 7.044622 6.981481 31 C 8.181935 14.000828 10.582937 10.572263 10.465426 32 H 8.234041 5.174039 5.294805 5.573365 6.133343 33 H 4.944436 5.647212 5.546571 2.712423 3.443476 34 H 4.889318 2.569880 4.530011 2.406944 2.087653 35 H 8.316726 2.596629 4.548677 6.102334 5.917741 36 H 3.768345 6.177292 2.220013 3.380107 3.601990 37 H 2.423058 9.527893 7.687895 5.226577 5.119149 38 H 4.367232 11.254312 8.816178 7.139810 7.032839 39 H 6.729557 13.314610 10.490244 9.429219 9.307858 40 H 7.160482 12.077037 8.285469 9.064574 8.995295 41 H 4.977277 9.732340 6.003323 6.621207 6.583872 42 H 4.806775 6.183425 2.382092 3.301010 4.071267 43 H 3.745634 6.600878 3.931134 2.496155 3.432646 6 7 8 9 10 6 N 0.000000 7 N 2.275790 0.000000 8 N 2.196810 1.361800 0.000000 9 N 7.967031 6.871950 5.991288 0.000000 10 N 15.508803 14.275942 13.463901 7.608783 0.000000 11 C 1.360806 1.324922 2.083528 7.945963 15.442978 12 C 1.322067 2.218594 1.350560 6.767501 14.269915 13 C 3.600721 2.436465 1.442789 4.618290 12.032296 14 C 4.293031 3.358108 2.473868 3.783082 11.383279 15 C 4.277947 3.158726 2.852057 4.756231 12.218042 16 C 4.098482 3.626716 3.388664 5.754094 13.181909 17 C 4.665247 4.146600 4.317052 6.864270 14.111896 18 C 5.361442 4.315976 4.794603 7.139465 14.155624 19 C 5.459809 3.896109 4.398473 6.366725 13.280485 20 C 4.956984 3.291660 3.463312 5.172281 12.314499 21 C 5.729843 4.563078 3.760468 2.382660 9.943081 22 C 6.696290 5.782121 4.809895 1.343760 8.906048 23 C 8.405811 7.891384 6.736067 2.312989 7.760798 24 C 8.816297 7.942232 6.936136 1.343514 6.857806 25 C 10.231971 9.240706 8.292102 2.435813 5.392538 26 C 11.215116 10.391208 9.357423 3.716511 4.833493 27 C 12.534590 11.612897 10.626228 4.858325 3.511809 28 C 12.958887 11.814604 10.949777 5.063624 2.593530 29 C 12.124190 10.821136 10.059861 4.217434 3.514443 30 C 10.757552 9.503536 8.713014 2.833717 4.834843 31 C 14.357708 13.160391 12.326791 6.456987 1.168793 32 H 2.150412 2.099221 3.125553 8.884124 16.348413 33 H 2.153577 3.243605 2.133423 6.574598 13.977549 34 H 3.947958 4.044231 3.538140 5.919946 13.360473 35 H 6.120904 5.170323 5.774950 8.116438 14.951823 36 H 6.244556 4.726472 4.192809 2.555148 9.744894 37 H 9.122500 8.784713 7.573089 3.348616 7.687203 38 H 11.046174 10.435415 9.311089 4.071091 5.635069 39 H 13.323848 12.508314 11.471185 5.821782 3.491888 40 H 12.634310 11.181052 10.528887 4.857619 3.495531 41 H 10.176795 8.775245 8.095029 2.470734 5.654989 42 H 4.224717 2.509642 2.055786 4.692588 11.865712 43 H 4.010580 3.253794 2.081090 4.499108 11.723047 11 12 13 14 15 11 C 0.000000 12 C 2.087115 0.000000 13 C 3.467049 2.523488 0.000000 14 C 4.263801 3.235843 1.550547 0.000000 15 C 3.968233 3.618330 2.530066 1.561201 0.000000 16 C 3.997295 3.690592 3.519438 2.559270 1.396112 17 C 4.341360 4.609227 4.641561 3.831551 2.400514 18 C 4.693637 5.371413 5.025872 4.365269 2.806718 19 C 4.629906 5.285123 4.366346 3.846498 2.412620 20 C 4.268984 4.486399 3.128881 2.579596 1.394467 21 C 5.616315 4.628270 2.491940 1.476655 2.479990 22 C 6.768646 5.488772 3.510868 2.568002 3.708205 23 C 8.746970 7.119997 5.521256 4.731765 5.962642 24 C 8.947413 7.558509 5.590761 4.791488 5.882700 25 C 10.302440 8.977360 6.906596 6.157629 7.164199 26 C 11.398710 9.928629 8.003042 7.286281 8.372412 27 C 12.664410 11.252736 9.243219 8.548925 9.576940 28 C 12.944777 11.713009 9.530198 8.844697 9.741595 29 C 11.995931 10.924527 8.634787 7.945734 8.729491 30 C 10.655672 9.557670 7.296312 6.572692 7.394068 31 C 14.312908 13.115832 10.899386 10.235799 11.095328 32 H 1.081348 3.130509 4.454118 5.212826 4.706939 33 H 3.148196 1.080223 2.850083 3.357783 4.042899 34 H 4.207456 3.472969 3.749506 2.775084 2.170918 35 H 5.408527 6.286381 6.088378 5.452419 3.892838 36 H 5.900796 5.253150 2.939418 2.194331 2.701776 37 H 9.571735 7.831749 6.421805 5.678881 6.929323 38 H 11.357555 9.744490 8.022705 7.320426 8.495097 39 H 13.524037 12.026882 10.110722 9.432623 10.506794 40 H 12.398516 11.479471 9.109242 8.447712 9.106118 41 H 9.964790 9.032753 6.689570 5.968844 6.657342 42 H 3.760196 3.344547 1.088408 2.183483 2.840579 43 H 4.132381 2.787010 1.092934 2.156332 3.467322 16 17 18 19 20 16 C 0.000000 17 C 1.388353 0.000000 18 C 2.434937 1.396579 0.000000 19 C 2.778471 2.378297 1.378584 0.000000 20 C 2.397219 2.735237 2.388787 1.368581 0.000000 21 C 3.617864 4.777135 5.095904 4.356435 3.050692 22 C 4.639104 5.856939 6.296361 5.642038 4.384365 23 C 6.643506 7.910421 8.528008 8.005086 6.782701 24 C 6.752265 7.921030 8.320004 7.633846 6.438655 25 C 8.073512 9.172128 9.462502 8.707155 7.567687 26 C 9.200915 10.342865 10.725929 10.030285 8.876743 27 C 10.440357 11.531768 11.831943 11.086900 9.975621 28 C 10.689685 11.685546 11.823368 10.987698 9.948961 29 C 9.741386 10.667897 10.693904 9.797391 8.803865 30 C 8.404369 9.375855 9.463176 8.592016 7.544040 31 C 12.053420 13.010385 13.092317 12.232260 11.235916 32 H 4.634023 4.677681 4.850172 4.881711 4.795535 33 H 4.056463 5.134653 6.054087 6.009861 5.109526 34 H 1.083190 2.136055 3.403745 3.860393 3.394074 35 H 3.403575 2.144463 1.088885 2.175404 3.392690 36 H 3.991405 4.934295 4.950595 3.987147 2.738744 37 H 7.513952 8.793419 9.488143 9.027256 7.814640 38 H 9.227736 10.432193 10.946651 10.338673 9.151401 39 H 11.322926 12.441769 12.801569 12.093925 10.969521 40 H 10.160181 10.992358 10.884527 9.927870 9.019882 41 H 7.728965 8.625866 8.602156 7.669474 6.665804 42 H 4.038224 4.978856 5.063717 4.153456 2.932368 43 H 4.373894 5.592078 6.075576 5.436563 4.163716 21 22 23 24 25 21 C 0.000000 22 C 1.380577 0.000000 23 C 3.796998 2.433208 0.000000 24 C 3.531880 2.226754 1.401844 0.000000 25 C 4.807414 3.603293 2.543519 1.465429 0.000000 26 C 6.023211 4.727267 3.003310 2.502447 1.402783 27 C 7.224182 5.985538 4.387277 3.771351 2.422995 28 C 7.427359 6.336562 5.207509 4.264295 2.799009 29 C 6.484653 5.553409 4.962569 3.754875 2.422926 30 C 5.118571 4.170422 3.791660 2.478457 1.403348 31 C 8.803717 7.746080 6.606295 5.689019 4.223745 32 H 6.531386 7.739791 9.782347 9.933095 11.267421 33 H 4.655878 5.267949 6.580957 7.197342 8.636954 34 H 3.915578 4.709720 6.422801 6.752617 8.133793 35 H 6.147351 7.325404 9.531828 9.295875 10.394016 36 H 1.084962 2.085119 4.464076 3.872194 4.929151 37 H 4.844217 3.496963 1.081575 2.235701 2.927746 38 H 6.197157 4.835417 2.689529 2.737023 2.165814 39 H 8.157605 6.873626 5.039939 4.647863 3.407047 40 H 6.971253 6.198704 5.911002 4.624956 3.407572 41 H 4.492344 3.783642 4.070275 2.669754 2.148897 42 H 2.685064 3.811788 5.958591 5.785401 6.973309 43 H 2.786066 3.417141 5.054802 5.272138 6.586182 26 27 28 29 30 26 C 0.000000 27 C 1.384605 0.000000 28 C 2.411938 1.403418 0.000000 29 C 2.791489 2.430223 1.403983 0.000000 30 C 2.417983 2.791497 2.411880 1.383929 0.000000 31 C 3.713633 2.449047 1.424737 2.451058 3.714444 32 H 12.397692 13.646042 13.875029 12.880082 11.554342 33 H 9.472987 10.825503 11.402954 10.725328 9.359633 34 H 9.148002 10.439597 10.826000 9.989759 8.634513 35 H 11.662470 12.734634 12.677283 11.524285 10.335004 36 H 6.256157 7.331682 7.328539 6.236666 4.935976 37 H 2.861563 4.192141 5.248079 5.290868 4.308122 38 H 1.085160 2.130735 3.389052 3.876575 3.407963 39 H 2.147535 1.084399 2.158571 3.411858 3.875875 40 H 3.876104 3.411692 2.158804 1.084639 2.147564 41 H 3.396684 3.875845 3.399027 2.146288 1.084434 42 H 8.152161 9.305716 9.444661 8.451786 7.167986 43 H 7.561903 8.819644 9.216084 8.439161 7.117485 31 32 33 34 35 31 C 0.000000 32 H 15.228768 0.000000 33 H 12.816346 4.163645 0.000000 34 H 12.215183 4.928774 3.587771 0.000000 35 H 13.912870 5.381020 6.997545 4.274957 0.000000 36 H 8.643172 6.715056 5.452034 4.528144 5.948598 37 H 6.573445 10.624840 7.185056 7.187795 10.484082 38 H 4.577731 12.388913 9.183520 9.049555 11.908144 39 H 2.670914 14.526173 11.533004 11.255056 13.710148 40 H 2.673275 13.230415 11.367187 10.507523 11.660061 41 H 4.594330 10.815232 8.946634 8.072304 9.452473 42 H 10.764661 4.604254 3.835670 4.497919 6.088084 43 H 10.588095 5.162836 2.769605 4.404108 7.145581 36 37 38 39 40 36 H 0.000000 37 H 5.542785 0.000000 38 H 6.603334 2.179489 0.000000 39 H 8.331762 4.632024 2.455068 0.000000 40 H 6.565645 6.318547 4.961158 4.305790 0.000000 41 H 4.129494 4.797658 4.300794 4.960239 2.480673 42 H 2.720783 6.919323 8.301842 10.224618 8.814822 43 H 3.395506 5.863244 7.490085 9.623182 8.999812 41 42 43 41 H 0.000000 42 H 6.461351 0.000000 43 H 6.643530 1.782070 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): 0.3451349 0.0570198 0.0542902 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 2809.4971419552 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ 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-31113.chk" B after Tr= 0.000049 -0.000025 0.000011 Rot= 1.000000 0.000000 -0.000000 -0.000002 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37086768. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1101. Iteration 1 A*A^-1 deviation from orthogonality is 1.97D-15 for 3180 2988. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1101. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3460 1185. Error on total polarization charges = 0.00899 SCF Done: E(RM06L) = -1754.61474981 A.U. after 5 cycles NFock= 5 Conv=0.59D-08 -V/T= 2.0065 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000825 0.000000298 0.000000655 2 9 0.000001964 -0.000000954 -0.000000713 3 9 0.000001162 -0.000000941 -0.000000740 4 8 0.000000491 -0.000000862 0.000000417 5 1 -0.000000102 -0.000000298 0.000000338 6 7 0.000001616 -0.000002098 0.000001167 7 7 0.000001096 -0.000001669 0.000000588 8 7 0.000001754 -0.000001734 0.000000746 9 7 -0.000000550 0.000000592 -0.000000220 10 7 -0.000002765 0.000002797 -0.000001218 11 6 0.000002076 -0.000002016 0.000001312 12 6 0.000000405 -0.000001437 0.000001386 13 6 0.000000456 -0.000001190 0.000001022 14 6 0.000000360 0.000000011 -0.000000117 15 6 0.000001351 -0.000001115 -0.000000071 16 6 0.000001386 -0.000000655 -0.000000195 17 6 0.000001824 -0.000000602 -0.000000507 18 6 0.000002253 -0.000001127 -0.000000930 19 6 0.000001879 -0.000000725 -0.000001126 20 6 0.000001890 -0.000000429 -0.000000005 21 6 0.000000261 -0.000000256 0.000000020 22 6 -0.000000412 0.000000127 0.000000239 23 6 -0.000001451 0.000000656 0.000000072 24 6 -0.000001187 0.000000927 0.000000282 25 6 -0.000001499 0.000001403 -0.000000396 26 6 -0.000002175 0.000001640 0.000000024 27 6 -0.000002460 0.000002090 -0.000000348 28 6 -0.000002140 0.000002007 -0.000000893 29 6 -0.000001597 0.000001721 -0.000000787 30 6 -0.000001220 0.000001231 -0.000000694 31 6 -0.000002569 0.000002617 -0.000000634 32 1 0.000002357 -0.000002374 0.000000835 33 1 0.000000505 -0.000001596 0.000001528 34 1 0.000000940 -0.000000804 -0.000000061 35 1 0.000002620 -0.000000824 -0.000001332 36 1 0.000000346 -0.000000054 -0.000000214 37 1 -0.000001859 0.000000836 0.000000655 38 1 -0.000002361 0.000001416 0.000000258 39 1 -0.000002939 0.000002146 -0.000000051 40 1 -0.000001380 0.000001963 -0.000001187 41 1 -0.000000795 0.000001243 -0.000000825 42 1 0.000000869 -0.000000931 0.000000590 43 1 0.000000422 -0.000001027 0.000001129 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002939 RMS 0.000001303 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000467 RMS 0.000000084 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= 6.09D-11 DEPred=-3.63D-11 R=-1.68D+00 Trust test=-1.68D+00 RLast= 1.38D-04 DXMaxT set to 8.91D-02 ITU= -1 0 0 -1 0 0 0 0 0 0 0 0 1 1 1 0 1 0 -1 1 ITU= 0 Eigenvalues --- 0.00209 0.00487 0.00635 0.00956 0.01133 Eigenvalues --- 0.01261 0.01516 0.01573 0.01650 0.01796 Eigenvalues --- 0.01804 0.01830 0.01991 0.02040 0.02045 Eigenvalues --- 0.02074 0.02114 0.02121 0.02127 0.02170 Eigenvalues --- 0.02173 0.02192 0.02206 0.02212 0.02235 Eigenvalues --- 0.02259 0.02288 0.02350 0.02439 0.02462 Eigenvalues --- 0.02462 0.02796 0.03576 0.04555 0.05178 Eigenvalues --- 0.05536 0.06501 0.06988 0.07133 0.07547 Eigenvalues --- 0.08481 0.08513 0.09258 0.12715 0.13790 Eigenvalues --- 0.15297 0.15589 0.15856 0.15983 0.16000 Eigenvalues --- 0.16002 0.16007 0.16015 0.16040 0.16174 Eigenvalues --- 0.16373 0.17667 0.20234 0.21156 0.22077 Eigenvalues --- 0.22924 0.23074 0.23297 0.23659 0.23841 Eigenvalues --- 0.24028 0.24261 0.24799 0.24876 0.24988 Eigenvalues --- 0.25000 0.25318 0.25490 0.26064 0.26087 Eigenvalues --- 0.26629 0.30778 0.32169 0.33680 0.34118 Eigenvalues --- 0.34229 0.34612 0.34849 0.35029 0.35094 Eigenvalues --- 0.35143 0.35187 0.35283 0.35477 0.35647 Eigenvalues --- 0.35865 0.36198 0.36740 0.37831 0.39828 Eigenvalues --- 0.40470 0.41427 0.41607 0.41937 0.42307 Eigenvalues --- 0.43468 0.44217 0.44564 0.44936 0.45397 Eigenvalues --- 0.45649 0.46420 0.46666 0.46767 0.48861 Eigenvalues --- 0.48896 0.50926 0.51123 0.51371 0.52411 Eigenvalues --- 0.53082 0.54321 0.55032 0.55420 0.56121 Eigenvalues --- 0.58951 0.65703 1.22519 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 21 20 19 18 17 16 15 14 13 12 RFO step: Lambda=-8.12003091D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.08700465D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001077 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 3.37747 -0.00000 0.00000 0.00000 0.00000 3.37747 R2 3.19542 -0.00000 0.00000 -0.00000 -0.00000 3.19542 R3 2.55074 0.00000 0.00000 -0.00000 -0.00000 2.55074 R4 2.59195 -0.00000 0.00000 -0.00000 -0.00000 2.59195 R5 1.82728 0.00000 0.00000 0.00000 0.00000 1.82729 R6 2.67764 0.00000 0.00000 0.00000 0.00000 2.67764 R7 2.57155 0.00000 0.00000 0.00000 0.00000 2.57155 R8 2.49834 0.00000 0.00000 0.00000 0.00000 2.49834 R9 2.57343 0.00000 0.00000 0.00000 0.00000 2.57343 R10 2.50374 -0.00000 0.00000 -0.00000 -0.00000 2.50374 R11 2.55219 -0.00000 0.00000 -0.00000 -0.00000 2.55219 R12 2.72648 0.00000 0.00000 0.00000 0.00000 2.72648 R13 2.53934 -0.00000 0.00000 -0.00000 -0.00000 2.53934 R14 2.53887 0.00000 0.00000 0.00000 0.00000 2.53887 R15 2.20870 -0.00000 0.00000 -0.00000 -0.00000 2.20870 R16 2.04345 0.00000 0.00000 0.00000 0.00000 2.04345 R17 2.04133 0.00000 0.00000 0.00000 0.00000 2.04133 R18 2.93011 -0.00000 0.00000 -0.00000 -0.00000 2.93011 R19 2.05679 0.00000 0.00000 0.00000 0.00000 2.05679 R20 2.06535 0.00000 0.00000 0.00000 0.00000 2.06535 R21 2.95024 -0.00000 0.00000 -0.00000 -0.00000 2.95024 R22 2.79047 0.00000 0.00000 0.00000 0.00000 2.79047 R23 2.63827 -0.00000 0.00000 -0.00000 -0.00000 2.63827 R24 2.63516 0.00000 0.00000 0.00000 0.00000 2.63516 R25 2.62361 0.00000 0.00000 -0.00000 -0.00000 2.62361 R26 2.04693 0.00000 0.00000 0.00000 0.00000 2.04693 R27 2.63915 -0.00000 0.00000 -0.00000 -0.00000 2.63915 R28 2.60515 -0.00000 0.00000 -0.00000 -0.00000 2.60515 R29 2.05769 0.00000 0.00000 0.00000 0.00000 2.05770 R30 2.58624 0.00000 0.00000 0.00000 0.00000 2.58624 R31 2.60891 0.00000 0.00000 0.00000 0.00000 2.60891 R32 2.05028 0.00000 0.00000 0.00000 0.00000 2.05028 R33 2.64910 0.00000 0.00000 0.00000 0.00000 2.64910 R34 2.04388 0.00000 0.00000 0.00000 0.00000 2.04388 R35 2.76926 -0.00000 0.00000 -0.00000 -0.00000 2.76926 R36 2.65088 0.00000 0.00000 0.00000 0.00000 2.65088 R37 2.65194 -0.00000 0.00000 -0.00000 -0.00000 2.65194 R38 2.61652 -0.00000 0.00000 0.00000 0.00000 2.61652 R39 2.05066 0.00000 0.00000 0.00000 0.00000 2.05066 R40 2.65207 -0.00000 0.00000 -0.00000 -0.00000 2.65207 R41 2.04922 0.00000 0.00000 0.00000 0.00000 2.04922 R42 2.65314 -0.00000 0.00000 -0.00000 -0.00000 2.65314 R43 2.69236 0.00000 0.00000 0.00000 0.00000 2.69236 R44 2.61525 0.00000 0.00000 0.00000 0.00000 2.61525 R45 2.04967 0.00000 0.00000 0.00000 0.00000 2.04967 R46 2.04928 0.00000 0.00000 0.00000 0.00000 2.04928 A1 1.54876 -0.00000 0.00000 0.00000 0.00000 1.54876 A2 1.89440 -0.00000 0.00000 -0.00000 -0.00000 1.89440 A3 1.78259 -0.00000 0.00000 -0.00000 -0.00000 1.78259 A4 1.77483 -0.00000 0.00000 -0.00000 -0.00000 1.77483 A5 1.91569 0.00000 0.00000 -0.00000 -0.00000 1.91569 A6 2.10484 0.00000 0.00000 -0.00000 -0.00000 2.10484 A7 2.25471 -0.00000 0.00000 -0.00000 -0.00000 2.25471 A8 1.95331 -0.00000 0.00000 0.00000 0.00000 1.95331 A9 2.02189 0.00000 0.00000 0.00000 0.00000 2.02189 A10 2.14687 -0.00000 0.00000 -0.00000 -0.00000 2.14687 A11 2.11438 0.00000 0.00000 0.00000 0.00000 2.11438 A12 1.92963 -0.00000 0.00000 -0.00000 -0.00000 1.92963 A13 2.21842 0.00000 0.00000 0.00000 0.00000 2.21842 A14 2.13513 0.00000 0.00000 -0.00000 -0.00000 2.13513 A15 1.94469 -0.00000 0.00000 -0.00000 -0.00000 1.94469 A16 1.88143 0.00000 0.00000 -0.00000 -0.00000 1.88143 A17 1.91182 -0.00000 0.00000 0.00000 0.00000 1.91182 A18 1.92755 0.00000 0.00000 -0.00000 -0.00000 1.92755 A19 1.88611 0.00000 0.00000 0.00000 0.00000 1.88611 A20 1.91224 -0.00000 0.00000 -0.00000 -0.00000 1.91224 A21 1.81939 0.00000 0.00000 -0.00000 -0.00000 1.81939 A22 1.94194 -0.00000 0.00000 -0.00000 -0.00000 1.94194 A23 1.95842 -0.00000 0.00000 0.00000 0.00000 1.95842 A24 1.89880 -0.00000 0.00000 -0.00000 -0.00000 1.89880 A25 1.93358 -0.00000 0.00000 -0.00000 -0.00000 1.93358 A26 1.90962 0.00000 0.00000 0.00000 0.00000 1.90962 A27 2.09010 0.00000 0.00000 0.00000 0.00000 2.09010 A28 2.11988 -0.00000 0.00000 -0.00000 -0.00000 2.11988 A29 2.06678 -0.00000 0.00000 -0.00000 -0.00000 2.06678 A30 2.07883 -0.00000 0.00000 0.00000 0.00000 2.07883 A31 2.12452 0.00000 0.00000 -0.00000 -0.00000 2.12452 A32 2.07836 -0.00000 0.00000 -0.00000 -0.00000 2.07836 A33 2.06732 -0.00000 0.00000 -0.00000 -0.00000 2.06732 A34 2.08708 -0.00000 0.00000 0.00000 0.00000 2.08708 A35 2.12808 0.00000 0.00000 0.00000 0.00000 2.12808 A36 2.05879 0.00000 0.00000 -0.00000 -0.00000 2.05879 A37 2.07248 0.00000 0.00000 0.00000 0.00000 2.07248 A38 2.15116 -0.00000 0.00000 0.00000 0.00000 2.15116 A39 2.10856 -0.00000 0.00000 0.00000 0.00000 2.10856 A40 2.05762 0.00000 0.00000 -0.00000 -0.00000 2.05762 A41 2.10054 0.00000 0.00000 0.00000 0.00000 2.10054 A42 2.12330 -0.00000 0.00000 0.00000 0.00000 2.12330 A43 2.23337 -0.00000 0.00000 -0.00000 -0.00000 2.23337 A44 2.04300 0.00000 0.00000 0.00000 0.00000 2.04300 A45 2.00659 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0.00000 2.09139 A64 2.09289 0.00000 0.00000 0.00000 0.00000 2.09289 A65 2.09407 0.00000 0.00000 -0.00000 -0.00000 2.09407 A66 2.09623 -0.00000 0.00000 0.00000 0.00000 2.09623 A67 2.09075 0.00000 0.00000 -0.00000 -0.00000 2.09075 A68 2.09061 -0.00000 0.00000 -0.00000 -0.00000 2.09061 A69 2.10182 0.00000 0.00000 0.00000 0.00000 2.10182 A70 2.10746 -0.00000 0.00000 0.00000 0.00000 2.10746 A71 2.07573 0.00000 0.00000 0.00000 0.00000 2.07573 A72 2.09999 -0.00000 0.00000 -0.00000 -0.00000 2.09999 A73 3.14126 0.00000 0.00000 -0.00000 -0.00000 3.14126 A74 3.14174 -0.00000 0.00000 -0.00000 -0.00000 3.14174 D1 -0.01447 0.00000 0.00000 0.00000 0.00000 -0.01447 D2 3.07016 0.00000 0.00000 0.00000 0.00000 3.07017 D3 0.00523 -0.00000 0.00000 -0.00000 -0.00000 0.00522 D4 3.13720 -0.00000 0.00000 -0.00000 -0.00000 3.13720 D5 -2.98114 -0.00000 0.00000 -0.00001 -0.00001 -2.98115 D6 -0.93747 -0.00000 0.00000 -0.00001 -0.00001 -0.93748 D7 1.20868 0.00000 0.00000 -0.00001 -0.00001 1.20868 D8 0.00344 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D63 -3.12092 0.00000 0.00000 0.00000 0.00000 -3.12092 D64 0.06119 0.00000 0.00000 -0.00000 -0.00000 0.06119 D65 0.06160 -0.00000 0.00000 -0.00000 -0.00000 0.06160 D66 -3.03947 -0.00000 0.00000 -0.00000 -0.00000 -3.03948 D67 -0.02985 0.00000 0.00000 -0.00000 -0.00000 -0.02985 D68 3.06926 0.00000 0.00000 0.00000 0.00000 3.06926 D69 3.05215 -0.00000 0.00000 -0.00000 -0.00000 3.05215 D70 -0.02510 0.00000 0.00000 0.00000 0.00000 -0.02510 D71 0.03495 -0.00000 0.00000 -0.00000 -0.00000 0.03495 D72 3.11458 -0.00000 0.00000 -0.00001 -0.00001 3.11458 D73 -3.08279 -0.00000 0.00000 -0.00000 -0.00000 -3.08279 D74 -0.00316 -0.00000 0.00000 -0.00000 -0.00000 -0.00316 D75 0.00495 0.00000 0.00000 0.00000 0.00000 0.00495 D76 3.13998 0.00000 0.00000 0.00000 0.00000 3.13998 D77 -3.12612 -0.00000 0.00000 0.00000 0.00000 -3.12612 D78 0.00892 -0.00000 0.00000 0.00000 0.00000 0.00892 D79 -3.08885 -0.00000 0.00000 0.00000 0.00000 -3.08885 D80 0.04999 -0.00000 0.00000 0.00000 0.00000 0.04999 D81 0.05964 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-0.00000 -0.00000 0.00027 D100 -3.14128 -0.00000 0.00000 -0.00000 -0.00000 -3.14128 D101 3.14051 -0.00000 0.00000 -0.00000 -0.00000 3.14051 D102 -0.00105 -0.00000 0.00000 -0.00000 -0.00000 -0.00105 D103 0.00075 0.00000 0.00000 0.00000 0.00000 0.00075 D104 -3.14112 0.00000 0.00000 0.00000 0.00000 -3.14112 D105 -3.14088 0.00000 0.00000 0.00000 0.00000 -3.14088 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 0.000042 0.000006 NO RMS Displacement 0.000011 0.000004 NO Predicted change in Energy=-1.120422D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.180330 5.356044 7.776279 2 9 0 0.038913 7.366195 1.074200 3 9 0 2.832581 10.168412 4.824943 4 8 0 2.571658 5.935422 5.053349 5 1 0 1.621682 5.755020 5.050573 6 7 0 4.941640 6.171160 1.646378 7 7 0 4.795595 8.216442 2.633652 8 7 0 4.642099 7.222541 3.551856 9 7 0 1.775808 7.736498 8.787856 10 7 0 0.075879 9.100503 16.077803 11 6 0 4.975294 7.525439 1.517570 12 6 0 4.720115 6.020539 2.941021 13 6 0 4.282897 7.530883 4.914773 14 6 0 2.764128 7.335310 5.158258 15 6 0 1.974458 8.100076 4.049700 16 6 0 1.292430 7.382895 3.065007 17 6 0 0.697617 8.072568 2.017117 18 6 0 0.723095 9.466878 1.941712 19 6 0 1.426422 10.153700 2.908201 20 6 0 2.049099 9.487265 3.928570 21 6 0 2.374960 7.854365 6.484773 22 6 0 2.090509 7.134917 7.628221 23 6 0 1.808634 5.511395 9.418535 24 6 0 1.628259 6.851601 9.787965 25 6 0 1.295855 7.313944 11.138234 26 6 0 1.197029 6.420217 12.214935 27 6 0 0.883239 6.873853 13.484928 28 6 0 0.661663 8.242659 13.701385 29 6 0 0.759287 9.145633 12.630742 30 6 0 1.073596 8.680785 11.365679 31 6 0 0.339784 8.714097 15.006765 32 1 0 5.146534 8.023233 0.573011 33 1 0 4.613211 5.090523 3.480023 34 1 0 1.260760 6.300172 3.067931 35 1 0 0.159076 9.958910 1.150853 36 1 0 2.321305 8.932211 6.596627 37 1 0 1.727346 4.632831 10.044092 38 1 0 1.370525 5.359172 12.067773 39 1 0 0.809583 6.177926 14.313289 40 1 0 0.587903 10.203110 12.800483 41 1 0 1.151649 9.370700 10.532660 42 1 0 4.569204 8.562852 5.108938 43 1 0 4.823347 6.867103 5.594343 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.317393 0.000000 3 F 5.682843 5.452071 0.000000 4 O 2.811256 4.929051 4.247170 0.000000 5 H 2.810826 4.573028 4.582054 0.966958 0.000000 6 N 6.772366 5.078606 5.525345 4.156903 4.773242 7 N 6.439573 5.077483 3.530633 4.000485 4.687625 8 N 5.233533 5.229602 3.684191 2.863194 3.677320 9 N 2.617917 7.915455 4.768192 4.221824 4.232883 10 N 9.346924 15.103552 11.634719 11.738195 11.626760 11 C 7.189544 4.958810 4.745024 4.561508 5.182973 12 C 5.501980 5.216269 4.931207 3.014140 3.757791 13 C 4.164004 5.726127 3.011320 2.343723 3.202217 14 C 3.333519 4.909917 2.853464 1.416946 1.952970 15 C 4.632438 3.624709 2.369683 2.459611 2.574001 16 C 5.205053 2.352636 3.637107 2.772203 2.588602 17 C 6.538034 1.349795 4.102989 4.159102 3.927694 18 C 7.284549 2.373510 3.640756 5.056743 4.924466 19 C 6.876341 3.613713 2.377268 4.868993 4.896557 20 C 5.647042 4.084998 1.371602 3.762152 3.920616 21 C 2.819127 5.913521 2.884314 2.402083 2.651717 22 C 1.787282 6.871516 4.196562 2.881017 2.961112 23 C 1.690946 8.729268 6.620979 4.451612 4.378744 24 C 2.566779 8.872459 6.089599 4.913855 4.862655 25 C 3.989789 10.142358 7.096982 6.368188 6.292537 26 C 4.669156 11.240645 8.446063 7.308416 7.207698 27 C 6.047716 12.449155 9.468336 8.650025 8.540224 28 C 6.763563 12.672877 9.338770 9.152046 9.052433 29 C 6.320298 11.714906 8.140954 8.426567 8.348590 30 C 5.016230 10.426565 6.934572 7.044623 6.981480 31 C 8.181935 14.000847 10.582937 10.572264 10.465426 32 H 8.234035 5.174040 5.294819 5.573363 6.133346 33 H 4.944414 5.647201 5.546568 2.712406 3.443462 34 H 4.889328 2.569879 4.530011 2.406945 2.087660 35 H 8.316737 2.596629 4.548677 6.102334 5.917747 36 H 3.768345 6.177291 2.220014 3.380107 3.601985 37 H 2.423057 9.527909 7.687894 5.226578 5.119150 38 H 4.367232 11.254331 8.816177 7.139812 7.032842 39 H 6.729557 13.314631 10.490243 9.429221 9.307860 40 H 7.160482 12.077052 8.285470 9.064575 8.995294 41 H 4.977277 9.732352 6.003325 6.621208 6.583870 42 H 4.806771 6.183417 2.382087 3.301010 4.071267 43 H 3.745622 6.600879 3.931129 2.496158 3.432648 6 7 8 9 10 6 N 0.000000 7 N 2.275790 0.000000 8 N 2.196810 1.361800 0.000000 9 N 7.967026 6.871949 5.991283 0.000000 10 N 15.508795 14.275940 13.463894 7.608783 0.000000 11 C 1.360807 1.324922 2.083528 7.945963 15.442975 12 C 1.322067 2.218594 1.350560 6.767492 14.269903 13 C 3.600721 2.436465 1.442790 4.618285 12.032288 14 C 4.293031 3.358108 2.473867 3.783082 11.383279 15 C 4.277949 3.158726 2.852056 4.756236 12.218049 16 C 4.098481 3.626710 3.388660 5.754103 13.181921 17 C 4.665248 4.146594 4.317049 6.864280 14.111913 18 C 5.361446 4.315974 4.794601 7.139475 14.155641 19 C 5.459815 3.896110 4.398473 6.366733 13.280497 20 C 4.956990 3.291663 3.463313 5.172286 12.314506 21 C 5.729842 4.563080 3.760468 2.382661 9.943081 22 C 6.696285 5.782119 4.809890 1.343760 8.906048 23 C 8.405798 7.891378 6.736057 2.312989 7.760798 24 C 8.816288 7.942228 6.936128 1.343514 6.857806 25 C 10.231962 9.240703 8.292095 2.435813 5.392538 26 C 11.215104 10.391202 9.357413 3.716511 4.833493 27 C 12.534579 11.612892 10.626219 4.858324 3.511809 28 C 12.958878 11.814601 10.949770 5.063624 2.593530 29 C 12.124184 10.821136 10.059855 4.217434 3.514443 30 C 10.757547 9.503535 8.713009 2.833717 4.834843 31 C 14.357700 13.160388 12.326783 6.456987 1.168793 32 H 2.150412 2.099222 3.125553 8.884126 16.348414 33 H 2.153578 3.243605 2.133423 6.574582 13.977531 34 H 3.947954 4.044224 3.538135 5.919954 13.360485 35 H 6.120908 5.170319 5.774948 8.116450 14.951843 36 H 6.244560 4.726479 4.192814 2.555148 9.744893 37 H 9.122486 8.784704 7.573078 3.348616 7.687204 38 H 11.046161 10.435407 9.311078 4.071091 5.635069 39 H 13.323835 12.508307 11.471174 5.821782 3.491888 40 H 12.634307 11.181054 10.528884 4.857619 3.495531 41 H 10.176792 8.775248 8.095026 2.470734 5.654989 42 H 4.224716 2.509640 2.055785 4.692586 11.865708 43 H 4.010581 3.253794 2.081091 4.499097 11.723031 11 12 13 14 15 11 C 0.000000 12 C 2.087115 0.000000 13 C 3.467049 2.523488 0.000000 14 C 4.263803 3.235838 1.550547 0.000000 15 C 3.968238 3.618324 2.530064 1.561200 0.000000 16 C 3.997295 3.690583 3.519436 2.559269 1.396112 17 C 4.341362 4.609220 4.641559 3.831551 2.400515 18 C 4.693643 5.371409 5.025869 4.365268 2.806719 19 C 4.629914 5.285121 4.366343 3.846497 2.412620 20 C 4.268993 4.486398 3.128879 2.579595 1.394467 21 C 5.616318 4.628265 2.491940 1.476655 2.479991 22 C 6.768645 5.488762 3.510863 2.568003 3.708209 23 C 8.746963 7.119981 5.521248 4.731764 5.962647 24 C 8.947409 7.558497 5.590754 4.791488 5.882705 25 C 10.302436 8.977347 6.906588 6.157629 7.164204 26 C 11.398703 9.928613 8.003033 7.286281 8.372419 27 C 12.664404 11.252721 9.243210 8.548925 9.576947 28 C 12.944774 11.712997 9.530190 8.844697 9.741601 29 C 11.995931 10.924517 8.634781 7.945733 8.729497 30 C 10.655671 9.557661 7.296306 6.572692 7.394074 31 C 14.312905 13.115820 10.899378 10.235799 11.095335 32 H 1.081348 3.130509 4.454119 5.212830 4.706946 33 H 3.148196 1.080223 2.850082 3.357775 4.042890 34 H 4.207453 3.472958 3.749505 2.775084 2.170918 35 H 5.408532 6.286377 6.088375 5.452418 3.892838 36 H 5.900804 5.253149 2.939422 2.194332 2.701776 37 H 9.571725 7.831731 6.421796 5.678880 6.929328 38 H 11.357546 9.744473 8.022696 7.320426 8.495103 39 H 13.524029 12.026866 10.110713 9.432623 10.506800 40 H 12.398518 11.479463 9.109238 8.447712 9.106124 41 H 9.964793 9.032746 6.689567 5.968844 6.657347 42 H 3.760195 3.344547 1.088408 2.183482 2.840573 43 H 4.132381 2.787013 1.092934 2.156333 3.467321 16 17 18 19 20 16 C 0.000000 17 C 1.388353 0.000000 18 C 2.434937 1.396579 0.000000 19 C 2.778471 2.378297 1.378584 0.000000 20 C 2.397219 2.735237 2.388787 1.368581 0.000000 21 C 3.617866 4.777137 5.095906 4.356436 3.050692 22 C 4.639111 5.856947 6.296368 5.642044 4.384368 23 C 6.643516 7.910433 8.528020 8.005094 6.782705 24 C 6.752275 7.921043 8.320016 7.633855 6.438660 25 C 8.073523 9.172141 9.462515 8.707165 7.567692 26 C 9.200927 10.342880 10.725944 10.030296 8.876749 27 C 10.440370 11.531784 11.831959 11.086911 9.975627 28 C 10.689696 11.685561 11.823383 10.987710 9.948967 29 C 9.741396 10.667910 10.693918 9.797402 8.803871 30 C 8.404378 9.375868 9.463189 8.592026 7.544045 31 C 12.053432 13.010401 13.092334 12.232272 11.235922 32 H 4.634025 4.677686 4.850182 4.881725 4.795547 33 H 4.056451 5.134644 6.054080 6.009856 5.109521 34 H 1.083190 2.136054 3.403745 3.860393 3.394074 35 H 3.403575 2.144463 1.088885 2.175404 3.392690 36 H 3.991404 4.934294 4.950594 3.987147 2.738743 37 H 7.513963 8.793432 9.488155 9.027264 7.814645 38 H 9.227749 10.432209 10.946666 10.338683 9.151406 39 H 11.322939 12.441786 12.801586 12.093937 10.969527 40 H 10.160191 10.992371 10.884540 9.927880 9.019888 41 H 7.728973 8.625877 8.602168 7.669483 6.665809 42 H 4.038218 4.978848 5.063708 4.153447 2.932361 43 H 4.373895 5.592079 6.075575 5.436560 4.163713 21 22 23 24 25 21 C 0.000000 22 C 1.380577 0.000000 23 C 3.796998 2.433208 0.000000 24 C 3.531880 2.226754 1.401844 0.000000 25 C 4.807414 3.603293 2.543520 1.465429 0.000000 26 C 6.023211 4.727267 3.003310 2.502447 1.402783 27 C 7.224182 5.985538 4.387277 3.771351 2.422995 28 C 7.427359 6.336562 5.207509 4.264295 2.799009 29 C 6.484653 5.553409 4.962569 3.754874 2.422926 30 C 5.118571 4.170421 3.791660 2.478457 1.403348 31 C 8.803717 7.746080 6.606295 5.689019 4.223746 32 H 6.531391 7.739793 9.782341 9.933094 11.267421 33 H 4.655868 5.267933 6.580935 7.197323 8.636935 34 H 3.915580 4.709727 6.422811 6.752627 8.133803 35 H 6.147353 7.325413 9.531841 9.295890 10.394032 36 H 1.084962 2.085119 4.464076 3.872194 4.929151 37 H 4.844217 3.496963 1.081575 2.235701 2.927747 38 H 6.197158 4.835417 2.689530 2.737023 2.165814 39 H 8.157605 6.873626 5.039939 4.647863 3.407047 40 H 6.971253 6.198704 5.911002 4.624956 3.407572 41 H 4.492344 3.783642 4.070275 2.669754 2.148898 42 H 2.685066 3.811786 5.958587 5.785398 6.973306 43 H 2.786064 3.417132 5.054788 5.272124 6.586167 26 27 28 29 30 26 C 0.000000 27 C 1.384605 0.000000 28 C 2.411938 1.403417 0.000000 29 C 2.791489 2.430223 1.403983 0.000000 30 C 2.417983 2.791497 2.411880 1.383929 0.000000 31 C 3.713633 2.449047 1.424737 2.451059 3.714444 32 H 12.397688 13.646038 13.875029 12.880086 11.554345 33 H 9.472965 10.825483 11.402935 10.725312 9.359617 34 H 9.148014 10.439610 10.826011 9.989769 8.634522 35 H 11.662488 12.734653 12.677302 11.524302 10.335020 36 H 6.256157 7.331682 7.328539 6.236665 4.935975 37 H 2.861564 4.192141 5.248079 5.290868 4.308122 38 H 1.085160 2.130735 3.389052 3.876575 3.407963 39 H 2.147535 1.084399 2.158571 3.411858 3.875875 40 H 3.876104 3.411692 2.158804 1.084639 2.147564 41 H 3.396684 3.875845 3.399027 2.146288 1.084434 42 H 8.152156 9.305711 9.444657 8.451783 7.167984 43 H 7.561887 8.819628 9.216068 8.439147 7.117472 31 32 33 34 35 31 C 0.000000 32 H 15.228769 0.000000 33 H 12.816327 4.163645 0.000000 34 H 12.215194 4.928774 3.587757 0.000000 35 H 13.912890 5.381030 6.997538 4.274957 0.000000 36 H 8.643171 6.715066 5.452029 4.528143 5.948597 37 H 6.573446 10.624832 7.185033 7.187805 10.484097 38 H 4.577731 12.388907 9.183497 9.049568 11.908162 39 H 2.670914 14.526168 11.532982 11.255069 13.710169 40 H 2.673276 13.230422 11.367173 10.507532 11.660078 41 H 4.594330 10.815238 8.946620 8.072312 9.452486 42 H 10.764657 4.604252 3.835671 4.497915 6.088074 43 H 10.588079 5.162835 2.769610 4.404111 7.145579 36 37 38 39 40 36 H 0.000000 37 H 5.542785 0.000000 38 H 6.603334 2.179490 0.000000 39 H 8.331762 4.632025 2.455068 0.000000 40 H 6.565645 6.318547 4.961159 4.305790 0.000000 41 H 4.129494 4.797659 4.300794 4.960239 2.480673 42 H 2.720790 6.919319 8.301836 10.224612 8.814821 43 H 3.395506 5.863230 7.490069 9.623164 8.999799 41 42 43 41 H 0.000000 42 H 6.461351 0.000000 43 H 6.643519 1.782070 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): 0.3451353 0.0570198 0.0542901 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 2809.4972298869 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ 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-31113.chk" B after Tr= -0.000005 0.000003 -0.000003 Rot= 1.000000 -0.000000 0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37065675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 1940. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2872 554. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 1940. Iteration 1 A^-1*A deviation from orthogonality is 1.70D-15 for 1127 485. Error on total polarization charges = 0.00899 SCF Done: E(RM06L) = -1754.61474981 A.U. after 4 cycles NFock= 4 Conv=0.82D-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 -0.000001000 0.000000310 0.000000360 2 9 0.000001909 -0.000000953 -0.000000733 3 9 0.000001137 -0.000000803 -0.000000651 4 8 0.000000226 -0.000000656 0.000000663 5 1 0.000000070 -0.000000360 0.000000285 6 7 0.000001077 -0.000002107 0.000001180 7 7 0.000002345 -0.000001639 0.000000861 8 7 0.000000612 -0.000001573 0.000000649 9 7 -0.000000682 0.000000669 -0.000000239 10 7 -0.000002761 0.000002822 -0.000001152 11 6 0.000001623 -0.000002097 0.000001114 12 6 0.000001656 -0.000001613 0.000001503 13 6 0.000000406 -0.000001047 0.000000887 14 6 0.000000438 -0.000000329 0.000000102 15 6 0.000001082 -0.000000755 -0.000000291 16 6 0.000001252 -0.000000824 -0.000000131 17 6 0.000001951 -0.000000604 -0.000000488 18 6 0.000002220 -0.000000991 -0.000000954 19 6 0.000001906 -0.000000884 -0.000001014 20 6 0.000001874 -0.000000518 -0.000000222 21 6 0.000000234 -0.000000175 0.000000194 22 6 -0.000000194 0.000000087 0.000000066 23 6 -0.000001288 0.000000613 0.000000418 24 6 -0.000001229 0.000000929 -0.000000044 25 6 -0.000001532 0.000001336 -0.000000281 26 6 -0.000002199 0.000001609 0.000000168 27 6 -0.000002461 0.000002045 -0.000000358 28 6 -0.000002176 0.000002149 -0.000000709 29 6 -0.000001583 0.000001661 -0.000000752 30 6 -0.000001275 0.000001475 -0.000000607 31 6 -0.000002534 0.000002502 -0.000000959 32 1 0.000002290 -0.000002369 0.000000902 33 1 0.000000587 -0.000001532 0.000001433 34 1 0.000000989 -0.000000745 -0.000000039 35 1 0.000002652 -0.000000863 -0.000001285 36 1 0.000000415 -0.000000170 -0.000000258 37 1 -0.000001853 0.000000830 0.000000690 38 1 -0.000002354 0.000001420 0.000000232 39 1 -0.000002931 0.000002179 -0.000000113 40 1 -0.000001360 0.000001909 -0.000001218 41 1 -0.000000789 0.000001185 -0.000000812 42 1 0.000000896 -0.000001079 0.000000613 43 1 0.000000355 -0.000001043 0.000000991 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002931 RMS 0.000001298 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000379 RMS 0.000000080 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= -3.64D-12 DEPred=-1.12D-11 R= 3.25D-01 Trust test= 3.25D-01 RLast= 4.31D-05 DXMaxT set to 8.91D-02 ITU= 0 -1 0 0 -1 0 0 0 0 0 0 0 0 1 1 1 0 1 0 -1 ITU= 1 0 Eigenvalues --- 0.00212 0.00465 0.00607 0.00957 0.01134 Eigenvalues --- 0.01258 0.01515 0.01572 0.01647 0.01799 Eigenvalues --- 0.01805 0.01832 0.02002 0.02039 0.02045 Eigenvalues --- 0.02072 0.02117 0.02122 0.02127 0.02170 Eigenvalues --- 0.02173 0.02193 0.02206 0.02212 0.02238 Eigenvalues --- 0.02274 0.02285 0.02355 0.02450 0.02461 Eigenvalues --- 0.02475 0.02862 0.03569 0.04595 0.05192 Eigenvalues --- 0.05537 0.06517 0.06913 0.07097 0.07518 Eigenvalues --- 0.08485 0.08532 0.09262 0.12730 0.13772 Eigenvalues --- 0.15282 0.15615 0.15857 0.15982 0.15996 Eigenvalues --- 0.16003 0.16009 0.16013 0.16040 0.16193 Eigenvalues --- 0.16350 0.17709 0.20262 0.21157 0.22075 Eigenvalues --- 0.22930 0.23173 0.23287 0.23655 0.23843 Eigenvalues --- 0.24024 0.24275 0.24810 0.24837 0.24987 Eigenvalues --- 0.24998 0.25372 0.25445 0.26046 0.26088 Eigenvalues --- 0.26704 0.31009 0.32157 0.33608 0.34113 Eigenvalues --- 0.34291 0.34611 0.34848 0.35032 0.35099 Eigenvalues --- 0.35144 0.35186 0.35282 0.35475 0.35661 Eigenvalues --- 0.35850 0.36205 0.36705 0.37806 0.39790 Eigenvalues --- 0.40591 0.41412 0.41632 0.41945 0.42309 Eigenvalues --- 0.43420 0.44147 0.44522 0.44866 0.45376 Eigenvalues --- 0.45747 0.46445 0.46680 0.46765 0.48855 Eigenvalues --- 0.49015 0.50952 0.51110 0.51389 0.52521 Eigenvalues --- 0.53128 0.54368 0.54931 0.55461 0.56189 Eigenvalues --- 0.58916 0.65620 1.22507 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 22 21 20 19 18 17 16 15 14 13 RFO step: Lambda=-9.91465252D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.11640145D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000599 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 3.37747 -0.00000 0.00000 -0.00000 -0.00000 3.37747 R2 3.19542 0.00000 0.00000 0.00000 0.00000 3.19542 R3 2.55074 0.00000 0.00000 0.00000 0.00000 2.55074 R4 2.59195 -0.00000 0.00000 -0.00000 -0.00000 2.59195 R5 1.82729 0.00000 0.00000 0.00000 0.00000 1.82729 R6 2.67764 0.00000 0.00000 0.00000 0.00000 2.67764 R7 2.57155 0.00000 0.00000 0.00000 0.00000 2.57155 R8 2.49834 -0.00000 0.00000 -0.00000 -0.00000 2.49834 R9 2.57343 0.00000 0.00000 0.00000 0.00000 2.57343 R10 2.50374 -0.00000 0.00000 -0.00000 -0.00000 2.50374 R11 2.55219 -0.00000 0.00000 -0.00000 -0.00000 2.55219 R12 2.72648 0.00000 0.00000 0.00000 0.00000 2.72648 R13 2.53934 -0.00000 0.00000 -0.00000 -0.00000 2.53934 R14 2.53887 0.00000 0.00000 0.00000 0.00000 2.53887 R15 2.20870 -0.00000 0.00000 -0.00000 -0.00000 2.20870 R16 2.04345 0.00000 0.00000 0.00000 0.00000 2.04345 R17 2.04133 0.00000 0.00000 -0.00000 -0.00000 2.04133 R18 2.93011 0.00000 0.00000 0.00000 0.00000 2.93011 R19 2.05679 0.00000 0.00000 0.00000 0.00000 2.05679 R20 2.06535 -0.00000 0.00000 -0.00000 -0.00000 2.06535 R21 2.95024 -0.00000 0.00000 -0.00000 -0.00000 2.95024 R22 2.79047 0.00000 0.00000 -0.00000 -0.00000 2.79047 R23 2.63827 -0.00000 0.00000 -0.00000 -0.00000 2.63827 R24 2.63516 0.00000 0.00000 0.00000 0.00000 2.63516 R25 2.62361 -0.00000 0.00000 0.00000 0.00000 2.62361 R26 2.04693 0.00000 0.00000 0.00000 0.00000 2.04693 R27 2.63915 -0.00000 0.00000 -0.00000 -0.00000 2.63915 R28 2.60515 -0.00000 0.00000 -0.00000 -0.00000 2.60515 R29 2.05770 0.00000 0.00000 -0.00000 -0.00000 2.05770 R30 2.58624 0.00000 0.00000 -0.00000 -0.00000 2.58624 R31 2.60891 -0.00000 0.00000 -0.00000 -0.00000 2.60891 R32 2.05028 -0.00000 0.00000 -0.00000 -0.00000 2.05028 R33 2.64910 0.00000 0.00000 0.00000 0.00000 2.64910 R34 2.04388 0.00000 0.00000 0.00000 0.00000 2.04388 R35 2.76926 0.00000 0.00000 0.00000 0.00000 2.76926 R36 2.65088 0.00000 0.00000 0.00000 0.00000 2.65088 R37 2.65194 0.00000 0.00000 0.00000 0.00000 2.65194 R38 2.61652 -0.00000 0.00000 -0.00000 -0.00000 2.61652 R39 2.05066 0.00000 0.00000 0.00000 0.00000 2.05066 R40 2.65207 -0.00000 0.00000 -0.00000 -0.00000 2.65207 R41 2.04922 0.00000 0.00000 0.00000 0.00000 2.04922 R42 2.65314 -0.00000 0.00000 -0.00000 -0.00000 2.65314 R43 2.69236 -0.00000 0.00000 -0.00000 -0.00000 2.69236 R44 2.61525 -0.00000 0.00000 -0.00000 -0.00000 2.61525 R45 2.04967 0.00000 0.00000 -0.00000 -0.00000 2.04967 R46 2.04928 0.00000 0.00000 0.00000 0.00000 2.04928 A1 1.54876 -0.00000 0.00000 -0.00000 -0.00000 1.54876 A2 1.89440 0.00000 0.00000 0.00000 0.00000 1.89440 A3 1.78259 -0.00000 0.00000 -0.00000 -0.00000 1.78259 A4 1.77483 -0.00000 0.00000 -0.00000 -0.00000 1.77483 A5 1.91569 0.00000 0.00000 0.00000 0.00000 1.91569 A6 2.10484 -0.00000 0.00000 -0.00000 -0.00000 2.10484 A7 2.25471 -0.00000 0.00000 0.00000 0.00000 2.25471 A8 1.95331 -0.00000 0.00000 -0.00000 -0.00000 1.95331 A9 2.02189 0.00000 0.00000 0.00000 0.00000 2.02189 A10 2.14687 -0.00000 0.00000 -0.00000 -0.00000 2.14687 A11 2.11438 -0.00000 0.00000 -0.00000 -0.00000 2.11438 A12 1.92963 -0.00000 0.00000 -0.00000 -0.00000 1.92963 A13 2.21842 -0.00000 0.00000 -0.00000 -0.00000 2.21842 A14 2.13513 0.00000 0.00000 0.00000 0.00000 2.13513 A15 1.94469 0.00000 0.00000 0.00000 0.00000 1.94469 A16 1.88143 -0.00000 0.00000 -0.00000 -0.00000 1.88143 A17 1.91182 -0.00000 0.00000 -0.00000 -0.00000 1.91182 A18 1.92755 -0.00000 0.00000 -0.00000 -0.00000 1.92755 A19 1.88611 -0.00000 0.00000 0.00000 0.00000 1.88611 A20 1.91224 0.00000 0.00000 -0.00000 -0.00000 1.91224 A21 1.81939 0.00000 0.00000 -0.00000 -0.00000 1.81939 A22 1.94194 -0.00000 0.00000 -0.00000 -0.00000 1.94194 A23 1.95842 -0.00000 0.00000 -0.00000 -0.00000 1.95842 A24 1.89880 0.00000 0.00000 0.00000 0.00000 1.89880 A25 1.93358 -0.00000 0.00000 -0.00000 -0.00000 1.93358 A26 1.90962 0.00000 0.00000 0.00000 0.00000 1.90962 A27 2.09010 -0.00000 0.00000 -0.00000 -0.00000 2.09010 A28 2.11988 0.00000 0.00000 0.00000 0.00000 2.11988 A29 2.06678 0.00000 0.00000 0.00000 0.00000 2.06678 A30 2.07883 -0.00000 0.00000 -0.00000 -0.00000 2.07883 A31 2.12452 0.00000 0.00000 0.00000 0.00000 2.12452 A32 2.07836 -0.00000 0.00000 -0.00000 -0.00000 2.07836 A33 2.06732 -0.00000 0.00000 -0.00000 -0.00000 2.06732 A34 2.08708 -0.00000 0.00000 -0.00000 -0.00000 2.08708 A35 2.12808 0.00000 0.00000 0.00000 0.00000 2.12808 A36 2.05879 -0.00000 0.00000 -0.00000 -0.00000 2.05879 A37 2.07248 0.00000 0.00000 0.00000 0.00000 2.07248 A38 2.15116 -0.00000 0.00000 -0.00000 -0.00000 2.15116 A39 2.10856 0.00000 0.00000 0.00000 0.00000 2.10856 A40 2.05762 0.00000 0.00000 0.00000 0.00000 2.05762 A41 2.10054 -0.00000 0.00000 0.00000 0.00000 2.10054 A42 2.12330 -0.00000 0.00000 -0.00000 -0.00000 2.12330 A43 2.23337 -0.00000 0.00000 -0.00000 -0.00000 2.23337 A44 2.04300 0.00000 0.00000 0.00000 0.00000 2.04300 A45 2.00659 0.00000 0.00000 -0.00000 -0.00000 2.00659 A46 1.96694 0.00000 0.00000 0.00000 0.00000 1.96694 A47 2.18576 -0.00000 0.00000 -0.00000 -0.00000 2.18576 A48 2.12905 -0.00000 0.00000 -0.00000 -0.00000 2.12905 A49 1.95202 -0.00000 0.00000 -0.00000 -0.00000 1.95202 A50 2.09857 0.00000 0.00000 0.00000 0.00000 2.09857 A51 2.23254 -0.00000 0.00000 -0.00000 -0.00000 2.23254 A52 2.00356 0.00000 0.00000 0.00000 0.00000 2.00356 A53 2.09787 -0.00000 0.00000 -0.00000 -0.00000 2.09787 A54 2.18173 -0.00000 0.00000 0.00000 0.00000 2.18173 A55 2.12023 -0.00000 0.00000 -0.00000 -0.00000 2.12023 A56 2.08582 0.00000 0.00000 0.00000 0.00000 2.08582 A57 2.07714 -0.00000 0.00000 -0.00000 -0.00000 2.07714 A58 2.10743 -0.00000 0.00000 -0.00000 -0.00000 2.10743 A59 2.10319 -0.00000 0.00000 -0.00000 -0.00000 2.10319 A60 2.07256 0.00000 0.00000 0.00000 0.00000 2.07256 A61 2.09070 0.00000 0.00000 0.00000 0.00000 2.09070 A62 2.10110 -0.00000 0.00000 -0.00000 -0.00000 2.10110 A63 2.09139 0.00000 0.00000 0.00000 0.00000 2.09139 A64 2.09289 0.00000 0.00000 0.00000 0.00000 2.09289 A65 2.09407 0.00000 0.00000 0.00000 0.00000 2.09407 A66 2.09623 -0.00000 0.00000 -0.00000 -0.00000 2.09623 A67 2.09075 0.00000 0.00000 0.00000 0.00000 2.09075 A68 2.09061 0.00000 0.00000 0.00000 0.00000 2.09061 A69 2.10182 -0.00000 0.00000 -0.00000 -0.00000 2.10182 A70 2.10746 -0.00000 0.00000 -0.00000 -0.00000 2.10746 A71 2.07573 0.00000 0.00000 0.00000 0.00000 2.07573 A72 2.09999 0.00000 0.00000 0.00000 0.00000 2.09999 A73 3.14126 -0.00000 0.00000 0.00000 0.00000 3.14126 A74 3.14174 0.00000 0.00000 0.00000 0.00000 3.14174 D1 -0.01447 -0.00000 0.00000 -0.00000 -0.00000 -0.01447 D2 3.07017 -0.00000 0.00000 -0.00000 -0.00000 3.07016 D3 0.00522 0.00000 0.00000 0.00000 0.00000 0.00523 D4 3.13720 0.00000 0.00000 0.00000 0.00000 3.13720 D5 -2.98115 -0.00000 0.00000 -0.00000 -0.00000 -2.98115 D6 -0.93748 0.00000 0.00000 -0.00000 -0.00000 -0.93748 D7 1.20868 0.00000 0.00000 -0.00000 -0.00000 1.20867 D8 0.00344 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0.00000 0.00000 0.01989 D27 -3.06685 0.00000 0.00000 0.00000 0.00000 -3.06685 D28 -0.01621 -0.00000 0.00000 -0.00000 -0.00000 -0.01621 D29 3.13160 -0.00000 0.00000 -0.00000 -0.00000 3.13160 D30 1.18788 0.00000 0.00000 0.00001 0.00001 1.18788 D31 -0.88544 0.00000 0.00000 0.00001 0.00001 -0.88543 D32 -2.98528 -0.00000 0.00000 0.00001 0.00001 -2.98528 D33 -3.00479 0.00000 0.00000 0.00001 0.00001 -3.00478 D34 1.20508 0.00000 0.00000 0.00001 0.00001 1.20508 D35 -0.89476 -0.00000 0.00000 0.00001 0.00001 -0.89476 D36 -0.91334 0.00000 0.00000 0.00001 0.00001 -0.91333 D37 -2.98665 0.00000 0.00000 0.00001 0.00001 -2.98665 D38 1.19669 -0.00000 0.00000 0.00001 0.00001 1.19670 D39 -0.08573 -0.00000 0.00000 -0.00000 -0.00000 -0.08573 D40 -3.10386 -0.00000 0.00000 -0.00000 -0.00000 -3.10386 D41 1.90896 0.00000 0.00000 0.00000 0.00000 1.90897 D42 -1.10917 0.00000 0.00000 -0.00000 -0.00000 -1.10917 D43 -2.25964 0.00000 0.00000 0.00000 0.00000 -2.25964 D44 1.00542 0.00000 0.00000 -0.00000 -0.00000 1.00542 D45 0.20902 0.00000 0.00000 0.00000 0.00000 0.20902 D46 -2.95686 0.00000 0.00000 0.00000 0.00000 -2.95686 D47 -1.81652 0.00000 0.00000 0.00000 0.00000 -1.81651 D48 1.30079 0.00000 0.00000 0.00000 0.00000 1.30079 D49 2.37328 -0.00000 0.00000 0.00000 0.00000 2.37329 D50 -0.79259 -0.00000 0.00000 0.00000 0.00000 -0.79259 D51 -3.03945 -0.00000 0.00000 -0.00000 -0.00000 -3.03945 D52 0.04332 -0.00000 0.00000 -0.00000 -0.00000 0.04332 D53 -0.01758 0.00000 0.00000 0.00000 0.00000 -0.01758 D54 3.06519 -0.00000 0.00000 0.00000 0.00000 3.06520 D55 -0.00993 -0.00000 0.00000 -0.00000 -0.00000 -0.00993 D56 3.06885 0.00000 0.00000 0.00000 0.00000 3.06885 D57 -3.02966 -0.00000 0.00000 -0.00000 -0.00000 -3.02966 D58 0.04912 -0.00000 0.00000 -0.00000 -0.00000 0.04912 D59 -3.13886 -0.00000 0.00000 -0.00000 -0.00000 -3.13886 D60 -0.03775 -0.00000 0.00000 -0.00000 -0.00000 -0.03775 D61 0.05998 0.00000 0.00000 -0.00000 -0.00000 0.05998 D62 -3.12210 0.00000 0.00000 -0.00000 -0.00000 -3.12210 D63 -3.12092 -0.00000 0.00000 -0.00000 -0.00000 -3.12092 D64 0.06119 -0.00000 0.00000 -0.00000 -0.00000 0.06119 D65 0.06160 -0.00000 0.00000 -0.00000 -0.00000 0.06160 D66 -3.03948 -0.00000 0.00000 -0.00000 -0.00000 -3.03948 D67 -0.02985 0.00000 0.00000 0.00000 0.00000 -0.02985 D68 3.06926 0.00000 0.00000 0.00000 0.00000 3.06926 D69 3.05215 0.00000 0.00000 0.00000 0.00000 3.05215 D70 -0.02510 -0.00000 0.00000 -0.00000 -0.00000 -0.02510 D71 0.03495 -0.00000 0.00000 -0.00000 -0.00000 0.03494 D72 3.11458 0.00000 0.00000 -0.00000 -0.00000 3.11458 D73 -3.08279 -0.00000 0.00000 -0.00000 -0.00000 -3.08279 D74 -0.00316 0.00000 0.00000 -0.00000 -0.00000 -0.00316 D75 0.00495 -0.00000 0.00000 -0.00000 -0.00000 0.00494 D76 3.13998 -0.00000 0.00000 -0.00000 -0.00000 3.13998 D77 -3.12612 -0.00000 0.00000 -0.00000 -0.00000 -3.12612 D78 0.00892 0.00000 0.00000 0.00000 0.00000 0.00892 D79 -3.08885 -0.00000 0.00000 -0.00000 -0.00000 -3.08885 D80 0.04999 -0.00000 0.00000 -0.00000 -0.00000 0.04999 D81 0.05964 -0.00000 0.00000 -0.00001 -0.00001 0.05963 D82 -3.08471 -0.00000 0.00000 -0.00001 -0.00001 -3.08472 D83 3.14051 0.00000 0.00000 0.00000 0.00000 3.14051 D84 0.00435 -0.00000 0.00000 -0.00000 -0.00000 0.00435 D85 0.00166 0.00000 0.00000 -0.00000 -0.00000 0.00166 D86 -3.13450 -0.00000 0.00000 -0.00000 -0.00000 -3.13450 D87 -3.14061 -0.00000 0.00000 0.00000 0.00000 -3.14061 D88 0.00126 -0.00000 0.00000 -0.00000 -0.00000 0.00126 D89 -0.00170 0.00000 0.00000 0.00000 0.00000 -0.00170 D90 3.14016 -0.00000 0.00000 -0.00000 -0.00000 3.14016 D91 -0.00067 -0.00000 0.00000 -0.00000 -0.00000 -0.00067 D92 -3.14026 -0.00000 0.00000 -0.00000 -0.00000 -3.14026 D93 3.13559 0.00000 0.00000 0.00000 0.00000 3.13559 D94 -0.00400 0.00000 0.00000 0.00000 0.00000 -0.00400 D95 -0.00031 0.00000 0.00000 0.00000 0.00000 -0.00031 D96 -3.14055 -0.00000 0.00000 0.00000 0.00000 -3.14055 D97 3.13929 -0.00000 0.00000 0.00000 0.00000 3.13929 D98 -0.00095 -0.00000 0.00000 0.00000 0.00000 -0.00095 D99 0.00027 0.00000 0.00000 0.00000 0.00000 0.00027 D100 -3.14128 0.00000 0.00000 0.00000 0.00000 -3.14128 D101 3.14051 0.00000 0.00000 0.00000 0.00000 3.14051 D102 -0.00105 0.00000 0.00000 0.00000 0.00000 -0.00105 D103 0.00075 -0.00000 0.00000 -0.00000 -0.00000 0.00075 D104 -3.14112 -0.00000 0.00000 -0.00000 -0.00000 -3.14112 D105 -3.14088 -0.00000 0.00000 -0.00000 -0.00000 -3.14088 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 0.000006 0.000004 NO Predicted change in Energy=-1.291177D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.180326 5.356043 7.776279 2 9 0 0.038916 7.366191 1.074195 3 9 0 2.832579 10.168411 4.824942 4 8 0 2.571652 5.935420 5.053351 5 1 0 1.621676 5.755019 5.050575 6 7 0 4.941634 6.171171 1.646374 7 7 0 4.795607 8.216448 2.633663 8 7 0 4.642099 7.222542 3.551859 9 7 0 1.775803 7.736497 8.787856 10 7 0 0.075884 9.100505 16.077804 11 6 0 4.975295 7.525450 1.517575 12 6 0 4.720114 6.020544 2.941018 13 6 0 4.282895 7.530878 4.914776 14 6 0 2.764124 7.335308 5.158258 15 6 0 1.974457 8.100073 4.049698 16 6 0 1.292430 7.382892 3.065004 17 6 0 0.697619 8.072565 2.017113 18 6 0 0.723099 9.466874 1.941706 19 6 0 1.426425 10.153696 2.908196 20 6 0 2.049099 9.487262 3.928566 21 6 0 2.374955 7.854363 6.484772 22 6 0 2.090505 7.134916 7.628221 23 6 0 1.808637 5.511395 9.418536 24 6 0 1.628258 6.851601 9.787965 25 6 0 1.295856 7.313945 11.138235 26 6 0 1.197028 6.420217 12.214936 27 6 0 0.883239 6.873853 13.484928 28 6 0 0.661665 8.242660 13.701386 29 6 0 0.759291 9.145634 12.630743 30 6 0 1.073598 8.680786 11.365680 31 6 0 0.339788 8.714099 15.006765 32 1 0 5.146537 8.023250 0.573018 33 1 0 4.613206 5.090525 3.480014 34 1 0 1.260758 6.300169 3.067930 35 1 0 0.159083 9.958906 1.150845 36 1 0 2.321298 8.932210 6.596626 37 1 0 1.727352 4.632831 10.044094 38 1 0 1.370522 5.359173 12.067773 39 1 0 0.809582 6.177927 14.313289 40 1 0 0.587909 10.203112 12.800484 41 1 0 1.151652 9.370701 10.532661 42 1 0 4.569204 8.562846 5.108948 43 1 0 4.823342 6.867093 5.594344 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.317394 0.000000 3 F 5.682843 5.452071 0.000000 4 O 2.811254 4.929050 4.247171 0.000000 5 H 2.810824 4.573030 4.582054 0.966958 0.000000 6 N 6.772369 5.078593 5.525335 4.156908 4.773247 7 N 6.439574 5.077498 3.530629 4.000494 4.687637 8 N 5.233533 5.229603 3.684189 2.863199 3.677326 9 N 2.617917 7.915457 4.768193 4.221822 4.232880 10 N 9.346924 15.103558 11.634719 11.738193 11.626759 11 C 7.189545 4.958809 4.745013 4.561514 5.182980 12 C 5.501985 5.216263 4.931203 3.014148 3.757799 13 C 4.164000 5.726127 3.011323 2.343723 3.202218 14 C 3.333518 4.909916 2.853464 1.416946 1.952971 15 C 4.632439 3.624709 2.369683 2.459611 2.574002 16 C 5.205054 2.352636 3.637107 2.772203 2.588603 17 C 6.538035 1.349796 4.102989 4.159102 3.927695 18 C 7.284551 2.373510 3.640756 5.056743 4.924467 19 C 6.876342 3.613713 2.377267 4.868993 4.896558 20 C 5.647042 4.084998 1.371602 3.762152 3.920617 21 C 2.819127 5.913521 2.884315 2.402082 2.651716 22 C 1.787282 6.871518 4.196563 2.881015 2.961110 23 C 1.690946 8.729273 6.620979 4.451610 4.378743 24 C 2.566779 8.872462 6.089599 4.913853 4.862653 25 C 3.989789 10.142362 7.096983 6.368187 6.292536 26 C 4.669156 11.240649 8.446064 7.308414 7.207696 27 C 6.047716 12.449159 9.468337 8.650023 8.540222 28 C 6.763563 12.672883 9.338771 9.152044 9.052431 29 C 6.320299 11.714912 8.140954 8.426566 8.348589 30 C 5.016230 10.426571 6.934573 7.044622 6.981479 31 C 8.181935 14.000853 10.582938 10.572263 10.465425 32 H 8.234036 5.174040 5.294806 5.573369 6.133354 33 H 4.944421 5.647190 5.546566 2.712412 3.443467 34 H 4.889328 2.569879 4.530011 2.406944 2.087662 35 H 8.316739 2.596629 4.548677 6.102334 5.917748 36 H 3.768345 6.177290 2.220015 3.380107 3.601983 37 H 2.423058 9.527915 7.687895 5.226576 5.119151 38 H 4.367232 11.254334 8.816177 7.139810 7.032839 39 H 6.729557 13.314635 10.490244 9.429219 9.307858 40 H 7.160482 12.077059 8.285471 9.064574 8.995293 41 H 4.977277 9.732359 6.003325 6.621208 6.583870 42 H 4.806763 6.183422 2.382093 3.301010 4.071267 43 H 3.745617 6.600877 3.931134 2.496156 3.432646 6 7 8 9 10 6 N 0.000000 7 N 2.275790 0.000000 8 N 2.196810 1.361800 0.000000 9 N 7.967025 6.871947 5.991282 0.000000 10 N 15.508794 14.275933 13.463891 7.608783 0.000000 11 C 1.360807 1.324922 2.083527 7.945960 15.442969 12 C 1.322067 2.218594 1.350560 6.767494 14.269905 13 C 3.600721 2.436465 1.442790 4.618282 12.032283 14 C 4.293029 3.358112 2.473869 3.783082 11.383278 15 C 4.277940 3.158732 2.852055 4.756237 12.218051 16 C 4.098472 3.626723 3.388661 5.754104 13.181924 17 C 4.665234 4.146606 4.317048 6.864282 14.111918 18 C 5.361429 4.315981 4.794599 7.139478 14.155648 19 C 5.459798 3.896112 4.398469 6.366735 13.280502 20 C 4.956977 3.291664 3.463310 5.172288 12.314509 21 C 5.729840 4.563081 3.760468 2.382660 9.943081 22 C 6.696285 5.782119 4.809889 1.343760 8.906048 23 C 8.405801 7.891376 6.736055 2.312989 7.760798 24 C 8.816289 7.942226 6.936127 1.343514 6.857806 25 C 10.231962 9.240699 8.292092 2.435813 5.392538 26 C 11.215106 10.391199 9.357411 3.716511 4.833493 27 C 12.534580 11.612887 10.626217 4.858325 3.511809 28 C 12.958878 11.814595 10.949767 5.063624 2.593530 29 C 12.124182 10.821130 10.059852 4.217434 3.514442 30 C 10.757545 9.503530 8.713006 2.833717 4.834843 31 C 14.357699 13.160382 12.326780 6.456987 1.168793 32 H 2.150412 2.099222 3.125553 8.884122 16.348405 33 H 2.153578 3.243606 2.133423 6.574588 13.977537 34 H 3.947950 4.044239 3.538139 5.919954 13.360487 35 H 6.120889 5.170326 5.774945 8.116453 14.951852 36 H 6.244557 4.726479 4.192814 2.555148 9.744893 37 H 9.122489 8.784702 7.573075 3.348616 7.687204 38 H 11.046164 10.435404 9.311077 4.071091 5.635069 39 H 13.323837 12.508303 11.471172 5.821782 3.491888 40 H 12.634304 11.181047 10.528880 4.857619 3.495531 41 H 10.176789 8.775242 8.095023 2.470735 5.654988 42 H 4.224716 2.509639 2.055785 4.692580 11.865698 43 H 4.010582 3.253792 2.081090 4.499097 11.723029 11 12 13 14 15 11 C 0.000000 12 C 2.087115 0.000000 13 C 3.467049 2.523488 0.000000 14 C 4.263802 3.235840 1.550547 0.000000 15 C 3.968232 3.618321 2.530065 1.561200 0.000000 16 C 3.997293 3.690580 3.519437 2.559269 1.396112 17 C 4.341358 4.609214 4.641560 3.831551 2.400515 18 C 4.693632 5.371401 5.025870 4.365268 2.806719 19 C 4.629901 5.285113 4.366344 3.846496 2.412620 20 C 4.268982 4.486392 3.128881 2.579595 1.394467 21 C 5.616315 4.628268 2.491940 1.476655 2.479991 22 C 6.768643 5.488765 3.510860 2.568002 3.708210 23 C 8.746962 7.119985 5.521242 4.731763 5.962649 24 C 8.947407 7.558500 5.590750 4.791487 5.882707 25 C 10.302432 8.977349 6.906584 6.157629 7.164206 26 C 11.398701 9.928617 8.003029 7.286280 8.372420 27 C 12.664401 11.252724 9.243205 8.548924 9.576949 28 C 12.944769 11.712999 9.530186 8.844696 9.741603 29 C 11.995924 10.924518 8.634777 7.945733 8.729500 30 C 10.655666 9.557662 7.296302 6.572692 7.394077 31 C 14.312899 13.115821 10.899374 10.235798 11.095337 32 H 1.081348 3.130509 4.454118 5.212828 4.706941 33 H 3.148196 1.080223 2.850083 3.357776 4.042885 34 H 4.207458 3.472958 3.749506 2.775084 2.170918 35 H 5.408521 6.286368 6.088376 5.452418 3.892838 36 H 5.900799 5.253151 2.939424 2.194332 2.701776 37 H 9.571725 7.831735 6.421789 5.678879 6.929330 38 H 11.357545 9.744477 8.022691 7.320425 8.495104 39 H 13.524027 12.026870 10.110708 9.432622 10.506802 40 H 12.398511 11.479463 9.109234 8.447711 9.106127 41 H 9.964786 9.032747 6.689563 5.968843 6.657350 42 H 3.760194 3.344547 1.088408 2.183482 2.840578 43 H 4.132381 2.787013 1.092934 2.156334 3.467321 16 17 18 19 20 16 C 0.000000 17 C 1.388353 0.000000 18 C 2.434937 1.396579 0.000000 19 C 2.778470 2.378296 1.378584 0.000000 20 C 2.397219 2.735237 2.388787 1.368581 0.000000 21 C 3.617866 4.777137 5.095906 4.356436 3.050693 22 C 4.639112 5.856949 6.296370 5.642046 4.384369 23 C 6.643519 7.910437 8.528024 8.005097 6.782707 24 C 6.752277 7.921046 8.320020 7.633858 6.438662 25 C 8.073526 9.172145 9.462520 8.707168 7.567695 26 C 9.200929 10.342884 10.725949 10.030299 8.876751 27 C 10.440372 11.531788 11.831964 11.086915 9.975630 28 C 10.689700 11.685566 11.823389 10.987714 9.948970 29 C 9.741399 10.667916 10.693924 9.797407 8.803874 30 C 8.404382 9.375873 9.463195 8.592031 7.544048 31 C 12.053435 13.010406 13.092340 12.232277 11.235926 32 H 4.634025 4.677682 4.850171 4.881709 4.795535 33 H 4.056444 5.134634 6.054070 6.009847 5.109516 34 H 1.083190 2.136054 3.403745 3.860393 3.394074 35 H 3.403576 2.144464 1.088885 2.175403 3.392690 36 H 3.991404 4.934294 4.950594 3.987147 2.738744 37 H 7.513967 8.793438 9.488160 9.027268 7.814647 38 H 9.227750 10.432212 10.946670 10.338686 9.151408 39 H 11.322941 12.441790 12.801590 12.093940 10.969529 40 H 10.160195 10.992377 10.884548 9.927886 9.019891 41 H 7.728977 8.625882 8.602174 7.669488 6.665813 42 H 4.038222 4.978854 5.063715 4.153454 2.932367 43 H 4.373894 5.592078 6.075575 5.436562 4.163716 21 22 23 24 25 21 C 0.000000 22 C 1.380577 0.000000 23 C 3.796998 2.433208 0.000000 24 C 3.531880 2.226754 1.401844 0.000000 25 C 4.807414 3.603292 2.543520 1.465429 0.000000 26 C 6.023211 4.727267 3.003310 2.502447 1.402783 27 C 7.224182 5.985538 4.387277 3.771351 2.422995 28 C 7.427358 6.336562 5.207510 4.264295 2.799009 29 C 6.484652 5.553409 4.962570 3.754875 2.422926 30 C 5.118571 4.170421 3.791661 2.478457 1.403348 31 C 8.803716 7.746080 6.606295 5.689019 4.223746 32 H 6.531387 7.739790 9.782340 9.933090 11.267416 33 H 4.655872 5.267938 6.580941 7.197329 8.636941 34 H 3.915579 4.709728 6.422814 6.752629 8.133805 35 H 6.147354 7.325415 9.531847 9.295895 10.394038 36 H 1.084962 2.085118 4.464076 3.872193 4.929151 37 H 4.844217 3.496963 1.081575 2.235702 2.927747 38 H 6.197157 4.835417 2.689530 2.737023 2.165814 39 H 8.157605 6.873626 5.039939 4.647863 3.407047 40 H 6.971253 6.198704 5.911003 4.624956 3.407572 41 H 4.492344 3.783642 4.070276 2.669755 2.148898 42 H 2.685064 3.811780 5.958577 5.785389 6.973297 43 H 2.786066 3.417131 5.054781 5.272121 6.586165 26 27 28 29 30 26 C 0.000000 27 C 1.384605 0.000000 28 C 2.411938 1.403417 0.000000 29 C 2.791489 2.430223 1.403983 0.000000 30 C 2.417983 2.791497 2.411880 1.383929 0.000000 31 C 3.713633 2.449047 1.424737 2.451058 3.714444 32 H 12.397684 13.646034 13.875022 12.880078 11.554338 33 H 9.472973 10.825490 11.402942 10.725317 9.359622 34 H 9.148016 10.439611 10.826013 9.989772 8.634525 35 H 11.662493 12.734660 12.677309 11.524310 10.335027 36 H 6.256157 7.331682 7.328538 6.236665 4.935975 37 H 2.861563 4.192141 5.248079 5.290869 4.308123 38 H 1.085160 2.130735 3.389052 3.876575 3.407963 39 H 2.147535 1.084399 2.158571 3.411858 3.875875 40 H 3.876104 3.411692 2.158804 1.084639 2.147564 41 H 3.396684 3.875845 3.399027 2.146288 1.084434 42 H 8.152147 9.305702 9.444648 8.451774 7.167975 43 H 7.561884 8.819625 9.216066 8.439146 7.117470 31 32 33 34 35 31 C 0.000000 32 H 15.228761 0.000000 33 H 12.816333 4.163645 0.000000 34 H 12.215197 4.928779 3.587751 0.000000 35 H 13.912898 5.381017 6.997527 4.274957 0.000000 36 H 8.643171 6.715060 5.452032 4.528142 5.948597 37 H 6.573445 10.624831 7.185039 7.187809 10.484103 38 H 4.577731 12.388905 9.183505 9.049568 11.908167 39 H 2.670914 14.526164 11.532990 11.255070 13.710175 40 H 2.673275 13.230412 11.367177 10.507535 11.660087 41 H 4.594330 10.815230 8.946624 8.072315 9.452494 42 H 10.764647 4.604251 3.835671 4.497918 6.088081 43 H 10.588077 5.162835 2.769611 4.404109 7.145579 36 37 38 39 40 36 H 0.000000 37 H 5.542785 0.000000 38 H 6.603334 2.179489 0.000000 39 H 8.331762 4.632025 2.455068 0.000000 40 H 6.565644 6.318547 4.961159 4.305790 0.000000 41 H 4.129493 4.797660 4.300794 4.960239 2.480673 42 H 2.720790 6.919307 8.301827 10.224603 8.814812 43 H 3.395512 5.863221 7.490065 9.623161 8.999798 41 42 43 41 H 0.000000 42 H 6.461343 0.000000 43 H 6.643518 1.782070 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): 0.3451356 0.0570198 0.0542901 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 2809.4972653479 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ 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-31113.chk" B after Tr= 0.000003 -0.000002 0.000001 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37065675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 184. Iteration 1 A*A^-1 deviation from orthogonality is 1.84D-15 for 2155 1846. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 184. Iteration 1 A^-1*A deviation from orthogonality is 2.67D-15 for 2672 2463. Error on total polarization charges = 0.00899 SCF Done: E(RM06L) = -1754.61474981 A.U. after 5 cycles NFock= 5 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 -0.000000694 0.000000294 0.000000626 2 9 0.000001877 -0.000000986 -0.000000773 3 9 0.000001297 -0.000000815 -0.000000563 4 8 0.000000297 -0.000000632 0.000000509 5 1 0.000000108 -0.000000317 0.000000242 6 7 0.000001600 -0.000002007 0.000001254 7 7 0.000000663 -0.000001851 0.000000654 8 7 0.000001898 -0.000001474 0.000001095 9 7 -0.000000599 0.000000603 0.000000036 10 7 -0.000002771 0.000002828 -0.000001126 11 6 0.000002396 -0.000002172 0.000001025 12 6 0.000000207 -0.000001503 0.000001266 13 6 0.000000743 -0.000001018 0.000000848 14 6 0.000000545 -0.000000599 0.000000057 15 6 0.000001110 -0.000000604 -0.000000248 16 6 0.000001323 -0.000000826 -0.000000195 17 6 0.000001893 -0.000000738 -0.000000519 18 6 0.000002169 -0.000001000 -0.000001046 19 6 0.000002034 -0.000000641 -0.000000907 20 6 0.000001746 -0.000000728 -0.000000231 21 6 0.000000248 -0.000000062 0.000000128 22 6 -0.000000484 0.000000000 -0.000000081 23 6 -0.000001608 0.000000692 0.000000385 24 6 -0.000001080 0.000000873 -0.000000008 25 6 -0.000001518 0.000001282 -0.000000266 26 6 -0.000002174 0.000001620 0.000000004 27 6 -0.000002436 0.000001892 -0.000000367 28 6 -0.000002172 0.000002104 -0.000000708 29 6 -0.000001572 0.000001784 -0.000000907 30 6 -0.000001248 0.000001371 -0.000000667 31 6 -0.000002566 0.000002558 -0.000000802 32 1 0.000002342 -0.000002366 0.000000908 33 1 0.000000551 -0.000001529 0.000001452 34 1 0.000001005 -0.000000730 -0.000000032 35 1 0.000002623 -0.000000877 -0.000001315 36 1 0.000000455 -0.000000118 -0.000000260 37 1 -0.000001855 0.000000946 0.000000581 38 1 -0.000002371 0.000001505 0.000000276 39 1 -0.000002936 0.000002195 -0.000000086 40 1 -0.000001368 0.000001919 -0.000001195 41 1 -0.000000794 0.000001176 -0.000000794 42 1 0.000000874 -0.000001023 0.000000597 43 1 0.000000240 -0.000001027 0.000001154 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002936 RMS 0.000001300 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000415 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= -3.09D-11 DEPred=-1.29D-11 R= 2.39D+00 Trust test= 2.39D+00 RLast= 3.76D-05 DXMaxT set to 8.91D-02 ITU= 0 0 -1 0 0 -1 0 0 0 0 0 0 0 0 1 1 1 0 1 0 ITU= -1 1 0 Eigenvalues --- 0.00210 0.00434 0.00638 0.00949 0.01134 Eigenvalues --- 0.01262 0.01514 0.01572 0.01652 0.01799 Eigenvalues --- 0.01806 0.01832 0.02000 0.02040 0.02046 Eigenvalues --- 0.02080 0.02116 0.02122 0.02127 0.02170 Eigenvalues --- 0.02173 0.02193 0.02206 0.02212 0.02237 Eigenvalues --- 0.02265 0.02291 0.02352 0.02449 0.02462 Eigenvalues --- 0.02473 0.03220 0.03650 0.04560 0.05184 Eigenvalues --- 0.05536 0.06527 0.06925 0.07083 0.07499 Eigenvalues --- 0.08487 0.08541 0.09229 0.12737 0.13726 Eigenvalues --- 0.15225 0.15610 0.15859 0.15978 0.15995 Eigenvalues --- 0.16003 0.16010 0.16013 0.16039 0.16209 Eigenvalues --- 0.16341 0.17703 0.20277 0.21098 0.22074 Eigenvalues --- 0.22916 0.23105 0.23313 0.23643 0.23833 Eigenvalues --- 0.24021 0.24274 0.24777 0.24835 0.24982 Eigenvalues --- 0.24997 0.25358 0.25435 0.26010 0.26089 Eigenvalues --- 0.26706 0.30881 0.32146 0.33547 0.34112 Eigenvalues --- 0.34285 0.34612 0.34851 0.35033 0.35102 Eigenvalues --- 0.35145 0.35191 0.35285 0.35481 0.35648 Eigenvalues --- 0.35829 0.36204 0.36665 0.37810 0.39796 Eigenvalues --- 0.40472 0.41380 0.41675 0.41959 0.42308 Eigenvalues --- 0.43366 0.44041 0.44539 0.44835 0.45362 Eigenvalues --- 0.45790 0.46438 0.46690 0.46759 0.48897 Eigenvalues --- 0.49108 0.50972 0.51131 0.51449 0.52466 Eigenvalues --- 0.53198 0.54446 0.54823 0.55400 0.56255 Eigenvalues --- 0.58940 0.65603 1.22489 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 23 22 21 20 19 18 17 16 15 14 RFO step: Lambda=-1.04544788D-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= 2.09828553D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000542 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 3.37747 -0.00000 0.00000 0.00000 0.00000 3.37747 R2 3.19542 0.00000 0.00000 -0.00000 -0.00000 3.19542 R3 2.55074 0.00000 0.00000 0.00000 0.00000 2.55074 R4 2.59195 -0.00000 0.00000 -0.00000 -0.00000 2.59195 R5 1.82729 0.00000 0.00000 0.00000 0.00000 1.82729 R6 2.67764 0.00000 0.00000 0.00000 0.00000 2.67764 R7 2.57155 -0.00000 0.00000 -0.00000 -0.00000 2.57155 R8 2.49834 0.00000 0.00000 0.00000 0.00000 2.49834 R9 2.57343 -0.00000 0.00000 0.00000 0.00000 2.57343 R10 2.50374 0.00000 0.00000 0.00000 0.00000 2.50374 R11 2.55219 -0.00000 0.00000 -0.00000 -0.00000 2.55219 R12 2.72648 -0.00000 0.00000 0.00000 0.00000 2.72648 R13 2.53934 0.00000 0.00000 0.00000 0.00000 2.53934 R14 2.53887 -0.00000 0.00000 -0.00000 -0.00000 2.53887 R15 2.20870 -0.00000 0.00000 -0.00000 -0.00000 2.20870 R16 2.04345 0.00000 0.00000 0.00000 0.00000 2.04345 R17 2.04133 0.00000 0.00000 0.00000 0.00000 2.04133 R18 2.93011 -0.00000 0.00000 -0.00000 -0.00000 2.93011 R19 2.05679 0.00000 0.00000 0.00000 0.00000 2.05679 R20 2.06535 0.00000 0.00000 0.00000 0.00000 2.06535 R21 2.95024 -0.00000 0.00000 -0.00000 -0.00000 2.95024 R22 2.79047 0.00000 0.00000 0.00000 0.00000 2.79047 R23 2.63827 0.00000 0.00000 0.00000 0.00000 2.63827 R24 2.63516 -0.00000 0.00000 -0.00000 -0.00000 2.63516 R25 2.62361 0.00000 0.00000 0.00000 0.00000 2.62361 R26 2.04693 0.00000 0.00000 0.00000 0.00000 2.04693 R27 2.63915 0.00000 0.00000 0.00000 0.00000 2.63915 R28 2.60515 0.00000 0.00000 0.00000 0.00000 2.60515 R29 2.05770 0.00000 0.00000 0.00000 0.00000 2.05770 R30 2.58624 0.00000 0.00000 0.00000 0.00000 2.58624 R31 2.60891 0.00000 0.00000 0.00000 0.00000 2.60891 R32 2.05028 0.00000 0.00000 0.00000 0.00000 2.05028 R33 2.64910 -0.00000 0.00000 -0.00000 -0.00000 2.64910 R34 2.04388 -0.00000 0.00000 -0.00000 -0.00000 2.04388 R35 2.76926 -0.00000 0.00000 -0.00000 -0.00000 2.76926 R36 2.65088 -0.00000 0.00000 -0.00000 -0.00000 2.65088 R37 2.65194 -0.00000 0.00000 -0.00000 -0.00000 2.65194 R38 2.61652 -0.00000 0.00000 -0.00000 -0.00000 2.61652 R39 2.05066 -0.00000 0.00000 -0.00000 -0.00000 2.05066 R40 2.65207 0.00000 0.00000 0.00000 0.00000 2.65207 R41 2.04922 0.00000 0.00000 0.00000 0.00000 2.04922 R42 2.65314 0.00000 0.00000 0.00000 0.00000 2.65314 R43 2.69236 0.00000 0.00000 0.00000 0.00000 2.69236 R44 2.61525 0.00000 0.00000 0.00000 0.00000 2.61525 R45 2.04967 0.00000 0.00000 0.00000 0.00000 2.04967 R46 2.04928 0.00000 0.00000 0.00000 0.00000 2.04928 A1 1.54876 0.00000 0.00000 0.00000 0.00000 1.54876 A2 1.89440 -0.00000 0.00000 -0.00000 -0.00000 1.89440 A3 1.78259 -0.00000 0.00000 -0.00000 -0.00000 1.78259 A4 1.77483 0.00000 0.00000 0.00000 0.00000 1.77483 A5 1.91569 -0.00000 0.00000 -0.00000 -0.00000 1.91569 A6 2.10484 0.00000 0.00000 -0.00000 -0.00000 2.10484 A7 2.25471 -0.00000 0.00000 -0.00000 -0.00000 2.25471 A8 1.95331 0.00000 0.00000 0.00000 0.00000 1.95331 A9 2.02189 -0.00000 0.00000 -0.00000 -0.00000 2.02189 A10 2.14687 0.00000 0.00000 0.00000 0.00000 2.14687 A11 2.11438 0.00000 0.00000 0.00000 0.00000 2.11438 A12 1.92963 0.00000 0.00000 0.00000 0.00000 1.92963 A13 2.21842 -0.00000 0.00000 -0.00000 -0.00000 2.21842 A14 2.13513 0.00000 0.00000 -0.00000 -0.00000 2.13513 A15 1.94469 -0.00000 0.00000 -0.00000 -0.00000 1.94469 A16 1.88143 0.00000 0.00000 0.00000 0.00000 1.88143 A17 1.91182 0.00000 0.00000 0.00000 0.00000 1.91182 A18 1.92755 0.00000 0.00000 -0.00000 -0.00000 1.92755 A19 1.88611 0.00000 0.00000 0.00000 0.00000 1.88611 A20 1.91224 -0.00000 0.00000 0.00000 0.00000 1.91224 A21 1.81939 0.00000 0.00000 -0.00000 -0.00000 1.81939 A22 1.94194 -0.00000 0.00000 0.00000 0.00000 1.94194 A23 1.95842 0.00000 0.00000 0.00000 0.00000 1.95842 A24 1.89880 -0.00000 0.00000 -0.00000 -0.00000 1.89880 A25 1.93358 -0.00000 0.00000 -0.00000 -0.00000 1.93358 A26 1.90962 0.00000 0.00000 0.00000 0.00000 1.90962 A27 2.09010 0.00000 0.00000 0.00000 0.00000 2.09010 A28 2.11988 -0.00000 0.00000 -0.00000 -0.00000 2.11988 A29 2.06678 0.00000 0.00000 -0.00000 -0.00000 2.06678 A30 2.07883 -0.00000 0.00000 0.00000 0.00000 2.07883 A31 2.12452 0.00000 0.00000 0.00000 0.00000 2.12452 A32 2.07836 -0.00000 0.00000 -0.00000 -0.00000 2.07836 A33 2.06732 -0.00000 0.00000 -0.00000 -0.00000 2.06732 A34 2.08708 -0.00000 0.00000 0.00000 0.00000 2.08708 A35 2.12808 0.00000 0.00000 0.00000 0.00000 2.12808 A36 2.05879 0.00000 0.00000 0.00000 0.00000 2.05879 A37 2.07248 0.00000 0.00000 0.00000 0.00000 2.07248 A38 2.15116 -0.00000 0.00000 -0.00000 -0.00000 2.15116 A39 2.10856 -0.00000 0.00000 -0.00000 -0.00000 2.10856 A40 2.05762 -0.00000 0.00000 -0.00000 -0.00000 2.05762 A41 2.10054 0.00000 0.00000 -0.00000 -0.00000 2.10054 A42 2.12330 -0.00000 0.00000 0.00000 0.00000 2.12330 A43 2.23337 0.00000 0.00000 0.00000 0.00000 2.23337 A44 2.04300 0.00000 0.00000 0.00000 0.00000 2.04300 A45 2.00659 -0.00000 0.00000 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2.09289 -0.00000 0.00000 -0.00000 -0.00000 2.09289 A65 2.09407 0.00000 0.00000 0.00000 0.00000 2.09407 A66 2.09623 -0.00000 0.00000 0.00000 0.00000 2.09623 A67 2.09075 0.00000 0.00000 0.00000 0.00000 2.09075 A68 2.09061 -0.00000 0.00000 -0.00000 -0.00000 2.09061 A69 2.10182 0.00000 0.00000 0.00000 0.00000 2.10182 A70 2.10746 0.00000 0.00000 0.00000 0.00000 2.10746 A71 2.07573 0.00000 0.00000 0.00000 0.00000 2.07573 A72 2.09999 -0.00000 0.00000 -0.00000 -0.00000 2.09999 A73 3.14126 -0.00000 0.00000 -0.00000 -0.00000 3.14126 A74 3.14174 0.00000 0.00000 -0.00000 -0.00000 3.14174 D1 -0.01447 0.00000 0.00000 0.00000 0.00000 -0.01447 D2 3.07016 0.00000 0.00000 0.00000 0.00000 3.07017 D3 0.00523 -0.00000 0.00000 -0.00000 -0.00000 0.00522 D4 3.13720 -0.00000 0.00000 -0.00000 -0.00000 3.13720 D5 -2.98115 0.00000 0.00000 -0.00000 -0.00000 -2.98115 D6 -0.93748 -0.00000 0.00000 -0.00000 -0.00000 -0.93748 D7 1.20867 0.00000 0.00000 -0.00000 -0.00000 1.20867 D8 0.00344 -0.00000 0.00000 -0.00000 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-3.06685 -0.00000 0.00000 -0.00000 -0.00000 -3.06685 D28 -0.01621 -0.00000 0.00000 -0.00000 -0.00000 -0.01621 D29 3.13160 0.00000 0.00000 0.00000 0.00000 3.13160 D30 1.18788 -0.00000 0.00000 -0.00001 -0.00001 1.18788 D31 -0.88543 -0.00000 0.00000 -0.00001 -0.00001 -0.88544 D32 -2.98528 -0.00000 0.00000 -0.00001 -0.00001 -2.98528 D33 -3.00478 -0.00000 0.00000 -0.00001 -0.00001 -3.00479 D34 1.20508 -0.00000 0.00000 -0.00001 -0.00001 1.20508 D35 -0.89476 -0.00000 0.00000 -0.00001 -0.00001 -0.89477 D36 -0.91333 -0.00000 0.00000 -0.00001 -0.00001 -0.91334 D37 -2.98665 0.00000 0.00000 -0.00001 -0.00001 -2.98665 D38 1.19670 -0.00000 0.00000 -0.00001 -0.00001 1.19669 D39 -0.08573 0.00000 0.00000 -0.00000 -0.00000 -0.08573 D40 -3.10386 0.00000 0.00000 0.00000 0.00000 -3.10386 D41 1.90897 0.00000 0.00000 -0.00000 -0.00000 1.90896 D42 -1.10917 0.00000 0.00000 0.00000 0.00000 -1.10917 D43 -2.25964 -0.00000 0.00000 -0.00000 -0.00000 -2.25964 D44 1.00542 -0.00000 0.00000 -0.00000 -0.00000 1.00542 D45 0.20902 0.00000 0.00000 0.00000 0.00000 0.20902 D46 -2.95686 -0.00000 0.00000 0.00000 0.00000 -2.95686 D47 -1.81651 -0.00000 0.00000 0.00000 0.00000 -1.81651 D48 1.30079 -0.00000 0.00000 0.00000 0.00000 1.30079 D49 2.37329 0.00000 0.00000 0.00000 0.00000 2.37329 D50 -0.79259 0.00000 0.00000 0.00000 0.00000 -0.79259 D51 -3.03945 0.00000 0.00000 0.00000 0.00000 -3.03945 D52 0.04332 0.00000 0.00000 0.00000 0.00000 0.04332 D53 -0.01758 -0.00000 0.00000 -0.00000 -0.00000 -0.01758 D54 3.06520 -0.00000 0.00000 -0.00000 -0.00000 3.06519 D55 -0.00993 0.00000 0.00000 0.00000 0.00000 -0.00993 D56 3.06885 -0.00000 0.00000 -0.00000 -0.00000 3.06885 D57 -3.02966 0.00000 0.00000 0.00000 0.00000 -3.02966 D58 0.04912 0.00000 0.00000 0.00000 0.00000 0.04912 D59 -3.13886 0.00000 0.00000 0.00000 0.00000 -3.13886 D60 -0.03775 0.00000 0.00000 0.00000 0.00000 -0.03775 D61 0.05998 0.00000 0.00000 0.00000 0.00000 0.05998 D62 -3.12210 0.00000 0.00000 0.00000 0.00000 -3.12210 D63 -3.12092 -0.00000 0.00000 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0.05963 D82 -3.08472 0.00000 0.00000 0.00000 0.00000 -3.08472 D83 3.14051 0.00000 0.00000 -0.00000 -0.00000 3.14051 D84 0.00435 0.00000 0.00000 -0.00000 -0.00000 0.00435 D85 0.00166 -0.00000 0.00000 -0.00000 -0.00000 0.00166 D86 -3.13450 -0.00000 0.00000 -0.00000 -0.00000 -3.13450 D87 -3.14061 -0.00000 0.00000 0.00000 0.00000 -3.14061 D88 0.00126 -0.00000 0.00000 0.00000 0.00000 0.00126 D89 -0.00170 0.00000 0.00000 0.00000 0.00000 -0.00170 D90 3.14016 0.00000 0.00000 0.00000 0.00000 3.14016 D91 -0.00067 0.00000 0.00000 0.00000 0.00000 -0.00067 D92 -3.14026 0.00000 0.00000 0.00000 0.00000 -3.14026 D93 3.13559 0.00000 0.00000 -0.00000 -0.00000 3.13559 D94 -0.00400 0.00000 0.00000 0.00000 0.00000 -0.00400 D95 -0.00031 -0.00000 0.00000 0.00000 0.00000 -0.00031 D96 -3.14055 -0.00000 0.00000 0.00000 0.00000 -3.14055 D97 3.13929 -0.00000 0.00000 0.00000 0.00000 3.13929 D98 -0.00095 -0.00000 0.00000 0.00000 0.00000 -0.00095 D99 0.00027 -0.00000 0.00000 -0.00000 -0.00000 0.00027 D100 -3.14128 -0.00000 0.00000 -0.00000 -0.00000 -3.14128 D101 3.14051 0.00000 0.00000 -0.00000 -0.00000 3.14051 D102 -0.00105 0.00000 0.00000 -0.00000 -0.00000 -0.00105 D103 0.00075 0.00000 0.00000 0.00000 0.00000 0.00075 D104 -3.14112 -0.00000 0.00000 0.00000 0.00000 -3.14112 D105 -3.14088 0.00000 0.00000 0.00000 0.00000 -3.14088 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 0.000032 0.000006 NO RMS Displacement 0.000005 0.000004 NO Predicted change in Energy=-1.308351D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.180331 5.356044 7.776279 2 9 0 0.038920 7.366193 1.074191 3 9 0 2.832574 10.168414 4.824942 4 8 0 2.571654 5.935423 5.053349 5 1 0 1.621678 5.755021 5.050573 6 7 0 4.941640 6.171160 1.646382 7 7 0 4.795598 8.216442 2.633657 8 7 0 4.642097 7.222541 3.551860 9 7 0 1.775804 7.736498 8.787856 10 7 0 0.075885 9.100501 16.077805 11 6 0 4.975297 7.525439 1.517575 12 6 0 4.720111 6.020540 2.941025 13 6 0 4.282892 7.530884 4.914776 14 6 0 2.764122 7.335311 5.158257 15 6 0 1.974455 8.100076 4.049697 16 6 0 1.292432 7.382895 3.065001 17 6 0 0.697621 8.072567 2.017110 18 6 0 0.723099 9.466877 1.941704 19 6 0 1.426423 10.153699 2.908195 20 6 0 2.049096 9.487265 3.928566 21 6 0 2.374952 7.854366 6.484772 22 6 0 2.090506 7.134917 7.628221 23 6 0 1.808639 5.511395 9.418536 24 6 0 1.628259 6.851601 9.787965 25 6 0 1.295857 7.313944 11.138235 26 6 0 1.197029 6.420216 12.214936 27 6 0 0.883239 6.873851 13.484928 28 6 0 0.661666 8.242658 13.701387 29 6 0 0.759292 9.145633 12.630745 30 6 0 1.073599 8.680785 11.365681 31 6 0 0.339788 8.714096 15.006767 32 1 0 5.146541 8.023233 0.573016 33 1 0 4.613204 5.090524 3.480027 34 1 0 1.260761 6.300172 3.067926 35 1 0 0.159084 9.958908 1.150842 36 1 0 2.321292 8.932212 6.596626 37 1 0 1.727354 4.632831 10.044093 38 1 0 1.370523 5.359171 12.067772 39 1 0 0.809583 6.177925 14.313289 40 1 0 0.587910 10.203110 12.800486 41 1 0 1.151653 9.370700 10.532662 42 1 0 4.569198 8.562854 5.108941 43 1 0 4.823341 6.867105 5.594348 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.317399 0.000000 3 F 5.682843 5.452071 0.000000 4 O 2.811256 4.929051 4.247170 0.000000 5 H 2.810827 4.573031 4.582054 0.966958 0.000000 6 N 6.772361 5.078599 5.525345 4.156901 4.773242 7 N 6.439569 5.077484 3.530636 4.000486 4.687627 8 N 5.233528 5.229600 3.684193 2.863194 3.677321 9 N 2.617917 7.915461 4.768193 4.221823 4.232882 10 N 9.346924 15.103563 11.634719 11.738195 11.626760 11 C 7.189540 4.958807 4.745025 4.561508 5.182975 12 C 5.501974 5.216263 4.931206 3.014138 3.757790 13 C 4.163999 5.726126 3.011321 2.343723 3.202218 14 C 3.333518 4.909916 2.853463 1.416946 1.952971 15 C 4.632441 3.624709 2.369683 2.459610 2.574003 16 C 5.205057 2.352636 3.637107 2.772203 2.588604 17 C 6.538039 1.349796 4.102989 4.159102 3.927697 18 C 7.284554 2.373510 3.640756 5.056743 4.924468 19 C 6.876344 3.613713 2.377267 4.868993 4.896558 20 C 5.647044 4.084998 1.371602 3.762152 3.920617 21 C 2.819127 5.913522 2.884314 2.402083 2.651716 22 C 1.787282 6.871521 4.196562 2.881016 2.961112 23 C 1.690946 8.729277 6.620979 4.451612 4.378745 24 C 2.566779 8.872467 6.089599 4.913854 4.862655 25 C 3.989789 10.142367 7.096983 6.368188 6.292538 26 C 4.669156 11.240653 8.446064 7.308416 7.207697 27 C 6.047716 12.449164 9.468337 8.650024 8.540224 28 C 6.763563 12.672887 9.338771 9.152046 9.052433 29 C 6.320298 11.714917 8.140954 8.426567 8.348590 30 C 5.016230 10.426576 6.934572 7.044623 6.981481 31 C 8.181935 14.000858 10.582937 10.572264 10.465427 32 H 8.234032 5.174038 5.294820 5.573363 6.133349 33 H 4.944406 5.647193 5.546567 2.712402 3.443458 34 H 4.889332 2.569879 4.530011 2.406945 2.087664 35 H 8.316743 2.596630 4.548677 6.102334 5.917749 36 H 3.768345 6.177291 2.220015 3.380107 3.601983 37 H 2.423058 9.527918 7.687894 5.226578 5.119152 38 H 4.367232 11.254338 8.816177 7.139812 7.032841 39 H 6.729557 13.314639 10.490244 9.429220 9.307860 40 H 7.160482 12.077064 8.285470 9.064575 8.995294 41 H 4.977277 9.732364 6.003324 6.621208 6.583871 42 H 4.806766 6.183415 2.382087 3.301010 4.071267 43 H 3.745615 6.600878 3.931129 2.496159 3.432648 6 7 8 9 10 6 N 0.000000 7 N 2.275790 0.000000 8 N 2.196810 1.361800 0.000000 9 N 7.967023 6.871948 5.991281 0.000000 10 N 15.508790 14.275937 13.463890 7.608783 0.000000 11 C 1.360807 1.324922 2.083528 7.945961 15.442972 12 C 1.322067 2.218594 1.350560 6.767488 14.269898 13 C 3.600722 2.436465 1.442790 4.618281 12.032283 14 C 4.293029 3.358109 2.473867 3.783082 11.383279 15 C 4.277946 3.158727 2.852055 4.756239 12.218053 16 C 4.098476 3.626711 3.388658 5.754107 13.181928 17 C 4.665242 4.146595 4.317047 6.864286 14.111922 18 C 5.361441 4.315974 4.794600 7.139481 14.155651 19 C 5.459811 3.896111 4.398472 6.366737 13.280505 20 C 4.956988 3.291664 3.463313 5.172289 12.314510 21 C 5.729841 4.563081 3.760468 2.382660 9.943081 22 C 6.696282 5.782118 4.809887 1.343760 8.906048 23 C 8.405793 7.891374 6.736051 2.312989 7.760798 24 C 8.816284 7.942226 6.936124 1.343514 6.857806 25 C 10.231958 9.240700 8.292090 2.435813 5.392538 26 C 11.215100 10.391200 9.357409 3.716511 4.833493 27 C 12.534575 11.612889 10.626215 4.858325 3.511809 28 C 12.958874 11.814598 10.949765 5.063624 2.593530 29 C 12.124180 10.821133 10.059851 4.217434 3.514443 30 C 10.757543 9.503533 8.713004 2.833717 4.834843 31 C 14.357696 13.160385 12.326779 6.456987 1.168793 32 H 2.150412 2.099222 3.125553 8.884125 16.348411 33 H 2.153578 3.243605 2.133423 6.574577 13.977525 34 H 3.947949 4.044225 3.538134 5.919958 13.360491 35 H 6.120902 5.170319 5.774946 8.116457 14.951856 36 H 6.244561 4.726483 4.192816 2.555148 9.744893 37 H 9.122480 8.784700 7.573072 3.348616 7.687204 38 H 11.046156 10.435404 9.311074 4.071091 5.635069 39 H 13.323831 12.508304 11.471170 5.821782 3.491888 40 H 12.634303 11.181051 10.528879 4.857619 3.495531 41 H 10.176789 8.775245 8.095022 2.470735 5.654989 42 H 4.224716 2.509639 2.055785 4.692583 11.865703 43 H 4.010582 3.253793 2.081091 4.499091 11.723023 11 12 13 14 15 11 C 0.000000 12 C 2.087115 0.000000 13 C 3.467049 2.523488 0.000000 14 C 4.263803 3.235836 1.550547 0.000000 15 C 3.968237 3.618321 2.530064 1.561200 0.000000 16 C 3.997293 3.690578 3.519435 2.559269 1.396112 17 C 4.341360 4.609215 4.641558 3.831550 2.400515 18 C 4.693640 5.371404 5.025868 4.365267 2.806719 19 C 4.629913 5.285117 4.366342 3.846496 2.412620 20 C 4.268993 4.486395 3.128879 2.579595 1.394467 21 C 5.616318 4.628264 2.491939 1.476655 2.479992 22 C 6.768643 5.488758 3.510859 2.568003 3.708212 23 C 8.746958 7.119975 5.521243 4.731764 5.962650 24 C 8.947406 7.558492 5.590749 4.791488 5.882709 25 C 10.302433 8.977342 6.906583 6.157629 7.164208 26 C 11.398700 9.928608 8.003029 7.286281 8.372422 27 C 12.664401 11.252716 9.243205 8.548925 9.576950 28 C 12.944771 11.712991 9.530185 8.844697 9.741605 29 C 11.995928 10.924512 8.634775 7.945733 8.729502 30 C 10.655668 9.557656 7.296301 6.572692 7.394078 31 C 14.312901 13.115815 10.899373 10.235799 11.095339 32 H 1.081349 3.130509 4.454119 5.212830 4.706946 33 H 3.148196 1.080223 2.850082 3.357772 4.042885 34 H 4.207452 3.472953 3.749504 2.775084 2.170919 35 H 5.408529 6.286372 6.088374 5.452418 3.892838 36 H 5.900806 5.253150 2.939424 2.194332 2.701776 37 H 9.571720 7.831725 6.421790 5.678880 6.929331 38 H 11.357543 9.744468 8.022692 7.320426 8.495106 39 H 13.524026 12.026861 10.110709 9.432623 10.506804 40 H 12.398515 11.479458 9.109232 8.447711 9.106128 41 H 9.964790 9.032741 6.689561 5.968843 6.657352 42 H 3.760194 3.344547 1.088409 2.183482 2.840573 43 H 4.132381 2.787015 1.092934 2.156334 3.467321 16 17 18 19 20 16 C 0.000000 17 C 1.388353 0.000000 18 C 2.434937 1.396579 0.000000 19 C 2.778471 2.378296 1.378584 0.000000 20 C 2.397219 2.735236 2.388787 1.368581 0.000000 21 C 3.617867 4.777138 5.095907 4.356437 3.050693 22 C 4.639115 5.856951 6.296373 5.642047 4.384370 23 C 6.643522 7.910440 8.528027 8.005099 6.782708 24 C 6.752281 7.921050 8.320024 7.633861 6.438663 25 C 8.073529 9.172149 9.462524 8.707171 7.567696 26 C 9.200932 10.342887 10.725952 10.030301 8.876752 27 C 10.440376 11.531792 11.831967 11.086918 9.975631 28 C 10.689703 11.685570 11.823393 10.987717 9.948971 29 C 9.741403 10.667920 10.693928 9.797410 8.803875 30 C 8.404385 9.375877 9.463199 8.592033 7.544050 31 C 12.053439 13.010410 13.092344 12.232280 11.235927 32 H 4.634024 4.677684 4.850180 4.881724 4.795547 33 H 4.056444 5.134637 6.054074 6.009851 5.109518 34 H 1.083190 2.136054 3.403745 3.860393 3.394074 35 H 3.403576 2.144464 1.088885 2.175404 3.392690 36 H 3.991404 4.934294 4.950594 3.987148 2.738744 37 H 7.513969 8.793440 9.488163 9.027269 7.814648 38 H 9.227753 10.432215 10.946673 10.338688 9.151409 39 H 11.322945 12.441793 12.801594 12.093943 10.969531 40 H 10.160198 10.992381 10.884551 9.927888 9.019893 41 H 7.728981 8.625887 8.602178 7.669491 6.665814 42 H 4.038216 4.978846 5.063707 4.153446 2.932360 43 H 4.373895 5.592078 6.075574 5.436559 4.163713 21 22 23 24 25 21 C 0.000000 22 C 1.380577 0.000000 23 C 3.796998 2.433208 0.000000 24 C 3.531880 2.226754 1.401844 0.000000 25 C 4.807414 3.603293 2.543520 1.465429 0.000000 26 C 6.023211 4.727267 3.003311 2.502447 1.402783 27 C 7.224182 5.985538 4.387277 3.771351 2.422995 28 C 7.427359 6.336562 5.207510 4.264295 2.799009 29 C 6.484652 5.553409 4.962570 3.754875 2.422926 30 C 5.118571 4.170421 3.791660 2.478457 1.403348 31 C 8.803717 7.746080 6.606295 5.689019 4.223746 32 H 6.531391 7.739791 9.782338 9.933092 11.267418 33 H 4.655865 5.267928 6.580927 7.197317 8.636929 34 H 3.915581 4.709731 6.422817 6.752633 8.133809 35 H 6.147355 7.325418 9.531850 9.295898 10.394042 36 H 1.084962 2.085118 4.464076 3.872194 4.929151 37 H 4.844217 3.496963 1.081575 2.235701 2.927747 38 H 6.197158 4.835417 2.689530 2.737023 2.165814 39 H 8.157605 6.873626 5.039939 4.647863 3.407047 40 H 6.971253 6.198704 5.911003 4.624956 3.407572 41 H 4.492343 3.783642 4.070276 2.669754 2.148898 42 H 2.685066 3.811783 5.958582 5.785393 6.973301 43 H 2.786063 3.417127 5.054779 5.272117 6.586160 26 27 28 29 30 26 C 0.000000 27 C 1.384605 0.000000 28 C 2.411938 1.403417 0.000000 29 C 2.791489 2.430223 1.403983 0.000000 30 C 2.417983 2.791497 2.411880 1.383929 0.000000 31 C 3.713633 2.449047 1.424737 2.451058 3.714444 32 H 12.397685 13.646036 13.875027 12.880084 11.554343 33 H 9.472959 10.825477 11.402929 10.725306 9.359611 34 H 9.148019 10.439615 10.826017 9.989776 8.634529 35 H 11.662497 12.734664 12.677313 11.524315 10.335031 36 H 6.256157 7.331682 7.328538 6.236665 4.935974 37 H 2.861563 4.192141 5.248079 5.290869 4.308123 38 H 1.085160 2.130735 3.389052 3.876575 3.407963 39 H 2.147535 1.084399 2.158571 3.411858 3.875875 40 H 3.876104 3.411692 2.158804 1.084639 2.147564 41 H 3.396684 3.875845 3.399027 2.146288 1.084434 42 H 8.152152 9.305707 9.444652 8.451778 7.167978 43 H 7.561880 8.819621 9.216060 8.439139 7.117463 31 32 33 34 35 31 C 0.000000 32 H 15.228766 0.000000 33 H 12.816321 4.163645 0.000000 34 H 12.215201 4.928773 3.587750 0.000000 35 H 13.912903 5.381027 6.997532 4.274957 0.000000 36 H 8.643171 6.715069 5.452029 4.528143 5.948597 37 H 6.573446 10.624828 7.185025 7.187812 10.484106 38 H 4.577731 12.388904 9.183491 9.049572 11.908170 39 H 2.670914 14.526165 11.532976 11.255074 13.710179 40 H 2.673275 13.230420 11.367167 10.507539 11.660091 41 H 4.594330 10.815237 8.946614 8.072319 9.452499 42 H 10.764652 4.604252 3.835672 4.497914 6.088072 43 H 10.588071 5.162835 2.769612 4.404111 7.145578 36 37 38 39 40 36 H 0.000000 37 H 5.542785 0.000000 38 H 6.603334 2.179489 0.000000 39 H 8.331762 4.632025 2.455068 0.000000 40 H 6.565644 6.318547 4.961159 4.305790 0.000000 41 H 4.129493 4.797659 4.300794 4.960239 2.480673 42 H 2.720793 6.919313 8.301833 10.224609 8.814815 43 H 3.395508 5.863220 7.490063 9.623158 8.999791 41 42 43 41 H 0.000000 42 H 6.461345 0.000000 43 H 6.643510 1.782070 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): 0.3451357 0.0570198 0.0542901 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 2809.4972933588 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ 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-31113.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= 37065675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 3395. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2901 227. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 3395. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 1753 1229. Error on total polarization charges = 0.00899 SCF Done: E(RM06L) = -1754.61474981 A.U. after 5 cycles NFock= 5 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 -0.000000987 0.000000268 0.000000477 2 9 0.000001938 -0.000000938 -0.000000727 3 9 0.000001299 -0.000000693 -0.000000480 4 8 0.000000172 -0.000000527 0.000000669 5 1 0.000000128 -0.000000358 0.000000258 6 7 0.000001119 -0.000002058 0.000001217 7 7 0.000002303 -0.000001681 0.000000900 8 7 0.000000594 -0.000001459 0.000000705 9 7 -0.000000698 0.000000641 -0.000000098 10 7 -0.000002766 0.000002827 -0.000001140 11 6 0.000001623 -0.000002128 0.000001042 12 6 0.000001627 -0.000001685 0.000001481 13 6 0.000000555 -0.000001033 0.000000727 14 6 0.000000488 -0.000000603 0.000000258 15 6 0.000001045 -0.000000670 -0.000000291 16 6 0.000001226 -0.000000821 -0.000000193 17 6 0.000001894 -0.000000714 -0.000000519 18 6 0.000002200 -0.000000967 -0.000000993 19 6 0.000001961 -0.000000739 -0.000000988 20 6 0.000001680 -0.000000696 -0.000000366 21 6 0.000000226 -0.000000170 0.000000122 22 6 -0.000000251 0.000000060 0.000000057 23 6 -0.000001321 0.000000706 0.000000431 24 6 -0.000001218 0.000000877 -0.000000132 25 6 -0.000001531 0.000001293 -0.000000257 26 6 -0.000002172 0.000001602 0.000000036 27 6 -0.000002451 0.000001942 -0.000000330 28 6 -0.000002172 0.000002116 -0.000000711 29 6 -0.000001577 0.000001763 -0.000000862 30 6 -0.000001259 0.000001430 -0.000000636 31 6 -0.000002556 0.000002531 -0.000000855 32 1 0.000002291 -0.000002358 0.000000930 33 1 0.000000588 -0.000001528 0.000001442 34 1 0.000001001 -0.000000731 -0.000000003 35 1 0.000002641 -0.000000893 -0.000001282 36 1 0.000000457 -0.000000126 -0.000000277 37 1 -0.000001839 0.000000894 0.000000606 38 1 -0.000002364 0.000001480 0.000000269 39 1 -0.000002934 0.000002202 -0.000000108 40 1 -0.000001363 0.000001900 -0.000001201 41 1 -0.000000794 0.000001172 -0.000000799 42 1 0.000000906 -0.000001088 0.000000617 43 1 0.000000291 -0.000001039 0.000001004 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002934 RMS 0.000001295 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000355 RMS 0.000000066 Search for a local minimum. Step number 24 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 24 DE= 2.91D-11 DEPred=-1.31D-11 R=-2.22D+00 Trust test=-2.22D+00 RLast= 3.44D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 0 -1 0 0 0 0 0 0 0 0 1 1 1 0 1 ITU= 0 -1 1 0 Eigenvalues --- 0.00212 0.00449 0.00620 0.00950 0.01136 Eigenvalues --- 0.01261 0.01514 0.01573 0.01645 0.01800 Eigenvalues --- 0.01807 0.01832 0.02005 0.02040 0.02046 Eigenvalues --- 0.02082 0.02117 0.02122 0.02127 0.02170 Eigenvalues --- 0.02173 0.02193 0.02206 0.02212 0.02239 Eigenvalues --- 0.02273 0.02290 0.02352 0.02451 0.02462 Eigenvalues --- 0.02485 0.03276 0.03641 0.04624 0.05201 Eigenvalues --- 0.05537 0.06533 0.06889 0.07063 0.07469 Eigenvalues --- 0.08488 0.08557 0.09237 0.12740 0.13722 Eigenvalues --- 0.15205 0.15625 0.15857 0.15975 0.15995 Eigenvalues --- 0.16003 0.16011 0.16013 0.16039 0.16216 Eigenvalues --- 0.16331 0.17703 0.20305 0.21178 0.22074 Eigenvalues --- 0.22935 0.23243 0.23307 0.23644 0.23835 Eigenvalues --- 0.24022 0.24259 0.24754 0.24842 0.24991 Eigenvalues --- 0.25000 0.25340 0.25455 0.25994 0.26089 Eigenvalues --- 0.26754 0.31139 0.32199 0.33529 0.34128 Eigenvalues --- 0.34295 0.34615 0.34851 0.35033 0.35103 Eigenvalues --- 0.35145 0.35189 0.35283 0.35483 0.35653 Eigenvalues --- 0.35824 0.36204 0.36664 0.37863 0.39780 Eigenvalues --- 0.40502 0.41375 0.41685 0.41953 0.42308 Eigenvalues --- 0.43346 0.43940 0.44561 0.44831 0.45361 Eigenvalues --- 0.45817 0.46444 0.46701 0.46760 0.48896 Eigenvalues --- 0.49163 0.51001 0.51113 0.51407 0.52489 Eigenvalues --- 0.53209 0.54499 0.54841 0.55411 0.56311 Eigenvalues --- 0.58953 0.65596 1.22481 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 24 23 22 21 20 19 18 17 16 15 RFO step: Lambda=-7.42454209D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.11728413D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000429 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 3.37747 -0.00000 0.00000 -0.00000 -0.00000 3.37747 R2 3.19542 0.00000 0.00000 0.00000 0.00000 3.19542 R3 2.55074 0.00000 0.00000 0.00000 0.00000 2.55074 R4 2.59195 -0.00000 0.00000 -0.00000 -0.00000 2.59195 R5 1.82729 0.00000 0.00000 0.00000 0.00000 1.82729 R6 2.67764 -0.00000 0.00000 -0.00000 -0.00000 2.67764 R7 2.57155 0.00000 0.00000 0.00000 0.00000 2.57155 R8 2.49834 -0.00000 0.00000 0.00000 0.00000 2.49834 R9 2.57343 -0.00000 0.00000 -0.00000 -0.00000 2.57343 R10 2.50374 -0.00000 0.00000 -0.00000 -0.00000 2.50374 R11 2.55219 0.00000 0.00000 -0.00000 -0.00000 2.55219 R12 2.72648 0.00000 0.00000 0.00000 0.00000 2.72648 R13 2.53934 0.00000 0.00000 0.00000 0.00000 2.53934 R14 2.53887 -0.00000 0.00000 -0.00000 -0.00000 2.53887 R15 2.20870 -0.00000 0.00000 -0.00000 -0.00000 2.20870 R16 2.04345 -0.00000 0.00000 -0.00000 -0.00000 2.04345 R17 2.04133 0.00000 0.00000 -0.00000 -0.00000 2.04133 R18 2.93011 0.00000 0.00000 0.00000 0.00000 2.93011 R19 2.05679 0.00000 0.00000 0.00000 0.00000 2.05679 R20 2.06535 -0.00000 0.00000 -0.00000 -0.00000 2.06535 R21 2.95024 0.00000 0.00000 0.00000 0.00000 2.95024 R22 2.79047 -0.00000 0.00000 0.00000 0.00000 2.79047 R23 2.63827 -0.00000 0.00000 -0.00000 -0.00000 2.63827 R24 2.63516 0.00000 0.00000 0.00000 0.00000 2.63516 R25 2.62361 -0.00000 0.00000 -0.00000 -0.00000 2.62361 R26 2.04693 0.00000 0.00000 -0.00000 -0.00000 2.04693 R27 2.63915 -0.00000 0.00000 -0.00000 -0.00000 2.63915 R28 2.60515 -0.00000 0.00000 -0.00000 -0.00000 2.60515 R29 2.05770 -0.00000 0.00000 -0.00000 -0.00000 2.05770 R30 2.58624 0.00000 0.00000 0.00000 0.00000 2.58624 R31 2.60891 -0.00000 0.00000 -0.00000 -0.00000 2.60891 R32 2.05028 -0.00000 0.00000 -0.00000 -0.00000 2.05028 R33 2.64910 0.00000 0.00000 0.00000 0.00000 2.64910 R34 2.04388 0.00000 0.00000 -0.00000 -0.00000 2.04388 R35 2.76926 0.00000 0.00000 0.00000 0.00000 2.76926 R36 2.65088 0.00000 0.00000 0.00000 0.00000 2.65088 R37 2.65194 0.00000 0.00000 0.00000 0.00000 2.65194 R38 2.61652 -0.00000 0.00000 -0.00000 -0.00000 2.61652 R39 2.05066 0.00000 0.00000 -0.00000 -0.00000 2.05066 R40 2.65207 0.00000 0.00000 0.00000 0.00000 2.65207 R41 2.04922 0.00000 0.00000 -0.00000 -0.00000 2.04922 R42 2.65314 -0.00000 0.00000 -0.00000 -0.00000 2.65314 R43 2.69236 0.00000 0.00000 0.00000 0.00000 2.69236 R44 2.61525 -0.00000 0.00000 -0.00000 -0.00000 2.61525 R45 2.04967 0.00000 0.00000 0.00000 0.00000 2.04967 R46 2.04928 0.00000 0.00000 -0.00000 -0.00000 2.04928 A1 1.54876 -0.00000 0.00000 -0.00000 -0.00000 1.54876 A2 1.89440 0.00000 0.00000 0.00000 0.00000 1.89440 A3 1.78259 -0.00000 0.00000 -0.00000 -0.00000 1.78259 A4 1.77483 -0.00000 0.00000 -0.00000 -0.00000 1.77483 A5 1.91569 0.00000 0.00000 0.00000 0.00000 1.91569 A6 2.10484 -0.00000 0.00000 0.00000 0.00000 2.10484 A7 2.25471 -0.00000 0.00000 0.00000 0.00000 2.25471 A8 1.95331 -0.00000 0.00000 -0.00000 -0.00000 1.95331 A9 2.02189 0.00000 0.00000 0.00000 0.00000 2.02189 A10 2.14687 -0.00000 0.00000 -0.00000 -0.00000 2.14687 A11 2.11438 -0.00000 0.00000 -0.00000 -0.00000 2.11438 A12 1.92963 -0.00000 0.00000 -0.00000 -0.00000 1.92963 A13 2.21842 -0.00000 0.00000 -0.00000 -0.00000 2.21842 A14 2.13513 0.00000 0.00000 0.00000 0.00000 2.13513 A15 1.94469 0.00000 0.00000 0.00000 0.00000 1.94469 A16 1.88143 -0.00000 0.00000 -0.00000 -0.00000 1.88143 A17 1.91182 -0.00000 0.00000 -0.00000 -0.00000 1.91182 A18 1.92755 -0.00000 0.00000 0.00000 0.00000 1.92755 A19 1.88611 -0.00000 0.00000 -0.00000 -0.00000 1.88611 A20 1.91224 0.00000 0.00000 -0.00000 -0.00000 1.91224 A21 1.81939 0.00000 0.00000 0.00000 0.00000 1.81939 A22 1.94194 -0.00000 0.00000 -0.00000 -0.00000 1.94194 A23 1.95842 -0.00000 0.00000 -0.00000 -0.00000 1.95842 A24 1.89880 0.00000 0.00000 0.00000 0.00000 1.89880 A25 1.93358 -0.00000 0.00000 -0.00000 -0.00000 1.93358 A26 1.90962 0.00000 0.00000 -0.00000 -0.00000 1.90962 A27 2.09010 -0.00000 0.00000 -0.00000 -0.00000 2.09010 A28 2.11988 0.00000 0.00000 0.00000 0.00000 2.11988 A29 2.06678 0.00000 0.00000 0.00000 0.00000 2.06678 A30 2.07883 -0.00000 0.00000 -0.00000 -0.00000 2.07883 A31 2.12452 0.00000 0.00000 0.00000 0.00000 2.12452 A32 2.07836 0.00000 0.00000 0.00000 0.00000 2.07836 A33 2.06732 -0.00000 0.00000 -0.00000 -0.00000 2.06732 A34 2.08708 -0.00000 0.00000 -0.00000 -0.00000 2.08708 A35 2.12808 0.00000 0.00000 0.00000 0.00000 2.12808 A36 2.05879 0.00000 0.00000 0.00000 0.00000 2.05879 A37 2.07248 0.00000 0.00000 0.00000 0.00000 2.07248 A38 2.15116 -0.00000 0.00000 -0.00000 -0.00000 2.15116 A39 2.10856 -0.00000 0.00000 -0.00000 -0.00000 2.10856 A40 2.05762 0.00000 0.00000 0.00000 0.00000 2.05762 A41 2.10054 -0.00000 0.00000 -0.00000 -0.00000 2.10054 A42 2.12330 -0.00000 0.00000 -0.00000 -0.00000 2.12330 A43 2.23337 -0.00000 0.00000 -0.00000 -0.00000 2.23337 A44 2.04300 0.00000 0.00000 0.00000 0.00000 2.04300 A45 2.00659 0.00000 0.00000 0.00000 0.00000 2.00659 A46 1.96694 0.00000 0.00000 0.00000 0.00000 1.96694 A47 2.18576 -0.00000 0.00000 -0.00000 -0.00000 2.18576 A48 2.12905 -0.00000 0.00000 -0.00000 -0.00000 2.12905 A49 1.95202 -0.00000 0.00000 -0.00000 -0.00000 1.95202 A50 2.09857 0.00000 0.00000 -0.00000 -0.00000 2.09857 A51 2.23254 -0.00000 0.00000 0.00000 0.00000 2.23254 A52 2.00356 0.00000 0.00000 0.00000 0.00000 2.00356 A53 2.09787 -0.00000 0.00000 -0.00000 -0.00000 2.09787 A54 2.18173 -0.00000 0.00000 0.00000 0.00000 2.18173 A55 2.12023 -0.00000 0.00000 0.00000 0.00000 2.12023 A56 2.08582 0.00000 0.00000 0.00000 0.00000 2.08582 A57 2.07714 -0.00000 0.00000 -0.00000 -0.00000 2.07714 A58 2.10743 0.00000 0.00000 0.00000 0.00000 2.10743 A59 2.10319 -0.00000 0.00000 -0.00000 -0.00000 2.10319 A60 2.07256 0.00000 0.00000 0.00000 0.00000 2.07256 A61 2.09070 0.00000 0.00000 -0.00000 -0.00000 2.09070 A62 2.10110 0.00000 0.00000 0.00000 0.00000 2.10110 A63 2.09139 -0.00000 0.00000 -0.00000 -0.00000 2.09139 A64 2.09289 -0.00000 0.00000 -0.00000 -0.00000 2.09289 A65 2.09407 0.00000 0.00000 0.00000 0.00000 2.09407 A66 2.09623 -0.00000 0.00000 -0.00000 -0.00000 2.09623 A67 2.09075 0.00000 0.00000 0.00000 0.00000 2.09075 A68 2.09061 -0.00000 0.00000 0.00000 0.00000 2.09061 A69 2.10182 -0.00000 0.00000 -0.00000 -0.00000 2.10182 A70 2.10746 -0.00000 0.00000 -0.00000 -0.00000 2.10746 A71 2.07573 0.00000 0.00000 0.00000 0.00000 2.07573 A72 2.09999 0.00000 0.00000 -0.00000 -0.00000 2.09999 A73 3.14126 0.00000 0.00000 0.00000 0.00000 3.14126 A74 3.14174 0.00000 0.00000 0.00000 0.00000 3.14174 D1 -0.01447 -0.00000 0.00000 -0.00000 -0.00000 -0.01447 D2 3.07017 -0.00000 0.00000 -0.00000 -0.00000 3.07016 D3 0.00522 0.00000 0.00000 0.00000 0.00000 0.00523 D4 3.13720 0.00000 0.00000 0.00000 0.00000 3.13720 D5 -2.98115 -0.00000 0.00000 0.00000 0.00000 -2.98115 D6 -0.93748 0.00000 0.00000 0.00000 0.00000 -0.93748 D7 1.20867 0.00000 0.00000 0.00000 0.00000 1.20868 D8 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0.00000 0.00000 0.00000 0.01989 D27 -3.06685 0.00000 0.00000 0.00000 0.00000 -3.06685 D28 -0.01621 -0.00000 0.00000 0.00000 0.00000 -0.01621 D29 3.13160 -0.00000 0.00000 -0.00000 -0.00000 3.13160 D30 1.18788 0.00000 0.00000 0.00001 0.00001 1.18788 D31 -0.88544 0.00000 0.00000 0.00000 0.00000 -0.88544 D32 -2.98528 -0.00000 0.00000 0.00000 0.00000 -2.98528 D33 -3.00479 0.00000 0.00000 0.00001 0.00001 -3.00479 D34 1.20508 0.00000 0.00000 0.00001 0.00001 1.20508 D35 -0.89477 0.00000 0.00000 0.00001 0.00001 -0.89476 D36 -0.91334 0.00000 0.00000 0.00001 0.00001 -0.91333 D37 -2.98665 0.00000 0.00000 0.00001 0.00001 -2.98665 D38 1.19669 -0.00000 0.00000 0.00000 0.00000 1.19669 D39 -0.08573 -0.00000 0.00000 -0.00000 -0.00000 -0.08573 D40 -3.10386 -0.00000 0.00000 -0.00000 -0.00000 -3.10386 D41 1.90896 0.00000 0.00000 0.00000 0.00000 1.90896 D42 -1.10917 0.00000 0.00000 -0.00000 -0.00000 -1.10917 D43 -2.25964 0.00000 0.00000 0.00000 0.00000 -2.25964 D44 1.00542 0.00000 0.00000 -0.00000 -0.00000 1.00542 D45 0.20902 0.00000 0.00000 -0.00000 -0.00000 0.20902 D46 -2.95686 0.00000 0.00000 -0.00000 -0.00000 -2.95686 D47 -1.81651 0.00000 0.00000 -0.00000 -0.00000 -1.81651 D48 1.30079 0.00000 0.00000 0.00000 0.00000 1.30079 D49 2.37329 -0.00000 0.00000 -0.00000 -0.00000 2.37329 D50 -0.79259 -0.00000 0.00000 -0.00000 -0.00000 -0.79259 D51 -3.03945 -0.00000 0.00000 -0.00000 -0.00000 -3.03945 D52 0.04332 -0.00000 0.00000 -0.00000 -0.00000 0.04332 D53 -0.01758 0.00000 0.00000 0.00000 0.00000 -0.01758 D54 3.06519 0.00000 0.00000 0.00000 0.00000 3.06519 D55 -0.00993 -0.00000 0.00000 -0.00000 -0.00000 -0.00993 D56 3.06885 -0.00000 0.00000 0.00000 0.00000 3.06885 D57 -3.02966 -0.00000 0.00000 -0.00000 -0.00000 -3.02966 D58 0.04912 -0.00000 0.00000 -0.00000 -0.00000 0.04911 D59 -3.13886 -0.00000 0.00000 -0.00000 -0.00000 -3.13886 D60 -0.03775 -0.00000 0.00000 -0.00000 -0.00000 -0.03775 D61 0.05998 -0.00000 0.00000 0.00000 0.00000 0.05998 D62 -3.12210 0.00000 0.00000 0.00000 0.00000 -3.12210 D63 -3.12092 -0.00000 0.00000 -0.00000 -0.00000 -3.12092 D64 0.06119 -0.00000 0.00000 -0.00000 -0.00000 0.06119 D65 0.06160 -0.00000 0.00000 -0.00000 -0.00000 0.06160 D66 -3.03948 -0.00000 0.00000 -0.00000 -0.00000 -3.03948 D67 -0.02985 0.00000 0.00000 0.00000 0.00000 -0.02985 D68 3.06926 0.00000 0.00000 0.00000 0.00000 3.06926 D69 3.05215 0.00000 0.00000 0.00000 0.00000 3.05215 D70 -0.02510 -0.00000 0.00000 -0.00000 -0.00000 -0.02510 D71 0.03494 -0.00000 0.00000 -0.00000 -0.00000 0.03494 D72 3.11457 0.00000 0.00000 0.00000 0.00000 3.11458 D73 -3.08279 -0.00000 0.00000 -0.00000 -0.00000 -3.08279 D74 -0.00316 0.00000 0.00000 0.00000 0.00000 -0.00316 D75 0.00495 -0.00000 0.00000 -0.00000 -0.00000 0.00495 D76 3.13998 -0.00000 0.00000 -0.00000 -0.00000 3.13998 D77 -3.12612 -0.00000 0.00000 -0.00000 -0.00000 -3.12612 D78 0.00892 0.00000 0.00000 0.00000 0.00000 0.00892 D79 -3.08885 -0.00000 0.00000 -0.00000 -0.00000 -3.08885 D80 0.04999 -0.00000 0.00000 -0.00000 -0.00000 0.04998 D81 0.05963 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0.00000 0.00000 0.00027 D100 -3.14128 0.00000 0.00000 0.00000 0.00000 -3.14128 D101 3.14051 0.00000 0.00000 0.00000 0.00000 3.14051 D102 -0.00105 0.00000 0.00000 0.00000 0.00000 -0.00105 D103 0.00075 -0.00000 0.00000 -0.00000 -0.00000 0.00075 D104 -3.14112 -0.00000 0.00000 -0.00000 -0.00000 -3.14112 D105 -3.14088 0.00000 0.00000 -0.00000 -0.00000 -3.14088 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 0.000026 0.000006 NO RMS Displacement 0.000004 0.000004 NO Predicted change in Energy=-8.736425D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.180328 5.356043 7.776279 2 9 0 0.038919 7.366190 1.074192 3 9 0 2.832574 10.168412 4.824942 4 8 0 2.571652 5.935421 5.053351 5 1 0 1.621675 5.755019 5.050574 6 7 0 4.941636 6.171169 1.646377 7 7 0 4.795605 8.216447 2.633663 8 7 0 4.642099 7.222543 3.551861 9 7 0 1.775802 7.736497 8.787856 10 7 0 0.075887 9.100504 16.077805 11 6 0 4.975297 7.525448 1.517576 12 6 0 4.720114 6.020544 2.941021 13 6 0 4.282893 7.530880 4.914777 14 6 0 2.764122 7.335309 5.158258 15 6 0 1.974456 8.100073 4.049697 16 6 0 1.292431 7.382892 3.065002 17 6 0 0.697620 8.072564 2.017111 18 6 0 0.723099 9.466873 1.941704 19 6 0 1.426423 10.153696 2.908194 20 6 0 2.049096 9.487263 3.928565 21 6 0 2.374952 7.854364 6.484772 22 6 0 2.090504 7.134916 7.628221 23 6 0 1.808638 5.511395 9.418536 24 6 0 1.628258 6.851601 9.787965 25 6 0 1.295856 7.313944 11.138235 26 6 0 1.197026 6.420216 12.214935 27 6 0 0.883237 6.873852 13.484928 28 6 0 0.661667 8.242659 13.701386 29 6 0 0.759296 9.145634 12.630745 30 6 0 1.073602 8.680786 11.365681 31 6 0 0.339789 8.714098 15.006766 32 1 0 5.146539 8.023247 0.573019 33 1 0 4.613206 5.090525 3.480019 34 1 0 1.260760 6.300169 3.067928 35 1 0 0.159084 9.958905 1.150841 36 1 0 2.321293 8.932210 6.596626 37 1 0 1.727355 4.632831 10.044094 38 1 0 1.370517 5.359171 12.067771 39 1 0 0.809578 6.177926 14.313289 40 1 0 0.587916 10.203112 12.800486 41 1 0 1.151658 9.370701 10.532662 42 1 0 4.569201 8.562849 5.108947 43 1 0 4.823340 6.867097 5.594346 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.317396 0.000000 3 F 5.682843 5.452071 0.000000 4 O 2.811254 4.929050 4.247171 0.000000 5 H 2.810825 4.573030 4.582054 0.966958 0.000000 6 N 6.772366 5.078592 5.525338 4.156906 4.773246 7 N 6.439572 5.077494 3.530631 4.000493 4.687635 8 N 5.233531 5.229602 3.684190 2.863198 3.677326 9 N 2.617917 7.915459 4.768193 4.221822 4.232881 10 N 9.346924 15.103563 11.634719 11.738193 11.626760 11 C 7.189543 4.958808 4.745016 4.561512 5.182979 12 C 5.501981 5.216263 4.931204 3.014145 3.757797 13 C 4.163999 5.726127 3.011323 2.343723 3.202218 14 C 3.333518 4.909916 2.853464 1.416946 1.952971 15 C 4.632440 3.624709 2.369683 2.459610 2.574002 16 C 5.205055 2.352636 3.637107 2.772202 2.588603 17 C 6.538036 1.349796 4.102989 4.159102 3.927695 18 C 7.284552 2.373510 3.640756 5.056743 4.924467 19 C 6.876343 3.613713 2.377267 4.868993 4.896558 20 C 5.647043 4.084998 1.371602 3.762152 3.920617 21 C 2.819127 5.913522 2.884314 2.402082 2.651716 22 C 1.787282 6.871520 4.196563 2.881015 2.961111 23 C 1.690946 8.729275 6.620979 4.451610 4.378744 24 C 2.566779 8.872465 6.089599 4.913853 4.862654 25 C 3.989789 10.142366 7.096983 6.368186 6.292537 26 C 4.669156 11.240651 8.446064 7.308414 7.207697 27 C 6.047716 12.449162 9.468337 8.650023 8.540223 28 C 6.763563 12.672887 9.338771 9.152044 9.052432 29 C 6.320299 11.714917 8.140953 8.426566 8.348590 30 C 5.016230 10.426576 6.934572 7.044622 6.981481 31 C 8.181935 14.000857 10.582937 10.572263 10.465426 32 H 8.234035 5.174038 5.294809 5.573368 6.133352 33 H 4.944416 5.647190 5.546566 2.712410 3.443465 34 H 4.889330 2.569879 4.530011 2.406944 2.087662 35 H 8.316741 2.596630 4.548676 6.102334 5.917748 36 H 3.768345 6.177291 2.220015 3.380107 3.601983 37 H 2.423058 9.527917 7.687894 5.226576 5.119152 38 H 4.367232 11.254335 8.816178 7.139810 7.032840 39 H 6.729557 13.314637 10.490244 9.429219 9.307859 40 H 7.160482 12.077065 8.285470 9.064574 8.995294 41 H 4.977277 9.732364 6.003324 6.621207 6.583871 42 H 4.806763 6.183421 2.382092 3.301010 4.071267 43 H 3.745615 6.600877 3.931134 2.496157 3.432647 6 7 8 9 10 6 N 0.000000 7 N 2.275790 0.000000 8 N 2.196810 1.361800 0.000000 9 N 7.967024 6.871947 5.991281 0.000000 10 N 15.508791 14.275933 13.463889 7.608783 0.000000 11 C 1.360807 1.324922 2.083527 7.945959 15.442968 12 C 1.322067 2.218594 1.350560 6.767492 14.269902 13 C 3.600721 2.436465 1.442790 4.618281 12.032282 14 C 4.293028 3.358111 2.473868 3.783082 11.383278 15 C 4.277940 3.158731 2.852056 4.756238 12.218052 16 C 4.098471 3.626720 3.388660 5.754106 13.181927 17 C 4.665235 4.146603 4.317048 6.864284 14.111921 18 C 5.361430 4.315979 4.794599 7.139481 14.155651 19 C 5.459801 3.896112 4.398470 6.366737 13.280505 20 C 4.956979 3.291665 3.463311 5.172289 12.314510 21 C 5.729840 4.563081 3.760468 2.382660 9.943080 22 C 6.696283 5.782118 4.809888 1.343760 8.906048 23 C 8.405798 7.891375 6.736053 2.312989 7.760798 24 C 8.816287 7.942225 6.936125 1.343514 6.857806 25 C 10.231960 9.240698 8.292091 2.435812 5.392538 26 C 11.215104 10.391199 9.357410 3.716511 4.833493 27 C 12.534578 11.612887 10.626215 4.858324 3.511809 28 C 12.958875 11.814595 10.949765 5.063623 2.593530 29 C 12.124180 10.821129 10.059850 4.217434 3.514443 30 C 10.757543 9.503529 8.713004 2.833716 4.834843 31 C 14.357697 13.160382 12.326778 6.456987 1.168793 32 H 2.150412 2.099222 3.125553 8.884122 16.348405 33 H 2.153578 3.243606 2.133423 6.574585 13.977533 34 H 3.947948 4.044236 3.538137 5.919956 13.360490 35 H 6.120890 5.170324 5.774945 8.116456 14.951856 36 H 6.244558 4.726480 4.192815 2.555147 9.744892 37 H 9.122485 8.784701 7.573073 3.348616 7.687204 38 H 11.046162 10.435404 9.311076 4.071091 5.635069 39 H 13.323835 12.508303 11.471171 5.821782 3.491889 40 H 12.634302 11.181046 10.528878 4.857619 3.495531 41 H 10.176787 8.775241 8.095020 2.470734 5.654988 42 H 4.224716 2.509639 2.055785 4.692579 11.865697 43 H 4.010582 3.253792 2.081090 4.499094 11.723025 11 12 13 14 15 11 C 0.000000 12 C 2.087115 0.000000 13 C 3.467049 2.523488 0.000000 14 C 4.263802 3.235839 1.550547 0.000000 15 C 3.968233 3.618321 2.530065 1.561200 0.000000 16 C 3.997293 3.690579 3.519436 2.559269 1.396112 17 C 4.341357 4.609214 4.641559 3.831550 2.400515 18 C 4.693633 5.371401 5.025870 4.365267 2.806719 19 C 4.629904 5.285114 4.366344 3.846496 2.412620 20 C 4.268985 4.486393 3.128880 2.579595 1.394467 21 C 5.616316 4.628266 2.491939 1.476655 2.479992 22 C 6.768642 5.488763 3.510859 2.568002 3.708211 23 C 8.746960 7.119981 5.521241 4.731763 5.962649 24 C 8.947406 7.558497 5.590748 4.791487 5.882708 25 C 10.302431 8.977346 6.906582 6.157629 7.164208 26 C 11.398700 9.928614 8.003028 7.286281 8.372421 27 C 12.664400 11.252721 9.243205 8.548924 9.576950 28 C 12.944768 11.712995 9.530184 8.844696 9.741605 29 C 11.995923 10.924515 8.634774 7.945733 8.729502 30 C 10.655665 9.557659 7.296300 6.572691 7.394078 31 C 14.312898 13.115818 10.899372 10.235798 11.095338 32 H 1.081348 3.130509 4.454118 5.212828 4.706942 33 H 3.148196 1.080223 2.850083 3.357775 4.042885 34 H 4.207456 3.472956 3.749505 2.775084 2.170919 35 H 5.408521 6.286368 6.088375 5.452418 3.892838 36 H 5.900801 5.253151 2.939424 2.194332 2.701776 37 H 9.571723 7.831731 6.421788 5.678880 6.929331 38 H 11.357544 9.744475 8.022691 7.320426 8.495105 39 H 13.524026 12.026867 10.110708 9.432622 10.506803 40 H 12.398510 11.479459 9.109230 8.447711 9.106129 41 H 9.964785 9.032743 6.689559 5.968843 6.657352 42 H 3.760194 3.344547 1.088409 2.183482 2.840577 43 H 4.132381 2.787014 1.092934 2.156334 3.467321 16 17 18 19 20 16 C 0.000000 17 C 1.388353 0.000000 18 C 2.434937 1.396579 0.000000 19 C 2.778471 2.378296 1.378584 0.000000 20 C 2.397219 2.735236 2.388787 1.368581 0.000000 21 C 3.617867 4.777138 5.095907 4.356437 3.050693 22 C 4.639114 5.856950 6.296372 5.642047 4.384370 23 C 6.643520 7.910439 8.528026 8.005099 6.782708 24 C 6.752279 7.921048 8.320023 7.633860 6.438663 25 C 8.073528 9.172148 9.462523 8.707170 7.567696 26 C 9.200930 10.342886 10.725951 10.030301 8.876752 27 C 10.440374 11.531790 11.831966 11.086917 9.975631 28 C 10.689702 11.685569 11.823393 10.987717 9.948971 29 C 9.741402 10.667919 10.693928 9.797410 8.803875 30 C 8.404385 9.375876 9.463199 8.592033 7.544049 31 C 12.053438 13.010409 13.092344 12.232280 11.235927 32 H 4.634024 4.677682 4.850172 4.881712 4.795538 33 H 4.056444 5.134634 6.054070 6.009848 5.109516 34 H 1.083190 2.136054 3.403745 3.860393 3.394074 35 H 3.403576 2.144464 1.088885 2.175403 3.392690 36 H 3.991404 4.934294 4.950595 3.987148 2.738744 37 H 7.513968 8.793440 9.488163 9.027269 7.814648 38 H 9.227751 10.432213 10.946671 10.338687 9.151409 39 H 11.322943 12.441791 12.801592 12.093942 10.969530 40 H 10.160198 10.992381 10.884552 9.927889 9.019893 41 H 7.728981 8.625887 8.602179 7.669491 6.665814 42 H 4.038221 4.978852 5.063713 4.153452 2.932366 43 H 4.373894 5.592077 6.075575 5.436561 4.163715 21 22 23 24 25 21 C 0.000000 22 C 1.380577 0.000000 23 C 3.796998 2.433207 0.000000 24 C 3.531879 2.226754 1.401844 0.000000 25 C 4.807413 3.603292 2.543520 1.465429 0.000000 26 C 6.023211 4.727267 3.003311 2.502447 1.402783 27 C 7.224182 5.985538 4.387277 3.771351 2.422995 28 C 7.427358 6.336562 5.207510 4.264295 2.799009 29 C 6.484652 5.553409 4.962570 3.754875 2.422926 30 C 5.118570 4.170421 3.791661 2.478457 1.403348 31 C 8.803716 7.746080 6.606295 5.689019 4.223746 32 H 6.531388 7.739790 9.782339 9.933090 11.267415 33 H 4.655870 5.267935 6.580937 7.197325 8.636937 34 H 3.915580 4.709729 6.422816 6.752631 8.133808 35 H 6.147355 7.325418 9.531849 9.295898 10.394042 36 H 1.084962 2.085118 4.464076 3.872193 4.929150 37 H 4.844217 3.496963 1.081575 2.235701 2.927747 38 H 6.197158 4.835417 2.689529 2.737023 2.165814 39 H 8.157605 6.873626 5.039939 4.647863 3.407047 40 H 6.971253 6.198703 5.911003 4.624956 3.407572 41 H 4.492343 3.783642 4.070276 2.669755 2.148898 42 H 2.685064 3.811780 5.958576 5.785389 6.973296 43 H 2.786065 3.417128 5.054779 5.272118 6.586161 26 27 28 29 30 26 C 0.000000 27 C 1.384605 0.000000 28 C 2.411938 1.403418 0.000000 29 C 2.791489 2.430223 1.403983 0.000000 30 C 2.417983 2.791497 2.411880 1.383929 0.000000 31 C 3.713633 2.449047 1.424737 2.451058 3.714444 32 H 12.397684 13.646034 13.875022 12.880078 11.554338 33 H 9.472969 10.825486 11.402937 10.725313 9.359618 34 H 9.148017 10.439613 10.826016 9.989775 8.634528 35 H 11.662496 12.734663 12.677313 11.524316 10.335032 36 H 6.256157 7.331681 7.328538 6.236664 4.935974 37 H 2.861563 4.192141 5.248080 5.290869 4.308123 38 H 1.085160 2.130735 3.389052 3.876575 3.407963 39 H 2.147535 1.084399 2.158571 3.411858 3.875875 40 H 3.876104 3.411692 2.158804 1.084639 2.147564 41 H 3.396684 3.875845 3.399027 2.146288 1.084434 42 H 8.152147 9.305702 9.444647 8.451772 7.167973 43 H 7.561882 8.819623 9.216062 8.439141 7.117465 31 32 33 34 35 31 C 0.000000 32 H 15.228761 0.000000 33 H 12.816329 4.163645 0.000000 34 H 12.215200 4.928777 3.587751 0.000000 35 H 13.912903 5.381018 6.997527 4.274957 0.000000 36 H 8.643170 6.715062 5.452032 4.528143 5.948598 37 H 6.573446 10.624829 7.185034 7.187811 10.484106 38 H 4.577731 12.388905 9.183502 9.049569 11.908169 39 H 2.670914 14.526164 11.532986 11.255072 13.710177 40 H 2.673275 13.230412 11.367173 10.507539 11.660093 41 H 4.594330 10.815230 8.946620 8.072319 9.452500 42 H 10.764647 4.604252 3.835671 4.497917 6.088079 43 H 10.588073 5.162835 2.769611 4.404109 7.145579 36 37 38 39 40 36 H 0.000000 37 H 5.542785 0.000000 38 H 6.603334 2.179489 0.000000 39 H 8.331762 4.632024 2.455068 0.000000 40 H 6.565643 6.318548 4.961159 4.305790 0.000000 41 H 4.129492 4.797660 4.300794 4.960239 2.480673 42 H 2.720791 6.919307 8.301829 10.224603 8.814809 43 H 3.395511 5.863219 7.490064 9.623160 8.999793 41 42 43 41 H 0.000000 42 H 6.461339 0.000000 43 H 6.643512 1.782070 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): 0.3451357 0.0570198 0.0542901 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 2809.4972718315 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ 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-31113.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= 37065675. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 2298. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2106 391. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 2298. Iteration 1 A^-1*A deviation from orthogonality is 2.84D-15 for 1101 492. Error on total polarization charges = 0.00899 SCF Done: E(RM06L) = -1754.61474981 A.U. after 4 cycles NFock= 4 Conv=0.67D-08 -V/T= 2.0065 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000783 0.000000250 0.000000671 2 9 0.000001937 -0.000000931 -0.000000698 3 9 0.000001385 -0.000000718 -0.000000435 4 8 0.000000298 -0.000000595 0.000000521 5 1 0.000000118 -0.000000313 0.000000251 6 7 0.000001553 -0.000001973 0.000001305 7 7 0.000001078 -0.000001780 0.000000675 8 7 0.000001533 -0.000001469 0.000001111 9 7 -0.000000612 0.000000560 -0.000000023 10 7 -0.000002782 0.000002842 -0.000001092 11 6 0.000002168 -0.000002194 0.000000978 12 6 0.000000524 -0.000001604 0.000001206 13 6 0.000000716 -0.000001039 0.000000776 14 6 0.000000547 -0.000000672 0.000000159 15 6 0.000001152 -0.000000668 -0.000000149 16 6 0.000001262 -0.000000785 -0.000000291 17 6 0.000001846 -0.000000789 -0.000000615 18 6 0.000002181 -0.000000994 -0.000001003 19 6 0.000002027 -0.000000631 -0.000000936 20 6 0.000001628 -0.000000744 -0.000000413 21 6 0.000000233 -0.000000115 0.000000067 22 6 -0.000000445 0.000000083 0.000000015 23 6 -0.000001520 0.000000753 0.000000353 24 6 -0.000001115 0.000000840 -0.000000016 25 6 -0.000001523 0.000001263 -0.000000257 26 6 -0.000002156 0.000001621 -0.000000041 27 6 -0.000002460 0.000001993 -0.000000303 28 6 -0.000002185 0.000002101 -0.000000661 29 6 -0.000001579 0.000001766 -0.000000857 30 6 -0.000001263 0.000001374 -0.000000640 31 6 -0.000002516 0.000002488 -0.000000973 32 1 0.000002323 -0.000002359 0.000000924 33 1 0.000000543 -0.000001514 0.000001477 34 1 0.000001003 -0.000000743 -0.000000002 35 1 0.000002618 -0.000000899 -0.000001299 36 1 0.000000462 -0.000000079 -0.000000274 37 1 -0.000001855 0.000000945 0.000000561 38 1 -0.000002373 0.000001502 0.000000285 39 1 -0.000002935 0.000002204 -0.000000109 40 1 -0.000001364 0.000001895 -0.000001201 41 1 -0.000000793 0.000001178 -0.000000798 42 1 0.000000879 -0.000001014 0.000000601 43 1 0.000000246 -0.000001035 0.000001148 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002935 RMS 0.000001293 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000241 RMS 0.000000046 Search for a local minimum. Step number 25 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 25 DE= 1.41D-11 DEPred=-8.74D-12 R=-1.61D+00 Trust test=-1.61D+00 RLast= 2.72D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 0 0 -1 0 0 0 0 0 0 0 0 1 1 1 0 ITU= 1 0 -1 1 0 Eigenvalues --- 0.00212 0.00439 0.00638 0.00946 0.01135 Eigenvalues --- 0.01264 0.01515 0.01573 0.01646 0.01800 Eigenvalues --- 0.01808 0.01832 0.02003 0.02040 0.02046 Eigenvalues --- 0.02086 0.02116 0.02122 0.02127 0.02170 Eigenvalues --- 0.02173 0.02193 0.02206 0.02212 0.02239 Eigenvalues --- 0.02268 0.02293 0.02350 0.02449 0.02463 Eigenvalues --- 0.02484 0.03364 0.03776 0.04591 0.05198 Eigenvalues --- 0.05537 0.06537 0.06909 0.07053 0.07462 Eigenvalues --- 0.08488 0.08560 0.09220 0.12733 0.13697 Eigenvalues --- 0.15180 0.15618 0.15856 0.15973 0.15995 Eigenvalues --- 0.16003 0.16011 0.16013 0.16039 0.16212 Eigenvalues --- 0.16324 0.17691 0.20316 0.21141 0.22075 Eigenvalues --- 0.22927 0.23177 0.23341 0.23633 0.23832 Eigenvalues --- 0.24021 0.24260 0.24732 0.24845 0.24987 Eigenvalues --- 0.24999 0.25328 0.25459 0.25979 0.26089 Eigenvalues --- 0.26728 0.31054 0.32195 0.33503 0.34140 Eigenvalues --- 0.34261 0.34621 0.34851 0.35034 0.35106 Eigenvalues --- 0.35147 0.35191 0.35283 0.35489 0.35646 Eigenvalues --- 0.35821 0.36200 0.36658 0.37883 0.39779 Eigenvalues --- 0.40407 0.41370 0.41692 0.41957 0.42308 Eigenvalues --- 0.43324 0.43929 0.44595 0.44843 0.45370 Eigenvalues --- 0.45813 0.46448 0.46706 0.46766 0.48913 Eigenvalues --- 0.49200 0.51009 0.51133 0.51461 0.52467 Eigenvalues --- 0.53232 0.54551 0.54814 0.55397 0.56325 Eigenvalues --- 0.58992 0.65612 1.22466 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 25 24 23 22 21 20 19 18 17 16 RFO step: Lambda=-3.68642967D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.11809024D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000331 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 3.37747 -0.00000 0.00000 -0.00000 -0.00000 3.37747 R2 3.19542 -0.00000 0.00000 -0.00000 -0.00000 3.19542 R3 2.55074 0.00000 0.00000 0.00000 0.00000 2.55074 R4 2.59195 -0.00000 0.00000 0.00000 0.00000 2.59195 R5 1.82729 0.00000 0.00000 0.00000 0.00000 1.82729 R6 2.67764 0.00000 0.00000 -0.00000 -0.00000 2.67764 R7 2.57155 -0.00000 0.00000 -0.00000 -0.00000 2.57155 R8 2.49834 0.00000 0.00000 0.00000 0.00000 2.49834 R9 2.57343 0.00000 0.00000 0.00000 0.00000 2.57343 R10 2.50374 0.00000 0.00000 0.00000 0.00000 2.50374 R11 2.55219 0.00000 0.00000 0.00000 0.00000 2.55219 R12 2.72648 -0.00000 0.00000 0.00000 0.00000 2.72648 R13 2.53934 0.00000 0.00000 0.00000 0.00000 2.53934 R14 2.53887 -0.00000 0.00000 -0.00000 -0.00000 2.53887 R15 2.20870 0.00000 0.00000 0.00000 0.00000 2.20870 R16 2.04345 0.00000 0.00000 0.00000 0.00000 2.04345 R17 2.04133 0.00000 0.00000 0.00000 0.00000 2.04133 R18 2.93011 -0.00000 0.00000 -0.00000 -0.00000 2.93011 R19 2.05679 0.00000 0.00000 0.00000 0.00000 2.05679 R20 2.06535 0.00000 0.00000 0.00000 0.00000 2.06535 R21 2.95024 -0.00000 0.00000 -0.00000 -0.00000 2.95024 R22 2.79047 0.00000 0.00000 0.00000 0.00000 2.79047 R23 2.63827 0.00000 0.00000 0.00000 0.00000 2.63827 R24 2.63516 0.00000 0.00000 0.00000 0.00000 2.63516 R25 2.62361 0.00000 0.00000 0.00000 0.00000 2.62361 R26 2.04693 0.00000 0.00000 0.00000 0.00000 2.04693 R27 2.63915 -0.00000 0.00000 -0.00000 -0.00000 2.63915 R28 2.60515 0.00000 0.00000 0.00000 0.00000 2.60515 R29 2.05770 0.00000 0.00000 0.00000 0.00000 2.05770 R30 2.58624 0.00000 0.00000 0.00000 0.00000 2.58624 R31 2.60891 0.00000 0.00000 0.00000 0.00000 2.60891 R32 2.05028 0.00000 0.00000 0.00000 0.00000 2.05028 R33 2.64910 -0.00000 0.00000 -0.00000 -0.00000 2.64910 R34 2.04388 -0.00000 0.00000 -0.00000 -0.00000 2.04388 R35 2.76926 -0.00000 0.00000 -0.00000 -0.00000 2.76926 R36 2.65088 -0.00000 0.00000 -0.00000 -0.00000 2.65088 R37 2.65194 -0.00000 0.00000 -0.00000 -0.00000 2.65194 R38 2.61652 -0.00000 0.00000 -0.00000 -0.00000 2.61652 R39 2.05066 -0.00000 0.00000 -0.00000 -0.00000 2.05066 R40 2.65207 -0.00000 0.00000 -0.00000 -0.00000 2.65207 R41 2.04922 0.00000 0.00000 0.00000 0.00000 2.04922 R42 2.65314 -0.00000 0.00000 -0.00000 -0.00000 2.65314 R43 2.69236 -0.00000 0.00000 -0.00000 -0.00000 2.69236 R44 2.61525 -0.00000 0.00000 -0.00000 -0.00000 2.61525 R45 2.04967 0.00000 0.00000 0.00000 0.00000 2.04967 R46 2.04928 0.00000 0.00000 0.00000 0.00000 2.04928 A1 1.54876 0.00000 0.00000 0.00000 0.00000 1.54876 A2 1.89440 -0.00000 0.00000 -0.00000 -0.00000 1.89440 A3 1.78259 0.00000 0.00000 -0.00000 -0.00000 1.78259 A4 1.77483 0.00000 0.00000 0.00000 0.00000 1.77483 A5 1.91569 -0.00000 0.00000 -0.00000 -0.00000 1.91569 A6 2.10484 0.00000 0.00000 0.00000 0.00000 2.10484 A7 2.25471 -0.00000 0.00000 -0.00000 -0.00000 2.25471 A8 1.95331 -0.00000 0.00000 0.00000 0.00000 1.95331 A9 2.02189 -0.00000 0.00000 -0.00000 -0.00000 2.02189 A10 2.14687 0.00000 0.00000 0.00000 0.00000 2.14687 A11 2.11438 0.00000 0.00000 0.00000 0.00000 2.11438 A12 1.92963 0.00000 0.00000 0.00000 0.00000 1.92963 A13 2.21842 -0.00000 0.00000 -0.00000 -0.00000 2.21842 A14 2.13513 -0.00000 0.00000 -0.00000 -0.00000 2.13513 A15 1.94469 -0.00000 0.00000 -0.00000 -0.00000 1.94469 A16 1.88143 0.00000 0.00000 0.00000 0.00000 1.88143 A17 1.91182 0.00000 0.00000 0.00000 0.00000 1.91182 A18 1.92755 0.00000 0.00000 -0.00000 -0.00000 1.92755 A19 1.88611 0.00000 0.00000 0.00000 0.00000 1.88611 A20 1.91224 -0.00000 0.00000 0.00000 0.00000 1.91224 A21 1.81939 0.00000 0.00000 -0.00000 -0.00000 1.81939 A22 1.94194 0.00000 0.00000 0.00000 0.00000 1.94194 A23 1.95842 0.00000 0.00000 0.00000 0.00000 1.95842 A24 1.89880 -0.00000 0.00000 -0.00000 -0.00000 1.89880 A25 1.93358 -0.00000 0.00000 -0.00000 -0.00000 1.93358 A26 1.90962 0.00000 0.00000 0.00000 0.00000 1.90962 A27 2.09010 0.00000 0.00000 0.00000 0.00000 2.09010 A28 2.11988 -0.00000 0.00000 -0.00000 -0.00000 2.11988 A29 2.06678 0.00000 0.00000 -0.00000 -0.00000 2.06678 A30 2.07883 -0.00000 0.00000 -0.00000 -0.00000 2.07883 A31 2.12452 0.00000 0.00000 0.00000 0.00000 2.12452 A32 2.07836 0.00000 0.00000 -0.00000 -0.00000 2.07836 A33 2.06732 -0.00000 0.00000 -0.00000 -0.00000 2.06732 A34 2.08708 -0.00000 0.00000 -0.00000 -0.00000 2.08708 A35 2.12808 0.00000 0.00000 0.00000 0.00000 2.12808 A36 2.05879 0.00000 0.00000 0.00000 0.00000 2.05879 A37 2.07248 -0.00000 0.00000 -0.00000 -0.00000 2.07248 A38 2.15116 -0.00000 0.00000 -0.00000 -0.00000 2.15116 A39 2.10856 -0.00000 0.00000 -0.00000 -0.00000 2.10856 A40 2.05762 -0.00000 0.00000 -0.00000 -0.00000 2.05762 A41 2.10054 0.00000 0.00000 -0.00000 -0.00000 2.10054 A42 2.12330 0.00000 0.00000 0.00000 0.00000 2.12330 A43 2.23337 0.00000 0.00000 0.00000 0.00000 2.23337 A44 2.04300 -0.00000 0.00000 -0.00000 -0.00000 2.04300 A45 2.00659 -0.00000 0.00000 -0.00000 -0.00000 2.00659 A46 1.96694 -0.00000 0.00000 -0.00000 -0.00000 1.96694 A47 2.18576 0.00000 0.00000 0.00000 0.00000 2.18576 A48 2.12905 -0.00000 0.00000 -0.00000 -0.00000 2.12905 A49 1.95202 0.00000 0.00000 0.00000 0.00000 1.95202 A50 2.09857 -0.00000 0.00000 -0.00000 -0.00000 2.09857 A51 2.23254 -0.00000 0.00000 -0.00000 -0.00000 2.23254 A52 2.00356 0.00000 0.00000 -0.00000 -0.00000 2.00356 A53 2.09787 -0.00000 0.00000 0.00000 0.00000 2.09787 A54 2.18173 -0.00000 0.00000 0.00000 0.00000 2.18173 A55 2.12023 0.00000 0.00000 0.00000 0.00000 2.12023 A56 2.08582 0.00000 0.00000 0.00000 0.00000 2.08582 A57 2.07714 -0.00000 0.00000 -0.00000 -0.00000 2.07714 A58 2.10743 0.00000 0.00000 0.00000 0.00000 2.10743 A59 2.10319 -0.00000 0.00000 0.00000 0.00000 2.10319 A60 2.07256 -0.00000 0.00000 -0.00000 -0.00000 2.07256 A61 2.09070 0.00000 0.00000 0.00000 0.00000 2.09070 A62 2.10110 0.00000 0.00000 0.00000 0.00000 2.10110 A63 2.09139 -0.00000 0.00000 -0.00000 -0.00000 2.09139 A64 2.09289 -0.00000 0.00000 -0.00000 -0.00000 2.09289 A65 2.09407 0.00000 0.00000 0.00000 0.00000 2.09407 A66 2.09623 -0.00000 0.00000 -0.00000 -0.00000 2.09623 A67 2.09075 -0.00000 0.00000 0.00000 0.00000 2.09075 A68 2.09061 0.00000 0.00000 0.00000 0.00000 2.09061 A69 2.10182 -0.00000 0.00000 -0.00000 -0.00000 2.10182 A70 2.10746 0.00000 0.00000 0.00000 0.00000 2.10746 A71 2.07573 0.00000 0.00000 0.00000 0.00000 2.07573 A72 2.09999 -0.00000 0.00000 -0.00000 -0.00000 2.09999 A73 3.14126 -0.00000 0.00000 -0.00000 -0.00000 3.14126 A74 3.14174 0.00000 0.00000 0.00000 0.00000 3.14174 D1 -0.01447 0.00000 0.00000 0.00000 0.00000 -0.01447 D2 3.07016 0.00000 0.00000 0.00000 0.00000 3.07017 D3 0.00523 -0.00000 0.00000 -0.00000 -0.00000 0.00522 D4 3.13720 -0.00000 0.00000 -0.00000 -0.00000 3.13720 D5 -2.98115 0.00000 0.00000 0.00000 0.00000 -2.98115 D6 -0.93748 -0.00000 0.00000 0.00000 0.00000 -0.93748 D7 1.20868 0.00000 0.00000 0.00000 0.00000 1.20868 D8 0.00344 -0.00000 0.00000 -0.00000 -0.00000 0.00343 D9 3.13479 0.00000 0.00000 0.00000 0.00000 3.13479 D10 -0.01205 -0.00000 0.00000 -0.00000 -0.00000 -0.01205 D11 3.13341 0.00000 0.00000 0.00000 0.00000 3.13341 D12 -0.01346 -0.00000 0.00000 -0.00001 -0.00001 -0.01347 D13 -3.03184 -0.00000 0.00000 -0.00000 -0.00000 -3.03184 D14 0.00622 0.00000 0.00000 0.00000 0.00000 0.00622 D15 -3.12535 0.00000 0.00000 0.00000 0.00000 -3.12534 D16 0.01698 0.00000 0.00000 0.00001 0.00001 0.01699 D17 -3.12826 0.00000 0.00000 0.00000 0.00000 -3.12826 D18 3.02166 0.00000 0.00000 0.00000 0.00000 3.02166 D19 -0.12358 -0.00000 0.00000 -0.00000 -0.00000 -0.12358 D20 1.72419 -0.00000 0.00000 -0.00000 -0.00000 1.72419 D21 -0.39342 -0.00000 0.00000 -0.00000 -0.00000 -0.39342 D22 -2.47297 -0.00000 0.00000 -0.00000 -0.00000 -2.47298 D23 -1.26762 0.00000 0.00000 0.00000 0.00000 -1.26761 D24 2.89796 0.00000 0.00000 0.00000 0.00000 2.89796 D25 0.81841 0.00000 0.00000 0.00000 0.00000 0.81841 D26 0.01989 -0.00000 0.00000 -0.00000 -0.00000 0.01989 D27 -3.06685 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-0.00000 -0.00000 -3.12092 D64 0.06119 -0.00000 0.00000 -0.00000 -0.00000 0.06119 D65 0.06160 0.00000 0.00000 0.00000 0.00000 0.06160 D66 -3.03948 -0.00000 0.00000 -0.00000 -0.00000 -3.03948 D67 -0.02985 -0.00000 0.00000 -0.00000 -0.00000 -0.02985 D68 3.06926 0.00000 0.00000 0.00000 0.00000 3.06926 D69 3.05215 -0.00000 0.00000 -0.00000 -0.00000 3.05215 D70 -0.02510 -0.00000 0.00000 -0.00000 -0.00000 -0.02510 D71 0.03494 0.00000 0.00000 0.00000 0.00000 0.03494 D72 3.11458 -0.00000 0.00000 -0.00000 -0.00000 3.11457 D73 -3.08279 0.00000 0.00000 0.00000 0.00000 -3.08279 D74 -0.00316 -0.00000 0.00000 -0.00000 -0.00000 -0.00316 D75 0.00495 0.00000 0.00000 0.00000 0.00000 0.00495 D76 3.13998 0.00000 0.00000 0.00000 0.00000 3.13998 D77 -3.12612 0.00000 0.00000 0.00000 0.00000 -3.12612 D78 0.00892 -0.00000 0.00000 -0.00000 -0.00000 0.00892 D79 -3.08885 -0.00000 0.00000 -0.00000 -0.00000 -3.08886 D80 0.04998 -0.00000 0.00000 -0.00000 -0.00000 0.04998 D81 0.05963 0.00000 0.00000 -0.00000 -0.00000 0.05963 D82 -3.08472 0.00000 0.00000 -0.00000 -0.00000 -3.08472 D83 3.14051 -0.00000 0.00000 -0.00000 -0.00000 3.14051 D84 0.00435 -0.00000 0.00000 -0.00000 -0.00000 0.00435 D85 0.00166 -0.00000 0.00000 -0.00000 -0.00000 0.00166 D86 -3.13450 -0.00000 0.00000 -0.00000 -0.00000 -3.13450 D87 -3.14061 0.00000 0.00000 0.00000 0.00000 -3.14061 D88 0.00126 -0.00000 0.00000 -0.00000 -0.00000 0.00126 D89 -0.00170 0.00000 0.00000 0.00000 0.00000 -0.00170 D90 3.14016 0.00000 0.00000 0.00000 0.00000 3.14016 D91 -0.00067 0.00000 0.00000 0.00000 0.00000 -0.00067 D92 -3.14026 0.00000 0.00000 0.00000 0.00000 -3.14026 D93 3.13559 0.00000 0.00000 0.00000 0.00000 3.13559 D94 -0.00400 0.00000 0.00000 0.00000 0.00000 -0.00400 D95 -0.00031 0.00000 0.00000 0.00000 0.00000 -0.00031 D96 -3.14055 0.00000 0.00000 0.00000 0.00000 -3.14055 D97 3.13929 0.00000 0.00000 0.00000 0.00000 3.13929 D98 -0.00095 0.00000 0.00000 0.00000 0.00000 -0.00095 D99 0.00027 -0.00000 0.00000 -0.00000 -0.00000 0.00027 D100 -3.14128 0.00000 0.00000 0.00000 0.00000 -3.14128 D101 3.14051 -0.00000 0.00000 -0.00000 -0.00000 3.14051 D102 -0.00105 0.00000 0.00000 -0.00000 -0.00000 -0.00105 D103 0.00075 -0.00000 0.00000 -0.00000 -0.00000 0.00075 D104 -3.14112 0.00000 0.00000 0.00000 0.00000 -3.14112 D105 -3.14088 -0.00000 0.00000 -0.00000 -0.00000 -3.14088 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 0.000020 0.000006 NO RMS Displacement 0.000003 0.000004 YES Predicted change in Energy=-4.335444D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.180331 5.356044 7.776279 2 9 0 0.038920 7.366190 1.074191 3 9 0 2.832572 10.168414 4.824942 4 8 0 2.571654 5.935423 5.053350 5 1 0 1.621678 5.755020 5.050573 6 7 0 4.941639 6.171163 1.646382 7 7 0 4.795599 8.216444 2.633658 8 7 0 4.642098 7.222543 3.551861 9 7 0 1.775803 7.736498 8.787856 10 7 0 0.075886 9.100502 16.077805 11 6 0 4.975297 7.525441 1.517575 12 6 0 4.720114 6.020542 2.941025 13 6 0 4.282893 7.530884 4.914776 14 6 0 2.764122 7.335311 5.158257 15 6 0 1.974455 8.100075 4.049697 16 6 0 1.292431 7.382893 3.065002 17 6 0 0.697620 8.072565 2.017110 18 6 0 0.723098 9.466874 1.941704 19 6 0 1.426421 10.153698 2.908194 20 6 0 2.049095 9.487265 3.928566 21 6 0 2.374952 7.854366 6.484772 22 6 0 2.090505 7.134917 7.628221 23 6 0 1.808639 5.511395 9.418536 24 6 0 1.628259 6.851601 9.787965 25 6 0 1.295857 7.313944 11.138235 26 6 0 1.197025 6.420215 12.214935 27 6 0 0.883235 6.873851 13.484927 28 6 0 0.661666 8.242658 13.701387 29 6 0 0.759297 9.145633 12.630746 30 6 0 1.073604 8.680786 11.365682 31 6 0 0.339789 8.714096 15.006767 32 1 0 5.146538 8.023236 0.573016 33 1 0 4.613208 5.090525 3.480026 34 1 0 1.260762 6.300170 3.067927 35 1 0 0.159083 9.958905 1.150841 36 1 0 2.321292 8.932212 6.596626 37 1 0 1.727355 4.632831 10.044093 38 1 0 1.370514 5.359170 12.067770 39 1 0 0.809575 6.177924 14.313287 40 1 0 0.587919 10.203111 12.800488 41 1 0 1.151661 9.370701 10.532664 42 1 0 4.569198 8.562854 5.108943 43 1 0 4.823341 6.867105 5.594348 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.317397 0.000000 3 F 5.682843 5.452071 0.000000 4 O 2.811255 4.929051 4.247171 0.000000 5 H 2.810827 4.573030 4.582054 0.966958 0.000000 6 N 6.772361 5.078597 5.525344 4.156902 4.773242 7 N 6.439570 5.077486 3.530635 4.000487 4.687629 8 N 5.233529 5.229602 3.684193 2.863195 3.677322 9 N 2.617917 7.915461 4.768193 4.221823 4.232883 10 N 9.346924 15.103563 11.634719 11.738194 11.626761 11 C 7.189540 4.958807 4.745023 4.561508 5.182974 12 C 5.501975 5.216264 4.931207 3.014140 3.757792 13 C 4.163999 5.726126 3.011322 2.343723 3.202218 14 C 3.333518 4.909916 2.853464 1.416946 1.952971 15 C 4.632440 3.624709 2.369683 2.459610 2.574002 16 C 5.205056 2.352636 3.637107 2.772203 2.588603 17 C 6.538037 1.349796 4.102989 4.159102 3.927695 18 C 7.284553 2.373510 3.640756 5.056743 4.924467 19 C 6.876344 3.613713 2.377267 4.868993 4.896558 20 C 5.647043 4.084998 1.371602 3.762152 3.920616 21 C 2.819127 5.913522 2.884314 2.402083 2.651717 22 C 1.787282 6.871521 4.196563 2.881016 2.961112 23 C 1.690946 8.729276 6.620979 4.451611 4.378745 24 C 2.566779 8.872466 6.089599 4.913854 4.862655 25 C 3.989789 10.142366 7.096983 6.368187 6.292538 26 C 4.669156 11.240651 8.446064 7.308415 7.207697 27 C 6.047716 12.449162 9.468337 8.650023 8.540223 28 C 6.763563 12.672887 9.338771 9.152045 9.052433 29 C 6.320298 11.714918 8.140953 8.426566 8.348592 30 C 5.016230 10.426577 6.934572 7.044622 6.981482 31 C 8.181935 14.000858 10.582937 10.572263 10.465427 32 H 8.234032 5.174036 5.294818 5.573363 6.133348 33 H 4.944409 5.647194 5.546568 2.712405 3.443461 34 H 4.889331 2.569879 4.530011 2.406945 2.087662 35 H 8.316742 2.596630 4.548677 6.102334 5.917748 36 H 3.768345 6.177292 2.220015 3.380107 3.601984 37 H 2.423058 9.527917 7.687894 5.226577 5.119153 38 H 4.367231 11.254335 8.816178 7.139811 7.032840 39 H 6.729557 13.314637 10.490244 9.429219 9.307859 40 H 7.160482 12.077067 8.285469 9.064575 8.995296 41 H 4.977277 9.732367 6.003323 6.621208 6.583873 42 H 4.806766 6.183417 2.382089 3.301010 4.071267 43 H 3.745615 6.600878 3.931131 2.496158 3.432648 6 7 8 9 10 6 N 0.000000 7 N 2.275790 0.000000 8 N 2.196810 1.361800 0.000000 9 N 7.967023 6.871948 5.991281 0.000000 10 N 15.508790 14.275936 13.463889 7.608783 0.000000 11 C 1.360807 1.324922 2.083527 7.945960 15.442970 12 C 1.322067 2.218594 1.350560 6.767489 14.269898 13 C 3.600721 2.436465 1.442790 4.618281 12.032282 14 C 4.293028 3.358109 2.473868 3.783082 11.383279 15 C 4.277944 3.158728 2.852056 4.756239 12.218053 16 C 4.098474 3.626713 3.388659 5.754107 13.181927 17 C 4.665240 4.146597 4.317048 6.864286 14.111922 18 C 5.361438 4.315975 4.794600 7.139481 14.155652 19 C 5.459809 3.896112 4.398473 6.366738 13.280505 20 C 4.956986 3.291665 3.463313 5.172289 12.314510 21 C 5.729841 4.563081 3.760468 2.382660 9.943080 22 C 6.696282 5.782118 4.809887 1.343760 8.906048 23 C 8.405793 7.891374 6.736052 2.312989 7.760798 24 C 8.816284 7.942226 6.936124 1.343514 6.857806 25 C 10.231958 9.240700 8.292090 2.435812 5.392538 26 C 11.215101 10.391200 9.357409 3.716511 4.833493 27 C 12.534575 11.612889 10.626215 4.858324 3.511809 28 C 12.958874 11.814597 10.949765 5.063623 2.593530 29 C 12.124179 10.821132 10.059850 4.217434 3.514442 30 C 10.757542 9.503531 8.713003 2.833716 4.834843 31 C 14.357696 13.160384 12.326778 6.456987 1.168793 32 H 2.150412 2.099222 3.125553 8.884124 16.348409 33 H 2.153578 3.243605 2.133423 6.574580 13.977526 34 H 3.947948 4.044227 3.538135 5.919958 13.360491 35 H 6.120899 5.170320 5.774946 8.116457 14.951857 36 H 6.244560 4.726482 4.192816 2.555148 9.744892 37 H 9.122480 8.784700 7.573072 3.348616 7.687204 38 H 11.046158 10.435405 9.311076 4.071091 5.635069 39 H 13.323832 12.508305 11.471171 5.821782 3.491888 40 H 12.634301 11.181048 10.528877 4.857619 3.495531 41 H 10.176787 8.775243 8.095020 2.470734 5.654988 42 H 4.224717 2.509640 2.055786 4.692582 11.865701 43 H 4.010582 3.253793 2.081091 4.499092 11.723023 11 12 13 14 15 11 C 0.000000 12 C 2.087115 0.000000 13 C 3.467049 2.523488 0.000000 14 C 4.263802 3.235837 1.550547 0.000000 15 C 3.968235 3.618322 2.530064 1.561200 0.000000 16 C 3.997292 3.690579 3.519435 2.559269 1.396112 17 C 4.341359 4.609216 4.641558 3.831550 2.400515 18 C 4.693638 5.371404 5.025869 4.365267 2.806719 19 C 4.629911 5.285118 4.366343 3.846496 2.412621 20 C 4.268991 4.486395 3.128879 2.579595 1.394467 21 C 5.616318 4.628265 2.491939 1.476655 2.479992 22 C 6.768642 5.488759 3.510859 2.568003 3.708212 23 C 8.746958 7.119976 5.521242 4.731764 5.962649 24 C 8.947406 7.558493 5.590749 4.791488 5.882709 25 C 10.302432 8.977342 6.906583 6.157629 7.164208 26 C 11.398700 9.928610 8.003029 7.286281 8.372421 27 C 12.664401 11.252717 9.243206 8.548925 9.576950 28 C 12.944770 11.712992 9.530185 8.844697 9.741605 29 C 11.995926 10.924512 8.634774 7.945733 8.729502 30 C 10.655667 9.557655 7.296300 6.572691 7.394079 31 C 14.312900 13.115815 10.899373 10.235799 11.095339 32 H 1.081348 3.130509 4.454119 5.212829 4.706944 33 H 3.148196 1.080223 2.850083 3.357773 4.042886 34 H 4.207452 3.472954 3.749505 2.775084 2.170919 35 H 5.408526 6.286372 6.088374 5.452418 3.892838 36 H 5.900805 5.253150 2.939424 2.194332 2.701777 37 H 9.571720 7.831726 6.421789 5.678880 6.929331 38 H 11.357544 9.744470 8.022693 7.320426 8.495105 39 H 13.524026 12.026863 10.110709 9.432623 10.506803 40 H 12.398513 11.479457 9.109230 8.447711 9.106129 41 H 9.964788 9.032740 6.689558 5.968843 6.657353 42 H 3.760195 3.344547 1.088409 2.183482 2.840574 43 H 4.132381 2.787014 1.092934 2.156334 3.467321 16 17 18 19 20 16 C 0.000000 17 C 1.388353 0.000000 18 C 2.434937 1.396579 0.000000 19 C 2.778471 2.378297 1.378584 0.000000 20 C 2.397219 2.735236 2.388787 1.368581 0.000000 21 C 3.617867 4.777138 5.095908 4.356438 3.050694 22 C 4.639114 5.856951 6.296372 5.642047 4.384370 23 C 6.643521 7.910439 8.528026 8.005099 6.782708 24 C 6.752280 7.921049 8.320023 7.633861 6.438663 25 C 8.073528 9.172148 9.462524 8.707171 7.567696 26 C 9.200931 10.342886 10.725951 10.030301 8.876752 27 C 10.440374 11.531791 11.831966 11.086917 9.975631 28 C 10.689703 11.685570 11.823393 10.987717 9.948972 29 C 9.741404 10.667921 10.693929 9.797411 8.803876 30 C 8.404386 9.375878 9.463200 8.592034 7.544050 31 C 12.053438 13.010410 13.092344 12.232280 11.235927 32 H 4.634023 4.677682 4.850177 4.881721 4.795544 33 H 4.056446 5.134638 6.054075 6.009852 5.109519 34 H 1.083190 2.136054 3.403745 3.860393 3.394074 35 H 3.403576 2.144464 1.088885 2.175403 3.392690 36 H 3.991405 4.934295 4.950595 3.987148 2.738745 37 H 7.513968 8.793439 9.488162 9.027269 7.814648 38 H 9.227751 10.432212 10.946671 10.338687 9.151409 39 H 11.322943 12.441791 12.801592 12.093942 10.969530 40 H 10.160199 10.992383 10.884554 9.927890 9.019893 41 H 7.728983 8.625889 8.602181 7.669492 6.665815 42 H 4.038218 4.978848 5.063709 4.153448 2.932362 43 H 4.373895 5.592078 6.075575 5.436560 4.163714 21 22 23 24 25 21 C 0.000000 22 C 1.380577 0.000000 23 C 3.796998 2.433207 0.000000 24 C 3.531880 2.226754 1.401844 0.000000 25 C 4.807413 3.603292 2.543520 1.465429 0.000000 26 C 6.023211 4.727267 3.003310 2.502447 1.402783 27 C 7.224182 5.985538 4.387277 3.771351 2.422995 28 C 7.427358 6.336562 5.207510 4.264295 2.799009 29 C 6.484652 5.553409 4.962570 3.754875 2.422926 30 C 5.118570 4.170421 3.791661 2.478457 1.403348 31 C 8.803716 7.746080 6.606295 5.689019 4.223746 32 H 6.531390 7.739791 9.782338 9.933091 11.267417 33 H 4.655867 5.267930 6.580930 7.197319 8.636931 34 H 3.915581 4.709730 6.422816 6.752632 8.133809 35 H 6.147356 7.325418 9.531849 9.295898 10.394042 36 H 1.084962 2.085119 4.464076 3.872193 4.929150 37 H 4.844217 3.496963 1.081575 2.235701 2.927747 38 H 6.197158 4.835417 2.689529 2.737023 2.165814 39 H 8.157605 6.873626 5.039939 4.647863 3.407047 40 H 6.971253 6.198704 5.911003 4.624956 3.407572 41 H 4.492343 3.783642 4.070276 2.669755 2.148898 42 H 2.685065 3.811782 5.958581 5.785392 6.973300 43 H 2.786063 3.417127 5.054779 5.272117 6.586160 26 27 28 29 30 26 C 0.000000 27 C 1.384605 0.000000 28 C 2.411938 1.403417 0.000000 29 C 2.791489 2.430223 1.403983 0.000000 30 C 2.417983 2.791497 2.411880 1.383929 0.000000 31 C 3.713633 2.449047 1.424737 2.451058 3.714444 32 H 12.397685 13.646035 13.875025 12.880081 11.554341 33 H 9.472962 10.825479 11.402931 10.725307 9.359612 34 H 9.148018 10.439614 10.826017 9.989777 8.634530 35 H 11.662496 12.734663 12.677314 11.524317 10.335033 36 H 6.256157 7.331681 7.328538 6.236664 4.935974 37 H 2.861563 4.192141 5.248079 5.290869 4.308123 38 H 1.085160 2.130735 3.389052 3.876575 3.407963 39 H 2.147535 1.084399 2.158571 3.411858 3.875875 40 H 3.876104 3.411692 2.158804 1.084639 2.147564 41 H 3.396684 3.875845 3.399027 2.146288 1.084434 42 H 8.152152 9.305706 9.444650 8.451775 7.167975 43 H 7.561882 8.819622 9.216060 8.439138 7.117462 31 32 33 34 35 31 C 0.000000 32 H 15.228765 0.000000 33 H 12.816322 4.163645 0.000000 34 H 12.215201 4.928772 3.587752 0.000000 35 H 13.912903 5.381023 6.997533 4.274957 0.000000 36 H 8.643170 6.715067 5.452030 4.528144 5.948598 37 H 6.573446 10.624827 7.185027 7.187811 10.484106 38 H 4.577731 12.388905 9.183495 9.049569 11.908168 39 H 2.670914 14.526165 11.532979 11.255072 13.710177 40 H 2.673275 13.230416 11.367167 10.507541 11.660094 41 H 4.594330 10.815234 8.946614 8.072321 9.452502 42 H 10.764650 4.604252 3.835672 4.497915 6.088074 43 H 10.588071 5.162835 2.769611 4.404111 7.145578 36 37 38 39 40 36 H 0.000000 37 H 5.542785 0.000000 38 H 6.603334 2.179489 0.000000 39 H 8.331762 4.632024 2.455068 0.000000 40 H 6.565643 6.318547 4.961158 4.305790 0.000000 41 H 4.129492 4.797660 4.300794 4.960239 2.480673 42 H 2.720792 6.919311 8.301834 10.224609 8.814811 43 H 3.395509 5.863220 7.490065 9.623159 8.999789 41 42 43 41 H 0.000000 42 H 6.461341 0.000000 43 H 6.643508 1.782070 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): 0.3451356 0.0570198 0.0542901 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 2809.4972819749 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ 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-31113.chk" B after Tr= 0.000001 -0.000000 0.000000 Rot= 1.000000 -0.000000 -0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37065675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 541. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 3405 263. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 541. Iteration 1 A^-1*A deviation from orthogonality is 2.99D-15 for 2833 2588. Error on total polarization charges = 0.00899 SCF Done: E(RM06L) = -1754.61474981 A.U. after 5 cycles NFock= 5 Conv=0.20D-08 -V/T= 2.0065 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000932 0.000000230 0.000000503 2 9 0.000001958 -0.000000920 -0.000000701 3 9 0.000001338 -0.000000723 -0.000000473 4 8 0.000000165 -0.000000546 0.000000609 5 1 0.000000176 -0.000000338 0.000000265 6 7 0.000001310 -0.000002093 0.000001307 7 7 0.000001948 -0.000001729 0.000000816 8 7 0.000000855 -0.000001489 0.000000823 9 7 -0.000000632 0.000000599 -0.000000196 10 7 -0.000002780 0.000002835 -0.000001117 11 6 0.000001735 -0.000002033 0.000001027 12 6 0.000001259 -0.000001684 0.000001376 13 6 0.000000636 -0.000001026 0.000000726 14 6 0.000000507 -0.000000583 0.000000296 15 6 0.000001088 -0.000000625 -0.000000251 16 6 0.000001275 -0.000000751 -0.000000210 17 6 0.000001834 -0.000000817 -0.000000590 18 6 0.000002215 -0.000000891 -0.000000980 19 6 0.000002047 -0.000000815 -0.000000896 20 6 0.000001571 -0.000000716 -0.000000444 21 6 0.000000214 -0.000000168 0.000000051 22 6 -0.000000310 0.000000184 0.000000062 23 6 -0.000001357 0.000000695 0.000000418 24 6 -0.000001216 0.000000892 -0.000000044 25 6 -0.000001541 0.000001295 -0.000000226 26 6 -0.000002151 0.000001577 -0.000000014 27 6 -0.000002457 0.000001939 -0.000000282 28 6 -0.000002182 0.000002104 -0.000000695 29 6 -0.000001577 0.000001805 -0.000000896 30 6 -0.000001260 0.000001420 -0.000000651 31 6 -0.000002537 0.000002523 -0.000000859 32 1 0.000002308 -0.000002357 0.000000917 33 1 0.000000561 -0.000001496 0.000001455 34 1 0.000001000 -0.000000723 0.000000008 35 1 0.000002621 -0.000000911 -0.000001289 36 1 0.000000460 -0.000000150 -0.000000284 37 1 -0.000001854 0.000000871 0.000000614 38 1 -0.000002367 0.000001488 0.000000279 39 1 -0.000002936 0.000002204 -0.000000112 40 1 -0.000001363 0.000001890 -0.000001200 41 1 -0.000000794 0.000001168 -0.000000796 42 1 0.000000886 -0.000001109 0.000000597 43 1 0.000000281 -0.000001028 0.000001059 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002936 RMS 0.000001291 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000170 RMS 0.000000032 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= -2.50D-11 DEPred=-4.34D-12 R= 5.77D+00 Trust test= 5.77D+00 RLast= 1.90D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 -1 0 0 -1 0 0 0 0 0 0 0 0 1 1 1 ITU= 0 1 0 -1 1 0 Eigenvalues --- 0.00212 0.00448 0.00627 0.00947 0.01136 Eigenvalues --- 0.01264 0.01515 0.01574 0.01642 0.01800 Eigenvalues --- 0.01808 0.01832 0.02004 0.02040 0.02046 Eigenvalues --- 0.02087 0.02117 0.02123 0.02127 0.02170 Eigenvalues --- 0.02173 0.02193 0.02206 0.02212 0.02240 Eigenvalues --- 0.02271 0.02292 0.02349 0.02450 0.02463 Eigenvalues --- 0.02488 0.03361 0.03745 0.04624 0.05206 Eigenvalues --- 0.05537 0.06539 0.06895 0.07052 0.07445 Eigenvalues --- 0.08488 0.08566 0.09225 0.12725 0.13698 Eigenvalues --- 0.15163 0.15632 0.15855 0.15969 0.15995 Eigenvalues --- 0.16003 0.16012 0.16013 0.16039 0.16210 Eigenvalues --- 0.16317 0.17700 0.20327 0.21182 0.22075 Eigenvalues --- 0.22934 0.23250 0.23337 0.23631 0.23832 Eigenvalues --- 0.24021 0.24248 0.24716 0.24846 0.24992 Eigenvalues --- 0.25001 0.25317 0.25466 0.25974 0.26089 Eigenvalues --- 0.26735 0.31168 0.32223 0.33504 0.34147 Eigenvalues --- 0.34277 0.34616 0.34852 0.35035 0.35106 Eigenvalues --- 0.35147 0.35190 0.35282 0.35488 0.35654 Eigenvalues --- 0.35819 0.36202 0.36668 0.37928 0.39755 Eigenvalues --- 0.40433 0.41370 0.41691 0.41958 0.42309 Eigenvalues --- 0.43328 0.43881 0.44609 0.44846 0.45366 Eigenvalues --- 0.45810 0.46446 0.46711 0.46769 0.48878 Eigenvalues --- 0.49207 0.51007 0.51119 0.51460 0.52485 Eigenvalues --- 0.53221 0.54582 0.54765 0.55398 0.56337 Eigenvalues --- 0.58994 0.65617 1.22460 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 26 25 24 23 22 21 20 19 18 17 RFO step: Lambda=-1.56433567D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.12081195D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000226 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 3.37747 -0.00000 0.00000 -0.00000 -0.00000 3.37747 R2 3.19542 0.00000 0.00000 0.00000 0.00000 3.19542 R3 2.55074 0.00000 0.00000 0.00000 0.00000 2.55074 R4 2.59195 -0.00000 0.00000 -0.00000 -0.00000 2.59195 R5 1.82729 -0.00000 0.00000 -0.00000 -0.00000 1.82729 R6 2.67764 -0.00000 0.00000 -0.00000 -0.00000 2.67764 R7 2.57155 0.00000 0.00000 0.00000 0.00000 2.57155 R8 2.49834 -0.00000 0.00000 -0.00000 -0.00000 2.49834 R9 2.57343 -0.00000 0.00000 -0.00000 -0.00000 2.57343 R10 2.50374 -0.00000 0.00000 -0.00000 -0.00000 2.50374 R11 2.55219 -0.00000 0.00000 -0.00000 -0.00000 2.55219 R12 2.72648 0.00000 0.00000 0.00000 0.00000 2.72648 R13 2.53934 -0.00000 0.00000 -0.00000 -0.00000 2.53934 R14 2.53887 0.00000 0.00000 0.00000 0.00000 2.53887 R15 2.20870 -0.00000 0.00000 -0.00000 -0.00000 2.20870 R16 2.04345 0.00000 0.00000 0.00000 0.00000 2.04345 R17 2.04133 -0.00000 0.00000 -0.00000 -0.00000 2.04133 R18 2.93011 0.00000 0.00000 0.00000 0.00000 2.93011 R19 2.05679 -0.00000 0.00000 -0.00000 -0.00000 2.05679 R20 2.06535 -0.00000 0.00000 -0.00000 -0.00000 2.06535 R21 2.95024 0.00000 0.00000 0.00000 0.00000 2.95024 R22 2.79047 -0.00000 0.00000 -0.00000 -0.00000 2.79047 R23 2.63827 -0.00000 0.00000 -0.00000 -0.00000 2.63827 R24 2.63516 -0.00000 0.00000 -0.00000 -0.00000 2.63516 R25 2.62361 -0.00000 0.00000 -0.00000 -0.00000 2.62361 R26 2.04693 -0.00000 0.00000 -0.00000 -0.00000 2.04693 R27 2.63915 -0.00000 0.00000 -0.00000 -0.00000 2.63915 R28 2.60515 -0.00000 0.00000 -0.00000 -0.00000 2.60515 R29 2.05770 0.00000 0.00000 -0.00000 -0.00000 2.05770 R30 2.58624 -0.00000 0.00000 0.00000 0.00000 2.58624 R31 2.60891 -0.00000 0.00000 -0.00000 -0.00000 2.60891 R32 2.05028 -0.00000 0.00000 -0.00000 -0.00000 2.05028 R33 2.64910 0.00000 0.00000 0.00000 0.00000 2.64910 R34 2.04388 0.00000 0.00000 0.00000 0.00000 2.04388 R35 2.76926 0.00000 0.00000 0.00000 0.00000 2.76926 R36 2.65088 0.00000 0.00000 0.00000 0.00000 2.65088 R37 2.65194 0.00000 0.00000 0.00000 0.00000 2.65194 R38 2.61652 -0.00000 0.00000 -0.00000 -0.00000 2.61652 R39 2.05066 0.00000 0.00000 0.00000 0.00000 2.05066 R40 2.65207 0.00000 0.00000 0.00000 0.00000 2.65207 R41 2.04922 0.00000 0.00000 0.00000 0.00000 2.04922 R42 2.65314 0.00000 0.00000 0.00000 0.00000 2.65314 R43 2.69236 0.00000 0.00000 0.00000 0.00000 2.69236 R44 2.61525 0.00000 0.00000 0.00000 0.00000 2.61525 R45 2.04967 0.00000 0.00000 0.00000 0.00000 2.04967 R46 2.04928 -0.00000 0.00000 -0.00000 -0.00000 2.04928 A1 1.54876 -0.00000 0.00000 -0.00000 -0.00000 1.54876 A2 1.89440 0.00000 0.00000 0.00000 0.00000 1.89440 A3 1.78259 -0.00000 0.00000 0.00000 0.00000 1.78259 A4 1.77483 -0.00000 0.00000 -0.00000 -0.00000 1.77483 A5 1.91569 0.00000 0.00000 0.00000 0.00000 1.91569 A6 2.10484 -0.00000 0.00000 -0.00000 -0.00000 2.10484 A7 2.25471 -0.00000 0.00000 -0.00000 -0.00000 2.25471 A8 1.95331 -0.00000 0.00000 -0.00000 -0.00000 1.95331 A9 2.02189 0.00000 0.00000 0.00000 0.00000 2.02189 A10 2.14687 -0.00000 0.00000 -0.00000 -0.00000 2.14687 A11 2.11438 -0.00000 0.00000 -0.00000 -0.00000 2.11438 A12 1.92963 -0.00000 0.00000 -0.00000 -0.00000 1.92963 A13 2.21842 -0.00000 0.00000 -0.00000 -0.00000 2.21842 A14 2.13513 0.00000 0.00000 0.00000 0.00000 2.13513 A15 1.94469 0.00000 0.00000 0.00000 0.00000 1.94469 A16 1.88143 -0.00000 0.00000 -0.00000 -0.00000 1.88143 A17 1.91182 -0.00000 0.00000 -0.00000 -0.00000 1.91182 A18 1.92755 -0.00000 0.00000 0.00000 0.00000 1.92755 A19 1.88611 -0.00000 0.00000 -0.00000 -0.00000 1.88611 A20 1.91224 0.00000 0.00000 -0.00000 -0.00000 1.91224 A21 1.81939 0.00000 0.00000 0.00000 0.00000 1.81939 A22 1.94194 -0.00000 0.00000 -0.00000 -0.00000 1.94194 A23 1.95842 -0.00000 0.00000 -0.00000 -0.00000 1.95842 A24 1.89880 0.00000 0.00000 0.00000 0.00000 1.89880 A25 1.93358 -0.00000 0.00000 -0.00000 -0.00000 1.93358 A26 1.90962 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2.04300 A45 2.00659 0.00000 0.00000 0.00000 0.00000 2.00659 A46 1.96694 0.00000 0.00000 0.00000 0.00000 1.96694 A47 2.18576 -0.00000 0.00000 0.00000 0.00000 2.18576 A48 2.12905 -0.00000 0.00000 -0.00000 -0.00000 2.12905 A49 1.95202 -0.00000 0.00000 -0.00000 -0.00000 1.95202 A50 2.09857 0.00000 0.00000 0.00000 0.00000 2.09857 A51 2.23254 0.00000 0.00000 0.00000 0.00000 2.23254 A52 2.00356 0.00000 0.00000 0.00000 0.00000 2.00356 A53 2.09787 -0.00000 0.00000 -0.00000 -0.00000 2.09787 A54 2.18173 -0.00000 0.00000 0.00000 0.00000 2.18173 A55 2.12023 -0.00000 0.00000 0.00000 0.00000 2.12023 A56 2.08582 0.00000 0.00000 -0.00000 -0.00000 2.08582 A57 2.07714 0.00000 0.00000 -0.00000 -0.00000 2.07714 A58 2.10743 0.00000 0.00000 0.00000 0.00000 2.10743 A59 2.10319 -0.00000 0.00000 -0.00000 -0.00000 2.10319 A60 2.07256 0.00000 0.00000 0.00000 0.00000 2.07256 A61 2.09070 -0.00000 0.00000 -0.00000 -0.00000 2.09070 A62 2.10110 0.00000 0.00000 0.00000 0.00000 2.10110 A63 2.09139 -0.00000 0.00000 -0.00000 -0.00000 2.09139 A64 2.09289 -0.00000 0.00000 -0.00000 -0.00000 2.09289 A65 2.09407 0.00000 0.00000 0.00000 0.00000 2.09407 A66 2.09623 0.00000 0.00000 -0.00000 -0.00000 2.09623 A67 2.09075 0.00000 0.00000 0.00000 0.00000 2.09075 A68 2.09061 -0.00000 0.00000 -0.00000 -0.00000 2.09061 A69 2.10182 -0.00000 0.00000 -0.00000 -0.00000 2.10182 A70 2.10746 0.00000 0.00000 0.00000 0.00000 2.10746 A71 2.07573 -0.00000 0.00000 -0.00000 -0.00000 2.07573 A72 2.09999 0.00000 0.00000 -0.00000 -0.00000 2.09999 A73 3.14126 0.00000 0.00000 0.00000 0.00000 3.14126 A74 3.14174 0.00000 0.00000 0.00000 0.00000 3.14174 D1 -0.01447 -0.00000 0.00000 -0.00000 -0.00000 -0.01447 D2 3.07017 -0.00000 0.00000 -0.00000 -0.00000 3.07016 D3 0.00522 0.00000 0.00000 0.00000 0.00000 0.00523 D4 3.13720 0.00000 0.00000 0.00000 0.00000 3.13720 D5 -2.98115 -0.00000 0.00000 0.00000 0.00000 -2.98115 D6 -0.93748 0.00000 0.00000 0.00000 0.00000 -0.93748 D7 1.20868 0.00000 0.00000 0.00000 0.00000 1.20868 D8 0.00343 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0.00000 0.00000 0.01989 D27 -3.06685 0.00000 0.00000 0.00000 0.00000 -3.06685 D28 -0.01621 0.00000 0.00000 0.00000 0.00000 -0.01621 D29 3.13160 -0.00000 0.00000 -0.00000 -0.00000 3.13160 D30 1.18788 0.00000 0.00000 0.00000 0.00000 1.18788 D31 -0.88544 0.00000 0.00000 0.00000 0.00000 -0.88544 D32 -2.98528 -0.00000 0.00000 0.00000 0.00000 -2.98528 D33 -3.00479 0.00000 0.00000 0.00000 0.00000 -3.00479 D34 1.20508 0.00000 0.00000 0.00000 0.00000 1.20508 D35 -0.89476 0.00000 0.00000 0.00000 0.00000 -0.89476 D36 -0.91334 0.00000 0.00000 0.00000 0.00000 -0.91333 D37 -2.98665 0.00000 0.00000 0.00000 0.00000 -2.98665 D38 1.19669 -0.00000 0.00000 0.00000 0.00000 1.19669 D39 -0.08573 -0.00000 0.00000 -0.00000 -0.00000 -0.08573 D40 -3.10386 -0.00000 0.00000 -0.00000 -0.00000 -3.10386 D41 1.90896 0.00000 0.00000 0.00000 0.00000 1.90896 D42 -1.10917 0.00000 0.00000 -0.00000 -0.00000 -1.10917 D43 -2.25964 0.00000 0.00000 0.00000 0.00000 -2.25964 D44 1.00542 0.00000 0.00000 -0.00000 -0.00000 1.00542 D45 0.20902 0.00000 0.00000 -0.00000 -0.00000 0.20902 D46 -2.95686 0.00000 0.00000 -0.00000 -0.00000 -2.95686 D47 -1.81651 0.00000 0.00000 -0.00000 -0.00000 -1.81651 D48 1.30079 0.00000 0.00000 -0.00000 -0.00000 1.30079 D49 2.37329 -0.00000 0.00000 -0.00000 -0.00000 2.37329 D50 -0.79259 -0.00000 0.00000 -0.00000 -0.00000 -0.79259 D51 -3.03945 -0.00000 0.00000 -0.00000 -0.00000 -3.03945 D52 0.04332 -0.00000 0.00000 -0.00000 -0.00000 0.04332 D53 -0.01758 0.00000 0.00000 0.00000 0.00000 -0.01758 D54 3.06519 0.00000 0.00000 0.00000 0.00000 3.06519 D55 -0.00993 -0.00000 0.00000 0.00000 0.00000 -0.00993 D56 3.06885 -0.00000 0.00000 0.00000 0.00000 3.06885 D57 -3.02966 -0.00000 0.00000 -0.00000 -0.00000 -3.02966 D58 0.04912 -0.00000 0.00000 -0.00000 -0.00000 0.04911 D59 -3.13886 -0.00000 0.00000 -0.00000 -0.00000 -3.13886 D60 -0.03775 -0.00000 0.00000 -0.00000 -0.00000 -0.03775 D61 0.05998 -0.00000 0.00000 -0.00000 -0.00000 0.05998 D62 -3.12210 0.00000 0.00000 0.00000 0.00000 -3.12210 D63 -3.12092 -0.00000 0.00000 0.00000 0.00000 -3.12092 D64 0.06119 0.00000 0.00000 0.00000 0.00000 0.06119 D65 0.06160 -0.00000 0.00000 -0.00000 -0.00000 0.06160 D66 -3.03948 -0.00000 0.00000 -0.00000 -0.00000 -3.03948 D67 -0.02985 0.00000 0.00000 0.00000 0.00000 -0.02985 D68 3.06926 0.00000 0.00000 0.00000 0.00000 3.06926 D69 3.05215 0.00000 0.00000 -0.00000 -0.00000 3.05215 D70 -0.02510 -0.00000 0.00000 0.00000 0.00000 -0.02510 D71 0.03494 -0.00000 0.00000 0.00000 0.00000 0.03494 D72 3.11457 0.00000 0.00000 0.00000 0.00000 3.11458 D73 -3.08279 -0.00000 0.00000 -0.00000 -0.00000 -3.08279 D74 -0.00316 0.00000 0.00000 0.00000 0.00000 -0.00316 D75 0.00495 -0.00000 0.00000 -0.00000 -0.00000 0.00495 D76 3.13998 -0.00000 0.00000 -0.00000 -0.00000 3.13998 D77 -3.12612 -0.00000 0.00000 -0.00000 -0.00000 -3.12612 D78 0.00892 0.00000 0.00000 0.00000 0.00000 0.00892 D79 -3.08886 0.00000 0.00000 -0.00000 -0.00000 -3.08886 D80 0.04998 0.00000 0.00000 -0.00000 -0.00000 0.04998 D81 0.05963 -0.00000 0.00000 -0.00000 -0.00000 0.05963 D82 -3.08472 -0.00000 0.00000 -0.00000 -0.00000 -3.08472 D83 3.14051 0.00000 0.00000 0.00000 0.00000 3.14051 D84 0.00435 0.00000 0.00000 0.00000 0.00000 0.00435 D85 0.00166 0.00000 0.00000 0.00000 0.00000 0.00166 D86 -3.13450 0.00000 0.00000 -0.00000 -0.00000 -3.13450 D87 -3.14061 -0.00000 0.00000 -0.00000 -0.00000 -3.14061 D88 0.00126 -0.00000 0.00000 -0.00000 -0.00000 0.00126 D89 -0.00170 -0.00000 0.00000 -0.00000 -0.00000 -0.00170 D90 3.14016 0.00000 0.00000 0.00000 0.00000 3.14016 D91 -0.00067 0.00000 0.00000 0.00000 0.00000 -0.00067 D92 -3.14026 -0.00000 0.00000 -0.00000 -0.00000 -3.14026 D93 3.13559 0.00000 0.00000 0.00000 0.00000 3.13559 D94 -0.00400 -0.00000 0.00000 0.00000 0.00000 -0.00400 D95 -0.00031 -0.00000 0.00000 -0.00000 -0.00000 -0.00031 D96 -3.14055 -0.00000 0.00000 -0.00000 -0.00000 -3.14055 D97 3.13929 0.00000 0.00000 0.00000 0.00000 3.13929 D98 -0.00095 -0.00000 0.00000 -0.00000 -0.00000 -0.00095 D99 0.00027 0.00000 0.00000 0.00000 0.00000 0.00027 D100 -3.14128 0.00000 0.00000 0.00000 0.00000 -3.14128 D101 3.14051 0.00000 0.00000 0.00000 0.00000 3.14051 D102 -0.00105 0.00000 0.00000 0.00000 0.00000 -0.00105 D103 0.00075 0.00000 0.00000 0.00000 0.00000 0.00075 D104 -3.14112 -0.00000 0.00000 -0.00000 -0.00000 -3.14112 D105 -3.14088 0.00000 0.00000 0.00000 0.00000 -3.14088 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=-1.812736D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.180329 5.356044 7.776279 2 9 0 0.038919 7.366189 1.074192 3 9 0 2.832573 10.168412 4.824942 4 8 0 2.571653 5.935422 5.053350 5 1 0 1.621677 5.755019 5.050573 6 7 0 4.941637 6.171168 1.646379 7 7 0 4.795603 8.216447 2.633661 8 7 0 4.642099 7.222543 3.551861 9 7 0 1.775803 7.736498 8.787856 10 7 0 0.075886 9.100504 16.077805 11 6 0 4.975296 7.525447 1.517576 12 6 0 4.720114 6.020544 2.941022 13 6 0 4.282893 7.530882 4.914777 14 6 0 2.764122 7.335310 5.158258 15 6 0 1.974455 8.100074 4.049697 16 6 0 1.292431 7.382892 3.065002 17 6 0 0.697620 8.072564 2.017111 18 6 0 0.723098 9.466873 1.941704 19 6 0 1.426422 10.153697 2.908194 20 6 0 2.049095 9.487263 3.928566 21 6 0 2.374953 7.854365 6.484772 22 6 0 2.090505 7.134916 7.628221 23 6 0 1.808638 5.511395 9.418536 24 6 0 1.628258 6.851601 9.787965 25 6 0 1.295856 7.313944 11.138235 26 6 0 1.197024 6.420216 12.214935 27 6 0 0.883235 6.873852 13.484927 28 6 0 0.661667 8.242659 13.701386 29 6 0 0.759298 9.145634 12.630745 30 6 0 1.073604 8.680786 11.365682 31 6 0 0.339789 8.714097 15.006766 32 1 0 5.146538 8.023244 0.573018 33 1 0 4.613208 5.090526 3.480021 34 1 0 1.260761 6.300169 3.067928 35 1 0 0.159083 9.958904 1.150841 36 1 0 2.321293 8.932211 6.596626 37 1 0 1.727354 4.632831 10.044094 38 1 0 1.370513 5.359171 12.067770 39 1 0 0.809574 6.177925 14.313288 40 1 0 0.587920 10.203112 12.800487 41 1 0 1.151662 9.370702 10.532663 42 1 0 4.569200 8.562851 5.108946 43 1 0 4.823341 6.867100 5.594347 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.317396 0.000000 3 F 5.682843 5.452071 0.000000 4 O 2.811254 4.929050 4.247171 0.000000 5 H 2.810826 4.573029 4.582054 0.966958 0.000000 6 N 6.772365 5.078594 5.525340 4.156905 4.773244 7 N 6.439571 5.077492 3.530632 4.000491 4.687632 8 N 5.233530 5.229602 3.684191 2.863198 3.677325 9 N 2.617917 7.915460 4.768193 4.221822 4.232882 10 N 9.346924 15.103563 11.634719 11.738193 11.626761 11 C 7.189542 4.958808 4.745018 4.561511 5.182977 12 C 5.501979 5.216264 4.931205 3.014144 3.757795 13 C 4.163999 5.726127 3.011323 2.343723 3.202218 14 C 3.333518 4.909916 2.853464 1.416946 1.952971 15 C 4.632440 3.624709 2.369683 2.459610 2.574002 16 C 5.205055 2.352636 3.637107 2.772202 2.588602 17 C 6.538036 1.349796 4.102989 4.159102 3.927695 18 C 7.284552 2.373510 3.640756 5.056743 4.924466 19 C 6.876343 3.613713 2.377267 4.868993 4.896557 20 C 5.647043 4.084998 1.371602 3.762152 3.920616 21 C 2.819127 5.913522 2.884314 2.402083 2.651717 22 C 1.787282 6.871520 4.196563 2.881015 2.961112 23 C 1.690946 8.729275 6.620979 4.451610 4.378745 24 C 2.566779 8.872465 6.089599 4.913853 4.862655 25 C 3.989789 10.142366 7.096983 6.368187 6.292538 26 C 4.669156 11.240650 8.446064 7.308414 7.207697 27 C 6.047716 12.449161 9.468337 8.650023 8.540223 28 C 6.763563 12.672886 9.338771 9.152045 9.052433 29 C 6.320298 11.714917 8.140953 8.426566 8.348591 30 C 5.016230 10.426576 6.934572 7.044622 6.981482 31 C 8.181935 14.000857 10.582937 10.572263 10.465427 32 H 8.234034 5.174038 5.294812 5.573366 6.133350 33 H 4.944414 5.647192 5.546567 2.712409 3.443465 34 H 4.889330 2.569879 4.530011 2.406944 2.087661 35 H 8.316741 2.596630 4.548676 6.102334 5.917747 36 H 3.768345 6.177292 2.220015 3.380107 3.601984 37 H 2.423058 9.527917 7.687894 5.226576 5.119153 38 H 4.367232 11.254334 8.816178 7.139810 7.032840 39 H 6.729557 13.314636 10.490244 9.429219 9.307859 40 H 7.160482 12.077066 8.285469 9.064574 8.995296 41 H 4.977277 9.732366 6.003323 6.621208 6.583873 42 H 4.806764 6.183420 2.382091 3.301010 4.071267 43 H 3.745615 6.600877 3.931133 2.496157 3.432647 6 7 8 9 10 6 N 0.000000 7 N 2.275790 0.000000 8 N 2.196810 1.361800 0.000000 9 N 7.967023 6.871947 5.991281 0.000000 10 N 15.508791 14.275934 13.463889 7.608783 0.000000 11 C 1.360807 1.324922 2.083527 7.945960 15.442969 12 C 1.322067 2.218594 1.350560 6.767491 14.269901 13 C 3.600721 2.436465 1.442790 4.618281 12.032282 14 C 4.293028 3.358110 2.473868 3.783082 11.383279 15 C 4.277942 3.158730 2.852056 4.756238 12.218052 16 C 4.098473 3.626718 3.388660 5.754106 13.181927 17 C 4.665237 4.146601 4.317049 6.864285 14.111921 18 C 5.361433 4.315978 4.794600 7.139481 14.155651 19 C 5.459804 3.896112 4.398471 6.366737 13.280505 20 C 4.956981 3.291664 3.463312 5.172289 12.314510 21 C 5.729840 4.563081 3.760468 2.382660 9.943080 22 C 6.696283 5.782118 4.809888 1.343760 8.906048 23 C 8.405796 7.891374 6.736053 2.312989 7.760798 24 C 8.816286 7.942225 6.936125 1.343514 6.857806 25 C 10.231959 9.240699 8.292091 2.435812 5.392538 26 C 11.215103 10.391199 9.357410 3.716511 4.833493 27 C 12.534577 11.612888 10.626216 4.858324 3.511809 28 C 12.958875 11.814595 10.949765 5.063623 2.593530 29 C 12.124179 10.821129 10.059850 4.217434 3.514442 30 C 10.757542 9.503529 8.713003 2.833716 4.834843 31 C 14.357697 13.160382 12.326778 6.456987 1.168793 32 H 2.150412 2.099222 3.125553 8.884123 16.348407 33 H 2.153578 3.243606 2.133423 6.574584 13.977531 34 H 3.947948 4.044233 3.538137 5.919957 13.360490 35 H 6.120893 5.170322 5.774946 8.116456 14.951856 36 H 6.244558 4.726480 4.192815 2.555147 9.744892 37 H 9.122484 8.784701 7.573073 3.348616 7.687204 38 H 11.046161 10.435405 9.311077 4.071091 5.635069 39 H 13.323835 12.508304 11.471172 5.821782 3.491889 40 H 12.634301 11.181046 10.528877 4.857619 3.495531 41 H 10.176786 8.775240 8.095019 2.470734 5.654988 42 H 4.224717 2.509639 2.055786 4.692580 11.865698 43 H 4.010582 3.253792 2.081090 4.499094 11.723025 11 12 13 14 15 11 C 0.000000 12 C 2.087115 0.000000 13 C 3.467049 2.523488 0.000000 14 C 4.263802 3.235838 1.550547 0.000000 15 C 3.968234 3.618321 2.530065 1.561200 0.000000 16 C 3.997293 3.690580 3.519436 2.559269 1.396112 17 C 4.341358 4.609215 4.641559 3.831550 2.400514 18 C 4.693635 5.371402 5.025869 4.365267 2.806719 19 C 4.629906 5.285115 4.366344 3.846496 2.412620 20 C 4.268987 4.486394 3.128880 2.579595 1.394467 21 C 5.616316 4.628266 2.491939 1.476655 2.479992 22 C 6.768642 5.488762 3.510859 2.568002 3.708211 23 C 8.746959 7.119980 5.521242 4.731764 5.962649 24 C 8.947406 7.558496 5.590748 4.791487 5.882708 25 C 10.302431 8.977345 6.906582 6.157629 7.164208 26 C 11.398700 9.928613 8.003029 7.286281 8.372421 27 C 12.664401 11.252720 9.243205 8.548925 9.576949 28 C 12.944769 11.712994 9.530184 8.844696 9.741605 29 C 11.995924 10.924514 8.634774 7.945733 8.729502 30 C 10.655665 9.557657 7.296299 6.572691 7.394078 31 C 14.312899 13.115817 10.899372 10.235798 11.095338 32 H 1.081349 3.130509 4.454118 5.212828 4.706942 33 H 3.148196 1.080223 2.850083 3.357775 4.042886 34 H 4.207454 3.472956 3.749505 2.775084 2.170919 35 H 5.408523 6.286369 6.088375 5.452418 3.892838 36 H 5.900802 5.253150 2.939424 2.194332 2.701777 37 H 9.571722 7.831730 6.421789 5.678880 6.929331 38 H 11.357545 9.744474 8.022693 7.320426 8.495104 39 H 13.524027 12.026866 10.110709 9.432623 10.506803 40 H 12.398510 11.479458 9.109230 8.447711 9.106129 41 H 9.964785 9.032742 6.689558 5.968843 6.657352 42 H 3.760194 3.344547 1.088409 2.183482 2.840576 43 H 4.132381 2.787013 1.092934 2.156334 3.467321 16 17 18 19 20 16 C 0.000000 17 C 1.388353 0.000000 18 C 2.434937 1.396579 0.000000 19 C 2.778471 2.378296 1.378584 0.000000 20 C 2.397219 2.735236 2.388787 1.368581 0.000000 21 C 3.617867 4.777138 5.095907 4.356437 3.050693 22 C 4.639114 5.856950 6.296372 5.642047 4.384370 23 C 6.643520 7.910439 8.528026 8.005099 6.782708 24 C 6.752279 7.921048 8.320023 7.633860 6.438663 25 C 8.073528 9.172148 9.462523 8.707170 7.567696 26 C 9.200930 10.342885 10.725950 10.030300 8.876752 27 C 10.440374 11.531790 11.831966 11.086917 9.975630 28 C 10.689702 11.685569 11.823393 10.987717 9.948971 29 C 9.741403 10.667920 10.693929 9.797410 8.803875 30 C 8.404385 9.375877 9.463199 8.592034 7.544049 31 C 12.053438 13.010409 13.092343 12.232280 11.235926 32 H 4.634024 4.677682 4.850174 4.881715 4.795540 33 H 4.056445 5.134637 6.054072 6.009850 5.109518 34 H 1.083190 2.136054 3.403745 3.860393 3.394074 35 H 3.403576 2.144464 1.088885 2.175403 3.392690 36 H 3.991405 4.934295 4.950595 3.987149 2.738745 37 H 7.513968 8.793439 9.488162 9.027269 7.814647 38 H 9.227750 10.432212 10.946670 10.338687 9.151408 39 H 11.322942 12.441790 12.801592 12.093941 10.969530 40 H 10.160199 10.992382 10.884553 9.927889 9.019893 41 H 7.728982 8.625888 8.602180 7.669492 6.665814 42 H 4.038221 4.978851 5.063712 4.153451 2.932365 43 H 4.373894 5.592078 6.075575 5.436561 4.163715 21 22 23 24 25 21 C 0.000000 22 C 1.380577 0.000000 23 C 3.796998 2.433207 0.000000 24 C 3.531879 2.226754 1.401844 0.000000 25 C 4.807413 3.603292 2.543520 1.465429 0.000000 26 C 6.023211 4.727267 3.003310 2.502447 1.402783 27 C 7.224182 5.985538 4.387277 3.771351 2.422995 28 C 7.427358 6.336562 5.207510 4.264295 2.799009 29 C 6.484652 5.553409 4.962570 3.754875 2.422926 30 C 5.118570 4.170421 3.791661 2.478457 1.403348 31 C 8.803716 7.746080 6.606295 5.689019 4.223746 32 H 6.531388 7.739790 9.782338 9.933090 11.267416 33 H 4.655870 5.267934 6.580935 7.197324 8.636936 34 H 3.915581 4.709730 6.422815 6.752631 8.133808 35 H 6.147355 7.325418 9.531849 9.295898 10.394042 36 H 1.084962 2.085118 4.464076 3.872193 4.929150 37 H 4.844217 3.496963 1.081575 2.235701 2.927747 38 H 6.197158 4.835417 2.689529 2.737023 2.165814 39 H 8.157605 6.873626 5.039939 4.647863 3.407047 40 H 6.971252 6.198704 5.911003 4.624956 3.407572 41 H 4.492343 3.783642 4.070276 2.669755 2.148898 42 H 2.685064 3.811781 5.958578 5.785389 6.973297 43 H 2.786064 3.417128 5.054779 5.272118 6.586161 26 27 28 29 30 26 C 0.000000 27 C 1.384605 0.000000 28 C 2.411938 1.403418 0.000000 29 C 2.791489 2.430223 1.403983 0.000000 30 C 2.417983 2.791497 2.411880 1.383929 0.000000 31 C 3.713633 2.449047 1.424737 2.451058 3.714444 32 H 12.397684 13.646034 13.875023 12.880078 11.554338 33 H 9.472967 10.825484 11.402936 10.725311 9.359616 34 H 9.148017 10.439613 10.826016 9.989776 8.634529 35 H 11.662496 12.734662 12.677313 11.524316 10.335032 36 H 6.256157 7.331681 7.328538 6.236664 4.935973 37 H 2.861563 4.192141 5.248080 5.290869 4.308123 38 H 1.085160 2.130735 3.389052 3.876575 3.407963 39 H 2.147535 1.084399 2.158571 3.411858 3.875875 40 H 3.876104 3.411692 2.158804 1.084639 2.147564 41 H 3.396684 3.875845 3.399027 2.146288 1.084434 42 H 8.152149 9.305704 9.444648 8.451772 7.167973 43 H 7.561883 8.819623 9.216062 8.439139 7.117464 31 32 33 34 35 31 C 0.000000 32 H 15.228762 0.000000 33 H 12.816327 4.163645 0.000000 34 H 12.215200 4.928775 3.587752 0.000000 35 H 13.912902 5.381019 6.997530 4.274957 0.000000 36 H 8.643170 6.715064 5.452031 4.528144 5.948599 37 H 6.573446 10.624829 7.185032 7.187810 10.484106 38 H 4.577731 12.388905 9.183500 9.049569 11.908167 39 H 2.670914 14.526165 11.532985 11.255071 13.710176 40 H 2.673275 13.230413 11.367171 10.507540 11.660094 41 H 4.594330 10.815230 8.946618 8.072320 9.452501 42 H 10.764647 4.604252 3.835671 4.497917 6.088078 43 H 10.588073 5.162835 2.769611 4.404109 7.145579 36 37 38 39 40 36 H 0.000000 37 H 5.542785 0.000000 38 H 6.603334 2.179489 0.000000 39 H 8.331762 4.632024 2.455068 0.000000 40 H 6.565643 6.318548 4.961159 4.305790 0.000000 41 H 4.129492 4.797660 4.300794 4.960239 2.480673 42 H 2.720791 6.919308 8.301831 10.224605 8.814809 43 H 3.395510 5.863219 7.490066 9.623160 8.999791 41 42 43 41 H 0.000000 42 H 6.461339 0.000000 43 H 6.643510 1.782070 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): 0.3451357 0.0570198 0.0542901 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 2809.4972747495 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ 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-31113.chk" B after Tr= 0.000000 -0.000001 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37065675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1767. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3321 240. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1767. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2144 434. Error on total polarization charges = 0.00899 SCF Done: E(RM06L) = -1754.61474981 A.U. after 4 cycles NFock= 4 Conv=0.27D-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 -0.000000832 0.000000227 0.000000538 2 9 0.000001955 -0.000000910 -0.000000684 3 9 0.000001378 -0.000000717 -0.000000429 4 8 0.000000230 -0.000000580 0.000000538 5 1 0.000000166 -0.000000324 0.000000266 6 7 0.000001508 -0.000002008 0.000001320 7 7 0.000001424 -0.000001773 0.000000720 8 7 0.000001244 -0.000001480 0.000001046 9 7 -0.000000601 0.000000591 -0.000000185 10 7 -0.000002786 0.000002839 -0.000001101 11 6 0.000001971 -0.000002136 0.000000972 12 6 0.000000791 -0.000001629 0.000001216 13 6 0.000000690 -0.000001044 0.000000773 14 6 0.000000533 -0.000000587 0.000000268 15 6 0.000001117 -0.000000640 -0.000000218 16 6 0.000001290 -0.000000737 -0.000000239 17 6 0.000001845 -0.000000832 -0.000000623 18 6 0.000002216 -0.000000846 -0.000000957 19 6 0.000002048 -0.000000876 -0.000000895 20 6 0.000001561 -0.000000704 -0.000000508 21 6 0.000000226 -0.000000147 0.000000013 22 6 -0.000000389 0.000000191 0.000000043 23 6 -0.000001458 0.000000692 0.000000419 24 6 -0.000001166 0.000000875 0.000000018 25 6 -0.000001540 0.000001293 -0.000000215 26 6 -0.000002150 0.000001582 -0.000000020 27 6 -0.000002471 0.000002010 -0.000000265 28 6 -0.000002187 0.000002098 -0.000000675 29 6 -0.000001581 0.000001774 -0.000000854 30 6 -0.000001267 0.000001409 -0.000000643 31 6 -0.000002509 0.000002489 -0.000000954 32 1 0.000002312 -0.000002366 0.000000932 33 1 0.000000538 -0.000001498 0.000001478 34 1 0.000000998 -0.000000727 0.000000003 35 1 0.000002615 -0.000000921 -0.000001289 36 1 0.000000459 -0.000000130 -0.000000277 37 1 -0.000001861 0.000000878 0.000000608 38 1 -0.000002367 0.000001484 0.000000276 39 1 -0.000002934 0.000002205 -0.000000118 40 1 -0.000001362 0.000001885 -0.000001203 41 1 -0.000000791 0.000001173 -0.000000804 42 1 0.000000877 -0.000001062 0.000000589 43 1 0.000000259 -0.000001022 0.000001120 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002934 RMS 0.000001290 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000095 RMS 0.000000020 Search for a local minimum. Step number 27 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 27 DE= -1.77D-11 DEPred=-1.81D-12 R= 9.78D+00 Trust test= 9.78D+00 RLast= 1.28D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 0 -1 0 0 -1 0 0 0 0 0 0 0 0 1 1 ITU= 1 0 1 0 -1 1 0 Eigenvalues --- 0.00212 0.00442 0.00633 0.00946 0.01136 Eigenvalues --- 0.01264 0.01515 0.01575 0.01640 0.01800 Eigenvalues --- 0.01808 0.01832 0.02003 0.02040 0.02047 Eigenvalues --- 0.02088 0.02117 0.02123 0.02127 0.02170 Eigenvalues --- 0.02173 0.02193 0.02206 0.02212 0.02240 Eigenvalues --- 0.02269 0.02293 0.02348 0.02449 0.02463 Eigenvalues --- 0.02487 0.03374 0.03798 0.04607 0.05206 Eigenvalues --- 0.05537 0.06541 0.06894 0.07057 0.07439 Eigenvalues --- 0.08488 0.08564 0.09217 0.12715 0.13718 Eigenvalues --- 0.15148 0.15622 0.15856 0.15966 0.15995 Eigenvalues --- 0.16003 0.16012 0.16013 0.16039 0.16210 Eigenvalues --- 0.16313 0.17699 0.20329 0.21162 0.22076 Eigenvalues --- 0.22929 0.23214 0.23345 0.23624 0.23833 Eigenvalues --- 0.24018 0.24246 0.24700 0.24848 0.24990 Eigenvalues --- 0.25001 0.25307 0.25470 0.25967 0.26089 Eigenvalues --- 0.26709 0.31111 0.32219 0.33496 0.34148 Eigenvalues --- 0.34300 0.34610 0.34851 0.35035 0.35109 Eigenvalues --- 0.35148 0.35190 0.35283 0.35488 0.35656 Eigenvalues --- 0.35823 0.36204 0.36683 0.37943 0.39736 Eigenvalues --- 0.40388 0.41371 0.41695 0.41955 0.42311 Eigenvalues --- 0.43314 0.43858 0.44614 0.44847 0.45371 Eigenvalues --- 0.45802 0.46453 0.46715 0.46771 0.48869 Eigenvalues --- 0.49188 0.50997 0.51125 0.51471 0.52495 Eigenvalues --- 0.53234 0.54590 0.54721 0.55383 0.56345 Eigenvalues --- 0.59017 0.65619 1.22453 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 27 26 25 24 23 22 21 20 19 18 RFO step: Lambda=-6.39606762D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.11988972D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000144 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 3.37747 0.00000 0.00000 0.00000 0.00000 3.37747 R2 3.19542 0.00000 0.00000 0.00000 0.00000 3.19542 R3 2.55074 0.00000 0.00000 -0.00000 -0.00000 2.55074 R4 2.59195 -0.00000 0.00000 -0.00000 -0.00000 2.59195 R5 1.82729 0.00000 0.00000 0.00000 0.00000 1.82729 R6 2.67764 0.00000 0.00000 0.00000 0.00000 2.67764 R7 2.57155 -0.00000 0.00000 -0.00000 -0.00000 2.57155 R8 2.49834 0.00000 0.00000 -0.00000 -0.00000 2.49834 R9 2.57343 0.00000 0.00000 0.00000 0.00000 2.57343 R10 2.50374 0.00000 0.00000 0.00000 0.00000 2.50374 R11 2.55219 0.00000 0.00000 0.00000 0.00000 2.55219 R12 2.72648 -0.00000 0.00000 0.00000 0.00000 2.72648 R13 2.53934 0.00000 0.00000 0.00000 0.00000 2.53934 R14 2.53887 0.00000 0.00000 0.00000 0.00000 2.53887 R15 2.20870 0.00000 0.00000 -0.00000 -0.00000 2.20870 R16 2.04345 -0.00000 0.00000 -0.00000 -0.00000 2.04345 R17 2.04133 0.00000 0.00000 0.00000 0.00000 2.04133 R18 2.93011 -0.00000 0.00000 -0.00000 -0.00000 2.93011 R19 2.05679 0.00000 0.00000 0.00000 0.00000 2.05679 R20 2.06535 0.00000 0.00000 0.00000 0.00000 2.06535 R21 2.95024 -0.00000 0.00000 -0.00000 -0.00000 2.95024 R22 2.79047 0.00000 0.00000 -0.00000 -0.00000 2.79047 R23 2.63827 -0.00000 0.00000 -0.00000 -0.00000 2.63827 R24 2.63516 -0.00000 0.00000 -0.00000 -0.00000 2.63516 R25 2.62361 -0.00000 0.00000 -0.00000 -0.00000 2.62361 R26 2.04693 -0.00000 0.00000 0.00000 0.00000 2.04693 R27 2.63915 -0.00000 0.00000 -0.00000 -0.00000 2.63915 R28 2.60515 -0.00000 0.00000 -0.00000 -0.00000 2.60515 R29 2.05770 -0.00000 0.00000 0.00000 0.00000 2.05770 R30 2.58624 -0.00000 0.00000 -0.00000 -0.00000 2.58624 R31 2.60891 0.00000 0.00000 0.00000 0.00000 2.60891 R32 2.05028 -0.00000 0.00000 -0.00000 -0.00000 2.05028 R33 2.64910 0.00000 0.00000 0.00000 0.00000 2.64910 R34 2.04388 0.00000 0.00000 0.00000 0.00000 2.04388 R35 2.76926 0.00000 0.00000 0.00000 0.00000 2.76926 R36 2.65088 0.00000 0.00000 0.00000 0.00000 2.65088 R37 2.65194 0.00000 0.00000 0.00000 0.00000 2.65194 R38 2.61652 -0.00000 0.00000 -0.00000 -0.00000 2.61652 R39 2.05066 0.00000 0.00000 0.00000 0.00000 2.05066 R40 2.65207 -0.00000 0.00000 -0.00000 -0.00000 2.65207 R41 2.04922 -0.00000 0.00000 0.00000 0.00000 2.04922 R42 2.65314 -0.00000 0.00000 -0.00000 -0.00000 2.65314 R43 2.69236 -0.00000 0.00000 -0.00000 -0.00000 2.69236 R44 2.61525 -0.00000 0.00000 -0.00000 -0.00000 2.61525 R45 2.04967 -0.00000 0.00000 0.00000 0.00000 2.04967 R46 2.04928 0.00000 0.00000 0.00000 0.00000 2.04928 A1 1.54876 0.00000 0.00000 0.00000 0.00000 1.54876 A2 1.89440 -0.00000 0.00000 -0.00000 -0.00000 1.89440 A3 1.78259 -0.00000 0.00000 -0.00000 -0.00000 1.78259 A4 1.77483 0.00000 0.00000 0.00000 0.00000 1.77483 A5 1.91569 -0.00000 0.00000 -0.00000 -0.00000 1.91569 A6 2.10484 0.00000 0.00000 0.00000 0.00000 2.10484 A7 2.25471 0.00000 0.00000 -0.00000 -0.00000 2.25471 A8 1.95331 0.00000 0.00000 0.00000 0.00000 1.95331 A9 2.02189 -0.00000 0.00000 -0.00000 -0.00000 2.02189 A10 2.14687 0.00000 0.00000 0.00000 0.00000 2.14687 A11 2.11438 0.00000 0.00000 0.00000 0.00000 2.11438 A12 1.92963 0.00000 0.00000 0.00000 0.00000 1.92963 A13 2.21842 -0.00000 0.00000 -0.00000 -0.00000 2.21842 A14 2.13513 -0.00000 0.00000 -0.00000 -0.00000 2.13513 A15 1.94469 -0.00000 0.00000 -0.00000 -0.00000 1.94469 A16 1.88143 0.00000 0.00000 0.00000 0.00000 1.88143 A17 1.91182 0.00000 0.00000 0.00000 0.00000 1.91182 A18 1.92755 0.00000 0.00000 0.00000 0.00000 1.92755 A19 1.88611 0.00000 0.00000 0.00000 0.00000 1.88611 A20 1.91224 -0.00000 0.00000 0.00000 0.00000 1.91224 A21 1.81939 -0.00000 0.00000 -0.00000 -0.00000 1.81939 A22 1.94194 0.00000 0.00000 0.00000 0.00000 1.94194 A23 1.95842 0.00000 0.00000 0.00000 0.00000 1.95842 A24 1.89880 -0.00000 0.00000 -0.00000 -0.00000 1.89880 A25 1.93358 0.00000 0.00000 0.00000 0.00000 1.93358 A26 1.90962 0.00000 0.00000 0.00000 0.00000 1.90962 A27 2.09010 0.00000 0.00000 0.00000 0.00000 2.09010 A28 2.11988 -0.00000 0.00000 -0.00000 -0.00000 2.11988 A29 2.06678 0.00000 0.00000 0.00000 0.00000 2.06678 A30 2.07883 -0.00000 0.00000 0.00000 0.00000 2.07883 A31 2.12452 0.00000 0.00000 0.00000 0.00000 2.12452 A32 2.07836 0.00000 0.00000 -0.00000 -0.00000 2.07836 A33 2.06732 0.00000 0.00000 0.00000 0.00000 2.06732 A34 2.08708 -0.00000 0.00000 -0.00000 -0.00000 2.08708 A35 2.12808 -0.00000 0.00000 -0.00000 -0.00000 2.12808 A36 2.05879 -0.00000 0.00000 -0.00000 -0.00000 2.05879 A37 2.07248 0.00000 0.00000 0.00000 0.00000 2.07248 A38 2.15116 0.00000 0.00000 0.00000 0.00000 2.15116 A39 2.10856 0.00000 0.00000 0.00000 0.00000 2.10856 A40 2.05762 -0.00000 0.00000 0.00000 0.00000 2.05762 A41 2.10054 0.00000 0.00000 0.00000 0.00000 2.10054 A42 2.12330 -0.00000 0.00000 -0.00000 -0.00000 2.12330 A43 2.23337 0.00000 0.00000 0.00000 0.00000 2.23337 A44 2.04300 0.00000 0.00000 0.00000 0.00000 2.04300 A45 2.00659 -0.00000 0.00000 -0.00000 -0.00000 2.00659 A46 1.96694 -0.00000 0.00000 -0.00000 -0.00000 1.96694 A47 2.18576 0.00000 0.00000 0.00000 0.00000 2.18576 A48 2.12905 -0.00000 0.00000 -0.00000 -0.00000 2.12905 A49 1.95202 -0.00000 0.00000 -0.00000 -0.00000 1.95202 A50 2.09857 0.00000 0.00000 0.00000 0.00000 2.09857 A51 2.23254 0.00000 0.00000 0.00000 0.00000 2.23254 A52 2.00356 -0.00000 0.00000 -0.00000 -0.00000 2.00356 A53 2.09787 0.00000 0.00000 0.00000 0.00000 2.09787 A54 2.18173 -0.00000 0.00000 -0.00000 -0.00000 2.18173 A55 2.12023 0.00000 0.00000 -0.00000 -0.00000 2.12023 A56 2.08582 0.00000 0.00000 0.00000 0.00000 2.08582 A57 2.07714 -0.00000 0.00000 -0.00000 -0.00000 2.07714 A58 2.10743 -0.00000 0.00000 -0.00000 -0.00000 2.10743 A59 2.10319 -0.00000 0.00000 -0.00000 -0.00000 2.10319 A60 2.07256 0.00000 0.00000 0.00000 0.00000 2.07256 A61 2.09070 0.00000 0.00000 0.00000 0.00000 2.09070 A62 2.10110 -0.00000 0.00000 -0.00000 -0.00000 2.10110 A63 2.09139 0.00000 0.00000 0.00000 0.00000 2.09139 A64 2.09289 0.00000 0.00000 0.00000 0.00000 2.09289 A65 2.09407 -0.00000 0.00000 -0.00000 -0.00000 2.09407 A66 2.09623 -0.00000 0.00000 -0.00000 -0.00000 2.09623 A67 2.09075 0.00000 0.00000 0.00000 0.00000 2.09075 A68 2.09061 -0.00000 0.00000 -0.00000 -0.00000 2.09061 A69 2.10182 -0.00000 0.00000 -0.00000 -0.00000 2.10182 A70 2.10746 -0.00000 0.00000 -0.00000 -0.00000 2.10746 A71 2.07573 -0.00000 0.00000 -0.00000 -0.00000 2.07573 A72 2.09999 0.00000 0.00000 0.00000 0.00000 2.09999 A73 3.14126 -0.00000 0.00000 -0.00000 -0.00000 3.14126 A74 3.14174 0.00000 0.00000 0.00000 0.00000 3.14174 D1 -0.01447 0.00000 0.00000 0.00000 0.00000 -0.01447 D2 3.07016 0.00000 0.00000 0.00000 0.00000 3.07017 D3 0.00523 -0.00000 0.00000 -0.00000 -0.00000 0.00522 D4 3.13720 -0.00000 0.00000 -0.00000 -0.00000 3.13720 D5 -2.98115 0.00000 0.00000 0.00000 0.00000 -2.98115 D6 -0.93748 -0.00000 0.00000 -0.00000 -0.00000 -0.93748 D7 1.20868 0.00000 0.00000 0.00000 0.00000 1.20868 D8 0.00344 -0.00000 0.00000 -0.00000 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-3.06685 -0.00000 0.00000 -0.00000 -0.00000 -3.06685 D28 -0.01621 -0.00000 0.00000 -0.00000 -0.00000 -0.01621 D29 3.13160 0.00000 0.00000 0.00000 0.00000 3.13160 D30 1.18788 -0.00000 0.00000 -0.00000 -0.00000 1.18788 D31 -0.88544 -0.00000 0.00000 -0.00000 -0.00000 -0.88544 D32 -2.98528 -0.00000 0.00000 -0.00000 -0.00000 -2.98528 D33 -3.00479 -0.00000 0.00000 -0.00000 -0.00000 -3.00479 D34 1.20508 -0.00000 0.00000 -0.00000 -0.00000 1.20508 D35 -0.89476 -0.00000 0.00000 -0.00000 -0.00000 -0.89476 D36 -0.91333 -0.00000 0.00000 -0.00000 -0.00000 -0.91333 D37 -2.98665 0.00000 0.00000 -0.00000 -0.00000 -2.98665 D38 1.19669 -0.00000 0.00000 -0.00000 -0.00000 1.19669 D39 -0.08573 0.00000 0.00000 0.00000 0.00000 -0.08573 D40 -3.10386 0.00000 0.00000 0.00000 0.00000 -3.10386 D41 1.90896 -0.00000 0.00000 -0.00000 -0.00000 1.90896 D42 -1.10917 0.00000 0.00000 0.00000 0.00000 -1.10917 D43 -2.25964 -0.00000 0.00000 -0.00000 -0.00000 -2.25964 D44 1.00542 -0.00000 0.00000 0.00000 0.00000 1.00542 D45 0.20902 -0.00000 0.00000 -0.00000 -0.00000 0.20902 D46 -2.95686 -0.00000 0.00000 -0.00000 -0.00000 -2.95686 D47 -1.81651 -0.00000 0.00000 -0.00000 -0.00000 -1.81651 D48 1.30079 -0.00000 0.00000 -0.00000 -0.00000 1.30079 D49 2.37329 0.00000 0.00000 0.00000 0.00000 2.37329 D50 -0.79259 0.00000 0.00000 0.00000 0.00000 -0.79259 D51 -3.03945 0.00000 0.00000 0.00000 0.00000 -3.03945 D52 0.04332 0.00000 0.00000 0.00000 0.00000 0.04332 D53 -0.01758 -0.00000 0.00000 -0.00000 -0.00000 -0.01758 D54 3.06519 -0.00000 0.00000 -0.00000 -0.00000 3.06519 D55 -0.00993 -0.00000 0.00000 -0.00000 -0.00000 -0.00993 D56 3.06885 0.00000 0.00000 0.00000 0.00000 3.06885 D57 -3.02966 0.00000 0.00000 0.00000 0.00000 -3.02966 D58 0.04911 0.00000 0.00000 0.00000 0.00000 0.04912 D59 -3.13886 0.00000 0.00000 0.00000 0.00000 -3.13886 D60 -0.03775 0.00000 0.00000 0.00000 0.00000 -0.03775 D61 0.05998 0.00000 0.00000 0.00000 0.00000 0.05998 D62 -3.12210 0.00000 0.00000 -0.00000 -0.00000 -3.12210 D63 -3.12092 -0.00000 0.00000 -0.00000 -0.00000 -3.12092 D64 0.06119 -0.00000 0.00000 -0.00000 -0.00000 0.06119 D65 0.06160 0.00000 0.00000 0.00000 0.00000 0.06160 D66 -3.03948 0.00000 0.00000 0.00000 0.00000 -3.03948 D67 -0.02985 -0.00000 0.00000 -0.00000 -0.00000 -0.02985 D68 3.06926 -0.00000 0.00000 -0.00000 -0.00000 3.06926 D69 3.05215 0.00000 0.00000 0.00000 0.00000 3.05215 D70 -0.02510 -0.00000 0.00000 -0.00000 -0.00000 -0.02510 D71 0.03494 0.00000 0.00000 0.00000 0.00000 0.03494 D72 3.11458 -0.00000 0.00000 -0.00000 -0.00000 3.11457 D73 -3.08279 0.00000 0.00000 0.00000 0.00000 -3.08279 D74 -0.00316 -0.00000 0.00000 -0.00000 -0.00000 -0.00316 D75 0.00495 0.00000 0.00000 0.00000 0.00000 0.00495 D76 3.13998 0.00000 0.00000 0.00000 0.00000 3.13998 D77 -3.12612 0.00000 0.00000 0.00000 0.00000 -3.12612 D78 0.00892 -0.00000 0.00000 -0.00000 -0.00000 0.00892 D79 -3.08886 -0.00000 0.00000 -0.00000 -0.00000 -3.08886 D80 0.04998 -0.00000 0.00000 -0.00000 -0.00000 0.04998 D81 0.05963 0.00000 0.00000 -0.00000 -0.00000 0.05963 D82 -3.08472 0.00000 0.00000 -0.00000 -0.00000 -3.08472 D83 3.14051 0.00000 0.00000 0.00000 0.00000 3.14051 D84 0.00435 -0.00000 0.00000 -0.00000 -0.00000 0.00435 D85 0.00166 -0.00000 0.00000 -0.00000 -0.00000 0.00166 D86 -3.13450 -0.00000 0.00000 -0.00000 -0.00000 -3.13450 D87 -3.14061 0.00000 0.00000 0.00000 0.00000 -3.14061 D88 0.00126 -0.00000 0.00000 -0.00000 -0.00000 0.00126 D89 -0.00170 0.00000 0.00000 0.00000 0.00000 -0.00170 D90 3.14016 -0.00000 0.00000 -0.00000 -0.00000 3.14016 D91 -0.00067 0.00000 0.00000 -0.00000 -0.00000 -0.00067 D92 -3.14026 0.00000 0.00000 0.00000 0.00000 -3.14026 D93 3.13559 0.00000 0.00000 0.00000 0.00000 3.13559 D94 -0.00400 0.00000 0.00000 0.00000 0.00000 -0.00400 D95 -0.00031 0.00000 0.00000 0.00000 0.00000 -0.00031 D96 -3.14055 0.00000 0.00000 0.00000 0.00000 -3.14055 D97 3.13929 0.00000 0.00000 0.00000 0.00000 3.13929 D98 -0.00095 0.00000 0.00000 0.00000 0.00000 -0.00095 D99 0.00027 -0.00000 0.00000 -0.00000 -0.00000 0.00027 D100 -3.14128 0.00000 0.00000 0.00000 0.00000 -3.14128 D101 3.14051 -0.00000 0.00000 -0.00000 -0.00000 3.14051 D102 -0.00105 0.00000 0.00000 0.00000 0.00000 -0.00105 D103 0.00075 -0.00000 0.00000 -0.00000 -0.00000 0.00075 D104 -3.14112 0.00000 0.00000 0.00000 0.00000 -3.14112 D105 -3.14088 -0.00000 0.00000 -0.00000 -0.00000 -3.14088 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 0.000009 0.000006 NO RMS Displacement 0.000001 0.000004 YES Predicted change in Energy=-7.408221D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.180330 5.356044 7.776278 2 9 0 0.038920 7.366190 1.074192 3 9 0 2.832572 10.168413 4.824942 4 8 0 2.571654 5.935423 5.053350 5 1 0 1.621677 5.755020 5.050573 6 7 0 4.941638 6.171165 1.646380 7 7 0 4.795600 8.216445 2.633659 8 7 0 4.642099 7.222543 3.551861 9 7 0 1.775803 7.736498 8.787856 10 7 0 0.075886 9.100503 16.077805 11 6 0 4.975296 7.525443 1.517575 12 6 0 4.720114 6.020543 2.941024 13 6 0 4.282893 7.530884 4.914777 14 6 0 2.764122 7.335311 5.158257 15 6 0 1.974455 8.100074 4.049697 16 6 0 1.292431 7.382893 3.065002 17 6 0 0.697620 8.072565 2.017111 18 6 0 0.723098 9.466874 1.941704 19 6 0 1.426421 10.153697 2.908194 20 6 0 2.049095 9.487264 3.928566 21 6 0 2.374953 7.854365 6.484772 22 6 0 2.090505 7.134917 7.628221 23 6 0 1.808638 5.511395 9.418536 24 6 0 1.628259 6.851601 9.787965 25 6 0 1.295857 7.313944 11.138235 26 6 0 1.197024 6.420215 12.214935 27 6 0 0.883234 6.873851 13.484927 28 6 0 0.661666 8.242658 13.701387 29 6 0 0.759298 9.145634 12.630746 30 6 0 1.073605 8.680786 11.365682 31 6 0 0.339789 8.714096 15.006766 32 1 0 5.146537 8.023239 0.573017 33 1 0 4.613209 5.090525 3.480024 34 1 0 1.260761 6.300169 3.067927 35 1 0 0.159083 9.958905 1.150841 36 1 0 2.321293 8.932211 6.596626 37 1 0 1.727355 4.632831 10.044094 38 1 0 1.370513 5.359170 12.067770 39 1 0 0.809574 6.177924 14.313287 40 1 0 0.587920 10.203112 12.800488 41 1 0 1.151663 9.370702 10.532664 42 1 0 4.569199 8.562853 5.108944 43 1 0 4.823341 6.867103 5.594347 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.317396 0.000000 3 F 5.682843 5.452071 0.000000 4 O 2.811255 4.929050 4.247171 0.000000 5 H 2.810827 4.573029 4.582054 0.966958 0.000000 6 N 6.772363 5.078596 5.525342 4.156903 4.773242 7 N 6.439570 5.077488 3.530634 4.000488 4.687630 8 N 5.233529 5.229602 3.684192 2.863196 3.677323 9 N 2.617917 7.915460 4.768193 4.221822 4.232883 10 N 9.346924 15.103563 11.634719 11.738194 11.626761 11 C 7.189541 4.958807 4.745021 4.561509 5.182975 12 C 5.501977 5.216264 4.931206 3.014142 3.757793 13 C 4.163999 5.726127 3.011322 2.343723 3.202218 14 C 3.333518 4.909916 2.853464 1.416946 1.952971 15 C 4.632440 3.624709 2.369683 2.459610 2.574002 16 C 5.205056 2.352636 3.637107 2.772203 2.588603 17 C 6.538037 1.349796 4.102989 4.159102 3.927695 18 C 7.284553 2.373510 3.640756 5.056743 4.924466 19 C 6.876344 3.613713 2.377267 4.868993 4.896557 20 C 5.647043 4.084998 1.371602 3.762152 3.920616 21 C 2.819127 5.913522 2.884314 2.402083 2.651717 22 C 1.787282 6.871520 4.196563 2.881015 2.961112 23 C 1.690946 8.729275 6.620979 4.451611 4.378745 24 C 2.566779 8.872465 6.089599 4.913853 4.862655 25 C 3.989789 10.142366 7.096983 6.368187 6.292538 26 C 4.669156 11.240651 8.446064 7.308415 7.207697 27 C 6.047716 12.449162 9.468337 8.650023 8.540224 28 C 6.763563 12.672887 9.338771 9.152045 9.052433 29 C 6.320299 11.714918 8.140953 8.426566 8.348592 30 C 5.016230 10.426577 6.934572 7.044622 6.981482 31 C 8.181935 14.000858 10.582937 10.572263 10.465427 32 H 8.234032 5.174036 5.294815 5.573364 6.133348 33 H 4.944411 5.647194 5.546568 2.712407 3.443463 34 H 4.889330 2.569879 4.530011 2.406945 2.087662 35 H 8.316741 2.596630 4.548676 6.102334 5.917748 36 H 3.768345 6.177292 2.220015 3.380107 3.601984 37 H 2.423058 9.527917 7.687895 5.226577 5.119153 38 H 4.367232 11.254334 8.816178 7.139810 7.032840 39 H 6.729557 13.314636 10.490245 9.429219 9.307859 40 H 7.160482 12.077067 8.285469 9.064574 8.995296 41 H 4.977277 9.732367 6.003323 6.621208 6.583874 42 H 4.806765 6.183418 2.382090 3.301010 4.071267 43 H 3.745615 6.600878 3.931131 2.496158 3.432648 6 7 8 9 10 6 N 0.000000 7 N 2.275790 0.000000 8 N 2.196810 1.361800 0.000000 9 N 7.967023 6.871947 5.991281 0.000000 10 N 15.508790 14.275935 13.463889 7.608783 0.000000 11 C 1.360807 1.324922 2.083527 7.945960 15.442970 12 C 1.322067 2.218594 1.350560 6.767489 14.269899 13 C 3.600721 2.436465 1.442790 4.618281 12.032282 14 C 4.293028 3.358109 2.473868 3.783082 11.383279 15 C 4.277943 3.158728 2.852056 4.756238 12.218053 16 C 4.098473 3.626715 3.388660 5.754106 13.181927 17 C 4.665239 4.146598 4.317048 6.864285 14.111921 18 C 5.361436 4.315976 4.794600 7.139481 14.155652 19 C 5.459807 3.896111 4.398472 6.366737 13.280505 20 C 4.956984 3.291664 3.463313 5.172289 12.314510 21 C 5.729840 4.563081 3.760468 2.382660 9.943080 22 C 6.696282 5.782118 4.809888 1.343760 8.906048 23 C 8.405795 7.891374 6.736052 2.312989 7.760798 24 C 8.816285 7.942225 6.936125 1.343514 6.857806 25 C 10.231958 9.240699 8.292091 2.435812 5.392538 26 C 11.215101 10.391200 9.357410 3.716511 4.833493 27 C 12.534576 11.612889 10.626216 4.858325 3.511809 28 C 12.958874 11.814596 10.949765 5.063623 2.593530 29 C 12.124179 10.821131 10.059849 4.217434 3.514442 30 C 10.757542 9.503530 8.713003 2.833716 4.834843 31 C 14.357696 13.160384 12.326778 6.456987 1.168793 32 H 2.150412 2.099222 3.125553 8.884123 16.348408 33 H 2.153578 3.243605 2.133423 6.574581 13.977528 34 H 3.947948 4.044229 3.538136 5.919957 13.360491 35 H 6.120896 5.170320 5.774946 8.116457 14.951857 36 H 6.244559 4.726481 4.192816 2.555147 9.744892 37 H 9.122482 8.784700 7.573073 3.348616 7.687204 38 H 11.046159 10.435406 9.311076 4.071091 5.635069 39 H 13.323833 12.508305 11.471172 5.821782 3.491889 40 H 12.634301 11.181047 10.528877 4.857619 3.495531 41 H 10.176786 8.775241 8.095019 2.470734 5.654988 42 H 4.224717 2.509640 2.055786 4.692581 11.865700 43 H 4.010582 3.253793 2.081090 4.499093 11.723024 11 12 13 14 15 11 C 0.000000 12 C 2.087115 0.000000 13 C 3.467049 2.523488 0.000000 14 C 4.263802 3.235837 1.550547 0.000000 15 C 3.968235 3.618322 2.530064 1.561200 0.000000 16 C 3.997292 3.690580 3.519436 2.559269 1.396112 17 C 4.341358 4.609216 4.641559 3.831550 2.400514 18 C 4.693636 5.371404 5.025869 4.365267 2.806719 19 C 4.629908 5.285117 4.366343 3.846496 2.412620 20 C 4.268989 4.486395 3.128880 2.579595 1.394467 21 C 5.616317 4.628265 2.491939 1.476655 2.479992 22 C 6.768642 5.488760 3.510859 2.568002 3.708211 23 C 8.746959 7.119978 5.521242 4.731764 5.962649 24 C 8.947406 7.558494 5.590749 4.791487 5.882709 25 C 10.302432 8.977343 6.906583 6.157629 7.164208 26 C 11.398700 9.928611 8.003029 7.286281 8.372421 27 C 12.664401 11.252719 9.243206 8.548925 9.576950 28 C 12.944769 11.712993 9.530185 8.844697 9.741605 29 C 11.995925 10.924512 8.634774 7.945733 8.729502 30 C 10.655666 9.557656 7.296299 6.572691 7.394079 31 C 14.312900 13.115816 10.899372 10.235799 11.095338 32 H 1.081349 3.130509 4.454119 5.212828 4.706943 33 H 3.148196 1.080223 2.850083 3.357774 4.042887 34 H 4.207452 3.472955 3.749505 2.775084 2.170919 35 H 5.408525 6.286371 6.088375 5.452418 3.892838 36 H 5.900804 5.253150 2.939424 2.194332 2.701777 37 H 9.571721 7.831727 6.421789 5.678880 6.929331 38 H 11.357544 9.744472 8.022693 7.320426 8.495105 39 H 13.524027 12.026864 10.110710 9.432623 10.506803 40 H 12.398511 11.479457 9.109229 8.447711 9.106129 41 H 9.964786 9.032741 6.689558 5.968843 6.657353 42 H 3.760195 3.344547 1.088409 2.183482 2.840575 43 H 4.132381 2.787014 1.092934 2.156334 3.467321 16 17 18 19 20 16 C 0.000000 17 C 1.388353 0.000000 18 C 2.434937 1.396579 0.000000 19 C 2.778471 2.378296 1.378584 0.000000 20 C 2.397219 2.735236 2.388787 1.368581 0.000000 21 C 3.617867 4.777138 5.095908 4.356437 3.050694 22 C 4.639114 5.856950 6.296372 5.642047 4.384370 23 C 6.643520 7.910439 8.528026 8.005099 6.782708 24 C 6.752280 7.921049 8.320023 7.633860 6.438663 25 C 8.073528 9.172148 9.462523 8.707171 7.567696 26 C 9.200930 10.342885 10.725950 10.030301 8.876752 27 C 10.440374 11.531790 11.831966 11.086917 9.975631 28 C 10.689702 11.685569 11.823393 10.987717 9.948971 29 C 9.741403 10.667921 10.693929 9.797411 8.803876 30 C 8.404386 9.375878 9.463200 8.592034 7.544050 31 C 12.053438 13.010410 13.092344 12.232280 11.235927 32 H 4.634023 4.677681 4.850175 4.881718 4.795542 33 H 4.056446 5.134638 6.054074 6.009852 5.109519 34 H 1.083190 2.136054 3.403745 3.860393 3.394074 35 H 3.403576 2.144464 1.088885 2.175403 3.392690 36 H 3.991405 4.934295 4.950595 3.987149 2.738745 37 H 7.513968 8.793439 9.488162 9.027269 7.814648 38 H 9.227750 10.432212 10.946670 10.338687 9.151409 39 H 11.322942 12.441791 12.801592 12.093942 10.969530 40 H 10.160199 10.992383 10.884554 9.927890 9.019893 41 H 7.728983 8.625889 8.602181 7.669492 6.665815 42 H 4.038219 4.978849 5.063710 4.153449 2.932363 43 H 4.373894 5.592078 6.075575 5.436560 4.163714 21 22 23 24 25 21 C 0.000000 22 C 1.380577 0.000000 23 C 3.796998 2.433208 0.000000 24 C 3.531880 2.226754 1.401844 0.000000 25 C 4.807413 3.603293 2.543520 1.465429 0.000000 26 C 6.023211 4.727267 3.003311 2.502447 1.402783 27 C 7.224182 5.985538 4.387277 3.771351 2.422995 28 C 7.427358 6.336562 5.207510 4.264295 2.799009 29 C 6.484652 5.553409 4.962570 3.754875 2.422926 30 C 5.118570 4.170421 3.791661 2.478457 1.403348 31 C 8.803716 7.746080 6.606295 5.689019 4.223746 32 H 6.531389 7.739790 9.782338 9.933090 11.267416 33 H 4.655868 5.267931 6.580932 7.197321 8.636933 34 H 3.915581 4.709730 6.422816 6.752632 8.133808 35 H 6.147356 7.325418 9.531849 9.295898 10.394042 36 H 1.084962 2.085118 4.464076 3.872193 4.929150 37 H 4.844217 3.496963 1.081575 2.235702 2.927747 38 H 6.197158 4.835417 2.689529 2.737023 2.165814 39 H 8.157605 6.873626 5.039939 4.647863 3.407047 40 H 6.971252 6.198704 5.911003 4.624956 3.407572 41 H 4.492343 3.783642 4.070276 2.669755 2.148898 42 H 2.685065 3.811782 5.958580 5.785391 6.973299 43 H 2.786063 3.417127 5.054779 5.272117 6.586160 26 27 28 29 30 26 C 0.000000 27 C 1.384605 0.000000 28 C 2.411938 1.403417 0.000000 29 C 2.791489 2.430223 1.403983 0.000000 30 C 2.417983 2.791497 2.411880 1.383929 0.000000 31 C 3.713633 2.449047 1.424737 2.451058 3.714444 32 H 12.397685 13.646035 13.875024 12.880080 11.554340 33 H 9.472964 10.825481 11.402933 10.725308 9.359613 34 H 9.148017 10.439613 10.826017 9.989776 8.634529 35 H 11.662496 12.734663 12.677314 11.524317 10.335033 36 H 6.256157 7.331681 7.328538 6.236664 4.935973 37 H 2.861563 4.192141 5.248080 5.290869 4.308123 38 H 1.085160 2.130735 3.389052 3.876575 3.407963 39 H 2.147535 1.084399 2.158571 3.411858 3.875875 40 H 3.876104 3.411692 2.158804 1.084639 2.147564 41 H 3.396684 3.875845 3.399027 2.146288 1.084434 42 H 8.152151 9.305706 9.444649 8.451774 7.167974 43 H 7.561882 8.819622 9.216061 8.439138 7.117462 31 32 33 34 35 31 C 0.000000 32 H 15.228764 0.000000 33 H 12.816324 4.163645 0.000000 34 H 12.215200 4.928773 3.587752 0.000000 35 H 13.912903 5.381021 6.997532 4.274957 0.000000 36 H 8.643170 6.715066 5.452031 4.528144 5.948599 37 H 6.573446 10.624828 7.185029 7.187811 10.484106 38 H 4.577731 12.388905 9.183497 9.049569 11.908168 39 H 2.670914 14.526165 11.532981 11.255072 13.710177 40 H 2.673275 13.230415 11.367169 10.507540 11.660094 41 H 4.594330 10.815232 8.946616 8.072321 9.452502 42 H 10.764649 4.604252 3.835672 4.497916 6.088076 43 H 10.588072 5.162835 2.769611 4.404110 7.145578 36 37 38 39 40 36 H 0.000000 37 H 5.542785 0.000000 38 H 6.603334 2.179489 0.000000 39 H 8.331762 4.632024 2.455068 0.000000 40 H 6.565643 6.318548 4.961159 4.305790 0.000000 41 H 4.129491 4.797660 4.300794 4.960239 2.480673 42 H 2.720791 6.919310 8.301833 10.224608 8.814810 43 H 3.395509 5.863220 7.490066 9.623160 8.999789 41 42 43 41 H 0.000000 42 H 6.461339 0.000000 43 H 6.643508 1.782070 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): 0.3451357 0.0570198 0.0542901 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 2809.4972955778 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ 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-31113.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= 37065675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 2123. Iteration 1 A*A^-1 deviation from orthogonality is 2.08D-15 for 3314 1778. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 3440. Iteration 1 A^-1*A deviation from orthogonality is 2.78D-15 for 2833 2588. Error on total polarization charges = 0.00899 SCF Done: E(RM06L) = -1754.61474981 A.U. after 1 cycles NFock= 1 Conv=0.96D-08 -V/T= 2.0065 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000922 0.000000198 0.000000650 2 9 0.000001962 -0.000000928 -0.000000696 3 9 0.000001424 -0.000000655 -0.000000377 4 8 0.000000197 -0.000000564 0.000000580 5 1 0.000000172 -0.000000325 0.000000267 6 7 0.000001414 -0.000002093 0.000001275 7 7 0.000001780 -0.000001797 0.000000822 8 7 0.000000975 -0.000001442 0.000000851 9 7 -0.000000637 0.000000486 -0.000000062 10 7 -0.000002783 0.000002836 -0.000001115 11 6 0.000001794 -0.000002023 0.000001004 12 6 0.000001067 -0.000001652 0.000001390 13 6 0.000000692 -0.000001066 0.000000720 14 6 0.000000524 -0.000000617 0.000000238 15 6 0.000001151 -0.000000743 -0.000000140 16 6 0.000001267 -0.000000748 -0.000000266 17 6 0.000001804 -0.000000859 -0.000000622 18 6 0.000002154 -0.000001025 -0.000001047 19 6 0.000002071 -0.000000460 -0.000000910 20 6 0.000001532 -0.000000842 -0.000000469 21 6 0.000000208 -0.000000176 0.000000048 22 6 -0.000000353 0.000000184 0.000000126 23 6 -0.000001386 0.000000775 0.000000351 24 6 -0.000001195 0.000000890 -0.000000079 25 6 -0.000001528 0.000001255 -0.000000267 26 6 -0.000002134 0.000001594 -0.000000099 27 6 -0.000002449 0.000001896 -0.000000290 28 6 -0.000002176 0.000002076 -0.000000722 29 6 -0.000001574 0.000001849 -0.000000939 30 6 -0.000001250 0.000001359 -0.000000675 31 6 -0.000002546 0.000002545 -0.000000795 32 1 0.000002310 -0.000002361 0.000000914 33 1 0.000000550 -0.000001505 0.000001466 34 1 0.000000997 -0.000000727 0.000000013 35 1 0.000002614 -0.000000902 -0.000001300 36 1 0.000000457 -0.000000106 -0.000000287 37 1 -0.000001845 0.000000963 0.000000536 38 1 -0.000002376 0.000001532 0.000000299 39 1 -0.000002938 0.000002209 -0.000000103 40 1 -0.000001366 0.000001895 -0.000001191 41 1 -0.000000797 0.000001166 -0.000000779 42 1 0.000000879 -0.000001081 0.000000595 43 1 0.000000262 -0.000001013 0.000001086 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002938 RMS 0.000001291 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000195 RMS 0.000000034 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= 7.99D-06 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 -1 0 0 -1 0 0 -1 0 0 0 0 0 0 0 0 1 ITU= 1 1 0 1 0 -1 1 0 Eigenvalues --- 0.00211 0.00444 0.00631 0.00943 0.01134 Eigenvalues --- 0.01264 0.01515 0.01576 0.01639 0.01800 Eigenvalues --- 0.01808 0.01832 0.02003 0.02040 0.02046 Eigenvalues --- 0.02089 0.02116 0.02123 0.02127 0.02170 Eigenvalues --- 0.02173 0.02193 0.02206 0.02212 0.02241 Eigenvalues --- 0.02271 0.02293 0.02347 0.02448 0.02463 Eigenvalues --- 0.02489 0.03367 0.03778 0.04622 0.05215 Eigenvalues --- 0.05537 0.06540 0.06893 0.07037 0.07427 Eigenvalues --- 0.08488 0.08570 0.09216 0.12710 0.13661 Eigenvalues --- 0.15131 0.15642 0.15855 0.15963 0.15995 Eigenvalues --- 0.16003 0.16012 0.16013 0.16040 0.16207 Eigenvalues --- 0.16305 0.17681 0.20347 0.21196 0.22076 Eigenvalues --- 0.22937 0.23251 0.23340 0.23624 0.23830 Eigenvalues --- 0.24021 0.24244 0.24689 0.24848 0.24992 Eigenvalues --- 0.25001 0.25298 0.25472 0.25960 0.26089 Eigenvalues --- 0.26719 0.31162 0.32228 0.33498 0.34165 Eigenvalues --- 0.34265 0.34612 0.34853 0.35035 0.35108 Eigenvalues --- 0.35148 0.35193 0.35283 0.35496 0.35649 Eigenvalues --- 0.35820 0.36196 0.36697 0.37957 0.39706 Eigenvalues --- 0.40374 0.41371 0.41688 0.41957 0.42312 Eigenvalues --- 0.43304 0.43854 0.44654 0.44859 0.45366 Eigenvalues --- 0.45799 0.46434 0.46714 0.46782 0.48916 Eigenvalues --- 0.49228 0.51031 0.51123 0.51479 0.52473 Eigenvalues --- 0.53216 0.54598 0.54803 0.55426 0.56362 Eigenvalues --- 0.59014 0.65611 1.22451 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 28 27 26 25 24 23 22 21 20 19 RFO step: Lambda=-8.82811690D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.11069274D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000113 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 3.37747 -0.00000 0.00000 -0.00000 -0.00000 3.37747 R2 3.19542 -0.00000 0.00000 -0.00000 -0.00000 3.19542 R3 2.55074 0.00000 0.00000 0.00000 0.00000 2.55074 R4 2.59195 0.00000 0.00000 0.00000 0.00000 2.59195 R5 1.82729 -0.00000 0.00000 -0.00000 -0.00000 1.82729 R6 2.67764 -0.00000 0.00000 -0.00000 -0.00000 2.67764 R7 2.57155 0.00000 0.00000 0.00000 0.00000 2.57155 R8 2.49834 0.00000 0.00000 0.00000 0.00000 2.49835 R9 2.57343 -0.00000 0.00000 -0.00000 -0.00000 2.57343 R10 2.50374 -0.00000 0.00000 -0.00000 -0.00000 2.50374 R11 2.55219 -0.00000 0.00000 -0.00000 -0.00000 2.55219 R12 2.72648 -0.00000 0.00000 -0.00000 -0.00000 2.72648 R13 2.53934 -0.00000 0.00000 0.00000 0.00000 2.53934 R14 2.53887 -0.00000 0.00000 -0.00000 -0.00000 2.53887 R15 2.20870 -0.00000 0.00000 -0.00000 -0.00000 2.20870 R16 2.04345 0.00000 0.00000 0.00000 0.00000 2.04345 R17 2.04133 0.00000 0.00000 -0.00000 -0.00000 2.04133 R18 2.93011 0.00000 0.00000 0.00000 0.00000 2.93011 R19 2.05679 -0.00000 0.00000 -0.00000 -0.00000 2.05679 R20 2.06535 -0.00000 0.00000 -0.00000 -0.00000 2.06535 R21 2.95024 0.00000 0.00000 -0.00000 -0.00000 2.95024 R22 2.79047 0.00000 0.00000 0.00000 0.00000 2.79047 R23 2.63827 0.00000 0.00000 0.00000 0.00000 2.63827 R24 2.63516 0.00000 0.00000 0.00000 0.00000 2.63516 R25 2.62361 0.00000 0.00000 -0.00000 -0.00000 2.62361 R26 2.04693 -0.00000 0.00000 -0.00000 -0.00000 2.04693 R27 2.63915 0.00000 0.00000 0.00000 0.00000 2.63915 R28 2.60515 0.00000 0.00000 0.00000 0.00000 2.60515 R29 2.05770 0.00000 0.00000 0.00000 0.00000 2.05770 R30 2.58624 0.00000 0.00000 0.00000 0.00000 2.58624 R31 2.60891 -0.00000 0.00000 -0.00000 -0.00000 2.60891 R32 2.05028 0.00000 0.00000 0.00000 0.00000 2.05028 R33 2.64910 -0.00000 0.00000 -0.00000 -0.00000 2.64910 R34 2.04388 -0.00000 0.00000 -0.00000 -0.00000 2.04388 R35 2.76926 -0.00000 0.00000 -0.00000 -0.00000 2.76926 R36 2.65088 -0.00000 0.00000 -0.00000 -0.00000 2.65088 R37 2.65194 -0.00000 0.00000 -0.00000 -0.00000 2.65194 R38 2.61652 -0.00000 0.00000 0.00000 0.00000 2.61652 R39 2.05066 -0.00000 0.00000 -0.00000 -0.00000 2.05066 R40 2.65207 0.00000 0.00000 0.00000 0.00000 2.65207 R41 2.04922 0.00000 0.00000 0.00000 0.00000 2.04922 R42 2.65314 0.00000 0.00000 0.00000 0.00000 2.65314 R43 2.69236 0.00000 0.00000 0.00000 0.00000 2.69236 R44 2.61525 0.00000 0.00000 0.00000 0.00000 2.61525 R45 2.04967 0.00000 0.00000 0.00000 0.00000 2.04967 R46 2.04928 -0.00000 0.00000 -0.00000 -0.00000 2.04928 A1 1.54876 -0.00000 0.00000 -0.00000 -0.00000 1.54876 A2 1.89440 0.00000 0.00000 0.00000 0.00000 1.89440 A3 1.78259 -0.00000 0.00000 -0.00000 -0.00000 1.78259 A4 1.77483 0.00000 0.00000 -0.00000 -0.00000 1.77483 A5 1.91569 0.00000 0.00000 0.00000 0.00000 1.91569 A6 2.10484 -0.00000 0.00000 0.00000 0.00000 2.10484 A7 2.25471 -0.00000 0.00000 -0.00000 -0.00000 2.25471 A8 1.95331 -0.00000 0.00000 -0.00000 -0.00000 1.95331 A9 2.02189 -0.00000 0.00000 0.00000 0.00000 2.02189 A10 2.14687 -0.00000 0.00000 -0.00000 -0.00000 2.14687 A11 2.11438 0.00000 0.00000 0.00000 0.00000 2.11438 A12 1.92963 -0.00000 0.00000 -0.00000 -0.00000 1.92963 A13 2.21842 -0.00000 0.00000 -0.00000 -0.00000 2.21842 A14 2.13513 0.00000 0.00000 0.00000 0.00000 2.13513 A15 1.94469 0.00000 0.00000 0.00000 0.00000 1.94469 A16 1.88143 -0.00000 0.00000 -0.00000 -0.00000 1.88143 A17 1.91182 -0.00000 0.00000 -0.00000 -0.00000 1.91182 A18 1.92755 -0.00000 0.00000 -0.00000 -0.00000 1.92755 A19 1.88611 -0.00000 0.00000 -0.00000 -0.00000 1.88611 A20 1.91224 0.00000 0.00000 -0.00000 -0.00000 1.91224 A21 1.81939 0.00000 0.00000 0.00000 0.00000 1.81939 A22 1.94194 -0.00000 0.00000 0.00000 0.00000 1.94194 A23 1.95842 -0.00000 0.00000 -0.00000 -0.00000 1.95842 A24 1.89880 0.00000 0.00000 0.00000 0.00000 1.89880 A25 1.93358 -0.00000 0.00000 -0.00000 -0.00000 1.93357 A26 1.90962 -0.00000 0.00000 -0.00000 -0.00000 1.90962 A27 2.09010 -0.00000 0.00000 0.00000 0.00000 2.09010 A28 2.11988 0.00000 0.00000 0.00000 0.00000 2.11988 A29 2.06678 -0.00000 0.00000 -0.00000 -0.00000 2.06678 A30 2.07883 0.00000 0.00000 -0.00000 -0.00000 2.07883 A31 2.12452 -0.00000 0.00000 0.00000 0.00000 2.12452 A32 2.07836 -0.00000 0.00000 0.00000 0.00000 2.07836 A33 2.06732 -0.00000 0.00000 -0.00000 -0.00000 2.06732 A34 2.08708 -0.00000 0.00000 0.00000 0.00000 2.08708 A35 2.12808 0.00000 0.00000 0.00000 0.00000 2.12808 A36 2.05879 0.00000 0.00000 0.00000 0.00000 2.05879 A37 2.07248 -0.00000 0.00000 -0.00000 -0.00000 2.07248 A38 2.15116 -0.00000 0.00000 -0.00000 -0.00000 2.15116 A39 2.10856 -0.00000 0.00000 -0.00000 -0.00000 2.10856 A40 2.05762 -0.00000 0.00000 -0.00000 -0.00000 2.05762 A41 2.10054 -0.00000 0.00000 -0.00000 -0.00000 2.10054 A42 2.12330 0.00000 0.00000 0.00000 0.00000 2.12330 A43 2.23337 -0.00000 0.00000 -0.00000 -0.00000 2.23337 A44 2.04300 0.00000 0.00000 -0.00000 -0.00000 2.04300 A45 2.00659 0.00000 0.00000 0.00000 0.00000 2.00659 A46 1.96694 0.00000 0.00000 0.00000 0.00000 1.96694 A47 2.18576 -0.00000 0.00000 -0.00000 -0.00000 2.18576 A48 2.12905 0.00000 0.00000 -0.00000 -0.00000 2.12905 A49 1.95202 0.00000 0.00000 0.00000 0.00000 1.95202 A50 2.09857 -0.00000 0.00000 -0.00000 -0.00000 2.09857 A51 2.23254 -0.00000 0.00000 -0.00000 -0.00000 2.23254 A52 2.00356 0.00000 0.00000 -0.00000 -0.00000 2.00356 A53 2.09787 -0.00000 0.00000 0.00000 0.00000 2.09787 A54 2.18173 -0.00000 0.00000 -0.00000 -0.00000 2.18173 A55 2.12023 -0.00000 0.00000 -0.00000 -0.00000 2.12023 A56 2.08582 -0.00000 0.00000 -0.00000 -0.00000 2.08582 A57 2.07714 0.00000 0.00000 0.00000 0.00000 2.07714 A58 2.10743 0.00000 0.00000 0.00000 0.00000 2.10743 A59 2.10319 0.00000 0.00000 0.00000 0.00000 2.10319 A60 2.07256 -0.00000 0.00000 -0.00000 -0.00000 2.07256 A61 2.09070 -0.00000 0.00000 -0.00000 -0.00000 2.09070 A62 2.10110 0.00000 0.00000 0.00000 0.00000 2.10110 A63 2.09139 -0.00000 0.00000 -0.00000 -0.00000 2.09139 A64 2.09289 -0.00000 0.00000 -0.00000 -0.00000 2.09289 A65 2.09407 0.00000 0.00000 0.00000 0.00000 2.09407 A66 2.09623 0.00000 0.00000 0.00000 0.00000 2.09623 A67 2.09075 -0.00000 0.00000 -0.00000 -0.00000 2.09075 A68 2.09061 -0.00000 0.00000 -0.00000 -0.00000 2.09061 A69 2.10182 0.00000 0.00000 0.00000 0.00000 2.10182 A70 2.10746 0.00000 0.00000 0.00000 0.00000 2.10746 A71 2.07573 0.00000 0.00000 0.00000 0.00000 2.07573 A72 2.09999 -0.00000 0.00000 -0.00000 -0.00000 2.09999 A73 3.14126 0.00000 0.00000 0.00000 0.00000 3.14126 A74 3.14174 0.00000 0.00000 -0.00000 -0.00000 3.14174 D1 -0.01447 -0.00000 0.00000 -0.00000 -0.00000 -0.01447 D2 3.07017 -0.00000 0.00000 -0.00000 -0.00000 3.07017 D3 0.00522 0.00000 0.00000 0.00000 0.00000 0.00523 D4 3.13720 0.00000 0.00000 0.00000 0.00000 3.13720 D5 -2.98115 -0.00000 0.00000 0.00000 0.00000 -2.98115 D6 -0.93748 0.00000 0.00000 0.00000 0.00000 -0.93748 D7 1.20868 0.00000 0.00000 0.00000 0.00000 1.20868 D8 0.00343 0.00000 0.00000 0.00000 0.00000 0.00344 D9 3.13479 -0.00000 0.00000 -0.00000 -0.00000 3.13479 D10 -0.01205 0.00000 0.00000 0.00000 0.00000 -0.01205 D11 3.13341 -0.00000 0.00000 -0.00000 -0.00000 3.13341 D12 -0.01347 0.00000 0.00000 0.00000 0.00000 -0.01347 D13 -3.03184 0.00000 0.00000 0.00000 0.00000 -3.03184 D14 0.00622 -0.00000 0.00000 -0.00000 -0.00000 0.00622 D15 -3.12534 -0.00000 0.00000 -0.00000 -0.00000 -3.12534 D16 0.01698 -0.00000 0.00000 -0.00000 -0.00000 0.01698 D17 -3.12826 -0.00000 0.00000 -0.00000 -0.00000 -3.12826 D18 3.02166 -0.00000 0.00000 -0.00000 -0.00000 3.02166 D19 -0.12358 0.00000 0.00000 0.00000 0.00000 -0.12358 D20 1.72419 0.00000 0.00000 0.00000 0.00000 1.72419 D21 -0.39342 0.00000 0.00000 0.00000 0.00000 -0.39342 D22 -2.47298 0.00000 0.00000 0.00000 0.00000 -2.47298 D23 -1.26761 -0.00000 0.00000 -0.00000 -0.00000 -1.26762 D24 2.89796 -0.00000 0.00000 -0.00000 -0.00000 2.89796 D25 0.81841 -0.00000 0.00000 -0.00000 -0.00000 0.81841 D26 0.01989 0.00000 0.00000 0.00000 0.00000 0.01989 D27 -3.06685 0.00000 0.00000 0.00000 0.00000 -3.06685 D28 -0.01621 0.00000 0.00000 -0.00000 -0.00000 -0.01621 D29 3.13160 -0.00000 0.00000 -0.00000 -0.00000 3.13160 D30 1.18788 0.00000 0.00000 0.00000 0.00000 1.18788 D31 -0.88544 -0.00000 0.00000 0.00000 0.00000 -0.88544 D32 -2.98528 -0.00000 0.00000 0.00000 0.00000 -2.98528 D33 -3.00479 0.00000 0.00000 0.00000 0.00000 -3.00479 D34 1.20508 0.00000 0.00000 0.00000 0.00000 1.20508 D35 -0.89476 0.00000 0.00000 0.00000 0.00000 -0.89476 D36 -0.91333 0.00000 0.00000 0.00000 0.00000 -0.91333 D37 -2.98665 -0.00000 0.00000 0.00000 0.00000 -2.98665 D38 1.19669 -0.00000 0.00000 0.00000 0.00000 1.19669 D39 -0.08573 -0.00000 0.00000 -0.00000 -0.00000 -0.08573 D40 -3.10386 -0.00000 0.00000 -0.00000 -0.00000 -3.10386 D41 1.90896 0.00000 0.00000 0.00000 0.00000 1.90896 D42 -1.10917 0.00000 0.00000 -0.00000 -0.00000 -1.10917 D43 -2.25964 0.00000 0.00000 -0.00000 -0.00000 -2.25964 D44 1.00542 -0.00000 0.00000 -0.00000 -0.00000 1.00542 D45 0.20902 0.00000 0.00000 0.00000 0.00000 0.20902 D46 -2.95686 0.00000 0.00000 0.00000 0.00000 -2.95686 D47 -1.81651 0.00000 0.00000 0.00000 0.00000 -1.81651 D48 1.30079 0.00000 0.00000 0.00000 0.00000 1.30079 D49 2.37329 -0.00000 0.00000 0.00000 0.00000 2.37329 D50 -0.79259 -0.00000 0.00000 0.00000 0.00000 -0.79259 D51 -3.03945 -0.00000 0.00000 -0.00000 -0.00000 -3.03945 D52 0.04332 -0.00000 0.00000 -0.00000 -0.00000 0.04332 D53 -0.01758 0.00000 0.00000 0.00000 0.00000 -0.01758 D54 3.06519 0.00000 0.00000 0.00000 0.00000 3.06519 D55 -0.00993 -0.00000 0.00000 0.00000 0.00000 -0.00993 D56 3.06885 -0.00000 0.00000 0.00000 0.00000 3.06885 D57 -3.02966 -0.00000 0.00000 -0.00000 -0.00000 -3.02966 D58 0.04912 -0.00000 0.00000 -0.00000 -0.00000 0.04911 D59 -3.13886 -0.00000 0.00000 -0.00000 -0.00000 -3.13886 D60 -0.03775 0.00000 0.00000 0.00000 0.00000 -0.03775 D61 0.05998 -0.00000 0.00000 -0.00000 -0.00000 0.05998 D62 -3.12210 0.00000 0.00000 0.00000 0.00000 -3.12210 D63 -3.12092 0.00000 0.00000 0.00000 0.00000 -3.12092 D64 0.06119 0.00000 0.00000 -0.00000 -0.00000 0.06119 D65 0.06160 -0.00000 0.00000 -0.00000 -0.00000 0.06160 D66 -3.03948 -0.00000 0.00000 -0.00000 -0.00000 -3.03948 D67 -0.02985 0.00000 0.00000 0.00000 0.00000 -0.02985 D68 3.06926 0.00000 0.00000 0.00000 0.00000 3.06926 D69 3.05215 0.00000 0.00000 -0.00000 -0.00000 3.05215 D70 -0.02510 0.00000 0.00000 0.00000 0.00000 -0.02510 D71 0.03494 -0.00000 0.00000 -0.00000 -0.00000 0.03494 D72 3.11457 0.00000 0.00000 -0.00000 -0.00000 3.11457 D73 -3.08279 -0.00000 0.00000 -0.00000 -0.00000 -3.08279 D74 -0.00316 0.00000 0.00000 -0.00000 -0.00000 -0.00316 D75 0.00495 -0.00000 0.00000 -0.00000 -0.00000 0.00495 D76 3.13998 -0.00000 0.00000 -0.00000 -0.00000 3.13998 D77 -3.12612 -0.00000 0.00000 -0.00000 -0.00000 -3.12612 D78 0.00892 0.00000 0.00000 0.00000 0.00000 0.00892 D79 -3.08886 0.00000 0.00000 0.00000 0.00000 -3.08886 D80 0.04998 0.00000 0.00000 0.00000 0.00000 0.04998 D81 0.05963 -0.00000 0.00000 0.00000 0.00000 0.05963 D82 -3.08472 -0.00000 0.00000 0.00000 0.00000 -3.08472 D83 3.14051 -0.00000 0.00000 -0.00000 -0.00000 3.14051 D84 0.00435 -0.00000 0.00000 0.00000 0.00000 0.00435 D85 0.00166 0.00000 0.00000 0.00000 0.00000 0.00166 D86 -3.13450 0.00000 0.00000 0.00000 0.00000 -3.13450 D87 -3.14061 0.00000 0.00000 0.00000 0.00000 -3.14061 D88 0.00126 0.00000 0.00000 0.00000 0.00000 0.00126 D89 -0.00170 -0.00000 0.00000 -0.00000 -0.00000 -0.00170 D90 3.14016 -0.00000 0.00000 -0.00000 -0.00000 3.14016 D91 -0.00067 0.00000 0.00000 0.00000 0.00000 -0.00067 D92 -3.14026 0.00000 0.00000 0.00000 0.00000 -3.14026 D93 3.13559 -0.00000 0.00000 -0.00000 -0.00000 3.13559 D94 -0.00400 -0.00000 0.00000 -0.00000 -0.00000 -0.00400 D95 -0.00031 -0.00000 0.00000 -0.00000 -0.00000 -0.00031 D96 -3.14055 -0.00000 0.00000 0.00000 0.00000 -3.14055 D97 3.13929 -0.00000 0.00000 -0.00000 -0.00000 3.13929 D98 -0.00095 0.00000 0.00000 -0.00000 -0.00000 -0.00095 D99 0.00027 -0.00000 0.00000 -0.00000 -0.00000 0.00027 D100 -3.14128 0.00000 0.00000 0.00000 0.00000 -3.14128 D101 3.14051 -0.00000 0.00000 -0.00000 -0.00000 3.14051 D102 -0.00105 -0.00000 0.00000 -0.00000 -0.00000 -0.00105 D103 0.00075 0.00000 0.00000 0.00000 0.00000 0.00075 D104 -3.14112 0.00000 0.00000 0.00000 0.00000 -3.14112 D105 -3.14088 0.00000 0.00000 0.00000 0.00000 -3.14088 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=-6.852767D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.180329 5.356044 7.776278 2 9 0 0.038920 7.366190 1.074191 3 9 0 2.832572 10.168413 4.824942 4 8 0 2.571652 5.935422 5.053350 5 1 0 1.621676 5.755020 5.050572 6 7 0 4.941638 6.171165 1.646381 7 7 0 4.795602 8.216445 2.633660 8 7 0 4.642099 7.222543 3.551861 9 7 0 1.775802 7.736498 8.787856 10 7 0 0.075887 9.100502 16.077805 11 6 0 4.975297 7.525444 1.517576 12 6 0 4.720114 6.020542 2.941024 13 6 0 4.282892 7.530883 4.914777 14 6 0 2.764122 7.335310 5.158257 15 6 0 1.974455 8.100074 4.049696 16 6 0 1.292431 7.382893 3.065002 17 6 0 0.697620 8.072565 2.017110 18 6 0 0.723099 9.466874 1.941703 19 6 0 1.426421 10.153698 2.908194 20 6 0 2.049095 9.487264 3.928565 21 6 0 2.374952 7.854365 6.484772 22 6 0 2.090504 7.134917 7.628221 23 6 0 1.808638 5.511395 9.418535 24 6 0 1.628258 6.851601 9.787964 25 6 0 1.295856 7.313944 11.138235 26 6 0 1.197026 6.420216 12.214935 27 6 0 0.883236 6.873851 13.484927 28 6 0 0.661667 8.242658 13.701387 29 6 0 0.759297 9.145634 12.630745 30 6 0 1.073603 8.680786 11.365681 31 6 0 0.339790 8.714096 15.006767 32 1 0 5.146539 8.023240 0.573018 33 1 0 4.613209 5.090525 3.480024 34 1 0 1.260761 6.300169 3.067927 35 1 0 0.159083 9.958905 1.150840 36 1 0 2.321293 8.932211 6.596626 37 1 0 1.727354 4.632832 10.044093 38 1 0 1.370516 5.359171 12.067770 39 1 0 0.809577 6.177924 14.313288 40 1 0 0.587918 10.203111 12.800487 41 1 0 1.151660 9.370702 10.532663 42 1 0 4.569199 8.562852 5.108945 43 1 0 4.823340 6.867102 5.594348 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.317396 0.000000 3 F 5.682843 5.452071 0.000000 4 O 2.811254 4.929050 4.247171 0.000000 5 H 2.810827 4.573029 4.582053 0.966958 0.000000 6 N 6.772363 5.078596 5.525342 4.156904 4.773242 7 N 6.439571 5.077490 3.530635 4.000490 4.687631 8 N 5.233529 5.229602 3.684192 2.863197 3.677324 9 N 2.617917 7.915460 4.768192 4.221822 4.232883 10 N 9.346924 15.103564 11.634719 11.738193 11.626762 11 C 7.189541 4.958807 4.745021 4.561510 5.182975 12 C 5.501977 5.216265 4.931206 3.014143 3.757794 13 C 4.163999 5.726127 3.011323 2.343723 3.202218 14 C 3.333518 4.909916 2.853464 1.416946 1.952971 15 C 4.632440 3.624709 2.369683 2.459610 2.574001 16 C 5.205055 2.352636 3.637107 2.772203 2.588602 17 C 6.538036 1.349796 4.102989 4.159102 3.927694 18 C 7.284552 2.373510 3.640756 5.056743 4.924466 19 C 6.876344 3.613714 2.377267 4.868994 4.896558 20 C 5.647043 4.084998 1.371602 3.762152 3.920616 21 C 2.819127 5.913522 2.884314 2.402083 2.651717 22 C 1.787282 6.871520 4.196562 2.881015 2.961112 23 C 1.690945 8.729275 6.620978 4.451610 4.378745 24 C 2.566779 8.872465 6.089598 4.913853 4.862656 25 C 3.989789 10.142366 7.096982 6.368186 6.292538 26 C 4.669156 11.240651 8.446063 7.308414 7.207698 27 C 6.047715 12.449162 9.468336 8.650023 8.540224 28 C 6.763563 12.672887 9.338770 9.152044 9.052434 29 C 6.320298 11.714918 8.140953 8.426566 8.348592 30 C 5.016230 10.426577 6.934571 7.044622 6.981482 31 C 8.181935 14.000858 10.582937 10.572263 10.465428 32 H 8.234033 5.174037 5.294815 5.573365 6.133349 33 H 4.944411 5.647194 5.546568 2.712408 3.443463 34 H 4.889330 2.569879 4.530011 2.406945 2.087661 35 H 8.316741 2.596630 4.548677 6.102334 5.917747 36 H 3.768345 6.177292 2.220015 3.380107 3.601984 37 H 2.423057 9.527917 7.687894 5.226576 5.119153 38 H 4.367231 11.254335 8.816177 7.139809 7.032840 39 H 6.729557 13.314637 10.490244 9.429218 9.307860 40 H 7.160482 12.077067 8.285469 9.064574 8.995296 41 H 4.977277 9.732366 6.003323 6.621208 6.583874 42 H 4.806765 6.183419 2.382091 3.301010 4.071267 43 H 3.745615 6.600878 3.931132 2.496158 3.432648 6 7 8 9 10 6 N 0.000000 7 N 2.275790 0.000000 8 N 2.196810 1.361800 0.000000 9 N 7.967023 6.871948 5.991281 0.000000 10 N 15.508790 14.275934 13.463889 7.608783 0.000000 11 C 1.360807 1.324922 2.083527 7.945960 15.442969 12 C 1.322067 2.218594 1.350560 6.767490 14.269899 13 C 3.600721 2.436465 1.442790 4.618281 12.032281 14 C 4.293028 3.358110 2.473868 3.783082 11.383279 15 C 4.277943 3.158730 2.852056 4.756238 12.218053 16 C 4.098473 3.626717 3.388660 5.754107 13.181928 17 C 4.665239 4.146600 4.317049 6.864285 14.111922 18 C 5.361435 4.315978 4.794601 7.139481 14.155652 19 C 5.459807 3.896113 4.398473 6.366738 13.280506 20 C 4.956984 3.291665 3.463313 5.172289 12.314510 21 C 5.729840 4.563081 3.760468 2.382660 9.943080 22 C 6.696282 5.782118 4.809888 1.343760 8.906048 23 C 8.405794 7.891374 6.736052 2.312989 7.760798 24 C 8.816284 7.942225 6.936124 1.343514 6.857806 25 C 10.231958 9.240699 8.292090 2.435812 5.392539 26 C 11.215101 10.391199 9.357409 3.716511 4.833493 27 C 12.534575 11.612888 10.626215 4.858324 3.511809 28 C 12.958874 11.814596 10.949764 5.063623 2.593530 29 C 12.124179 10.821130 10.059849 4.217434 3.514443 30 C 10.757542 9.503530 8.713003 2.833716 4.834843 31 C 14.357696 13.160383 12.326778 6.456987 1.168793 32 H 2.150412 2.099222 3.125553 8.884123 16.348408 33 H 2.153578 3.243605 2.133423 6.574581 13.977528 34 H 3.947948 4.044231 3.538137 5.919957 13.360491 35 H 6.120896 5.170322 5.774946 8.116457 14.951858 36 H 6.244559 4.726481 4.192816 2.555147 9.744892 37 H 9.122481 8.784700 7.573072 3.348615 7.687204 38 H 11.046158 10.435404 9.311075 4.071091 5.635069 39 H 13.323832 12.508304 11.471170 5.821782 3.491889 40 H 12.634301 11.181047 10.528877 4.857619 3.495531 41 H 10.176787 8.775242 8.095020 2.470734 5.654989 42 H 4.224717 2.509640 2.055786 4.692580 11.865699 43 H 4.010582 3.253793 2.081090 4.499092 11.723023 11 12 13 14 15 11 C 0.000000 12 C 2.087115 0.000000 13 C 3.467049 2.523488 0.000000 14 C 4.263802 3.235838 1.550547 0.000000 15 C 3.968235 3.618322 2.530065 1.561200 0.000000 16 C 3.997293 3.690580 3.519436 2.559269 1.396112 17 C 4.341358 4.609216 4.641559 3.831550 2.400514 18 C 4.693637 5.371404 5.025869 4.365267 2.806719 19 C 4.629909 5.285118 4.366344 3.846497 2.412621 20 C 4.268989 4.486395 3.128880 2.579595 1.394467 21 C 5.616317 4.628265 2.491939 1.476655 2.479992 22 C 6.768642 5.488760 3.510859 2.568002 3.708211 23 C 8.746958 7.119977 5.521241 4.731763 5.962649 24 C 8.947405 7.558494 5.590748 4.791487 5.882708 25 C 10.302431 8.977343 6.906582 6.157628 7.164208 26 C 11.398699 9.928611 8.003028 7.286280 8.372421 27 C 12.664400 11.252718 9.243204 8.548924 9.576950 28 C 12.944769 11.712993 9.530184 8.844696 9.741605 29 C 11.995925 10.924512 8.634774 7.945733 8.729502 30 C 10.655666 9.557656 7.296299 6.572691 7.394078 31 C 14.312899 13.115816 10.899372 10.235799 11.095339 32 H 1.081349 3.130509 4.454119 5.212828 4.706943 33 H 3.148196 1.080223 2.850083 3.357775 4.042887 34 H 4.207453 3.472956 3.749505 2.775084 2.170919 35 H 5.408525 6.286371 6.088375 5.452418 3.892838 36 H 5.900804 5.253150 2.939424 2.194332 2.701777 37 H 9.571720 7.831727 6.421788 5.678879 6.929331 38 H 11.357543 9.744471 8.022692 7.320426 8.495104 39 H 13.524025 12.026863 10.110708 9.432622 10.506803 40 H 12.398511 11.479457 9.109230 8.447711 9.106129 41 H 9.964787 9.032741 6.689559 5.968843 6.657353 42 H 3.760195 3.344547 1.088409 2.183482 2.840575 43 H 4.132381 2.787013 1.092934 2.156334 3.467321 16 17 18 19 20 16 C 0.000000 17 C 1.388353 0.000000 18 C 2.434937 1.396579 0.000000 19 C 2.778472 2.378297 1.378584 0.000000 20 C 2.397219 2.735236 2.388787 1.368581 0.000000 21 C 3.617867 4.777138 5.095908 4.356438 3.050694 22 C 4.639114 5.856950 6.296372 5.642048 4.384370 23 C 6.643520 7.910439 8.528026 8.005099 6.782707 24 C 6.752279 7.921049 8.320023 7.633861 6.438663 25 C 8.073528 9.172148 9.462523 8.707171 7.567696 26 C 9.200930 10.342886 10.725951 10.030301 8.876752 27 C 10.440374 11.531790 11.831967 11.086917 9.975631 28 C 10.689703 11.685569 11.823393 10.987717 9.948972 29 C 9.741403 10.667921 10.693929 9.797411 8.803876 30 C 8.404385 9.375877 9.463200 8.592034 7.544050 31 C 12.053438 13.010410 13.092344 12.232281 11.235927 32 H 4.634023 4.677682 4.850175 4.881718 4.795542 33 H 4.056446 5.134638 6.054074 6.009852 5.109519 34 H 1.083190 2.136054 3.403745 3.860394 3.394074 35 H 3.403576 2.144464 1.088885 2.175404 3.392690 36 H 3.991405 4.934295 4.950595 3.987149 2.738745 37 H 7.513968 8.793439 9.488162 9.027269 7.814647 38 H 9.227751 10.432212 10.946671 10.338687 9.151408 39 H 11.322943 12.441791 12.801592 12.093942 10.969530 40 H 10.160199 10.992383 10.884554 9.927890 9.019893 41 H 7.728982 8.625888 8.602180 7.669492 6.665815 42 H 4.038220 4.978850 5.063711 4.153450 2.932364 43 H 4.373894 5.592078 6.075575 5.436561 4.163714 21 22 23 24 25 21 C 0.000000 22 C 1.380577 0.000000 23 C 3.796997 2.433207 0.000000 24 C 3.531879 2.226754 1.401844 0.000000 25 C 4.807413 3.603292 2.543520 1.465429 0.000000 26 C 6.023210 4.727266 3.003310 2.502447 1.402783 27 C 7.224182 5.985538 4.387277 3.771351 2.422995 28 C 7.427358 6.336562 5.207509 4.264295 2.799009 29 C 6.484652 5.553409 4.962570 3.754875 2.422926 30 C 5.118570 4.170421 3.791660 2.478457 1.403348 31 C 8.803716 7.746080 6.606295 5.689019 4.223746 32 H 6.531389 7.739790 9.782337 9.933090 11.267416 33 H 4.655869 5.267932 6.580932 7.197321 8.636933 34 H 3.915581 4.709730 6.422816 6.752632 8.133808 35 H 6.147356 7.325418 9.531849 9.295898 10.394042 36 H 1.084962 2.085118 4.464076 3.872193 4.929150 37 H 4.844216 3.496963 1.081575 2.235701 2.927747 38 H 6.197157 4.835417 2.689529 2.737023 2.165814 39 H 8.157605 6.873626 5.039939 4.647863 3.407047 40 H 6.971253 6.198704 5.911003 4.624956 3.407572 41 H 4.492343 3.783642 4.070276 2.669755 2.148898 42 H 2.685065 3.811781 5.958578 5.785390 6.973297 43 H 2.786064 3.417127 5.054778 5.272117 6.586159 26 27 28 29 30 26 C 0.000000 27 C 1.384605 0.000000 28 C 2.411938 1.403418 0.000000 29 C 2.791489 2.430223 1.403983 0.000000 30 C 2.417983 2.791497 2.411880 1.383929 0.000000 31 C 3.713633 2.449047 1.424737 2.451059 3.714444 32 H 12.397684 13.646034 13.875024 12.880080 11.554339 33 H 9.472964 10.825480 11.402933 10.725308 9.359614 34 H 9.148018 10.439614 10.826017 9.989776 8.634529 35 H 11.662497 12.734663 12.677314 11.524317 10.335033 36 H 6.256156 7.331681 7.328538 6.236664 4.935973 37 H 2.861563 4.192141 5.248079 5.290868 4.308122 38 H 1.085160 2.130735 3.389052 3.876575 3.407963 39 H 2.147535 1.084399 2.158571 3.411858 3.875875 40 H 3.876104 3.411692 2.158804 1.084639 2.147564 41 H 3.396684 3.875845 3.399027 2.146288 1.084434 42 H 8.152149 9.305704 9.444648 8.451773 7.167974 43 H 7.561881 8.819621 9.216060 8.439138 7.117463 31 32 33 34 35 31 C 0.000000 32 H 15.228763 0.000000 33 H 12.816324 4.163645 0.000000 34 H 12.215201 4.928774 3.587752 0.000000 35 H 13.912904 5.381021 6.997532 4.274957 0.000000 36 H 8.643170 6.715065 5.452031 4.528144 5.948599 37 H 6.573446 10.624827 7.185029 7.187811 10.484106 38 H 4.577731 12.388904 9.183496 9.049569 11.908168 39 H 2.670914 14.526164 11.532981 11.255072 13.710178 40 H 2.673276 13.230415 11.367169 10.507540 11.660095 41 H 4.594330 10.815232 8.946616 8.072321 9.452502 42 H 10.764648 4.604252 3.835671 4.497916 6.088076 43 H 10.588071 5.162835 2.769611 4.404110 7.145579 36 37 38 39 40 36 H 0.000000 37 H 5.542785 0.000000 38 H 6.603333 2.179489 0.000000 39 H 8.331761 4.632024 2.455068 0.000000 40 H 6.565643 6.318547 4.961159 4.305790 0.000000 41 H 4.129492 4.797660 4.300794 4.960239 2.480673 42 H 2.720791 6.919309 8.301831 10.224606 8.814810 43 H 3.395509 5.863219 7.490064 9.623158 8.999790 41 42 43 41 H 0.000000 42 H 6.461340 0.000000 43 H 6.643509 1.782070 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): 0.3451356 0.0570198 0.0542901 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 2809.4972798767 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ 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-31113.chk" B after Tr= -0.000002 0.000001 -0.000000 Rot= 1.000000 -0.000000 0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37065675. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 563. Iteration 1 A*A^-1 deviation from orthogonality is 2.62D-15 for 1727 553. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 563. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2493 1730. Error on total polarization charges = 0.00899 SCF Done: E(RM06L) = -1754.61474981 A.U. after 5 cycles NFock= 5 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 -0.000000847 0.000000216 0.000000476 2 9 0.000001977 -0.000000877 -0.000000654 3 9 0.000001338 -0.000000753 -0.000000486 4 8 0.000000237 -0.000000590 0.000000544 5 1 0.000000150 -0.000000325 0.000000274 6 7 0.000001460 -0.000002003 0.000001372 7 7 0.000001543 -0.000001710 0.000000689 8 7 0.000001152 -0.000001515 0.000001036 9 7 -0.000000600 0.000000667 -0.000000252 10 7 -0.000002787 0.000002842 -0.000001094 11 6 0.000001912 -0.000002121 0.000000993 12 6 0.000000912 -0.000001685 0.000001176 13 6 0.000000657 -0.000001032 0.000000753 14 6 0.000000557 -0.000000570 0.000000270 15 6 0.000001084 -0.000000576 -0.000000267 16 6 0.000001280 -0.000000732 -0.000000235 17 6 0.000001840 -0.000000808 -0.000000640 18 6 0.000002280 -0.000000713 -0.000000882 19 6 0.000002017 -0.000001223 -0.000000907 20 6 0.000001555 -0.000000550 -0.000000519 21 6 0.000000229 -0.000000137 -0.000000035 22 6 -0.000000379 0.000000199 0.000000052 23 6 -0.000001435 0.000000679 0.000000463 24 6 -0.000001180 0.000000808 0.000000065 25 6 -0.000001547 0.000001303 -0.000000201 26 6 -0.000002157 0.000001583 0.000000013 27 6 -0.000002477 0.000002034 -0.000000254 28 6 -0.000002190 0.000002112 -0.000000660 29 6 -0.000001582 0.000001756 -0.000000830 30 6 -0.000001274 0.000001436 -0.000000621 31 6 -0.000002497 0.000002470 -0.000001005 32 1 0.000002312 -0.000002365 0.000000939 33 1 0.000000537 -0.000001492 0.000001479 34 1 0.000001001 -0.000000730 0.000000005 35 1 0.000002625 -0.000000939 -0.000001268 36 1 0.000000457 -0.000000116 -0.000000273 37 1 -0.000001867 0.000000836 0.000000640 38 1 -0.000002364 0.000001464 0.000000272 39 1 -0.000002934 0.000002205 -0.000000122 40 1 -0.000001361 0.000001881 -0.000001207 41 1 -0.000000790 0.000001179 -0.000000816 42 1 0.000000879 -0.000001067 0.000000595 43 1 0.000000278 -0.000001040 0.000001120 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002934 RMS 0.000001291 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000242 RMS 0.000000036 Search for a local minimum. Step number 29 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 29 Trust test= 0.00D+00 RLast= 5.65D-06 DXMaxT set to 5.00D-02 ITU= 0 0 0 0 -1 -1 0 0 -1 0 0 -1 0 0 0 0 0 0 0 0 ITU= 1 1 1 0 1 0 -1 1 0 Eigenvalues --- 0.00212 0.00441 0.00630 0.00946 0.01135 Eigenvalues --- 0.01264 0.01515 0.01576 0.01637 0.01800 Eigenvalues --- 0.01808 0.01832 0.02002 0.02040 0.02047 Eigenvalues --- 0.02088 0.02117 0.02124 0.02128 0.02170 Eigenvalues --- 0.02173 0.02193 0.02206 0.02212 0.02241 Eigenvalues --- 0.02269 0.02293 0.02346 0.02447 0.02463 Eigenvalues --- 0.02488 0.03373 0.03796 0.04612 0.05211 Eigenvalues --- 0.05537 0.06542 0.06889 0.07061 0.07425 Eigenvalues --- 0.08487 0.08564 0.09213 0.12696 0.13737 Eigenvalues --- 0.15118 0.15618 0.15855 0.15959 0.15995 Eigenvalues --- 0.16003 0.16012 0.16013 0.16040 0.16201 Eigenvalues --- 0.16305 0.17700 0.20331 0.21156 0.22077 Eigenvalues --- 0.22931 0.23229 0.23345 0.23618 0.23836 Eigenvalues --- 0.24017 0.24236 0.24669 0.24852 0.24992 Eigenvalues --- 0.25003 0.25289 0.25471 0.25958 0.26089 Eigenvalues --- 0.26687 0.31142 0.32220 0.33497 0.34158 Eigenvalues --- 0.34295 0.34616 0.34851 0.35035 0.35109 Eigenvalues --- 0.35148 0.35189 0.35283 0.35494 0.35658 Eigenvalues --- 0.35824 0.36204 0.36692 0.37954 0.39687 Eigenvalues --- 0.40368 0.41371 0.41686 0.41960 0.42314 Eigenvalues --- 0.43303 0.43857 0.44641 0.44857 0.45379 Eigenvalues --- 0.45783 0.46453 0.46717 0.46786 0.48883 Eigenvalues --- 0.49164 0.51002 0.51119 0.51477 0.52480 Eigenvalues --- 0.53213 0.54574 0.54761 0.55397 0.56342 Eigenvalues --- 0.59025 0.65639 1.22443 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 29 28 27 26 25 24 23 22 21 20 RFO step: Lambda=-9.38685159D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.12211026D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000116 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 3.37747 0.00000 0.00000 0.00000 0.00000 3.37747 R2 3.19542 0.00000 0.00000 0.00000 0.00000 3.19542 R3 2.55074 -0.00000 0.00000 -0.00000 -0.00000 2.55074 R4 2.59195 -0.00000 0.00000 -0.00000 -0.00000 2.59195 R5 1.82729 0.00000 0.00000 0.00000 0.00000 1.82729 R6 2.67764 0.00000 0.00000 0.00000 0.00000 2.67764 R7 2.57155 -0.00000 0.00000 -0.00000 -0.00000 2.57155 R8 2.49835 -0.00000 0.00000 -0.00000 -0.00000 2.49834 R9 2.57343 0.00000 0.00000 0.00000 0.00000 2.57343 R10 2.50374 -0.00000 0.00000 -0.00000 -0.00000 2.50374 R11 2.55219 0.00000 0.00000 0.00000 0.00000 2.55219 R12 2.72648 0.00000 0.00000 0.00000 0.00000 2.72648 R13 2.53934 0.00000 0.00000 -0.00000 -0.00000 2.53934 R14 2.53887 0.00000 0.00000 0.00000 0.00000 2.53887 R15 2.20870 0.00000 0.00000 0.00000 0.00000 2.20870 R16 2.04345 -0.00000 0.00000 -0.00000 -0.00000 2.04345 R17 2.04133 -0.00000 0.00000 0.00000 0.00000 2.04133 R18 2.93011 -0.00000 0.00000 -0.00000 -0.00000 2.93011 R19 2.05679 0.00000 0.00000 0.00000 0.00000 2.05679 R20 2.06535 0.00000 0.00000 0.00000 0.00000 2.06535 R21 2.95024 0.00000 0.00000 0.00000 0.00000 2.95024 R22 2.79047 0.00000 0.00000 -0.00000 -0.00000 2.79047 R23 2.63827 -0.00000 0.00000 -0.00000 -0.00000 2.63827 R24 2.63516 -0.00000 0.00000 -0.00000 -0.00000 2.63516 R25 2.62361 -0.00000 0.00000 0.00000 0.00000 2.62361 R26 2.04693 0.00000 0.00000 0.00000 0.00000 2.04693 R27 2.63915 -0.00000 0.00000 -0.00000 -0.00000 2.63915 R28 2.60515 -0.00000 0.00000 -0.00000 -0.00000 2.60515 R29 2.05770 -0.00000 0.00000 -0.00000 -0.00000 2.05770 R30 2.58624 -0.00000 0.00000 -0.00000 -0.00000 2.58624 R31 2.60891 0.00000 0.00000 0.00000 0.00000 2.60891 R32 2.05028 0.00000 0.00000 0.00000 0.00000 2.05028 R33 2.64910 0.00000 0.00000 0.00000 0.00000 2.64910 R34 2.04388 0.00000 0.00000 0.00000 0.00000 2.04388 R35 2.76926 0.00000 0.00000 0.00000 0.00000 2.76926 R36 2.65088 0.00000 0.00000 0.00000 0.00000 2.65088 R37 2.65194 0.00000 0.00000 0.00000 0.00000 2.65194 R38 2.61652 -0.00000 0.00000 -0.00000 -0.00000 2.61652 R39 2.05066 0.00000 0.00000 0.00000 0.00000 2.05066 R40 2.65207 -0.00000 0.00000 -0.00000 -0.00000 2.65207 R41 2.04922 -0.00000 0.00000 0.00000 0.00000 2.04922 R42 2.65314 -0.00000 0.00000 -0.00000 -0.00000 2.65314 R43 2.69236 -0.00000 0.00000 -0.00000 -0.00000 2.69236 R44 2.61525 -0.00000 0.00000 -0.00000 -0.00000 2.61525 R45 2.04967 -0.00000 0.00000 -0.00000 -0.00000 2.04967 R46 2.04928 0.00000 0.00000 0.00000 0.00000 2.04928 A1 1.54876 0.00000 0.00000 0.00000 0.00000 1.54876 A2 1.89440 -0.00000 0.00000 -0.00000 -0.00000 1.89440 A3 1.78259 0.00000 0.00000 0.00000 0.00000 1.78259 A4 1.77483 -0.00000 0.00000 0.00000 0.00000 1.77483 A5 1.91569 -0.00000 0.00000 -0.00000 -0.00000 1.91569 A6 2.10484 -0.00000 0.00000 -0.00000 -0.00000 2.10484 A7 2.25471 0.00000 0.00000 0.00000 0.00000 2.25471 A8 1.95331 0.00000 0.00000 0.00000 0.00000 1.95331 A9 2.02189 0.00000 0.00000 -0.00000 -0.00000 2.02189 A10 2.14687 -0.00000 0.00000 0.00000 0.00000 2.14687 A11 2.11438 -0.00000 0.00000 -0.00000 -0.00000 2.11438 A12 1.92963 0.00000 0.00000 0.00000 0.00000 1.92963 A13 2.21842 0.00000 0.00000 0.00000 0.00000 2.21842 A14 2.13513 -0.00000 0.00000 -0.00000 -0.00000 2.13513 A15 1.94469 -0.00000 0.00000 0.00000 0.00000 1.94469 A16 1.88143 0.00000 0.00000 0.00000 0.00000 1.88143 A17 1.91182 0.00000 0.00000 -0.00000 -0.00000 1.91182 A18 1.92755 0.00000 0.00000 0.00000 0.00000 1.92755 A19 1.88611 0.00000 0.00000 -0.00000 -0.00000 1.88611 A20 1.91224 -0.00000 0.00000 -0.00000 -0.00000 1.91224 A21 1.81939 0.00000 0.00000 -0.00000 -0.00000 1.81939 A22 1.94194 -0.00000 0.00000 -0.00000 -0.00000 1.94194 A23 1.95842 0.00000 0.00000 0.00000 0.00000 1.95842 A24 1.89880 -0.00000 0.00000 -0.00000 -0.00000 1.89880 A25 1.93357 -0.00000 0.00000 0.00000 0.00000 1.93358 A26 1.90962 0.00000 0.00000 0.00000 0.00000 1.90962 A27 2.09010 0.00000 0.00000 -0.00000 -0.00000 2.09010 A28 2.11988 -0.00000 0.00000 -0.00000 -0.00000 2.11988 A29 2.06678 0.00000 0.00000 0.00000 0.00000 2.06678 A30 2.07883 -0.00000 0.00000 0.00000 0.00000 2.07883 A31 2.12452 0.00000 0.00000 -0.00000 -0.00000 2.12452 A32 2.07836 0.00000 0.00000 -0.00000 -0.00000 2.07836 A33 2.06732 0.00000 0.00000 0.00000 0.00000 2.06732 A34 2.08708 -0.00000 0.00000 -0.00000 -0.00000 2.08708 A35 2.12808 -0.00000 0.00000 -0.00000 -0.00000 2.12808 A36 2.05879 -0.00000 0.00000 -0.00000 -0.00000 2.05879 A37 2.07248 0.00000 0.00000 0.00000 0.00000 2.07248 A38 2.15116 0.00000 0.00000 0.00000 0.00000 2.15116 A39 2.10856 0.00000 0.00000 0.00000 0.00000 2.10856 A40 2.05762 0.00000 0.00000 0.00000 0.00000 2.05762 A41 2.10054 0.00000 0.00000 0.00000 0.00000 2.10054 A42 2.12330 -0.00000 0.00000 -0.00000 -0.00000 2.12330 A43 2.23337 0.00000 0.00000 0.00000 0.00000 2.23337 A44 2.04300 -0.00000 0.00000 0.00000 0.00000 2.04300 A45 2.00659 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2.09139 A64 2.09289 0.00000 0.00000 0.00000 0.00000 2.09289 A65 2.09407 -0.00000 0.00000 -0.00000 -0.00000 2.09407 A66 2.09623 -0.00000 0.00000 0.00000 0.00000 2.09623 A67 2.09075 0.00000 0.00000 0.00000 0.00000 2.09075 A68 2.09061 -0.00000 0.00000 0.00000 0.00000 2.09061 A69 2.10182 -0.00000 0.00000 -0.00000 -0.00000 2.10182 A70 2.10746 -0.00000 0.00000 -0.00000 -0.00000 2.10746 A71 2.07573 -0.00000 0.00000 -0.00000 -0.00000 2.07573 A72 2.09999 0.00000 0.00000 0.00000 0.00000 2.09999 A73 3.14126 -0.00000 0.00000 -0.00000 -0.00000 3.14126 A74 3.14174 0.00000 0.00000 0.00000 0.00000 3.14174 D1 -0.01447 0.00000 0.00000 0.00000 0.00000 -0.01447 D2 3.07017 0.00000 0.00000 0.00000 0.00000 3.07017 D3 0.00523 -0.00000 0.00000 -0.00000 -0.00000 0.00522 D4 3.13720 -0.00000 0.00000 -0.00000 -0.00000 3.13720 D5 -2.98115 0.00000 0.00000 -0.00000 -0.00000 -2.98115 D6 -0.93748 -0.00000 0.00000 -0.00000 -0.00000 -0.93748 D7 1.20868 0.00000 0.00000 -0.00000 -0.00000 1.20868 D8 0.00344 -0.00000 0.00000 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0.01989 D27 -3.06685 -0.00000 0.00000 -0.00000 -0.00000 -3.06685 D28 -0.01621 -0.00000 0.00000 0.00000 0.00000 -0.01621 D29 3.13160 0.00000 0.00000 0.00000 0.00000 3.13160 D30 1.18788 0.00000 0.00000 0.00000 0.00000 1.18788 D31 -0.88544 0.00000 0.00000 0.00000 0.00000 -0.88544 D32 -2.98528 0.00000 0.00000 0.00000 0.00000 -2.98528 D33 -3.00479 -0.00000 0.00000 0.00000 0.00000 -3.00479 D34 1.20508 0.00000 0.00000 0.00000 0.00000 1.20508 D35 -0.89476 -0.00000 0.00000 0.00000 0.00000 -0.89476 D36 -0.91333 -0.00000 0.00000 0.00000 0.00000 -0.91333 D37 -2.98665 0.00000 0.00000 0.00000 0.00000 -2.98665 D38 1.19669 0.00000 0.00000 0.00000 0.00000 1.19669 D39 -0.08573 0.00000 0.00000 0.00000 0.00000 -0.08573 D40 -3.10386 0.00000 0.00000 0.00000 0.00000 -3.10386 D41 1.90896 0.00000 0.00000 0.00000 0.00000 1.90896 D42 -1.10917 0.00000 0.00000 0.00000 0.00000 -1.10917 D43 -2.25964 -0.00000 0.00000 0.00000 0.00000 -2.25964 D44 1.00542 0.00000 0.00000 0.00000 0.00000 1.00542 D45 0.20902 -0.00000 0.00000 0.00000 0.00000 0.20902 D46 -2.95686 -0.00000 0.00000 0.00000 0.00000 -2.95686 D47 -1.81651 -0.00000 0.00000 0.00000 0.00000 -1.81651 D48 1.30079 -0.00000 0.00000 0.00000 0.00000 1.30079 D49 2.37329 0.00000 0.00000 0.00000 0.00000 2.37329 D50 -0.79259 0.00000 0.00000 0.00000 0.00000 -0.79259 D51 -3.03945 0.00000 0.00000 0.00000 0.00000 -3.03945 D52 0.04332 0.00000 0.00000 -0.00000 -0.00000 0.04332 D53 -0.01758 -0.00000 0.00000 -0.00000 -0.00000 -0.01758 D54 3.06519 -0.00000 0.00000 -0.00000 -0.00000 3.06519 D55 -0.00993 0.00000 0.00000 0.00000 0.00000 -0.00993 D56 3.06885 -0.00000 0.00000 -0.00000 -0.00000 3.06885 D57 -3.02966 0.00000 0.00000 0.00000 0.00000 -3.02966 D58 0.04911 0.00000 0.00000 0.00000 0.00000 0.04912 D59 -3.13886 0.00000 0.00000 0.00000 0.00000 -3.13886 D60 -0.03775 -0.00000 0.00000 -0.00000 -0.00000 -0.03775 D61 0.05998 0.00000 0.00000 0.00000 0.00000 0.05998 D62 -3.12210 0.00000 0.00000 0.00000 0.00000 -3.12210 D63 -3.12092 -0.00000 0.00000 -0.00000 -0.00000 -3.12092 D64 0.06119 -0.00000 0.00000 0.00000 0.00000 0.06119 D65 0.06160 0.00000 0.00000 0.00000 0.00000 0.06160 D66 -3.03948 0.00000 0.00000 0.00000 0.00000 -3.03948 D67 -0.02985 -0.00000 0.00000 -0.00000 -0.00000 -0.02985 D68 3.06926 -0.00000 0.00000 -0.00000 -0.00000 3.06926 D69 3.05215 -0.00000 0.00000 -0.00000 -0.00000 3.05215 D70 -0.02510 0.00000 0.00000 0.00000 0.00000 -0.02510 D71 0.03494 0.00000 0.00000 0.00000 0.00000 0.03494 D72 3.11457 -0.00000 0.00000 -0.00000 -0.00000 3.11457 D73 -3.08279 0.00000 0.00000 0.00000 0.00000 -3.08279 D74 -0.00316 -0.00000 0.00000 -0.00000 -0.00000 -0.00316 D75 0.00495 0.00000 0.00000 0.00000 0.00000 0.00495 D76 3.13998 0.00000 0.00000 -0.00000 -0.00000 3.13998 D77 -3.12612 0.00000 0.00000 0.00000 0.00000 -3.12612 D78 0.00892 -0.00000 0.00000 -0.00000 -0.00000 0.00892 D79 -3.08886 -0.00000 0.00000 -0.00000 -0.00000 -3.08886 D80 0.04998 -0.00000 0.00000 -0.00000 -0.00000 0.04998 D81 0.05963 -0.00000 0.00000 -0.00000 -0.00000 0.05963 D82 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0.00000 -0.00000 -0.00000 -3.14128 D101 3.14051 0.00000 0.00000 0.00000 0.00000 3.14051 D102 -0.00105 0.00000 0.00000 0.00000 0.00000 -0.00105 D103 0.00075 -0.00000 0.00000 -0.00000 -0.00000 0.00075 D104 -3.14112 -0.00000 0.00000 -0.00000 -0.00000 -3.14112 D105 -3.14088 -0.00000 0.00000 -0.00000 -0.00000 -3.14088 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=-6.678093D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.180330 5.356044 7.776279 2 9 0 0.038919 7.366189 1.074192 3 9 0 2.832573 10.168413 4.824941 4 8 0 2.571653 5.935422 5.053350 5 1 0 1.621677 5.755020 5.050573 6 7 0 4.941638 6.171166 1.646380 7 7 0 4.795601 8.216446 2.633660 8 7 0 4.642099 7.222543 3.551861 9 7 0 1.775803 7.736498 8.787856 10 7 0 0.075886 9.100503 16.077805 11 6 0 4.975296 7.525445 1.517576 12 6 0 4.720114 6.020543 2.941023 13 6 0 4.282893 7.530883 4.914777 14 6 0 2.764122 7.335310 5.158257 15 6 0 1.974455 8.100074 4.049696 16 6 0 1.292431 7.382892 3.065002 17 6 0 0.697620 8.072564 2.017111 18 6 0 0.723098 9.466873 1.941703 19 6 0 1.426421 10.153697 2.908194 20 6 0 2.049095 9.487264 3.928565 21 6 0 2.374952 7.854365 6.484772 22 6 0 2.090505 7.134916 7.628221 23 6 0 1.808638 5.511395 9.418536 24 6 0 1.628259 6.851601 9.787965 25 6 0 1.295857 7.313944 11.138235 26 6 0 1.197024 6.420215 12.214935 27 6 0 0.883234 6.873851 13.484927 28 6 0 0.661667 8.242659 13.701387 29 6 0 0.759298 9.145634 12.630746 30 6 0 1.073605 8.680786 11.365682 31 6 0 0.339789 8.714097 15.006766 32 1 0 5.146538 8.023241 0.573018 33 1 0 4.613209 5.090526 3.480023 34 1 0 1.260761 6.300169 3.067927 35 1 0 0.159083 9.958904 1.150841 36 1 0 2.321293 8.932211 6.596626 37 1 0 1.727355 4.632831 10.044094 38 1 0 1.370512 5.359170 12.067770 39 1 0 0.809573 6.177924 14.313287 40 1 0 0.587920 10.203112 12.800487 41 1 0 1.151663 9.370702 10.532664 42 1 0 4.569199 8.562852 5.108945 43 1 0 4.823341 6.867102 5.594347 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.317397 0.000000 3 F 5.682843 5.452071 0.000000 4 O 2.811255 4.929050 4.247171 0.000000 5 H 2.810827 4.573029 4.582054 0.966958 0.000000 6 N 6.772363 5.078596 5.525341 4.156904 4.773243 7 N 6.439571 5.077489 3.530633 4.000489 4.687630 8 N 5.233530 5.229602 3.684192 2.863197 3.677324 9 N 2.617917 7.915460 4.768193 4.221822 4.232883 10 N 9.346924 15.103563 11.634719 11.738194 11.626761 11 C 7.189541 4.958807 4.745020 4.561510 5.182976 12 C 5.501978 5.216264 4.931205 3.014142 3.757794 13 C 4.163999 5.726127 3.011322 2.343723 3.202218 14 C 3.333518 4.909916 2.853464 1.416946 1.952971 15 C 4.632440 3.624709 2.369683 2.459611 2.574002 16 C 5.205056 2.352636 3.637107 2.772203 2.588603 17 C 6.538037 1.349796 4.102989 4.159102 3.927695 18 C 7.284553 2.373510 3.640756 5.056743 4.924467 19 C 6.876344 3.613713 2.377267 4.868993 4.896557 20 C 5.647043 4.084999 1.371602 3.762152 3.920616 21 C 2.819127 5.913522 2.884315 2.402083 2.651717 22 C 1.787282 6.871520 4.196563 2.881015 2.961112 23 C 1.690946 8.729275 6.620980 4.451611 4.378745 24 C 2.566779 8.872466 6.089599 4.913853 4.862655 25 C 3.989789 10.142366 7.096983 6.368187 6.292538 26 C 4.669156 11.240651 8.446065 7.308415 7.207697 27 C 6.047716 12.449162 9.468337 8.650023 8.540224 28 C 6.763563 12.672887 9.338771 9.152045 9.052433 29 C 6.320299 11.714918 8.140954 8.426566 8.348592 30 C 5.016230 10.426577 6.934572 7.044622 6.981482 31 C 8.181935 14.000858 10.582938 10.572263 10.465427 32 H 8.234033 5.174037 5.294814 5.573365 6.133349 33 H 4.944412 5.647194 5.546567 2.712408 3.443463 34 H 4.889330 2.569879 4.530011 2.406945 2.087662 35 H 8.316742 2.596630 4.548676 6.102334 5.917748 36 H 3.768345 6.177292 2.220016 3.380107 3.601984 37 H 2.423058 9.527917 7.687895 5.226577 5.119153 38 H 4.367232 11.254334 8.816179 7.139811 7.032840 39 H 6.729558 13.314636 10.490245 9.429219 9.307859 40 H 7.160482 12.077067 8.285469 9.064574 8.995296 41 H 4.977277 9.732367 6.003324 6.621208 6.583873 42 H 4.806765 6.183419 2.382090 3.301010 4.071267 43 H 3.745615 6.600878 3.931132 2.496158 3.432647 6 7 8 9 10 6 N 0.000000 7 N 2.275790 0.000000 8 N 2.196810 1.361800 0.000000 9 N 7.967023 6.871947 5.991281 0.000000 10 N 15.508790 14.275934 13.463889 7.608783 0.000000 11 C 1.360807 1.324922 2.083527 7.945960 15.442969 12 C 1.322067 2.218594 1.350560 6.767490 14.269900 13 C 3.600721 2.436465 1.442790 4.618281 12.032282 14 C 4.293028 3.358109 2.473868 3.783082 11.383279 15 C 4.277943 3.158729 2.852056 4.756239 12.218053 16 C 4.098473 3.626716 3.388660 5.754107 13.181927 17 C 4.665238 4.146599 4.317049 6.864285 14.111922 18 C 5.361435 4.315976 4.794600 7.139481 14.155652 19 C 5.459806 3.896111 4.398472 6.366738 13.280505 20 C 4.956983 3.291664 3.463313 5.172289 12.314510 21 C 5.729840 4.563081 3.760468 2.382660 9.943080 22 C 6.696282 5.782118 4.809888 1.343760 8.906048 23 C 8.405795 7.891374 6.736052 2.312989 7.760798 24 C 8.816285 7.942225 6.936125 1.343514 6.857806 25 C 10.231959 9.240699 8.292091 2.435812 5.392538 26 C 11.215102 10.391200 9.357410 3.716511 4.833493 27 C 12.534577 11.612889 10.626216 4.858325 3.511809 28 C 12.958874 11.814596 10.949765 5.063623 2.593530 29 C 12.124179 10.821130 10.059849 4.217434 3.514442 30 C 10.757542 9.503530 8.713003 2.833716 4.834843 31 C 14.357696 13.160383 12.326778 6.456987 1.168793 32 H 2.150412 2.099222 3.125553 8.884123 16.348408 33 H 2.153578 3.243605 2.133423 6.574582 13.977529 34 H 3.947948 4.044230 3.538137 5.919957 13.360491 35 H 6.120895 5.170320 5.774946 8.116457 14.951857 36 H 6.244559 4.726481 4.192816 2.555147 9.744892 37 H 9.122483 8.784700 7.573073 3.348616 7.687205 38 H 11.046160 10.435406 9.311077 4.071091 5.635069 39 H 13.323834 12.508305 11.471172 5.821782 3.491889 40 H 12.634301 11.181046 10.528877 4.857619 3.495531 41 H 10.176786 8.775241 8.095019 2.470734 5.654988 42 H 4.224717 2.509640 2.055786 4.692580 11.865699 43 H 4.010582 3.253793 2.081090 4.499093 11.723024 11 12 13 14 15 11 C 0.000000 12 C 2.087115 0.000000 13 C 3.467049 2.523488 0.000000 14 C 4.263802 3.235838 1.550547 0.000000 15 C 3.968234 3.618321 2.530065 1.561200 0.000000 16 C 3.997293 3.690580 3.519436 2.559269 1.396112 17 C 4.341358 4.609215 4.641559 3.831550 2.400515 18 C 4.693636 5.371403 5.025869 4.365267 2.806719 19 C 4.629907 5.285116 4.366344 3.846496 2.412620 20 C 4.268988 4.486394 3.128880 2.579595 1.394467 21 C 5.616317 4.628265 2.491939 1.476655 2.479992 22 C 6.768642 5.488761 3.510859 2.568003 3.708212 23 C 8.746959 7.119978 5.521242 4.731764 5.962650 24 C 8.947406 7.558494 5.590749 4.791488 5.882709 25 C 10.302432 8.977344 6.906582 6.157629 7.164208 26 C 11.398700 9.928612 8.003029 7.286281 8.372422 27 C 12.664401 11.252719 9.243206 8.548925 9.576950 28 C 12.944769 11.712993 9.530184 8.844697 9.741605 29 C 11.995924 10.924513 8.634773 7.945733 8.729502 30 C 10.655665 9.557656 7.296299 6.572691 7.394079 31 C 14.312899 13.115816 10.899372 10.235799 11.095339 32 H 1.081349 3.130509 4.454119 5.212828 4.706943 33 H 3.148196 1.080223 2.850083 3.357775 4.042887 34 H 4.207453 3.472956 3.749505 2.775084 2.170919 35 H 5.408524 6.286370 6.088375 5.452418 3.892838 36 H 5.900804 5.253150 2.939424 2.194332 2.701777 37 H 9.571721 7.831728 6.421789 5.678880 6.929331 38 H 11.357545 9.744473 8.022693 7.320427 8.495105 39 H 13.524027 12.026865 10.110710 9.432623 10.506803 40 H 12.398511 11.479457 9.109229 8.447711 9.106129 41 H 9.964786 9.032741 6.689558 5.968843 6.657353 42 H 3.760195 3.344547 1.088409 2.183482 2.840575 43 H 4.132381 2.787013 1.092934 2.156334 3.467321 16 17 18 19 20 16 C 0.000000 17 C 1.388353 0.000000 18 C 2.434937 1.396579 0.000000 19 C 2.778471 2.378296 1.378584 0.000000 20 C 2.397219 2.735237 2.388787 1.368581 0.000000 21 C 3.617867 4.777138 5.095908 4.356437 3.050694 22 C 4.639114 5.856951 6.296372 5.642047 4.384370 23 C 6.643521 7.910439 8.528026 8.005099 6.782708 24 C 6.752280 7.921049 8.320023 7.633861 6.438663 25 C 8.073528 9.172148 9.462524 8.707171 7.567696 26 C 9.200930 10.342886 10.725951 10.030301 8.876752 27 C 10.440374 11.531790 11.831966 11.086917 9.975631 28 C 10.689702 11.685569 11.823393 10.987717 9.948972 29 C 9.741403 10.667921 10.693930 9.797411 8.803876 30 C 8.404386 9.375878 9.463200 8.592034 7.544050 31 C 12.053438 13.010410 13.092344 12.232280 11.235927 32 H 4.634023 4.677682 4.850175 4.881717 4.795541 33 H 4.056446 5.134638 6.054074 6.009851 5.109518 34 H 1.083190 2.136054 3.403745 3.860393 3.394074 35 H 3.403576 2.144464 1.088885 2.175403 3.392690 36 H 3.991405 4.934295 4.950595 3.987149 2.738745 37 H 7.513968 8.793440 9.488163 9.027269 7.814648 38 H 9.227751 10.432212 10.946671 10.338687 9.151409 39 H 11.322942 12.441791 12.801592 12.093942 10.969530 40 H 10.160199 10.992383 10.884554 9.927890 9.019893 41 H 7.728983 8.625889 8.602181 7.669492 6.665815 42 H 4.038220 4.978850 5.063711 4.153450 2.932364 43 H 4.373894 5.592078 6.075575 5.436560 4.163714 21 22 23 24 25 21 C 0.000000 22 C 1.380577 0.000000 23 C 3.796998 2.433208 0.000000 24 C 3.531880 2.226754 1.401844 0.000000 25 C 4.807413 3.603293 2.543520 1.465429 0.000000 26 C 6.023211 4.727267 3.003311 2.502447 1.402783 27 C 7.224182 5.985538 4.387277 3.771351 2.422995 28 C 7.427358 6.336562 5.207510 4.264295 2.799010 29 C 6.484652 5.553409 4.962570 3.754875 2.422926 30 C 5.118570 4.170421 3.791661 2.478457 1.403348 31 C 8.803716 7.746080 6.606295 5.689019 4.223746 32 H 6.531389 7.739790 9.782338 9.933090 11.267416 33 H 4.655869 5.267932 6.580933 7.197322 8.636934 34 H 3.915581 4.709730 6.422816 6.752632 8.133809 35 H 6.147356 7.325418 9.531850 9.295898 10.394042 36 H 1.084962 2.085118 4.464076 3.872193 4.929150 37 H 4.844217 3.496963 1.081575 2.235701 2.927747 38 H 6.197158 4.835418 2.689530 2.737023 2.165814 39 H 8.157605 6.873626 5.039939 4.647863 3.407047 40 H 6.971252 6.198704 5.911003 4.624957 3.407572 41 H 4.492343 3.783642 4.070276 2.669755 2.148898 42 H 2.685065 3.811781 5.958579 5.785390 6.973298 43 H 2.786064 3.417127 5.054779 5.272117 6.586160 26 27 28 29 30 26 C 0.000000 27 C 1.384605 0.000000 28 C 2.411938 1.403418 0.000000 29 C 2.791489 2.430223 1.403983 0.000000 30 C 2.417983 2.791497 2.411880 1.383929 0.000000 31 C 3.713633 2.449047 1.424737 2.451058 3.714444 32 H 12.397685 13.646035 13.875024 12.880079 11.554339 33 H 9.472965 10.825482 11.402934 10.725309 9.359614 34 H 9.148017 10.439614 10.826017 9.989776 8.634529 35 H 11.662496 12.734663 12.677314 11.524317 10.335033 36 H 6.256157 7.331681 7.328538 6.236664 4.935973 37 H 2.861563 4.192141 5.248080 5.290869 4.308123 38 H 1.085160 2.130735 3.389052 3.876575 3.407963 39 H 2.147535 1.084399 2.158571 3.411858 3.875875 40 H 3.876104 3.411692 2.158804 1.084639 2.147564 41 H 3.396684 3.875845 3.399027 2.146288 1.084434 42 H 8.152150 9.305705 9.444649 8.451773 7.167973 43 H 7.561882 8.819623 9.216061 8.439138 7.117463 31 32 33 34 35 31 C 0.000000 32 H 15.228763 0.000000 33 H 12.816325 4.163645 0.000000 34 H 12.215200 4.928774 3.587752 0.000000 35 H 13.912903 5.381020 6.997531 4.274957 0.000000 36 H 8.643170 6.715065 5.452031 4.528144 5.948599 37 H 6.573446 10.624828 7.185030 7.187811 10.484106 38 H 4.577731 12.388905 9.183499 9.049569 11.908168 39 H 2.670914 14.526165 11.532983 11.255072 13.710177 40 H 2.673275 13.230414 11.367169 10.507540 11.660095 41 H 4.594330 10.815231 8.946616 8.072321 9.452502 42 H 10.764648 4.604252 3.835672 4.497916 6.088077 43 H 10.588072 5.162835 2.769611 4.404110 7.145579 36 37 38 39 40 36 H 0.000000 37 H 5.542785 0.000000 38 H 6.603334 2.179489 0.000000 39 H 8.331762 4.632025 2.455068 0.000000 40 H 6.565643 6.318548 4.961159 4.305790 0.000000 41 H 4.129491 4.797660 4.300794 4.960239 2.480673 42 H 2.720791 6.919309 8.301833 10.224607 8.814809 43 H 3.395510 5.863219 7.490066 9.623160 8.999789 41 42 43 41 H 0.000000 42 H 6.461339 0.000000 43 H 6.643508 1.782070 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): 0.3451356 0.0570198 0.0542901 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 2809.4972625895 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ 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-31113.chk" B after Tr= 0.000002 -0.000001 0.000000 Rot= 1.000000 0.000000 -0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37065675. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 3039. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 1765 1270. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 3039. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 3398 689. Error on total polarization charges = 0.00899 SCF Done: E(RM06L) = -1754.61474981 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 -0.000000903 0.000000235 0.000000617 2 9 0.000001934 -0.000000961 -0.000000735 3 9 0.000001429 -0.000000660 -0.000000361 4 8 0.000000177 -0.000000546 0.000000571 5 1 0.000000193 -0.000000329 0.000000261 6 7 0.000001447 -0.000002057 0.000001302 7 7 0.000001705 -0.000001761 0.000000778 8 7 0.000001018 -0.000001482 0.000000923 9 7 -0.000000613 0.000000496 -0.000000150 10 7 -0.000002786 0.000002835 -0.000001113 11 6 0.000001822 -0.000002077 0.000000998 12 6 0.000001012 -0.000001651 0.000001307 13 6 0.000000685 -0.000001038 0.000000771 14 6 0.000000501 -0.000000603 0.000000319 15 6 0.000001165 -0.000000722 -0.000000138 16 6 0.000001297 -0.000000752 -0.000000231 17 6 0.000001818 -0.000000867 -0.000000609 18 6 0.000002148 -0.000001015 -0.000001053 19 6 0.000002101 -0.000000396 -0.000000871 20 6 0.000001520 -0.000000904 -0.000000503 21 6 0.000000202 -0.000000191 0.000000079 22 6 -0.000000343 0.000000211 0.000000066 23 6 -0.000001389 0.000000719 0.000000328 24 6 -0.000001200 0.000000949 -0.000000058 25 6 -0.000001535 0.000001284 -0.000000239 26 6 -0.000002140 0.000001570 -0.000000058 27 6 -0.000002469 0.000001985 -0.000000263 28 6 -0.000002186 0.000002085 -0.000000686 29 6 -0.000001579 0.000001798 -0.000000878 30 6 -0.000001254 0.000001394 -0.000000664 31 6 -0.000002516 0.000002507 -0.000000905 32 1 0.000002310 -0.000002361 0.000000920 33 1 0.000000541 -0.000001492 0.000001471 34 1 0.000000994 -0.000000727 0.000000010 35 1 0.000002598 -0.000000899 -0.000001319 36 1 0.000000463 -0.000000160 -0.000000291 37 1 -0.000001851 0.000000927 0.000000568 38 1 -0.000002370 0.000001515 0.000000285 39 1 -0.000002934 0.000002209 -0.000000123 40 1 -0.000001362 0.000001880 -0.000001205 41 1 -0.000000795 0.000001161 -0.000000785 42 1 0.000000880 -0.000001099 0.000000581 43 1 0.000000264 -0.000001012 0.000001085 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002934 RMS 0.000001291 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000249 RMS 0.000000034 Search for a local minimum. Step number 30 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 30 Trust test= 0.00D+00 RLast= 5.26D-06 DXMaxT set to 5.00D-02 ITU= 0 0 0 0 0 -1 -1 0 0 -1 0 0 -1 0 0 0 0 0 0 0 ITU= 0 1 1 1 0 1 0 -1 1 0 Eigenvalues --- 0.00212 0.00445 0.00629 0.00942 0.01134 Eigenvalues --- 0.01263 0.01515 0.01577 0.01636 0.01800 Eigenvalues --- 0.01808 0.01832 0.02001 0.02040 0.02047 Eigenvalues --- 0.02089 0.02116 0.02123 0.02127 0.02170 Eigenvalues --- 0.02173 0.02193 0.02206 0.02212 0.02241 Eigenvalues --- 0.02270 0.02293 0.02346 0.02447 0.02464 Eigenvalues --- 0.02489 0.03366 0.03788 0.04620 0.05214 Eigenvalues --- 0.05537 0.06539 0.06892 0.07033 0.07415 Eigenvalues --- 0.08488 0.08565 0.09212 0.12693 0.13673 Eigenvalues --- 0.15104 0.15622 0.15854 0.15955 0.15995 Eigenvalues --- 0.16003 0.16012 0.16013 0.16041 0.16207 Eigenvalues --- 0.16298 0.17681 0.20352 0.21192 0.22077 Eigenvalues --- 0.22933 0.23244 0.23338 0.23617 0.23833 Eigenvalues --- 0.24018 0.24237 0.24657 0.24848 0.24995 Eigenvalues --- 0.25002 0.25279 0.25482 0.25958 0.26089 Eigenvalues --- 0.26701 0.31120 0.32237 0.33501 0.34165 Eigenvalues --- 0.34276 0.34607 0.34855 0.35035 0.35110 Eigenvalues --- 0.35149 0.35192 0.35283 0.35498 0.35654 Eigenvalues --- 0.35823 0.36199 0.36724 0.37980 0.39668 Eigenvalues --- 0.40331 0.41372 0.41693 0.41963 0.42316 Eigenvalues --- 0.43303 0.43824 0.44676 0.44855 0.45373 Eigenvalues --- 0.45774 0.46445 0.46716 0.46791 0.48934 Eigenvalues --- 0.49227 0.51007 0.51123 0.51492 0.52502 Eigenvalues --- 0.53200 0.54560 0.54834 0.55430 0.56376 Eigenvalues --- 0.59022 0.65623 1.22442 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 30 29 28 27 26 25 24 23 22 21 RFO step: Lambda=-7.84524211D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.11581706D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000057 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.37747 -0.00000 0.00000 -0.00000 -0.00000 3.37747 R2 3.19542 -0.00000 0.00000 -0.00000 -0.00000 3.19542 R3 2.55074 0.00000 0.00000 0.00000 0.00000 2.55074 R4 2.59195 0.00000 0.00000 0.00000 0.00000 2.59195 R5 1.82729 -0.00000 0.00000 -0.00000 -0.00000 1.82729 R6 2.67764 -0.00000 0.00000 -0.00000 -0.00000 2.67764 R7 2.57155 0.00000 0.00000 0.00000 0.00000 2.57155 R8 2.49834 0.00000 0.00000 0.00000 0.00000 2.49834 R9 2.57343 -0.00000 0.00000 -0.00000 -0.00000 2.57343 R10 2.50374 0.00000 0.00000 0.00000 0.00000 2.50374 R11 2.55219 -0.00000 0.00000 -0.00000 -0.00000 2.55219 R12 2.72648 0.00000 0.00000 0.00000 0.00000 2.72648 R13 2.53934 -0.00000 0.00000 -0.00000 -0.00000 2.53934 R14 2.53887 -0.00000 0.00000 -0.00000 -0.00000 2.53887 R15 2.20870 -0.00000 0.00000 -0.00000 -0.00000 2.20870 R16 2.04345 0.00000 0.00000 0.00000 0.00000 2.04345 R17 2.04133 -0.00000 0.00000 -0.00000 -0.00000 2.04133 R18 2.93011 0.00000 0.00000 0.00000 0.00000 2.93011 R19 2.05679 -0.00000 0.00000 -0.00000 -0.00000 2.05679 R20 2.06535 -0.00000 0.00000 -0.00000 -0.00000 2.06535 R21 2.95024 -0.00000 0.00000 -0.00000 -0.00000 2.95024 R22 2.79047 -0.00000 0.00000 -0.00000 -0.00000 2.79047 R23 2.63827 -0.00000 0.00000 0.00000 0.00000 2.63827 R24 2.63516 0.00000 0.00000 0.00000 0.00000 2.63516 R25 2.62361 0.00000 0.00000 0.00000 0.00000 2.62361 R26 2.04693 -0.00000 0.00000 0.00000 0.00000 2.04693 R27 2.63915 0.00000 0.00000 0.00000 0.00000 2.63915 R28 2.60515 0.00000 0.00000 0.00000 0.00000 2.60515 R29 2.05770 0.00000 0.00000 0.00000 0.00000 2.05770 R30 2.58624 0.00000 0.00000 0.00000 0.00000 2.58624 R31 2.60891 -0.00000 0.00000 -0.00000 -0.00000 2.60891 R32 2.05028 -0.00000 0.00000 -0.00000 -0.00000 2.05028 R33 2.64910 -0.00000 0.00000 0.00000 0.00000 2.64910 R34 2.04388 -0.00000 0.00000 -0.00000 -0.00000 2.04388 R35 2.76926 -0.00000 0.00000 -0.00000 -0.00000 2.76926 R36 2.65088 -0.00000 0.00000 -0.00000 -0.00000 2.65088 R37 2.65194 -0.00000 0.00000 -0.00000 -0.00000 2.65194 R38 2.61652 -0.00000 0.00000 0.00000 0.00000 2.61652 R39 2.05066 -0.00000 0.00000 -0.00000 -0.00000 2.05066 R40 2.65207 -0.00000 0.00000 -0.00000 -0.00000 2.65207 R41 2.04922 -0.00000 0.00000 -0.00000 -0.00000 2.04922 R42 2.65314 -0.00000 0.00000 0.00000 0.00000 2.65314 R43 2.69236 -0.00000 0.00000 0.00000 0.00000 2.69236 R44 2.61525 -0.00000 0.00000 -0.00000 -0.00000 2.61525 R45 2.04967 -0.00000 0.00000 -0.00000 -0.00000 2.04967 R46 2.04928 -0.00000 0.00000 -0.00000 -0.00000 2.04928 A1 1.54876 -0.00000 0.00000 -0.00000 -0.00000 1.54876 A2 1.89440 0.00000 0.00000 0.00000 0.00000 1.89440 A3 1.78259 -0.00000 0.00000 -0.00000 -0.00000 1.78259 A4 1.77483 -0.00000 0.00000 -0.00000 -0.00000 1.77483 A5 1.91569 0.00000 0.00000 0.00000 0.00000 1.91569 A6 2.10484 -0.00000 0.00000 0.00000 0.00000 2.10484 A7 2.25471 -0.00000 0.00000 -0.00000 -0.00000 2.25471 A8 1.95331 -0.00000 0.00000 -0.00000 -0.00000 1.95331 A9 2.02189 0.00000 0.00000 0.00000 0.00000 2.02189 A10 2.14687 -0.00000 0.00000 -0.00000 -0.00000 2.14687 A11 2.11438 -0.00000 0.00000 -0.00000 -0.00000 2.11438 A12 1.92963 0.00000 0.00000 0.00000 0.00000 1.92963 A13 2.21842 -0.00000 0.00000 0.00000 0.00000 2.21842 A14 2.13513 -0.00000 0.00000 -0.00000 -0.00000 2.13513 A15 1.94469 0.00000 0.00000 -0.00000 -0.00000 1.94469 A16 1.88143 -0.00000 0.00000 -0.00000 -0.00000 1.88143 A17 1.91182 -0.00000 0.00000 -0.00000 -0.00000 1.91182 A18 1.92755 0.00000 0.00000 0.00000 0.00000 1.92755 A19 1.88611 0.00000 0.00000 0.00000 0.00000 1.88611 A20 1.91224 0.00000 0.00000 0.00000 0.00000 1.91224 A21 1.81939 0.00000 0.00000 0.00000 0.00000 1.81939 A22 1.94194 -0.00000 0.00000 -0.00000 -0.00000 1.94194 A23 1.95842 0.00000 0.00000 -0.00000 -0.00000 1.95842 A24 1.89880 0.00000 0.00000 0.00000 0.00000 1.89880 A25 1.93358 -0.00000 0.00000 -0.00000 -0.00000 1.93357 A26 1.90962 0.00000 0.00000 0.00000 0.00000 1.90962 A27 2.09010 -0.00000 0.00000 -0.00000 -0.00000 2.09010 A28 2.11988 0.00000 0.00000 0.00000 0.00000 2.11988 A29 2.06678 0.00000 0.00000 -0.00000 -0.00000 2.06678 A30 2.07883 0.00000 0.00000 -0.00000 -0.00000 2.07883 A31 2.12452 -0.00000 0.00000 0.00000 0.00000 2.12452 A32 2.07836 -0.00000 0.00000 0.00000 0.00000 2.07836 A33 2.06732 -0.00000 0.00000 -0.00000 -0.00000 2.06732 A34 2.08708 0.00000 0.00000 0.00000 0.00000 2.08708 A35 2.12808 0.00000 0.00000 0.00000 0.00000 2.12808 A36 2.05879 0.00000 0.00000 0.00000 0.00000 2.05879 A37 2.07248 -0.00000 0.00000 -0.00000 -0.00000 2.07248 A38 2.15116 -0.00000 0.00000 -0.00000 -0.00000 2.15116 A39 2.10856 -0.00000 0.00000 -0.00000 -0.00000 2.10856 A40 2.05762 -0.00000 0.00000 -0.00000 -0.00000 2.05762 A41 2.10054 -0.00000 0.00000 -0.00000 -0.00000 2.10054 A42 2.12330 0.00000 0.00000 0.00000 0.00000 2.12330 A43 2.23337 -0.00000 0.00000 -0.00000 -0.00000 2.23337 A44 2.04300 0.00000 0.00000 -0.00000 -0.00000 2.04300 A45 2.00659 0.00000 0.00000 0.00000 0.00000 2.00659 A46 1.96694 0.00000 0.00000 0.00000 0.00000 1.96694 A47 2.18576 -0.00000 0.00000 0.00000 0.00000 2.18576 A48 2.12905 -0.00000 0.00000 -0.00000 -0.00000 2.12905 A49 1.95202 0.00000 0.00000 0.00000 0.00000 1.95202 A50 2.09857 -0.00000 0.00000 -0.00000 -0.00000 2.09857 A51 2.23254 -0.00000 0.00000 -0.00000 -0.00000 2.23254 A52 2.00356 -0.00000 0.00000 -0.00000 -0.00000 2.00356 A53 2.09787 0.00000 0.00000 0.00000 0.00000 2.09787 A54 2.18173 -0.00000 0.00000 -0.00000 -0.00000 2.18173 A55 2.12023 -0.00000 0.00000 -0.00000 -0.00000 2.12023 A56 2.08582 0.00000 0.00000 0.00000 0.00000 2.08582 A57 2.07714 0.00000 0.00000 0.00000 0.00000 2.07714 A58 2.10743 -0.00000 0.00000 -0.00000 -0.00000 2.10743 A59 2.10319 -0.00000 0.00000 0.00000 0.00000 2.10319 A60 2.07256 0.00000 0.00000 0.00000 0.00000 2.07256 A61 2.09070 -0.00000 0.00000 -0.00000 -0.00000 2.09070 A62 2.10110 -0.00000 0.00000 -0.00000 -0.00000 2.10110 A63 2.09139 0.00000 0.00000 0.00000 0.00000 2.09139 A64 2.09289 -0.00000 0.00000 0.00000 0.00000 2.09289 A65 2.09407 0.00000 0.00000 -0.00000 -0.00000 2.09407 A66 2.09623 0.00000 0.00000 -0.00000 -0.00000 2.09622 A67 2.09075 -0.00000 0.00000 -0.00000 -0.00000 2.09075 A68 2.09061 0.00000 0.00000 0.00000 0.00000 2.09061 A69 2.10182 -0.00000 0.00000 -0.00000 -0.00000 2.10182 A70 2.10746 -0.00000 0.00000 -0.00000 -0.00000 2.10746 A71 2.07573 0.00000 0.00000 0.00000 0.00000 2.07573 A72 2.09999 0.00000 0.00000 -0.00000 -0.00000 2.09999 A73 3.14126 -0.00000 0.00000 -0.00000 -0.00000 3.14126 A74 3.14174 -0.00000 0.00000 -0.00000 -0.00000 3.14174 D1 -0.01447 -0.00000 0.00000 -0.00000 -0.00000 -0.01447 D2 3.07017 -0.00000 0.00000 -0.00000 -0.00000 3.07017 D3 0.00522 0.00000 0.00000 0.00000 0.00000 0.00523 D4 3.13720 0.00000 0.00000 0.00000 0.00000 3.13720 D5 -2.98115 0.00000 0.00000 0.00000 0.00000 -2.98115 D6 -0.93748 0.00000 0.00000 0.00000 0.00000 -0.93748 D7 1.20868 0.00000 0.00000 0.00000 0.00000 1.20868 D8 0.00343 0.00000 0.00000 0.00000 0.00000 0.00344 D9 3.13479 -0.00000 0.00000 -0.00000 -0.00000 3.13479 D10 -0.01205 0.00000 0.00000 0.00000 0.00000 -0.01205 D11 3.13341 -0.00000 0.00000 -0.00000 -0.00000 3.13341 D12 -0.01347 0.00000 0.00000 0.00000 0.00000 -0.01347 D13 -3.03184 0.00000 0.00000 0.00000 0.00000 -3.03184 D14 0.00622 -0.00000 0.00000 -0.00000 -0.00000 0.00622 D15 -3.12534 -0.00000 0.00000 -0.00000 -0.00000 -3.12534 D16 0.01698 -0.00000 0.00000 -0.00000 -0.00000 0.01698 D17 -3.12826 -0.00000 0.00000 -0.00000 -0.00000 -3.12826 D18 3.02166 -0.00000 0.00000 -0.00000 -0.00000 3.02166 D19 -0.12358 0.00000 0.00000 0.00000 0.00000 -0.12358 D20 1.72419 0.00000 0.00000 0.00000 0.00000 1.72419 D21 -0.39342 0.00000 0.00000 0.00000 0.00000 -0.39342 D22 -2.47298 0.00000 0.00000 0.00000 0.00000 -2.47298 D23 -1.26761 -0.00000 0.00000 -0.00000 -0.00000 -1.26762 D24 2.89796 -0.00000 0.00000 -0.00000 -0.00000 2.89796 D25 0.81841 -0.00000 0.00000 -0.00000 -0.00000 0.81841 D26 0.01989 0.00000 0.00000 0.00000 0.00000 0.01989 D27 -3.06685 0.00000 0.00000 -0.00000 -0.00000 -3.06685 D28 -0.01621 0.00000 0.00000 0.00000 0.00000 -0.01621 D29 3.13160 -0.00000 0.00000 -0.00000 -0.00000 3.13160 D30 1.18788 0.00000 0.00000 0.00000 0.00000 1.18788 D31 -0.88544 0.00000 0.00000 0.00000 0.00000 -0.88544 D32 -2.98528 0.00000 0.00000 0.00000 0.00000 -2.98528 D33 -3.00479 -0.00000 0.00000 0.00000 0.00000 -3.00479 D34 1.20508 -0.00000 0.00000 0.00000 0.00000 1.20508 D35 -0.89476 -0.00000 0.00000 0.00000 0.00000 -0.89476 D36 -0.91333 0.00000 0.00000 0.00000 0.00000 -0.91333 D37 -2.98665 0.00000 0.00000 0.00000 0.00000 -2.98665 D38 1.19669 0.00000 0.00000 0.00000 0.00000 1.19669 D39 -0.08573 -0.00000 0.00000 -0.00000 -0.00000 -0.08573 D40 -3.10386 -0.00000 0.00000 -0.00000 -0.00000 -3.10386 D41 1.90896 -0.00000 0.00000 -0.00000 -0.00000 1.90896 D42 -1.10917 -0.00000 0.00000 -0.00000 -0.00000 -1.10917 D43 -2.25964 -0.00000 0.00000 -0.00000 -0.00000 -2.25964 D44 1.00542 -0.00000 0.00000 -0.00000 -0.00000 1.00541 D45 0.20902 0.00000 0.00000 -0.00000 -0.00000 0.20902 D46 -2.95686 0.00000 0.00000 -0.00000 -0.00000 -2.95686 D47 -1.81651 0.00000 0.00000 -0.00000 -0.00000 -1.81651 D48 1.30079 -0.00000 0.00000 -0.00000 -0.00000 1.30079 D49 2.37329 -0.00000 0.00000 -0.00000 -0.00000 2.37329 D50 -0.79259 -0.00000 0.00000 -0.00000 -0.00000 -0.79259 D51 -3.03945 -0.00000 0.00000 -0.00000 -0.00000 -3.03945 D52 0.04332 -0.00000 0.00000 0.00000 0.00000 0.04332 D53 -0.01758 0.00000 0.00000 -0.00000 -0.00000 -0.01758 D54 3.06519 0.00000 0.00000 0.00000 0.00000 3.06519 D55 -0.00993 -0.00000 0.00000 -0.00000 -0.00000 -0.00993 D56 3.06885 0.00000 0.00000 0.00000 0.00000 3.06885 D57 -3.02966 -0.00000 0.00000 -0.00000 -0.00000 -3.02966 D58 0.04912 0.00000 0.00000 0.00000 0.00000 0.04912 D59 -3.13886 -0.00000 0.00000 -0.00000 -0.00000 -3.13886 D60 -0.03775 0.00000 0.00000 0.00000 0.00000 -0.03775 D61 0.05998 -0.00000 0.00000 -0.00000 -0.00000 0.05998 D62 -3.12210 0.00000 0.00000 -0.00000 -0.00000 -3.12210 D63 -3.12092 0.00000 0.00000 0.00000 0.00000 -3.12092 D64 0.06119 0.00000 0.00000 -0.00000 -0.00000 0.06119 D65 0.06160 -0.00000 0.00000 -0.00000 -0.00000 0.06160 D66 -3.03948 -0.00000 0.00000 -0.00000 -0.00000 -3.03948 D67 -0.02985 0.00000 0.00000 0.00000 0.00000 -0.02985 D68 3.06926 0.00000 0.00000 0.00000 0.00000 3.06926 D69 3.05215 0.00000 0.00000 0.00000 0.00000 3.05215 D70 -0.02510 -0.00000 0.00000 -0.00000 -0.00000 -0.02510 D71 0.03494 -0.00000 0.00000 -0.00000 -0.00000 0.03494 D72 3.11457 0.00000 0.00000 0.00000 0.00000 3.11457 D73 -3.08279 -0.00000 0.00000 -0.00000 -0.00000 -3.08279 D74 -0.00316 0.00000 0.00000 0.00000 0.00000 -0.00316 D75 0.00495 -0.00000 0.00000 -0.00000 -0.00000 0.00495 D76 3.13998 0.00000 0.00000 0.00000 0.00000 3.13998 D77 -3.12612 -0.00000 0.00000 -0.00000 -0.00000 -3.12612 D78 0.00892 0.00000 0.00000 0.00000 0.00000 0.00892 D79 -3.08886 0.00000 0.00000 0.00000 0.00000 -3.08886 D80 0.04998 0.00000 0.00000 0.00000 0.00000 0.04998 D81 0.05963 -0.00000 0.00000 0.00000 0.00000 0.05963 D82 -3.08472 -0.00000 0.00000 0.00000 0.00000 -3.08472 D83 3.14051 0.00000 0.00000 0.00000 0.00000 3.14051 D84 0.00435 0.00000 0.00000 0.00000 0.00000 0.00435 D85 0.00166 0.00000 0.00000 0.00000 0.00000 0.00166 D86 -3.13450 0.00000 0.00000 0.00000 0.00000 -3.13450 D87 -3.14061 -0.00000 0.00000 -0.00000 -0.00000 -3.14061 D88 0.00126 0.00000 0.00000 0.00000 0.00000 0.00126 D89 -0.00170 -0.00000 0.00000 -0.00000 -0.00000 -0.00170 D90 3.14016 0.00000 0.00000 0.00000 0.00000 3.14016 D91 -0.00067 -0.00000 0.00000 -0.00000 -0.00000 -0.00067 D92 -3.14026 0.00000 0.00000 0.00000 0.00000 -3.14026 D93 3.13559 -0.00000 0.00000 -0.00000 -0.00000 3.13559 D94 -0.00400 -0.00000 0.00000 -0.00000 -0.00000 -0.00400 D95 -0.00031 -0.00000 0.00000 -0.00000 -0.00000 -0.00031 D96 -3.14055 -0.00000 0.00000 -0.00000 -0.00000 -3.14055 D97 3.13929 -0.00000 0.00000 -0.00000 -0.00000 3.13929 D98 -0.00095 -0.00000 0.00000 -0.00000 -0.00000 -0.00095 D99 0.00027 0.00000 0.00000 0.00000 0.00000 0.00027 D100 -3.14128 -0.00000 0.00000 -0.00000 -0.00000 -3.14128 D101 3.14051 0.00000 0.00000 0.00000 0.00000 3.14051 D102 -0.00105 -0.00000 0.00000 -0.00000 -0.00000 -0.00105 D103 0.00075 0.00000 0.00000 0.00000 0.00000 0.00075 D104 -3.14112 -0.00000 0.00000 -0.00000 -0.00000 -3.14112 D105 -3.14088 0.00000 0.00000 0.00000 0.00000 -3.14088 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 0.000001 0.000004 YES Predicted change in Energy=-5.419297D-13 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,22) 1.7873 -DE/DX = 0.0 ! ! R2 R(1,23) 1.6909 -DE/DX = 0.0 ! ! R3 R(2,17) 1.3498 -DE/DX = 0.0 ! ! R4 R(3,20) 1.3716 -DE/DX = 0.0 ! ! R5 R(4,5) 0.967 -DE/DX = 0.0 ! ! R6 R(4,14) 1.4169 -DE/DX = 0.0 ! ! R7 R(6,11) 1.3608 -DE/DX = 0.0 ! ! R8 R(6,12) 1.3221 -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) 1.3506 -DE/DX = 0.0 ! ! R12 R(8,13) 1.4428 -DE/DX = 0.0 ! ! R13 R(9,22) 1.3438 -DE/DX = 0.0 ! ! R14 R(9,24) 1.3435 -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) 1.5505 -DE/DX = 0.0 ! ! R19 R(13,42) 1.0884 -DE/DX = 0.0 ! ! R20 R(13,43) 1.0929 -DE/DX = 0.0 ! ! R21 R(14,15) 1.5612 -DE/DX = 0.0 ! ! R22 R(14,21) 1.4767 -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) 1.3966 -DE/DX = 0.0 ! ! R28 R(18,19) 1.3786 -DE/DX = 0.0 ! ! R29 R(18,35) 1.0889 -DE/DX = 0.0 ! ! R30 R(19,20) 1.3686 -DE/DX = 0.0 ! ! R31 R(21,22) 1.3806 -DE/DX = 0.0 ! ! R32 R(21,36) 1.085 -DE/DX = 0.0 ! ! R33 R(23,24) 1.4018 -DE/DX = 0.0 ! ! R34 R(23,37) 1.0816 -DE/DX = 0.0 ! ! R35 R(24,25) 1.4654 -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) 1.404 -DE/DX = 0.0 ! ! R43 R(28,31) 1.4247 -DE/DX = 0.0 ! ! R44 R(29,30) 1.3839 -DE/DX = 0.0 ! ! R45 R(29,40) 1.0846 -DE/DX = 0.0 ! ! R46 R(30,41) 1.0844 -DE/DX = 0.0 ! ! A1 A(22,1,23) 88.7375 -DE/DX = 0.0 ! ! A2 A(5,4,14) 108.5409 -DE/DX = 0.0 ! ! A3 A(11,6,12) 102.1351 -DE/DX = 0.0 ! ! A4 A(8,7,11) 101.6903 -DE/DX = 0.0 ! ! A5 A(7,8,12) 109.7609 -DE/DX = 0.0 ! ! A6 A(7,8,13) 120.5983 -DE/DX = 0.0 ! ! A7 A(12,8,13) 129.1853 -DE/DX = 0.0 ! ! A8 A(22,9,24) 111.9164 -DE/DX = 0.0 ! ! A9 A(6,11,7) 115.8458 -DE/DX = 0.0 ! ! A10 A(6,11,32) 123.0066 -DE/DX = 0.0 ! ! A11 A(7,11,32) 121.1449 -DE/DX = 0.0 ! ! A12 A(6,12,8) 110.5598 -DE/DX = 0.0 ! ! A13 A(6,12,33) 127.106 -DE/DX = 0.0 ! ! A14 A(8,12,33) 122.3339 -DE/DX = 0.0 ! ! A15 A(8,13,14) 111.4226 -DE/DX = 0.0 ! ! A16 A(8,13,42) 107.7978 -DE/DX = 0.0 ! ! A17 A(8,13,43) 109.5394 -DE/DX = 0.0 ! ! A18 A(14,13,42) 110.4407 -DE/DX = 0.0 ! ! A19 A(14,13,43) 108.0662 -DE/DX = 0.0 ! ! A20 A(42,13,43) 109.5631 -DE/DX = 0.0 ! ! A21 A(4,14,13) 104.2431 -DE/DX = 0.0 ! ! A22 A(4,14,15) 111.265 -DE/DX = 0.0 ! ! A23 A(4,14,21) 112.209 -DE/DX = 0.0 ! ! A24 A(13,14,15) 108.7932 -DE/DX = 0.0 ! ! A25 A(13,14,21) 110.7857 -DE/DX = 0.0 ! ! A26 A(15,14,21) 109.4133 -DE/DX = 0.0 ! ! A27 A(14,15,16) 119.754 -DE/DX = 0.0 ! ! A28 A(14,15,20) 121.4602 -DE/DX = 0.0 ! ! A29 A(16,15,20) 118.4179 -DE/DX = 0.0 ! ! A30 A(15,16,17) 119.1083 -DE/DX = 0.0 ! ! A31 A(15,16,34) 121.7259 -DE/DX = 0.0 ! ! A32 A(17,16,34) 119.0815 -DE/DX = 0.0 ! ! A33 A(2,17,16) 118.4485 -DE/DX = 0.0 ! ! A34 A(2,17,18) 119.581 -DE/DX = 0.0 ! ! A35 A(16,17,18) 121.9302 -DE/DX = 0.0 ! ! A36 A(17,18,19) 117.9599 -DE/DX = 0.0 ! ! A37 A(17,18,35) 118.7441 -DE/DX = 0.0 ! ! A38 A(19,18,35) 123.2524 -DE/DX = 0.0 ! ! A39 A(18,19,20) 120.8115 -DE/DX = 0.0 ! ! A40 A(3,20,15) 117.8931 -DE/DX = 0.0 ! ! A41 A(3,20,19) 120.3521 -DE/DX = 0.0 ! ! A42 A(15,20,19) 121.6562 -DE/DX = 0.0 ! ! A43 A(14,21,22) 127.9628 -DE/DX = 0.0 ! ! A44 A(14,21,36) 117.0552 -DE/DX = 0.0 ! ! A45 A(22,21,36) 114.9689 -DE/DX = 0.0 ! ! A46 A(1,22,9) 112.6971 -DE/DX = 0.0 ! ! A47 A(1,22,21) 125.2346 -DE/DX = 0.0 ! ! A48 A(9,22,21) 121.9857 -DE/DX = 0.0 ! ! A49 A(1,23,24) 111.8427 -DE/DX = 0.0 ! ! A50 A(1,23,37) 120.2395 -DE/DX = 0.0 ! ! A51 A(24,23,37) 127.9152 -DE/DX = 0.0 ! ! A52 A(9,24,23) 114.7955 -DE/DX = 0.0 ! ! A53 A(9,24,25) 120.1992 -DE/DX = 0.0 ! ! A54 A(23,24,25) 125.0042 -DE/DX = 0.0 ! ! A55 A(24,25,26) 121.48 -DE/DX = 0.0 ! ! A56 A(24,25,30) 119.5086 -DE/DX = 0.0 ! ! A57 A(26,25,30) 119.0112 -DE/DX = 0.0 ! ! A58 A(25,26,27) 120.7466 -DE/DX = 0.0 ! ! A59 A(25,26,38) 120.5039 -DE/DX = 0.0 ! ! A60 A(27,26,38) 118.7487 -DE/DX = 0.0 ! ! A61 A(26,27,28) 119.7884 -DE/DX = 0.0 ! ! A62 A(26,27,39) 120.3839 -DE/DX = 0.0 ! ! A63 A(28,27,39) 119.8276 -DE/DX = 0.0 ! ! A64 A(27,28,29) 119.9137 -DE/DX = 0.0 ! ! A65 A(27,28,31) 119.9814 -DE/DX = 0.0 ! ! A66 A(29,28,31) 120.1048 -DE/DX = 0.0 ! ! A67 A(28,29,30) 119.7912 -DE/DX = 0.0 ! ! A68 A(28,29,40) 119.7832 -DE/DX = 0.0 ! ! A69 A(30,29,40) 120.4256 -DE/DX = 0.0 ! ! A70 A(25,30,29) 120.7488 -DE/DX = 0.0 ! ! A71 A(25,30,41) 118.9307 -DE/DX = 0.0 ! ! A72 A(29,30,41) 120.3206 -DE/DX = 0.0 ! ! A73 L(10,31,28,39,-1) 179.9812 -DE/DX = 0.0 ! ! A74 L(10,31,28,39,-2) 180.0082 -DE/DX = 0.0 ! ! D1 D(23,1,22,9) -0.829 -DE/DX = 0.0 ! ! D2 D(23,1,22,21) 175.9075 -DE/DX = 0.0 ! ! D3 D(22,1,23,24) 0.2994 -DE/DX = 0.0 ! ! D4 D(22,1,23,37) 179.7485 -DE/DX = 0.0 ! ! D5 D(5,4,14,13) -170.8072 -DE/DX = 0.0 ! ! D6 D(5,4,14,15) -53.7137 -DE/DX = 0.0 ! ! D7 D(5,4,14,21) 69.2521 -DE/DX = 0.0 ! ! D8 D(12,6,11,7) 0.1968 -DE/DX = 0.0 ! ! D9 D(12,6,11,32) 179.6104 -DE/DX = 0.0 ! ! D10 D(11,6,12,8) -0.6905 -DE/DX = 0.0 ! ! D11 D(11,6,12,33) 179.5309 -DE/DX = 0.0 ! ! D12 D(11,7,8,12) -0.7717 -DE/DX = 0.0 ! ! D13 D(11,7,8,13) -173.7117 -DE/DX = 0.0 ! ! D14 D(8,7,11,6) 0.3564 -DE/DX = 0.0 ! ! D15 D(8,7,11,32) -179.069 -DE/DX = 0.0 ! ! D16 D(7,8,12,6) 0.9731 -DE/DX = 0.0 ! ! D17 D(7,8,12,33) -179.236 -DE/DX = 0.0 ! ! D18 D(13,8,12,6) 173.1283 -DE/DX = 0.0 ! ! D19 D(13,8,12,33) -7.0807 -DE/DX = 0.0 ! ! D20 D(7,8,13,14) 98.7886 -DE/DX = 0.0 ! ! D21 D(7,8,13,42) -22.5414 -DE/DX = 0.0 ! ! D22 D(7,8,13,43) -141.6911 -DE/DX = 0.0 ! ! D23 D(12,8,13,14) -72.629 -DE/DX = 0.0 ! ! D24 D(12,8,13,42) 166.041 -DE/DX = 0.0 ! ! D25 D(12,8,13,43) 46.8913 -DE/DX = 0.0 ! ! D26 D(24,9,22,1) 1.1396 -DE/DX = 0.0 ! ! D27 D(24,9,22,21) -175.7178 -DE/DX = 0.0 ! ! D28 D(22,9,24,23) -0.9288 -DE/DX = 0.0 ! ! D29 D(22,9,24,25) 179.4275 -DE/DX = 0.0 ! ! D30 D(8,13,14,4) 68.0605 -DE/DX = 0.0 ! ! D31 D(8,13,14,15) -50.7319 -DE/DX = 0.0 ! ! D32 D(8,13,14,21) -171.0439 -DE/DX = 0.0 ! ! D33 D(42,13,14,4) -172.1617 -DE/DX = 0.0 ! ! D34 D(42,13,14,15) 69.0459 -DE/DX = 0.0 ! ! D35 D(42,13,14,21) -51.2661 -DE/DX = 0.0 ! ! D36 D(43,13,14,4) -52.3302 -DE/DX = 0.0 ! ! D37 D(43,13,14,15) -171.1225 -DE/DX = 0.0 ! ! D38 D(43,13,14,21) 68.5654 -DE/DX = 0.0 ! ! D39 D(4,14,15,16) -4.912 -DE/DX = 0.0 ! ! D40 D(4,14,15,20) -177.8383 -DE/DX = 0.0 ! ! D41 D(13,14,15,16) 109.3756 -DE/DX = 0.0 ! ! D42 D(13,14,15,20) -63.5507 -DE/DX = 0.0 ! ! D43 D(21,14,15,16) -129.4676 -DE/DX = 0.0 ! ! D44 D(21,14,15,20) 57.6061 -DE/DX = 0.0 ! ! D45 D(4,14,21,22) 11.976 -DE/DX = 0.0 ! ! D46 D(4,14,21,36) -169.4155 -DE/DX = 0.0 ! ! D47 D(13,14,21,22) -104.0785 -DE/DX = 0.0 ! ! D48 D(13,14,21,36) 74.5299 -DE/DX = 0.0 ! ! D49 D(15,14,21,22) 135.9795 -DE/DX = 0.0 ! ! D50 D(15,14,21,36) -45.4121 -DE/DX = 0.0 ! ! D51 D(14,15,16,17) -174.1478 -DE/DX = 0.0 ! ! D52 D(14,15,16,34) 2.4822 -DE/DX = 0.0 ! ! D53 D(20,15,16,17) -1.0073 -DE/DX = 0.0 ! ! D54 D(20,15,16,34) 175.6227 -DE/DX = 0.0 ! ! D55 D(14,15,20,3) -0.5688 -DE/DX = 0.0 ! ! D56 D(14,15,20,19) 175.832 -DE/DX = 0.0 ! ! D57 D(16,15,20,3) -173.5867 -DE/DX = 0.0 ! ! D58 D(16,15,20,19) 2.8141 -DE/DX = 0.0 ! ! D59 D(15,16,17,2) -179.8433 -DE/DX = 0.0 ! ! D60 D(15,16,17,18) -2.1628 -DE/DX = 0.0 ! ! D61 D(34,16,17,2) 3.4365 -DE/DX = 0.0 ! ! D62 D(34,16,17,18) -178.883 -DE/DX = 0.0 ! ! D63 D(2,17,18,19) -178.8157 -DE/DX = 0.0 ! ! D64 D(2,17,18,35) 3.5057 -DE/DX = 0.0 ! ! D65 D(16,17,18,19) 3.5294 -DE/DX = 0.0 ! ! D66 D(16,17,18,35) -174.1492 -DE/DX = 0.0 ! ! D67 D(17,18,19,20) -1.7103 -DE/DX = 0.0 ! ! D68 D(35,18,19,20) 175.8557 -DE/DX = 0.0 ! ! D69 D(18,19,20,3) 174.8755 -DE/DX = 0.0 ! ! D70 D(18,19,20,15) -1.438 -DE/DX = 0.0 ! ! D71 D(14,21,22,1) 2.002 -DE/DX = 0.0 ! ! D72 D(14,21,22,9) 178.452 -DE/DX = 0.0 ! ! D73 D(36,21,22,1) -176.6309 -DE/DX = 0.0 ! ! D74 D(36,21,22,9) -0.181 -DE/DX = 0.0 ! ! D75 D(1,23,24,9) 0.2834 -DE/DX = 0.0 ! ! D76 D(1,23,24,25) 179.9075 -DE/DX = 0.0 ! ! D77 D(37,23,24,9) -179.1133 -DE/DX = 0.0 ! ! D78 D(37,23,24,25) 0.5108 -DE/DX = 0.0 ! ! D79 D(9,24,25,26) -176.9785 -DE/DX = 0.0 ! ! D80 D(9,24,25,30) 2.8637 -DE/DX = 0.0 ! ! D81 D(23,24,25,26) 3.4164 -DE/DX = 0.0 ! ! D82 D(23,24,25,30) -176.7415 -DE/DX = 0.0 ! ! D83 D(24,25,26,27) 179.9381 -DE/DX = 0.0 ! ! D84 D(24,25,26,38) 0.2494 -DE/DX = 0.0 ! ! D85 D(30,25,26,27) 0.0952 -DE/DX = 0.0 ! ! D86 D(30,25,26,38) -179.5935 -DE/DX = 0.0 ! ! D87 D(24,25,30,29) -179.9435 -DE/DX = 0.0 ! ! D88 D(24,25,30,41) 0.0721 -DE/DX = 0.0 ! ! D89 D(26,25,30,29) -0.0975 -DE/DX = 0.0 ! ! D90 D(26,25,30,41) 179.9181 -DE/DX = 0.0 ! ! D91 D(25,26,27,28) -0.0382 -DE/DX = 0.0 ! ! D92 D(25,26,27,39) -179.9234 -DE/DX = 0.0 ! ! D93 D(38,26,27,28) 179.6559 -DE/DX = 0.0 ! ! D94 D(38,26,27,39) -0.2293 -DE/DX = 0.0 ! ! D95 D(26,27,28,29) -0.0179 -DE/DX = 0.0 ! ! D96 D(26,27,28,31) -179.9401 -DE/DX = 0.0 ! ! D97 D(39,27,28,29) 179.8679 -DE/DX = 0.0 ! ! D98 D(39,27,28,31) -0.0542 -DE/DX = 0.0 ! ! D99 D(27,28,29,30) 0.0156 -DE/DX = 0.0 ! ! D100 D(27,28,29,40) -179.9822 -DE/DX = 0.0 ! ! D101 D(31,28,29,30) 179.9377 -DE/DX = 0.0 ! ! D102 D(31,28,29,40) -0.0601 -DE/DX = 0.0 ! ! D103 D(28,29,30,25) 0.0427 -DE/DX = 0.0 ! ! D104 D(28,29,30,41) -179.9731 -DE/DX = 0.0 ! ! D105 D(40,29,30,25) -179.9594 -DE/DX = 0.0 ! ! D106 D(40,29,30,41) 0.0248 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.180330 5.356044 7.776279 2 9 0 0.038919 7.366189 1.074192 3 9 0 2.832573 10.168413 4.824941 4 8 0 2.571653 5.935422 5.053350 5 1 0 1.621677 5.755020 5.050573 6 7 0 4.941638 6.171166 1.646380 7 7 0 4.795601 8.216446 2.633660 8 7 0 4.642099 7.222543 3.551861 9 7 0 1.775803 7.736498 8.787856 10 7 0 0.075886 9.100503 16.077805 11 6 0 4.975296 7.525445 1.517576 12 6 0 4.720114 6.020543 2.941023 13 6 0 4.282893 7.530883 4.914777 14 6 0 2.764122 7.335310 5.158257 15 6 0 1.974455 8.100074 4.049696 16 6 0 1.292431 7.382892 3.065002 17 6 0 0.697620 8.072564 2.017111 18 6 0 0.723098 9.466873 1.941703 19 6 0 1.426421 10.153697 2.908194 20 6 0 2.049095 9.487264 3.928565 21 6 0 2.374952 7.854365 6.484772 22 6 0 2.090505 7.134916 7.628221 23 6 0 1.808638 5.511395 9.418536 24 6 0 1.628259 6.851601 9.787965 25 6 0 1.295857 7.313944 11.138235 26 6 0 1.197024 6.420215 12.214935 27 6 0 0.883234 6.873851 13.484927 28 6 0 0.661667 8.242659 13.701387 29 6 0 0.759298 9.145634 12.630746 30 6 0 1.073605 8.680786 11.365682 31 6 0 0.339789 8.714097 15.006766 32 1 0 5.146538 8.023241 0.573018 33 1 0 4.613209 5.090526 3.480023 34 1 0 1.260761 6.300169 3.067927 35 1 0 0.159083 9.958904 1.150841 36 1 0 2.321293 8.932211 6.596626 37 1 0 1.727355 4.632831 10.044094 38 1 0 1.370512 5.359170 12.067770 39 1 0 0.809573 6.177924 14.313287 40 1 0 0.587920 10.203112 12.800487 41 1 0 1.151663 9.370702 10.532664 42 1 0 4.569199 8.562852 5.108945 43 1 0 4.823341 6.867102 5.594347 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.317397 0.000000 3 F 5.682843 5.452071 0.000000 4 O 2.811255 4.929050 4.247171 0.000000 5 H 2.810827 4.573029 4.582054 0.966958 0.000000 6 N 6.772363 5.078596 5.525341 4.156904 4.773243 7 N 6.439571 5.077489 3.530633 4.000489 4.687630 8 N 5.233530 5.229602 3.684192 2.863197 3.677324 9 N 2.617917 7.915460 4.768193 4.221822 4.232883 10 N 9.346924 15.103563 11.634719 11.738194 11.626761 11 C 7.189541 4.958807 4.745020 4.561510 5.182976 12 C 5.501978 5.216264 4.931205 3.014142 3.757794 13 C 4.163999 5.726127 3.011322 2.343723 3.202218 14 C 3.333518 4.909916 2.853464 1.416946 1.952971 15 C 4.632440 3.624709 2.369683 2.459611 2.574002 16 C 5.205056 2.352636 3.637107 2.772203 2.588603 17 C 6.538037 1.349796 4.102989 4.159102 3.927695 18 C 7.284553 2.373510 3.640756 5.056743 4.924467 19 C 6.876344 3.613713 2.377267 4.868993 4.896557 20 C 5.647043 4.084999 1.371602 3.762152 3.920616 21 C 2.819127 5.913522 2.884315 2.402083 2.651717 22 C 1.787282 6.871520 4.196563 2.881015 2.961112 23 C 1.690946 8.729275 6.620980 4.451611 4.378745 24 C 2.566779 8.872466 6.089599 4.913853 4.862655 25 C 3.989789 10.142366 7.096983 6.368187 6.292538 26 C 4.669156 11.240651 8.446065 7.308415 7.207697 27 C 6.047716 12.449162 9.468337 8.650023 8.540224 28 C 6.763563 12.672887 9.338771 9.152045 9.052433 29 C 6.320299 11.714918 8.140954 8.426566 8.348592 30 C 5.016230 10.426577 6.934572 7.044622 6.981482 31 C 8.181935 14.000858 10.582938 10.572263 10.465427 32 H 8.234033 5.174037 5.294814 5.573365 6.133349 33 H 4.944412 5.647194 5.546567 2.712408 3.443463 34 H 4.889330 2.569879 4.530011 2.406945 2.087662 35 H 8.316742 2.596630 4.548676 6.102334 5.917748 36 H 3.768345 6.177292 2.220016 3.380107 3.601984 37 H 2.423058 9.527917 7.687895 5.226577 5.119153 38 H 4.367232 11.254334 8.816179 7.139811 7.032840 39 H 6.729558 13.314636 10.490245 9.429219 9.307859 40 H 7.160482 12.077067 8.285469 9.064574 8.995296 41 H 4.977277 9.732367 6.003324 6.621208 6.583873 42 H 4.806765 6.183419 2.382090 3.301010 4.071267 43 H 3.745615 6.600878 3.931132 2.496158 3.432647 6 7 8 9 10 6 N 0.000000 7 N 2.275790 0.000000 8 N 2.196810 1.361800 0.000000 9 N 7.967023 6.871947 5.991281 0.000000 10 N 15.508790 14.275934 13.463889 7.608783 0.000000 11 C 1.360807 1.324922 2.083527 7.945960 15.442969 12 C 1.322067 2.218594 1.350560 6.767490 14.269900 13 C 3.600721 2.436465 1.442790 4.618281 12.032282 14 C 4.293028 3.358109 2.473868 3.783082 11.383279 15 C 4.277943 3.158729 2.852056 4.756239 12.218053 16 C 4.098473 3.626716 3.388660 5.754107 13.181927 17 C 4.665238 4.146599 4.317049 6.864285 14.111922 18 C 5.361435 4.315976 4.794600 7.139481 14.155652 19 C 5.459806 3.896111 4.398472 6.366738 13.280505 20 C 4.956983 3.291664 3.463313 5.172289 12.314510 21 C 5.729840 4.563081 3.760468 2.382660 9.943080 22 C 6.696282 5.782118 4.809888 1.343760 8.906048 23 C 8.405795 7.891374 6.736052 2.312989 7.760798 24 C 8.816285 7.942225 6.936125 1.343514 6.857806 25 C 10.231959 9.240699 8.292091 2.435812 5.392538 26 C 11.215102 10.391200 9.357410 3.716511 4.833493 27 C 12.534577 11.612889 10.626216 4.858325 3.511809 28 C 12.958874 11.814596 10.949765 5.063623 2.593530 29 C 12.124179 10.821130 10.059849 4.217434 3.514442 30 C 10.757542 9.503530 8.713003 2.833716 4.834843 31 C 14.357696 13.160383 12.326778 6.456987 1.168793 32 H 2.150412 2.099222 3.125553 8.884123 16.348408 33 H 2.153578 3.243605 2.133423 6.574582 13.977529 34 H 3.947948 4.044230 3.538137 5.919957 13.360491 35 H 6.120895 5.170320 5.774946 8.116457 14.951857 36 H 6.244559 4.726481 4.192816 2.555147 9.744892 37 H 9.122483 8.784700 7.573073 3.348616 7.687205 38 H 11.046160 10.435406 9.311077 4.071091 5.635069 39 H 13.323834 12.508305 11.471172 5.821782 3.491889 40 H 12.634301 11.181046 10.528877 4.857619 3.495531 41 H 10.176786 8.775241 8.095019 2.470734 5.654988 42 H 4.224717 2.509640 2.055786 4.692580 11.865699 43 H 4.010582 3.253793 2.081090 4.499093 11.723024 11 12 13 14 15 11 C 0.000000 12 C 2.087115 0.000000 13 C 3.467049 2.523488 0.000000 14 C 4.263802 3.235838 1.550547 0.000000 15 C 3.968234 3.618321 2.530065 1.561200 0.000000 16 C 3.997293 3.690580 3.519436 2.559269 1.396112 17 C 4.341358 4.609215 4.641559 3.831550 2.400515 18 C 4.693636 5.371403 5.025869 4.365267 2.806719 19 C 4.629907 5.285116 4.366344 3.846496 2.412620 20 C 4.268988 4.486394 3.128880 2.579595 1.394467 21 C 5.616317 4.628265 2.491939 1.476655 2.479992 22 C 6.768642 5.488761 3.510859 2.568003 3.708212 23 C 8.746959 7.119978 5.521242 4.731764 5.962650 24 C 8.947406 7.558494 5.590749 4.791488 5.882709 25 C 10.302432 8.977344 6.906582 6.157629 7.164208 26 C 11.398700 9.928612 8.003029 7.286281 8.372422 27 C 12.664401 11.252719 9.243206 8.548925 9.576950 28 C 12.944769 11.712993 9.530184 8.844697 9.741605 29 C 11.995924 10.924513 8.634773 7.945733 8.729502 30 C 10.655665 9.557656 7.296299 6.572691 7.394079 31 C 14.312899 13.115816 10.899372 10.235799 11.095339 32 H 1.081349 3.130509 4.454119 5.212828 4.706943 33 H 3.148196 1.080223 2.850083 3.357775 4.042887 34 H 4.207453 3.472956 3.749505 2.775084 2.170919 35 H 5.408524 6.286370 6.088375 5.452418 3.892838 36 H 5.900804 5.253150 2.939424 2.194332 2.701777 37 H 9.571721 7.831728 6.421789 5.678880 6.929331 38 H 11.357545 9.744473 8.022693 7.320427 8.495105 39 H 13.524027 12.026865 10.110710 9.432623 10.506803 40 H 12.398511 11.479457 9.109229 8.447711 9.106129 41 H 9.964786 9.032741 6.689558 5.968843 6.657353 42 H 3.760195 3.344547 1.088409 2.183482 2.840575 43 H 4.132381 2.787013 1.092934 2.156334 3.467321 16 17 18 19 20 16 C 0.000000 17 C 1.388353 0.000000 18 C 2.434937 1.396579 0.000000 19 C 2.778471 2.378296 1.378584 0.000000 20 C 2.397219 2.735237 2.388787 1.368581 0.000000 21 C 3.617867 4.777138 5.095908 4.356437 3.050694 22 C 4.639114 5.856951 6.296372 5.642047 4.384370 23 C 6.643521 7.910439 8.528026 8.005099 6.782708 24 C 6.752280 7.921049 8.320023 7.633861 6.438663 25 C 8.073528 9.172148 9.462524 8.707171 7.567696 26 C 9.200930 10.342886 10.725951 10.030301 8.876752 27 C 10.440374 11.531790 11.831966 11.086917 9.975631 28 C 10.689702 11.685569 11.823393 10.987717 9.948972 29 C 9.741403 10.667921 10.693930 9.797411 8.803876 30 C 8.404386 9.375878 9.463200 8.592034 7.544050 31 C 12.053438 13.010410 13.092344 12.232280 11.235927 32 H 4.634023 4.677682 4.850175 4.881717 4.795541 33 H 4.056446 5.134638 6.054074 6.009851 5.109518 34 H 1.083190 2.136054 3.403745 3.860393 3.394074 35 H 3.403576 2.144464 1.088885 2.175403 3.392690 36 H 3.991405 4.934295 4.950595 3.987149 2.738745 37 H 7.513968 8.793440 9.488163 9.027269 7.814648 38 H 9.227751 10.432212 10.946671 10.338687 9.151409 39 H 11.322942 12.441791 12.801592 12.093942 10.969530 40 H 10.160199 10.992383 10.884554 9.927890 9.019893 41 H 7.728983 8.625889 8.602181 7.669492 6.665815 42 H 4.038220 4.978850 5.063711 4.153450 2.932364 43 H 4.373894 5.592078 6.075575 5.436560 4.163714 21 22 23 24 25 21 C 0.000000 22 C 1.380577 0.000000 23 C 3.796998 2.433208 0.000000 24 C 3.531880 2.226754 1.401844 0.000000 25 C 4.807413 3.603293 2.543520 1.465429 0.000000 26 C 6.023211 4.727267 3.003311 2.502447 1.402783 27 C 7.224182 5.985538 4.387277 3.771351 2.422995 28 C 7.427358 6.336562 5.207510 4.264295 2.799010 29 C 6.484652 5.553409 4.962570 3.754875 2.422926 30 C 5.118570 4.170421 3.791661 2.478457 1.403348 31 C 8.803716 7.746080 6.606295 5.689019 4.223746 32 H 6.531389 7.739790 9.782338 9.933090 11.267416 33 H 4.655869 5.267932 6.580933 7.197322 8.636934 34 H 3.915581 4.709730 6.422816 6.752632 8.133809 35 H 6.147356 7.325418 9.531850 9.295898 10.394042 36 H 1.084962 2.085118 4.464076 3.872193 4.929150 37 H 4.844217 3.496963 1.081575 2.235701 2.927747 38 H 6.197158 4.835418 2.689530 2.737023 2.165814 39 H 8.157605 6.873626 5.039939 4.647863 3.407047 40 H 6.971252 6.198704 5.911003 4.624957 3.407572 41 H 4.492343 3.783642 4.070276 2.669755 2.148898 42 H 2.685065 3.811781 5.958579 5.785390 6.973298 43 H 2.786064 3.417127 5.054779 5.272117 6.586160 26 27 28 29 30 26 C 0.000000 27 C 1.384605 0.000000 28 C 2.411938 1.403418 0.000000 29 C 2.791489 2.430223 1.403983 0.000000 30 C 2.417983 2.791497 2.411880 1.383929 0.000000 31 C 3.713633 2.449047 1.424737 2.451058 3.714444 32 H 12.397685 13.646035 13.875024 12.880079 11.554339 33 H 9.472965 10.825482 11.402934 10.725309 9.359614 34 H 9.148017 10.439614 10.826017 9.989776 8.634529 35 H 11.662496 12.734663 12.677314 11.524317 10.335033 36 H 6.256157 7.331681 7.328538 6.236664 4.935973 37 H 2.861563 4.192141 5.248080 5.290869 4.308123 38 H 1.085160 2.130735 3.389052 3.876575 3.407963 39 H 2.147535 1.084399 2.158571 3.411858 3.875875 40 H 3.876104 3.411692 2.158804 1.084639 2.147564 41 H 3.396684 3.875845 3.399027 2.146288 1.084434 42 H 8.152150 9.305705 9.444649 8.451773 7.167973 43 H 7.561882 8.819623 9.216061 8.439138 7.117463 31 32 33 34 35 31 C 0.000000 32 H 15.228763 0.000000 33 H 12.816325 4.163645 0.000000 34 H 12.215200 4.928774 3.587752 0.000000 35 H 13.912903 5.381020 6.997531 4.274957 0.000000 36 H 8.643170 6.715065 5.452031 4.528144 5.948599 37 H 6.573446 10.624828 7.185030 7.187811 10.484106 38 H 4.577731 12.388905 9.183499 9.049569 11.908168 39 H 2.670914 14.526165 11.532983 11.255072 13.710177 40 H 2.673275 13.230414 11.367169 10.507540 11.660095 41 H 4.594330 10.815231 8.946616 8.072321 9.452502 42 H 10.764648 4.604252 3.835672 4.497916 6.088077 43 H 10.588072 5.162835 2.769611 4.404110 7.145579 36 37 38 39 40 36 H 0.000000 37 H 5.542785 0.000000 38 H 6.603334 2.179489 0.000000 39 H 8.331762 4.632025 2.455068 0.000000 40 H 6.565643 6.318548 4.961159 4.305790 0.000000 41 H 4.129491 4.797660 4.300794 4.960239 2.480673 42 H 2.720791 6.919309 8.301833 10.224607 8.814809 43 H 3.395510 5.863219 7.490066 9.623160 8.999789 41 42 43 41 H 0.000000 42 H 6.461339 0.000000 43 H 6.643508 1.782070 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): 0.3451356 0.0570198 0.0542901 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -88.60677 -24.52981 -24.52721 -19.02864 -14.28553 Alpha occ. eigenvalues -- -14.21984 -14.21973 -14.20149 -14.18894 -10.17570 Alpha occ. eigenvalues -- -10.15861 -10.15211 -10.14515 -10.13980 -10.13251 Alpha occ. eigenvalues -- -10.13115 -10.12877 -10.12184 -10.11734 -10.11680 Alpha occ. eigenvalues -- -10.11145 -10.10900 -10.09988 -10.09947 -10.09859 Alpha occ. eigenvalues -- -10.09550 -10.09041 -10.07961 -10.07526 -10.05744 Alpha occ. eigenvalues -- -7.95985 -5.87120 -5.86706 -5.86363 -1.20248 Alpha occ. eigenvalues -- -1.19491 -1.05148 -1.04150 -0.95943 -0.88033 Alpha occ. eigenvalues -- -0.87752 -0.85180 -0.83813 -0.81703 -0.80024 Alpha occ. eigenvalues -- -0.79834 -0.77434 -0.74261 -0.74104 -0.71684 Alpha occ. eigenvalues -- -0.70972 -0.68517 -0.63944 -0.62680 -0.60135 Alpha occ. eigenvalues -- -0.59713 -0.58323 -0.57760 -0.56767 -0.55855 Alpha occ. eigenvalues -- -0.54520 -0.53356 -0.51527 -0.51010 -0.49971 Alpha occ. eigenvalues -- -0.49203 -0.47925 -0.46788 -0.46234 -0.45895 Alpha occ. eigenvalues -- -0.44572 -0.43492 -0.42686 -0.42529 -0.42013 Alpha occ. eigenvalues -- -0.41758 -0.40953 -0.40725 -0.40207 -0.39709 Alpha occ. eigenvalues -- -0.39132 -0.39081 -0.38640 -0.38249 -0.38007 Alpha occ. eigenvalues -- -0.37250 -0.35607 -0.35232 -0.34073 -0.33894 Alpha occ. eigenvalues -- -0.33653 -0.33491 -0.32616 -0.31894 -0.31256 Alpha occ. eigenvalues -- -0.30504 -0.29997 -0.29473 -0.28494 -0.27558 Alpha occ. eigenvalues -- -0.27248 -0.26011 -0.25266 -0.24937 -0.24081 Alpha occ. eigenvalues -- -0.23850 -0.21457 -0.17931 Alpha virt. eigenvalues -- -0.16887 -0.09846 -0.05326 -0.04255 -0.03096 Alpha virt. eigenvalues -- -0.02478 -0.01576 -0.01456 -0.00228 0.00476 Alpha virt. eigenvalues -- 0.01850 0.04696 0.06819 0.06998 0.08261 Alpha virt. eigenvalues -- 0.08740 0.10189 0.10472 0.10799 0.11786 Alpha virt. eigenvalues -- 0.12921 0.13151 0.13258 0.13533 0.14095 Alpha virt. eigenvalues -- 0.14850 0.15403 0.15728 0.16504 0.16703 Alpha virt. eigenvalues -- 0.17750 0.18186 0.19075 0.19600 0.20286 Alpha virt. eigenvalues -- 0.21242 0.21595 0.23015 0.23640 0.23937 Alpha virt. eigenvalues -- 0.25101 0.27181 0.27552 0.28122 0.28346 Alpha virt. eigenvalues -- 0.30672 0.31097 0.32265 0.33538 0.34255 Alpha virt. eigenvalues -- 0.35101 0.36318 0.36774 0.37816 0.38602 Alpha virt. eigenvalues -- 0.38952 0.39991 0.42656 0.44034 0.44941 Alpha virt. eigenvalues -- 0.45968 0.47130 0.47691 0.48429 0.48799 Alpha virt. eigenvalues -- 0.49218 0.50274 0.50933 0.51769 0.52003 Alpha virt. eigenvalues -- 0.52598 0.53105 0.53154 0.53548 0.54234 Alpha virt. eigenvalues -- 0.54583 0.54992 0.55490 0.56411 0.56495 Alpha virt. eigenvalues -- 0.57182 0.57647 0.57843 0.58359 0.58836 Alpha virt. eigenvalues -- 0.59329 0.59601 0.60091 0.60544 0.61022 Alpha virt. eigenvalues -- 0.62130 0.62586 0.63136 0.64016 0.64299 Alpha virt. eigenvalues -- 0.64614 0.64715 0.65312 0.65531 0.65872 Alpha virt. eigenvalues -- 0.68930 0.69087 0.69324 0.69686 0.70799 Alpha virt. eigenvalues -- 0.70973 0.71223 0.72231 0.73262 0.74146 Alpha virt. eigenvalues -- 0.74492 0.75050 0.75424 0.75911 0.76386 Alpha virt. eigenvalues -- 0.76827 0.77301 0.77705 0.77949 0.79139 Alpha virt. eigenvalues -- 0.79895 0.80575 0.81095 0.81419 0.82266 Alpha virt. eigenvalues -- 0.82691 0.82794 0.83688 0.84077 0.84516 Alpha virt. eigenvalues -- 0.84964 0.85699 0.86291 0.86527 0.86881 Alpha virt. eigenvalues -- 0.87595 0.88595 0.89067 0.89653 0.90868 Alpha virt. eigenvalues -- 0.91224 0.91712 0.92582 0.93855 0.95223 Alpha virt. eigenvalues -- 0.96735 0.97042 0.98290 0.98983 1.00473 Alpha virt. eigenvalues -- 1.00979 1.01932 1.03325 1.04443 1.05740 Alpha virt. eigenvalues -- 1.06812 1.08413 1.09716 1.10160 1.12124 Alpha virt. eigenvalues -- 1.12850 1.14259 1.15106 1.15986 1.16859 Alpha virt. eigenvalues -- 1.18299 1.19335 1.19584 1.20550 1.21238 Alpha virt. eigenvalues -- 1.21627 1.22766 1.23260 1.24089 1.25734 Alpha virt. eigenvalues -- 1.26847 1.27205 1.27706 1.28247 1.29613 Alpha virt. eigenvalues -- 1.30083 1.31721 1.32462 1.32857 1.33040 Alpha virt. eigenvalues -- 1.33168 1.33577 1.35374 1.35619 1.36076 Alpha virt. eigenvalues -- 1.36557 1.37615 1.38914 1.39591 1.39935 Alpha virt. eigenvalues -- 1.40860 1.43160 1.43886 1.44622 1.45202 Alpha virt. eigenvalues -- 1.46700 1.46930 1.47531 1.48822 1.49538 Alpha virt. eigenvalues -- 1.50336 1.51462 1.53104 1.53598 1.55586 Alpha virt. eigenvalues -- 1.56506 1.58078 1.60769 1.61404 1.63419 Alpha virt. eigenvalues -- 1.65668 1.66930 1.67896 1.68064 1.71108 Alpha virt. eigenvalues -- 1.71476 1.72363 1.73969 1.74565 1.74798 Alpha virt. eigenvalues -- 1.75480 1.76774 1.77470 1.78169 1.79017 Alpha virt. eigenvalues -- 1.79433 1.80829 1.81482 1.82298 1.83005 Alpha virt. eigenvalues -- 1.83511 1.85368 1.85527 1.85805 1.86702 Alpha virt. eigenvalues -- 1.87521 1.87871 1.89195 1.90256 1.90603 Alpha virt. eigenvalues -- 1.91143 1.91237 1.91836 1.93094 1.93722 Alpha virt. eigenvalues -- 1.94872 1.95817 1.96047 1.96490 1.96976 Alpha virt. eigenvalues -- 1.99205 1.99347 2.00617 2.01097 2.01672 Alpha virt. eigenvalues -- 2.02940 2.04283 2.05053 2.05092 2.06440 Alpha virt. eigenvalues -- 2.07067 2.07315 2.08937 2.09961 2.10582 Alpha virt. eigenvalues -- 2.11595 2.13158 2.13630 2.15244 2.16206 Alpha virt. eigenvalues -- 2.17661 2.19647 2.21868 2.23006 2.23584 Alpha virt. eigenvalues -- 2.24151 2.25566 2.25758 2.27513 2.28194 Alpha virt. eigenvalues -- 2.28739 2.29997 2.30531 2.31187 2.31763 Alpha virt. eigenvalues -- 2.32372 2.33164 2.35139 2.36527 2.37535 Alpha virt. eigenvalues -- 2.38059 2.39067 2.40100 2.40307 2.40757 Alpha virt. eigenvalues -- 2.41584 2.44328 2.45076 2.45667 2.46702 Alpha virt. eigenvalues -- 2.47697 2.48195 2.48903 2.49368 2.51189 Alpha virt. eigenvalues -- 2.51846 2.52991 2.53714 2.54145 2.55151 Alpha virt. eigenvalues -- 2.56359 2.57525 2.57813 2.61097 2.61441 Alpha virt. eigenvalues -- 2.61641 2.62835 2.63216 2.64140 2.64700 Alpha virt. eigenvalues -- 2.65360 2.65845 2.66074 2.67845 2.68259 Alpha virt. eigenvalues -- 2.69343 2.69551 2.71421 2.72759 2.73403 Alpha virt. eigenvalues -- 2.74192 2.77072 2.78609 2.80326 2.81099 Alpha virt. eigenvalues -- 2.83050 2.83393 2.85052 2.85602 2.86618 Alpha virt. eigenvalues -- 2.88028 2.91004 2.92483 2.93792 2.96712 Alpha virt. eigenvalues -- 2.97922 2.99737 3.01447 3.02657 3.07344 Alpha virt. eigenvalues -- 3.10269 3.10568 3.11446 3.12406 3.16982 Alpha virt. eigenvalues -- 3.18917 3.21154 3.22117 3.24295 3.26572 Alpha virt. eigenvalues -- 3.30333 3.30606 3.35403 3.37950 3.40237 Alpha virt. eigenvalues -- 3.44987 3.45175 3.45932 3.47690 3.48699 Alpha virt. eigenvalues -- 3.49220 3.53983 3.55120 3.57106 3.70898 Alpha virt. eigenvalues -- 3.85569 3.89335 4.01326 4.11764 4.12891 Alpha virt. eigenvalues -- 4.13701 4.17049 4.18641 4.20253 4.22280 Alpha virt. eigenvalues -- 4.23113 4.25807 4.26606 4.30096 4.32638 Alpha virt. eigenvalues -- 4.36547 4.39796 4.42048 4.46262 4.49771 Alpha virt. eigenvalues -- 4.50568 4.51111 4.55525 4.61141 4.71061 Alpha virt. eigenvalues -- 4.73591 4.78705 4.87395 4.99378 5.26010 Alpha virt. eigenvalues -- 5.54417 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 15.288134 -0.000000 -0.000004 0.018452 -0.003607 0.000000 2 F -0.000000 9.156778 0.000000 0.000000 0.000001 0.000000 3 F -0.000004 0.000000 9.187074 0.000010 0.000002 -0.000000 4 O 0.018452 0.000000 0.000010 8.254804 0.286680 -0.000066 5 H -0.003607 0.000001 0.000002 0.286680 0.371712 0.000004 6 N 0.000000 0.000000 -0.000000 -0.000066 0.000004 6.792419 7 N 0.000000 0.000000 -0.000062 0.000113 -0.000001 -0.068772 8 N -0.000034 -0.000000 -0.000418 -0.000720 -0.000188 -0.082401 9 N -0.069369 -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 0.442789 12 C 0.000008 -0.000000 -0.000011 0.003120 -0.000261 0.500451 13 C -0.000342 0.000000 -0.001426 -0.068525 0.007948 0.005597 14 C -0.001131 -0.000022 -0.002600 0.184278 -0.017698 -0.000032 15 C 0.000637 0.003891 -0.055091 -0.036559 -0.005043 -0.000080 16 C 0.000007 -0.036251 0.002234 -0.001988 0.001893 -0.000368 17 C -0.000004 0.246031 0.000093 0.000911 0.000036 -0.000041 18 C 0.000000 -0.039101 0.002051 -0.000004 -0.000024 -0.000001 19 C -0.000001 0.003946 -0.036636 -0.000096 0.000019 0.000004 20 C -0.000043 0.000043 0.223797 0.002168 0.000249 0.000021 21 C -0.071045 0.000000 -0.001257 -0.050970 -0.004370 -0.000001 22 C 0.245081 0.000000 0.000801 -0.006798 0.001237 0.000000 23 C 0.299793 0.000000 0.000000 0.000571 -0.000115 0.000000 24 C -0.074932 0.000000 -0.000000 0.000022 -0.000001 -0.000000 25 C 0.001570 0.000000 0.000000 0.000000 0.000000 0.000000 26 C 0.000133 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 0.000106 -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 -0.039505 33 H 0.000031 0.000000 0.000000 0.003096 -0.000114 -0.027476 34 H -0.000005 -0.001121 -0.000018 0.008633 -0.001438 0.000046 35 H -0.000000 -0.000102 -0.000012 -0.000000 0.000000 0.000000 36 H 0.004015 -0.000000 0.014941 0.002604 0.000015 -0.000000 37 H -0.028398 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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-0.008119 -0.000144 -0.000129 -0.008795 0.000000 25 C -0.003332 -0.034970 0.001444 0.001538 -0.035884 0.000000 26 C 0.001493 0.371674 -0.024371 0.000423 0.003523 0.000000 27 C 0.000081 -0.025908 0.376204 0.003247 0.000469 -0.000000 28 C -0.000000 0.002374 -0.035361 -0.036074 0.002449 0.000000 29 C 0.000000 0.000539 0.003149 0.376615 -0.029995 -0.000000 30 C -0.000167 0.003651 0.000493 -0.024287 0.376246 0.000000 31 C 0.000000 -0.000171 -0.003424 -0.003599 -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 -0.000041 37 H 0.438859 0.000622 0.000001 0.000000 -0.000005 0.000000 38 H 0.000622 0.527451 -0.003661 0.000016 -0.000139 0.000000 39 H 0.000001 -0.003661 0.494482 -0.000132 0.000016 0.000000 40 H 0.000000 0.000016 -0.000132 0.495134 -0.003436 0.000000 41 H -0.000005 -0.000139 0.000016 -0.003436 0.502313 0.000000 42 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.490829 43 H 0.000000 -0.000000 0.000000 -0.000000 -0.000000 -0.018420 43 1 S 0.000674 2 F -0.000000 3 F 0.000138 4 O -0.001537 5 H -0.000195 6 N 0.000078 7 N 0.002493 8 N -0.035836 9 N -0.000021 10 N 0.000000 11 C -0.000246 12 C -0.001440 13 C 0.390275 14 C -0.039383 15 C 0.005359 16 C 0.000022 17 C -0.000001 18 C -0.000000 19 C -0.000001 20 C 0.000030 21 C -0.002755 22 C 0.001089 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 0.000533 34 H -0.000010 35 H -0.000000 36 H 0.000124 37 H 0.000000 38 H -0.000000 39 H 0.000000 40 H -0.000000 41 H -0.000000 42 H -0.018420 43 H 0.509579 Mulliken charges: 1 1 S 0.390185 2 F -0.334090 3 F -0.343343 4 O -0.601122 5 H 0.363442 6 N -0.522488 7 N -0.300106 8 N -0.273270 9 N -0.512495 10 N -0.522002 11 C 0.190565 12 C 0.263887 13 C -0.082936 14 C 0.234954 15 C -0.013585 16 C -0.247432 17 C 0.414533 18 C -0.246648 19 C -0.182531 20 C 0.356593 21 C -0.123268 22 C 0.076342 23 C -0.379727 24 C 0.318781 25 C 0.065428 26 C -0.158694 27 C -0.136858 28 C 0.064089 29 C -0.131114 30 C -0.145937 31 C 0.277758 32 H 0.173194 33 H 0.198813 34 H 0.160163 35 H 0.164475 36 H 0.207740 37 H 0.230129 38 H 0.163030 39 H 0.190589 40 H 0.189991 41 H 0.179873 42 H 0.193639 43 H 0.189450 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 0.390185 2 F -0.334090 3 F -0.343343 4 O -0.237680 6 N -0.522488 7 N -0.300106 8 N -0.273270 9 N -0.512495 10 N -0.522002 11 C 0.363759 12 C 0.462701 13 C 0.300153 14 C 0.234954 15 C -0.013585 16 C -0.087269 17 C 0.414533 18 C -0.082172 19 C -0.182531 20 C 0.356593 21 C 0.084472 22 C 0.076342 23 C -0.149598 24 C 0.318781 25 C 0.065428 26 C 0.004336 27 C 0.053731 28 C 0.064089 29 C 0.058877 30 C 0.033936 31 C 0.277758 Electronic spatial extent (au): = 102078.6364 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0792 Y= -8.5292 Z= 5.2877 Tot= 10.0356 Quadrupole moment (field-independent basis, Debye-Ang): XX= -182.6688 YY= -302.5090 ZZ= -197.0944 XY= -12.3322 XZ= 33.8740 YZ= -39.6583 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 44.7552 YY= -75.0850 ZZ= 30.3297 XY= -12.3322 XZ= 33.8740 YZ= -39.6583 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -1150.5785 YYY= -5484.9742 ZZZ= -5382.2981 XYY= -564.2008 XXY= -1402.6096 XXZ= -1154.7085 XZZ= 19.8452 YZZ= -2388.4583 YYZ= -2029.6030 XYZ= 155.5359 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -7394.3717 YYYY= -78963.5740 ZZZZ= -114802.0424 XXXY= -8424.6411 XXXZ= -5585.9514 YYYX= -10579.3804 YYYZ= -37510.0371 ZZZX= -1645.6424 ZZZY= -53095.3668 XXYY= -12394.7504 XXZZ= -12440.5209 YYZZ= -36137.5463 XXYZ= -9022.4613 YYXZ= -1361.6754 ZZXY= -485.1874 N-N= 2.809497262589D+03 E-N=-9.726647676186D+03 KE= 1.743366756362D+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=n-octanol)\\gaussian input\\0,1\S,2.1803297 224,5.356043881,7.7762785887\F,0.0389192017,7.3661894209,1.0741916361\ F,2.8325725881,10.1684129022,4.8249413105\O,2.5716531753,5.9354222132, 5.0533500552\H,1.6216770963,5.7550197148,5.0505727281\N,4.9416383074,6 .1711659584,1.6463800084\N,4.7956009589,8.2164459469,2.6336598615\N,4. 6420989041,7.2225431764,3.5518608195\N,1.7758028943,7.7364975275,8.787 8559553\N,0.0758859588,9.1005030905,16.0778047593\C,4.97529639,7.52544 47615,1.5175756173\C,4.7201143411,6.0205431396,2.9410234225\C,4.282892 6206,7.5308831634,4.9147767618\C,2.7641219565,7.3353102883,5.158257338 4\C,1.9744549826,8.1000740969,4.049696469\C,1.2924309586,7.3828924278, 3.0650020111\C,0.69761996,8.0725643371,2.0171105733\C,0.7230982356,9.4 668733424,1.9417033038\C,1.4264211905,10.1536968368,2.9081937411\C,2.0 490952154,9.4872637176,3.9285653474\C,2.3749523889,7.8543651344,6.4847 716932\C,2.0905050183,7.1349163847,7.6282207701\C,1.8086383954,5.51139 48102,9.4185358598\C,1.6282585228,6.8516005452,9.7879648956\C,1.295856 6,7.3139438681,11.1382350844\C,1.1970238748,6.4202153204,12.2149348647 \C,0.883234268,6.8738513022,13.4849273629\C,0.66166651,8.2426587466,13 .7013866199\C,0.7592982186,9.1456340171,12.6307456137\C,1.0736049961,8 .6807857729,11.3656818716\C,0.3397889201,8.7140968797,15.0067663969\H, 5.1465378422,8.0232409329,0.5730175644\H,4.6132088975,5.09052553,3.480 0233266\H,1.2607610822,6.3001691105,3.0679271315\H,0.1590829034,9.9589 044417,1.1508408435\H,2.3212926016,8.9322111972,6.5966261263\H,1.72735 48341,4.6328308335,10.0440937647\H,1.3705124449,5.3591702514,12.067770 1705\H,0.8095734311,6.1779242632,14.3132874752\H,0.5879204807,10.20311 1756,12.8004874556\H,1.1516630698,9.3707016282,10.5326636222\H,4.56919 91864,8.5628523778,5.108945056\H,4.8233408548,6.867101953,5.5943471225 \\Version=ES64L-G16RevA.03\HF=-1754.6147498\RMSD=3.658e-09\RMSF=1.291e -06\Dipole=-0.0311789,-3.3556266,2.0803564\Quadrupole=33.2744312,-55.8 23821,22.5493899,-9.1687035,25.1845143,-29.4849644\PG=C01 [X(C21H13F2N 5O1S1)]\\@ Any fool can criticize, condemn, and complain -- and most do. -- Dale Carnegie Job cpu time: 0 days 7 hours 3 minutes 17.3 seconds. Elapsed time: 0 days 1 hours 45 minutes 58.5 seconds. File lengths (MBytes): RWF= 269 Int= 0 D2E= 0 Chk= 26 Scr= 1 Normal termination of Gaussian 16 at Sat Feb 25 01:19:45 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-31113.chk" -------------- gaussian input -------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. (old form). S,0,2.1803297224,5.356043881,7.7762785887 F,0,0.0389192017,7.3661894209,1.0741916361 F,0,2.8325725881,10.1684129022,4.8249413105 O,0,2.5716531753,5.9354222132,5.0533500552 H,0,1.6216770963,5.7550197148,5.0505727281 N,0,4.9416383074,6.1711659584,1.6463800084 N,0,4.7956009589,8.2164459469,2.6336598615 N,0,4.6420989041,7.2225431764,3.5518608195 N,0,1.7758028943,7.7364975275,8.7878559553 N,0,0.0758859588,9.1005030905,16.0778047593 C,0,4.97529639,7.5254447615,1.5175756173 C,0,4.7201143411,6.0205431396,2.9410234225 C,0,4.2828926206,7.5308831634,4.9147767618 C,0,2.7641219565,7.3353102883,5.1582573384 C,0,1.9744549826,8.1000740969,4.049696469 C,0,1.2924309586,7.3828924278,3.0650020111 C,0,0.69761996,8.0725643371,2.0171105733 C,0,0.7230982356,9.4668733424,1.9417033038 C,0,1.4264211905,10.1536968368,2.9081937411 C,0,2.0490952154,9.4872637176,3.9285653474 C,0,2.3749523889,7.8543651344,6.4847716932 C,0,2.0905050183,7.1349163847,7.6282207701 C,0,1.8086383954,5.5113948102,9.4185358598 C,0,1.6282585228,6.8516005452,9.7879648956 C,0,1.2958566,7.3139438681,11.1382350844 C,0,1.1970238748,6.4202153204,12.2149348647 C,0,0.883234268,6.8738513022,13.4849273629 C,0,0.66166651,8.2426587466,13.7013866199 C,0,0.7592982186,9.1456340171,12.6307456137 C,0,1.0736049961,8.6807857729,11.3656818716 C,0,0.3397889201,8.7140968797,15.0067663969 H,0,5.1465378422,8.0232409329,0.5730175644 H,0,4.6132088975,5.09052553,3.4800233266 H,0,1.2607610822,6.3001691105,3.0679271315 H,0,0.1590829034,9.9589044417,1.1508408435 H,0,2.3212926016,8.9322111972,6.5966261263 H,0,1.7273548341,4.6328308335,10.0440937647 H,0,1.3705124449,5.3591702514,12.0677701705 H,0,0.8095734311,6.1779242632,14.3132874752 H,0,0.5879204807,10.203111756,12.8004874556 H,0,1.1516630698,9.3707016282,10.5326636222 H,0,4.5691991864,8.5628523778,5.108945056 H,0,4.8233408548,6.867101953,5.5943471225 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,22) 1.7873 calculate D2E/DX2 analytically ! ! R2 R(1,23) 1.6909 calculate D2E/DX2 analytically ! ! R3 R(2,17) 1.3498 calculate D2E/DX2 analytically ! ! R4 R(3,20) 1.3716 calculate D2E/DX2 analytically ! ! R5 R(4,5) 0.967 calculate D2E/DX2 analytically ! ! R6 R(4,14) 1.4169 calculate D2E/DX2 analytically ! ! R7 R(6,11) 1.3608 calculate D2E/DX2 analytically ! ! R8 R(6,12) 1.3221 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) 1.3506 calculate D2E/DX2 analytically ! ! R12 R(8,13) 1.4428 calculate D2E/DX2 analytically ! ! R13 R(9,22) 1.3438 calculate D2E/DX2 analytically ! ! R14 R(9,24) 1.3435 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) 1.5505 calculate D2E/DX2 analytically ! ! R19 R(13,42) 1.0884 calculate D2E/DX2 analytically ! ! R20 R(13,43) 1.0929 calculate D2E/DX2 analytically ! ! R21 R(14,15) 1.5612 calculate D2E/DX2 analytically ! ! R22 R(14,21) 1.4767 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) 1.3966 calculate D2E/DX2 analytically ! ! R28 R(18,19) 1.3786 calculate D2E/DX2 analytically ! ! R29 R(18,35) 1.0889 calculate D2E/DX2 analytically ! ! R30 R(19,20) 1.3686 calculate D2E/DX2 analytically ! ! R31 R(21,22) 1.3806 calculate D2E/DX2 analytically ! ! R32 R(21,36) 1.085 calculate D2E/DX2 analytically ! ! R33 R(23,24) 1.4018 calculate D2E/DX2 analytically ! ! R34 R(23,37) 1.0816 calculate D2E/DX2 analytically ! ! R35 R(24,25) 1.4654 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) 1.404 calculate D2E/DX2 analytically ! ! R43 R(28,31) 1.4247 calculate D2E/DX2 analytically ! ! R44 R(29,30) 1.3839 calculate D2E/DX2 analytically ! ! R45 R(29,40) 1.0846 calculate D2E/DX2 analytically ! ! R46 R(30,41) 1.0844 calculate D2E/DX2 analytically ! ! A1 A(22,1,23) 88.7375 calculate D2E/DX2 analytically ! ! A2 A(5,4,14) 108.5409 calculate D2E/DX2 analytically ! ! A3 A(11,6,12) 102.1351 calculate D2E/DX2 analytically ! ! A4 A(8,7,11) 101.6903 calculate D2E/DX2 analytically ! ! A5 A(7,8,12) 109.7609 calculate D2E/DX2 analytically ! ! A6 A(7,8,13) 120.5983 calculate D2E/DX2 analytically ! ! A7 A(12,8,13) 129.1853 calculate D2E/DX2 analytically ! ! A8 A(22,9,24) 111.9164 calculate D2E/DX2 analytically ! ! A9 A(6,11,7) 115.8458 calculate D2E/DX2 analytically ! ! A10 A(6,11,32) 123.0066 calculate D2E/DX2 analytically ! ! A11 A(7,11,32) 121.1449 calculate D2E/DX2 analytically ! ! A12 A(6,12,8) 110.5598 calculate D2E/DX2 analytically ! ! A13 A(6,12,33) 127.106 calculate D2E/DX2 analytically ! ! A14 A(8,12,33) 122.3339 calculate D2E/DX2 analytically ! ! A15 A(8,13,14) 111.4226 calculate D2E/DX2 analytically ! ! A16 A(8,13,42) 107.7978 calculate D2E/DX2 analytically ! ! A17 A(8,13,43) 109.5394 calculate D2E/DX2 analytically ! ! A18 A(14,13,42) 110.4407 calculate D2E/DX2 analytically ! ! A19 A(14,13,43) 108.0662 calculate D2E/DX2 analytically ! ! A20 A(42,13,43) 109.5631 calculate D2E/DX2 analytically ! ! A21 A(4,14,13) 104.2431 calculate D2E/DX2 analytically ! ! A22 A(4,14,15) 111.265 calculate D2E/DX2 analytically ! ! A23 A(4,14,21) 112.209 calculate D2E/DX2 analytically ! ! A24 A(13,14,15) 108.7932 calculate D2E/DX2 analytically ! ! A25 A(13,14,21) 110.7857 calculate D2E/DX2 analytically ! ! A26 A(15,14,21) 109.4133 calculate D2E/DX2 analytically ! ! A27 A(14,15,16) 119.754 calculate D2E/DX2 analytically ! ! A28 A(14,15,20) 121.4602 calculate D2E/DX2 analytically ! ! A29 A(16,15,20) 118.4179 calculate D2E/DX2 analytically ! ! A30 A(15,16,17) 119.1083 calculate D2E/DX2 analytically ! ! A31 A(15,16,34) 121.7259 calculate D2E/DX2 analytically ! ! A32 A(17,16,34) 119.0815 calculate D2E/DX2 analytically ! ! A33 A(2,17,16) 118.4485 calculate D2E/DX2 analytically ! ! A34 A(2,17,18) 119.581 calculate D2E/DX2 analytically ! ! A35 A(16,17,18) 121.9302 calculate D2E/DX2 analytically ! ! A36 A(17,18,19) 117.9599 calculate D2E/DX2 analytically ! ! A37 A(17,18,35) 118.7441 calculate D2E/DX2 analytically ! ! A38 A(19,18,35) 123.2524 calculate D2E/DX2 analytically ! ! A39 A(18,19,20) 120.8115 calculate D2E/DX2 analytically ! ! A40 A(3,20,15) 117.8931 calculate D2E/DX2 analytically ! ! A41 A(3,20,19) 120.3521 calculate D2E/DX2 analytically ! ! A42 A(15,20,19) 121.6562 calculate D2E/DX2 analytically ! ! A43 A(14,21,22) 127.9628 calculate D2E/DX2 analytically ! ! A44 A(14,21,36) 117.0552 calculate D2E/DX2 analytically ! ! A45 A(22,21,36) 114.9689 calculate D2E/DX2 analytically ! ! A46 A(1,22,9) 112.6971 calculate D2E/DX2 analytically ! ! A47 A(1,22,21) 125.2346 calculate D2E/DX2 analytically ! ! A48 A(9,22,21) 121.9857 calculate D2E/DX2 analytically ! ! A49 A(1,23,24) 111.8427 calculate D2E/DX2 analytically ! ! A50 A(1,23,37) 120.2395 calculate D2E/DX2 analytically ! ! A51 A(24,23,37) 127.9152 calculate D2E/DX2 analytically ! ! A52 A(9,24,23) 114.7955 calculate D2E/DX2 analytically ! ! A53 A(9,24,25) 120.1992 calculate D2E/DX2 analytically ! ! A54 A(23,24,25) 125.0042 calculate D2E/DX2 analytically ! ! A55 A(24,25,26) 121.48 calculate D2E/DX2 analytically ! ! A56 A(24,25,30) 119.5086 calculate D2E/DX2 analytically ! ! A57 A(26,25,30) 119.0112 calculate D2E/DX2 analytically ! ! A58 A(25,26,27) 120.7466 calculate D2E/DX2 analytically ! ! A59 A(25,26,38) 120.5039 calculate D2E/DX2 analytically ! ! A60 A(27,26,38) 118.7487 calculate D2E/DX2 analytically ! ! A61 A(26,27,28) 119.7884 calculate D2E/DX2 analytically ! ! A62 A(26,27,39) 120.3839 calculate D2E/DX2 analytically ! ! A63 A(28,27,39) 119.8276 calculate D2E/DX2 analytically ! ! A64 A(27,28,29) 119.9137 calculate D2E/DX2 analytically ! ! A65 A(27,28,31) 119.9814 calculate D2E/DX2 analytically ! ! A66 A(29,28,31) 120.1048 calculate D2E/DX2 analytically ! ! A67 A(28,29,30) 119.7912 calculate D2E/DX2 analytically ! ! A68 A(28,29,40) 119.7832 calculate D2E/DX2 analytically ! ! A69 A(30,29,40) 120.4256 calculate D2E/DX2 analytically ! ! A70 A(25,30,29) 120.7488 calculate D2E/DX2 analytically ! ! A71 A(25,30,41) 118.9307 calculate D2E/DX2 analytically ! ! A72 A(29,30,41) 120.3206 calculate D2E/DX2 analytically ! ! A73 L(10,31,28,39,-1) 179.9812 calculate D2E/DX2 analytically ! ! A74 L(10,31,28,39,-2) 180.0082 calculate D2E/DX2 analytically ! ! D1 D(23,1,22,9) -0.829 calculate D2E/DX2 analytically ! ! D2 D(23,1,22,21) 175.9075 calculate D2E/DX2 analytically ! ! D3 D(22,1,23,24) 0.2994 calculate D2E/DX2 analytically ! ! D4 D(22,1,23,37) 179.7485 calculate D2E/DX2 analytically ! ! D5 D(5,4,14,13) -170.8072 calculate D2E/DX2 analytically ! ! D6 D(5,4,14,15) -53.7137 calculate D2E/DX2 analytically ! ! D7 D(5,4,14,21) 69.2521 calculate D2E/DX2 analytically ! ! D8 D(12,6,11,7) 0.1968 calculate D2E/DX2 analytically ! ! D9 D(12,6,11,32) 179.6104 calculate D2E/DX2 analytically ! ! D10 D(11,6,12,8) -0.6905 calculate D2E/DX2 analytically ! ! D11 D(11,6,12,33) 179.5309 calculate D2E/DX2 analytically ! ! D12 D(11,7,8,12) -0.7717 calculate D2E/DX2 analytically ! ! D13 D(11,7,8,13) -173.7117 calculate D2E/DX2 analytically ! ! D14 D(8,7,11,6) 0.3564 calculate D2E/DX2 analytically ! ! D15 D(8,7,11,32) -179.069 calculate D2E/DX2 analytically ! ! D16 D(7,8,12,6) 0.9731 calculate D2E/DX2 analytically ! ! D17 D(7,8,12,33) -179.236 calculate D2E/DX2 analytically ! ! D18 D(13,8,12,6) 173.1283 calculate D2E/DX2 analytically ! ! D19 D(13,8,12,33) -7.0807 calculate D2E/DX2 analytically ! ! D20 D(7,8,13,14) 98.7886 calculate D2E/DX2 analytically ! ! D21 D(7,8,13,42) -22.5414 calculate D2E/DX2 analytically ! ! D22 D(7,8,13,43) -141.6911 calculate D2E/DX2 analytically ! ! D23 D(12,8,13,14) -72.629 calculate D2E/DX2 analytically ! ! D24 D(12,8,13,42) 166.041 calculate D2E/DX2 analytically ! ! D25 D(12,8,13,43) 46.8913 calculate D2E/DX2 analytically ! ! D26 D(24,9,22,1) 1.1396 calculate D2E/DX2 analytically ! ! D27 D(24,9,22,21) -175.7178 calculate D2E/DX2 analytically ! ! D28 D(22,9,24,23) -0.9288 calculate D2E/DX2 analytically ! ! D29 D(22,9,24,25) 179.4275 calculate D2E/DX2 analytically ! ! D30 D(8,13,14,4) 68.0605 calculate D2E/DX2 analytically ! ! D31 D(8,13,14,15) -50.7319 calculate D2E/DX2 analytically ! ! D32 D(8,13,14,21) -171.0439 calculate D2E/DX2 analytically ! ! D33 D(42,13,14,4) -172.1617 calculate D2E/DX2 analytically ! ! D34 D(42,13,14,15) 69.0459 calculate D2E/DX2 analytically ! ! D35 D(42,13,14,21) -51.2661 calculate D2E/DX2 analytically ! ! D36 D(43,13,14,4) -52.3302 calculate D2E/DX2 analytically ! ! D37 D(43,13,14,15) -171.1225 calculate D2E/DX2 analytically ! ! D38 D(43,13,14,21) 68.5654 calculate D2E/DX2 analytically ! ! D39 D(4,14,15,16) -4.912 calculate D2E/DX2 analytically ! ! D40 D(4,14,15,20) -177.8383 calculate D2E/DX2 analytically ! ! D41 D(13,14,15,16) 109.3756 calculate D2E/DX2 analytically ! ! D42 D(13,14,15,20) -63.5507 calculate D2E/DX2 analytically ! ! D43 D(21,14,15,16) -129.4676 calculate D2E/DX2 analytically ! ! D44 D(21,14,15,20) 57.6061 calculate D2E/DX2 analytically ! ! D45 D(4,14,21,22) 11.976 calculate D2E/DX2 analytically ! ! D46 D(4,14,21,36) -169.4155 calculate D2E/DX2 analytically ! ! D47 D(13,14,21,22) -104.0785 calculate D2E/DX2 analytically ! ! D48 D(13,14,21,36) 74.5299 calculate D2E/DX2 analytically ! ! D49 D(15,14,21,22) 135.9795 calculate D2E/DX2 analytically ! ! D50 D(15,14,21,36) -45.4121 calculate D2E/DX2 analytically ! ! D51 D(14,15,16,17) -174.1478 calculate D2E/DX2 analytically ! ! D52 D(14,15,16,34) 2.4822 calculate D2E/DX2 analytically ! ! D53 D(20,15,16,17) -1.0073 calculate D2E/DX2 analytically ! ! D54 D(20,15,16,34) 175.6227 calculate D2E/DX2 analytically ! ! D55 D(14,15,20,3) -0.5688 calculate D2E/DX2 analytically ! ! D56 D(14,15,20,19) 175.832 calculate D2E/DX2 analytically ! ! D57 D(16,15,20,3) -173.5867 calculate D2E/DX2 analytically ! ! D58 D(16,15,20,19) 2.8141 calculate D2E/DX2 analytically ! ! D59 D(15,16,17,2) -179.8433 calculate D2E/DX2 analytically ! ! D60 D(15,16,17,18) -2.1628 calculate D2E/DX2 analytically ! ! D61 D(34,16,17,2) 3.4365 calculate D2E/DX2 analytically ! ! D62 D(34,16,17,18) -178.883 calculate D2E/DX2 analytically ! ! D63 D(2,17,18,19) -178.8157 calculate D2E/DX2 analytically ! ! D64 D(2,17,18,35) 3.5057 calculate D2E/DX2 analytically ! ! D65 D(16,17,18,19) 3.5294 calculate D2E/DX2 analytically ! ! D66 D(16,17,18,35) -174.1492 calculate D2E/DX2 analytically ! ! D67 D(17,18,19,20) -1.7103 calculate D2E/DX2 analytically ! ! D68 D(35,18,19,20) 175.8557 calculate D2E/DX2 analytically ! ! D69 D(18,19,20,3) 174.8755 calculate D2E/DX2 analytically ! ! D70 D(18,19,20,15) -1.438 calculate D2E/DX2 analytically ! ! D71 D(14,21,22,1) 2.002 calculate D2E/DX2 analytically ! ! D72 D(14,21,22,9) 178.452 calculate D2E/DX2 analytically ! ! D73 D(36,21,22,1) -176.6309 calculate D2E/DX2 analytically ! ! D74 D(36,21,22,9) -0.181 calculate D2E/DX2 analytically ! ! D75 D(1,23,24,9) 0.2834 calculate D2E/DX2 analytically ! ! D76 D(1,23,24,25) 179.9075 calculate D2E/DX2 analytically ! ! D77 D(37,23,24,9) -179.1133 calculate D2E/DX2 analytically ! ! D78 D(37,23,24,25) 0.5108 calculate D2E/DX2 analytically ! ! D79 D(9,24,25,26) -176.9785 calculate D2E/DX2 analytically ! ! D80 D(9,24,25,30) 2.8637 calculate D2E/DX2 analytically ! ! D81 D(23,24,25,26) 3.4164 calculate D2E/DX2 analytically ! ! D82 D(23,24,25,30) -176.7415 calculate D2E/DX2 analytically ! ! D83 D(24,25,26,27) 179.9381 calculate D2E/DX2 analytically ! ! D84 D(24,25,26,38) 0.2494 calculate D2E/DX2 analytically ! ! D85 D(30,25,26,27) 0.0952 calculate D2E/DX2 analytically ! ! D86 D(30,25,26,38) -179.5935 calculate D2E/DX2 analytically ! ! D87 D(24,25,30,29) -179.9435 calculate D2E/DX2 analytically ! ! D88 D(24,25,30,41) 0.0721 calculate D2E/DX2 analytically ! ! D89 D(26,25,30,29) -0.0975 calculate D2E/DX2 analytically ! ! D90 D(26,25,30,41) 179.9181 calculate D2E/DX2 analytically ! ! D91 D(25,26,27,28) -0.0382 calculate D2E/DX2 analytically ! ! D92 D(25,26,27,39) -179.9234 calculate D2E/DX2 analytically ! ! D93 D(38,26,27,28) 179.6559 calculate D2E/DX2 analytically ! ! D94 D(38,26,27,39) -0.2293 calculate D2E/DX2 analytically ! ! D95 D(26,27,28,29) -0.0179 calculate D2E/DX2 analytically ! ! D96 D(26,27,28,31) -179.9401 calculate D2E/DX2 analytically ! ! D97 D(39,27,28,29) 179.8679 calculate D2E/DX2 analytically ! ! D98 D(39,27,28,31) -0.0542 calculate D2E/DX2 analytically ! ! D99 D(27,28,29,30) 0.0156 calculate D2E/DX2 analytically ! ! D100 D(27,28,29,40) -179.9822 calculate D2E/DX2 analytically ! ! D101 D(31,28,29,30) 179.9377 calculate D2E/DX2 analytically ! ! D102 D(31,28,29,40) -0.0601 calculate D2E/DX2 analytically ! ! D103 D(28,29,30,25) 0.0427 calculate D2E/DX2 analytically ! ! D104 D(28,29,30,41) -179.9731 calculate D2E/DX2 analytically ! ! D105 D(40,29,30,25) -179.9594 calculate D2E/DX2 analytically ! ! D106 D(40,29,30,41) 0.0248 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 2.180330 5.356044 7.776279 2 9 0 0.038919 7.366189 1.074192 3 9 0 2.832573 10.168413 4.824941 4 8 0 2.571653 5.935422 5.053350 5 1 0 1.621677 5.755020 5.050573 6 7 0 4.941638 6.171166 1.646380 7 7 0 4.795601 8.216446 2.633660 8 7 0 4.642099 7.222543 3.551861 9 7 0 1.775803 7.736498 8.787856 10 7 0 0.075886 9.100503 16.077805 11 6 0 4.975296 7.525445 1.517576 12 6 0 4.720114 6.020543 2.941023 13 6 0 4.282893 7.530883 4.914777 14 6 0 2.764122 7.335310 5.158257 15 6 0 1.974455 8.100074 4.049696 16 6 0 1.292431 7.382892 3.065002 17 6 0 0.697620 8.072564 2.017111 18 6 0 0.723098 9.466873 1.941703 19 6 0 1.426421 10.153697 2.908194 20 6 0 2.049095 9.487264 3.928565 21 6 0 2.374952 7.854365 6.484772 22 6 0 2.090505 7.134916 7.628221 23 6 0 1.808638 5.511395 9.418536 24 6 0 1.628259 6.851601 9.787965 25 6 0 1.295857 7.313944 11.138235 26 6 0 1.197024 6.420215 12.214935 27 6 0 0.883234 6.873851 13.484927 28 6 0 0.661667 8.242659 13.701387 29 6 0 0.759298 9.145634 12.630746 30 6 0 1.073605 8.680786 11.365682 31 6 0 0.339789 8.714097 15.006766 32 1 0 5.146538 8.023241 0.573018 33 1 0 4.613209 5.090526 3.480023 34 1 0 1.260761 6.300169 3.067927 35 1 0 0.159083 9.958904 1.150841 36 1 0 2.321293 8.932211 6.596626 37 1 0 1.727355 4.632831 10.044094 38 1 0 1.370512 5.359170 12.067770 39 1 0 0.809573 6.177924 14.313287 40 1 0 0.587920 10.203112 12.800487 41 1 0 1.151663 9.370702 10.532664 42 1 0 4.569199 8.562852 5.108945 43 1 0 4.823341 6.867102 5.594347 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.317397 0.000000 3 F 5.682843 5.452071 0.000000 4 O 2.811255 4.929050 4.247171 0.000000 5 H 2.810827 4.573029 4.582054 0.966958 0.000000 6 N 6.772363 5.078596 5.525341 4.156904 4.773243 7 N 6.439571 5.077489 3.530633 4.000489 4.687630 8 N 5.233530 5.229602 3.684192 2.863197 3.677324 9 N 2.617917 7.915460 4.768193 4.221822 4.232883 10 N 9.346924 15.103563 11.634719 11.738194 11.626761 11 C 7.189541 4.958807 4.745020 4.561510 5.182976 12 C 5.501978 5.216264 4.931205 3.014142 3.757794 13 C 4.163999 5.726127 3.011322 2.343723 3.202218 14 C 3.333518 4.909916 2.853464 1.416946 1.952971 15 C 4.632440 3.624709 2.369683 2.459611 2.574002 16 C 5.205056 2.352636 3.637107 2.772203 2.588603 17 C 6.538037 1.349796 4.102989 4.159102 3.927695 18 C 7.284553 2.373510 3.640756 5.056743 4.924467 19 C 6.876344 3.613713 2.377267 4.868993 4.896557 20 C 5.647043 4.084999 1.371602 3.762152 3.920616 21 C 2.819127 5.913522 2.884315 2.402083 2.651717 22 C 1.787282 6.871520 4.196563 2.881015 2.961112 23 C 1.690946 8.729275 6.620980 4.451611 4.378745 24 C 2.566779 8.872466 6.089599 4.913853 4.862655 25 C 3.989789 10.142366 7.096983 6.368187 6.292538 26 C 4.669156 11.240651 8.446065 7.308415 7.207697 27 C 6.047716 12.449162 9.468337 8.650023 8.540224 28 C 6.763563 12.672887 9.338771 9.152045 9.052433 29 C 6.320299 11.714918 8.140954 8.426566 8.348592 30 C 5.016230 10.426577 6.934572 7.044622 6.981482 31 C 8.181935 14.000858 10.582938 10.572263 10.465427 32 H 8.234033 5.174037 5.294814 5.573365 6.133349 33 H 4.944412 5.647194 5.546567 2.712408 3.443463 34 H 4.889330 2.569879 4.530011 2.406945 2.087662 35 H 8.316742 2.596630 4.548676 6.102334 5.917748 36 H 3.768345 6.177292 2.220016 3.380107 3.601984 37 H 2.423058 9.527917 7.687895 5.226577 5.119153 38 H 4.367232 11.254334 8.816179 7.139811 7.032840 39 H 6.729558 13.314636 10.490245 9.429219 9.307859 40 H 7.160482 12.077067 8.285469 9.064574 8.995296 41 H 4.977277 9.732367 6.003324 6.621208 6.583873 42 H 4.806765 6.183419 2.382090 3.301010 4.071267 43 H 3.745615 6.600878 3.931132 2.496158 3.432647 6 7 8 9 10 6 N 0.000000 7 N 2.275790 0.000000 8 N 2.196810 1.361800 0.000000 9 N 7.967023 6.871947 5.991281 0.000000 10 N 15.508790 14.275934 13.463889 7.608783 0.000000 11 C 1.360807 1.324922 2.083527 7.945960 15.442969 12 C 1.322067 2.218594 1.350560 6.767490 14.269900 13 C 3.600721 2.436465 1.442790 4.618281 12.032282 14 C 4.293028 3.358109 2.473868 3.783082 11.383279 15 C 4.277943 3.158729 2.852056 4.756239 12.218053 16 C 4.098473 3.626716 3.388660 5.754107 13.181927 17 C 4.665238 4.146599 4.317049 6.864285 14.111922 18 C 5.361435 4.315976 4.794600 7.139481 14.155652 19 C 5.459806 3.896111 4.398472 6.366738 13.280505 20 C 4.956983 3.291664 3.463313 5.172289 12.314510 21 C 5.729840 4.563081 3.760468 2.382660 9.943080 22 C 6.696282 5.782118 4.809888 1.343760 8.906048 23 C 8.405795 7.891374 6.736052 2.312989 7.760798 24 C 8.816285 7.942225 6.936125 1.343514 6.857806 25 C 10.231959 9.240699 8.292091 2.435812 5.392538 26 C 11.215102 10.391200 9.357410 3.716511 4.833493 27 C 12.534577 11.612889 10.626216 4.858325 3.511809 28 C 12.958874 11.814596 10.949765 5.063623 2.593530 29 C 12.124179 10.821130 10.059849 4.217434 3.514442 30 C 10.757542 9.503530 8.713003 2.833716 4.834843 31 C 14.357696 13.160383 12.326778 6.456987 1.168793 32 H 2.150412 2.099222 3.125553 8.884123 16.348408 33 H 2.153578 3.243605 2.133423 6.574582 13.977529 34 H 3.947948 4.044230 3.538137 5.919957 13.360491 35 H 6.120895 5.170320 5.774946 8.116457 14.951857 36 H 6.244559 4.726481 4.192816 2.555147 9.744892 37 H 9.122483 8.784700 7.573073 3.348616 7.687205 38 H 11.046160 10.435406 9.311077 4.071091 5.635069 39 H 13.323834 12.508305 11.471172 5.821782 3.491889 40 H 12.634301 11.181046 10.528877 4.857619 3.495531 41 H 10.176786 8.775241 8.095019 2.470734 5.654988 42 H 4.224717 2.509640 2.055786 4.692580 11.865699 43 H 4.010582 3.253793 2.081090 4.499093 11.723024 11 12 13 14 15 11 C 0.000000 12 C 2.087115 0.000000 13 C 3.467049 2.523488 0.000000 14 C 4.263802 3.235838 1.550547 0.000000 15 C 3.968234 3.618321 2.530065 1.561200 0.000000 16 C 3.997293 3.690580 3.519436 2.559269 1.396112 17 C 4.341358 4.609215 4.641559 3.831550 2.400515 18 C 4.693636 5.371403 5.025869 4.365267 2.806719 19 C 4.629907 5.285116 4.366344 3.846496 2.412620 20 C 4.268988 4.486394 3.128880 2.579595 1.394467 21 C 5.616317 4.628265 2.491939 1.476655 2.479992 22 C 6.768642 5.488761 3.510859 2.568003 3.708212 23 C 8.746959 7.119978 5.521242 4.731764 5.962650 24 C 8.947406 7.558494 5.590749 4.791488 5.882709 25 C 10.302432 8.977344 6.906582 6.157629 7.164208 26 C 11.398700 9.928612 8.003029 7.286281 8.372422 27 C 12.664401 11.252719 9.243206 8.548925 9.576950 28 C 12.944769 11.712993 9.530184 8.844697 9.741605 29 C 11.995924 10.924513 8.634773 7.945733 8.729502 30 C 10.655665 9.557656 7.296299 6.572691 7.394079 31 C 14.312899 13.115816 10.899372 10.235799 11.095339 32 H 1.081349 3.130509 4.454119 5.212828 4.706943 33 H 3.148196 1.080223 2.850083 3.357775 4.042887 34 H 4.207453 3.472956 3.749505 2.775084 2.170919 35 H 5.408524 6.286370 6.088375 5.452418 3.892838 36 H 5.900804 5.253150 2.939424 2.194332 2.701777 37 H 9.571721 7.831728 6.421789 5.678880 6.929331 38 H 11.357545 9.744473 8.022693 7.320427 8.495105 39 H 13.524027 12.026865 10.110710 9.432623 10.506803 40 H 12.398511 11.479457 9.109229 8.447711 9.106129 41 H 9.964786 9.032741 6.689558 5.968843 6.657353 42 H 3.760195 3.344547 1.088409 2.183482 2.840575 43 H 4.132381 2.787013 1.092934 2.156334 3.467321 16 17 18 19 20 16 C 0.000000 17 C 1.388353 0.000000 18 C 2.434937 1.396579 0.000000 19 C 2.778471 2.378296 1.378584 0.000000 20 C 2.397219 2.735237 2.388787 1.368581 0.000000 21 C 3.617867 4.777138 5.095908 4.356437 3.050694 22 C 4.639114 5.856951 6.296372 5.642047 4.384370 23 C 6.643521 7.910439 8.528026 8.005099 6.782708 24 C 6.752280 7.921049 8.320023 7.633861 6.438663 25 C 8.073528 9.172148 9.462524 8.707171 7.567696 26 C 9.200930 10.342886 10.725951 10.030301 8.876752 27 C 10.440374 11.531790 11.831966 11.086917 9.975631 28 C 10.689702 11.685569 11.823393 10.987717 9.948972 29 C 9.741403 10.667921 10.693930 9.797411 8.803876 30 C 8.404386 9.375878 9.463200 8.592034 7.544050 31 C 12.053438 13.010410 13.092344 12.232280 11.235927 32 H 4.634023 4.677682 4.850175 4.881717 4.795541 33 H 4.056446 5.134638 6.054074 6.009851 5.109518 34 H 1.083190 2.136054 3.403745 3.860393 3.394074 35 H 3.403576 2.144464 1.088885 2.175403 3.392690 36 H 3.991405 4.934295 4.950595 3.987149 2.738745 37 H 7.513968 8.793440 9.488163 9.027269 7.814648 38 H 9.227751 10.432212 10.946671 10.338687 9.151409 39 H 11.322942 12.441791 12.801592 12.093942 10.969530 40 H 10.160199 10.992383 10.884554 9.927890 9.019893 41 H 7.728983 8.625889 8.602181 7.669492 6.665815 42 H 4.038220 4.978850 5.063711 4.153450 2.932364 43 H 4.373894 5.592078 6.075575 5.436560 4.163714 21 22 23 24 25 21 C 0.000000 22 C 1.380577 0.000000 23 C 3.796998 2.433208 0.000000 24 C 3.531880 2.226754 1.401844 0.000000 25 C 4.807413 3.603293 2.543520 1.465429 0.000000 26 C 6.023211 4.727267 3.003311 2.502447 1.402783 27 C 7.224182 5.985538 4.387277 3.771351 2.422995 28 C 7.427358 6.336562 5.207510 4.264295 2.799010 29 C 6.484652 5.553409 4.962570 3.754875 2.422926 30 C 5.118570 4.170421 3.791661 2.478457 1.403348 31 C 8.803716 7.746080 6.606295 5.689019 4.223746 32 H 6.531389 7.739790 9.782338 9.933090 11.267416 33 H 4.655869 5.267932 6.580933 7.197322 8.636934 34 H 3.915581 4.709730 6.422816 6.752632 8.133809 35 H 6.147356 7.325418 9.531850 9.295898 10.394042 36 H 1.084962 2.085118 4.464076 3.872193 4.929150 37 H 4.844217 3.496963 1.081575 2.235701 2.927747 38 H 6.197158 4.835418 2.689530 2.737023 2.165814 39 H 8.157605 6.873626 5.039939 4.647863 3.407047 40 H 6.971252 6.198704 5.911003 4.624957 3.407572 41 H 4.492343 3.783642 4.070276 2.669755 2.148898 42 H 2.685065 3.811781 5.958579 5.785390 6.973298 43 H 2.786064 3.417127 5.054779 5.272117 6.586160 26 27 28 29 30 26 C 0.000000 27 C 1.384605 0.000000 28 C 2.411938 1.403418 0.000000 29 C 2.791489 2.430223 1.403983 0.000000 30 C 2.417983 2.791497 2.411880 1.383929 0.000000 31 C 3.713633 2.449047 1.424737 2.451058 3.714444 32 H 12.397685 13.646035 13.875024 12.880079 11.554339 33 H 9.472965 10.825482 11.402934 10.725309 9.359614 34 H 9.148017 10.439614 10.826017 9.989776 8.634529 35 H 11.662496 12.734663 12.677314 11.524317 10.335033 36 H 6.256157 7.331681 7.328538 6.236664 4.935973 37 H 2.861563 4.192141 5.248080 5.290869 4.308123 38 H 1.085160 2.130735 3.389052 3.876575 3.407963 39 H 2.147535 1.084399 2.158571 3.411858 3.875875 40 H 3.876104 3.411692 2.158804 1.084639 2.147564 41 H 3.396684 3.875845 3.399027 2.146288 1.084434 42 H 8.152150 9.305705 9.444649 8.451773 7.167973 43 H 7.561882 8.819623 9.216061 8.439138 7.117463 31 32 33 34 35 31 C 0.000000 32 H 15.228763 0.000000 33 H 12.816325 4.163645 0.000000 34 H 12.215200 4.928774 3.587752 0.000000 35 H 13.912903 5.381020 6.997531 4.274957 0.000000 36 H 8.643170 6.715065 5.452031 4.528144 5.948599 37 H 6.573446 10.624828 7.185030 7.187811 10.484106 38 H 4.577731 12.388905 9.183499 9.049569 11.908168 39 H 2.670914 14.526165 11.532983 11.255072 13.710177 40 H 2.673275 13.230414 11.367169 10.507540 11.660095 41 H 4.594330 10.815231 8.946616 8.072321 9.452502 42 H 10.764648 4.604252 3.835672 4.497916 6.088077 43 H 10.588072 5.162835 2.769611 4.404110 7.145579 36 37 38 39 40 36 H 0.000000 37 H 5.542785 0.000000 38 H 6.603334 2.179489 0.000000 39 H 8.331762 4.632025 2.455068 0.000000 40 H 6.565643 6.318548 4.961159 4.305790 0.000000 41 H 4.129491 4.797660 4.300794 4.960239 2.480673 42 H 2.720791 6.919309 8.301833 10.224607 8.814809 43 H 3.395510 5.863219 7.490066 9.623160 8.999789 41 42 43 41 H 0.000000 42 H 6.461339 0.000000 43 H 6.643508 1.782070 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): 0.3451356 0.0570198 0.0542901 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 2809.4972625895 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ 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-31113.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= 37065675. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 3039. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 1765 1270. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 3039. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 3398 689. Error on total polarization charges = 0.00899 SCF Done: E(RM06L) = -1754.61474981 A.U. after 3 cycles NFock= 3 Conv=0.59D-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 0.10075531D+02 **** Warning!!: The smallest alpha delta epsilon is 0.10437691D-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= 9.8629, EpsInf= 2.0435) 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= 9.8629, EpsInf= 2.0435) 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= 5.16D+03 5.64D+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= 2.72D+03 7.94D+00. 129 vectors produced by pass 2 Test12= 4.44D-14 1.00D-09 XBig12= 1.83D+01 4.02D-01. 129 vectors produced by pass 3 Test12= 4.44D-14 1.00D-09 XBig12= 1.25D-01 2.78D-02. 129 vectors produced by pass 4 Test12= 4.44D-14 1.00D-09 XBig12= 2.81D-04 1.42D-03. 116 vectors produced by pass 5 Test12= 4.44D-14 1.00D-09 XBig12= 3.61D-07 4.64D-05. 27 vectors produced by pass 6 Test12= 4.44D-14 1.00D-09 XBig12= 2.51D-10 8.37D-07. 3 vectors produced by pass 7 Test12= 4.44D-14 1.00D-09 XBig12= 2.26D-13 3.81D-08. 1 vectors produced by pass 8 Test12= 4.44D-14 1.00D-09 XBig12= 2.71D-16 1.14D-09. InvSVY: IOpt=1 It= 1 EMax= 4.55D-13 Solved reduced A of dimension 792 with 132 vectors. Isotropic polarizability for W= 0.000000 608.40 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 -- -88.60677 -24.52981 -24.52721 -19.02864 -14.28553 Alpha occ. eigenvalues -- -14.21984 -14.21973 -14.20149 -14.18894 -10.17570 Alpha occ. eigenvalues -- -10.15861 -10.15211 -10.14515 -10.13980 -10.13251 Alpha occ. eigenvalues -- -10.13115 -10.12877 -10.12184 -10.11734 -10.11680 Alpha occ. eigenvalues -- -10.11145 -10.10900 -10.09988 -10.09947 -10.09859 Alpha occ. eigenvalues -- -10.09550 -10.09041 -10.07961 -10.07526 -10.05744 Alpha occ. eigenvalues -- -7.95985 -5.87120 -5.86706 -5.86363 -1.20248 Alpha occ. eigenvalues -- -1.19491 -1.05148 -1.04150 -0.95943 -0.88033 Alpha occ. eigenvalues -- -0.87752 -0.85180 -0.83813 -0.81703 -0.80024 Alpha occ. eigenvalues -- -0.79834 -0.77434 -0.74261 -0.74104 -0.71684 Alpha occ. eigenvalues -- -0.70972 -0.68517 -0.63944 -0.62680 -0.60135 Alpha occ. eigenvalues -- -0.59713 -0.58323 -0.57760 -0.56767 -0.55855 Alpha occ. eigenvalues -- -0.54520 -0.53356 -0.51527 -0.51010 -0.49971 Alpha occ. eigenvalues -- -0.49203 -0.47925 -0.46788 -0.46234 -0.45895 Alpha occ. eigenvalues -- -0.44572 -0.43492 -0.42686 -0.42529 -0.42013 Alpha occ. eigenvalues -- -0.41758 -0.40953 -0.40725 -0.40207 -0.39709 Alpha occ. eigenvalues -- -0.39132 -0.39081 -0.38640 -0.38249 -0.38007 Alpha occ. eigenvalues -- -0.37250 -0.35607 -0.35232 -0.34073 -0.33894 Alpha occ. eigenvalues -- -0.33653 -0.33491 -0.32616 -0.31894 -0.31256 Alpha occ. eigenvalues -- -0.30504 -0.29997 -0.29473 -0.28494 -0.27558 Alpha occ. eigenvalues -- -0.27248 -0.26011 -0.25266 -0.24937 -0.24081 Alpha occ. eigenvalues -- -0.23850 -0.21457 -0.17931 Alpha virt. eigenvalues -- -0.16887 -0.09846 -0.05326 -0.04255 -0.03096 Alpha virt. eigenvalues -- -0.02478 -0.01576 -0.01457 -0.00228 0.00476 Alpha virt. eigenvalues -- 0.01850 0.04696 0.06819 0.06998 0.08261 Alpha virt. eigenvalues -- 0.08740 0.10189 0.10472 0.10799 0.11786 Alpha virt. eigenvalues -- 0.12921 0.13151 0.13258 0.13533 0.14095 Alpha virt. eigenvalues -- 0.14850 0.15403 0.15728 0.16504 0.16703 Alpha virt. eigenvalues -- 0.17750 0.18186 0.19075 0.19600 0.20286 Alpha virt. eigenvalues -- 0.21242 0.21595 0.23015 0.23640 0.23937 Alpha virt. eigenvalues -- 0.25101 0.27181 0.27552 0.28122 0.28346 Alpha virt. eigenvalues -- 0.30672 0.31097 0.32265 0.33538 0.34255 Alpha virt. eigenvalues -- 0.35101 0.36318 0.36774 0.37816 0.38602 Alpha virt. eigenvalues -- 0.38952 0.39991 0.42656 0.44034 0.44941 Alpha virt. eigenvalues -- 0.45968 0.47130 0.47691 0.48429 0.48799 Alpha virt. eigenvalues -- 0.49218 0.50274 0.50933 0.51769 0.52003 Alpha virt. eigenvalues -- 0.52598 0.53105 0.53154 0.53548 0.54234 Alpha virt. eigenvalues -- 0.54583 0.54992 0.55490 0.56411 0.56495 Alpha virt. eigenvalues -- 0.57182 0.57647 0.57843 0.58359 0.58836 Alpha virt. eigenvalues -- 0.59329 0.59601 0.60091 0.60544 0.61022 Alpha virt. eigenvalues -- 0.62130 0.62586 0.63136 0.64016 0.64299 Alpha virt. eigenvalues -- 0.64614 0.64715 0.65312 0.65531 0.65872 Alpha virt. eigenvalues -- 0.68930 0.69087 0.69324 0.69686 0.70799 Alpha virt. eigenvalues -- 0.70973 0.71223 0.72231 0.73262 0.74146 Alpha virt. eigenvalues -- 0.74492 0.75050 0.75424 0.75911 0.76386 Alpha virt. eigenvalues -- 0.76827 0.77301 0.77705 0.77949 0.79139 Alpha virt. eigenvalues -- 0.79895 0.80575 0.81095 0.81419 0.82266 Alpha virt. eigenvalues -- 0.82691 0.82794 0.83688 0.84077 0.84516 Alpha virt. eigenvalues -- 0.84964 0.85699 0.86291 0.86527 0.86881 Alpha virt. eigenvalues -- 0.87595 0.88595 0.89067 0.89653 0.90868 Alpha virt. eigenvalues -- 0.91224 0.91712 0.92582 0.93855 0.95223 Alpha virt. eigenvalues -- 0.96735 0.97042 0.98290 0.98983 1.00473 Alpha virt. eigenvalues -- 1.00979 1.01932 1.03325 1.04443 1.05740 Alpha virt. eigenvalues -- 1.06812 1.08413 1.09716 1.10160 1.12124 Alpha virt. eigenvalues -- 1.12850 1.14259 1.15106 1.15986 1.16859 Alpha virt. eigenvalues -- 1.18299 1.19335 1.19584 1.20550 1.21238 Alpha virt. eigenvalues -- 1.21627 1.22766 1.23260 1.24089 1.25734 Alpha virt. eigenvalues -- 1.26847 1.27205 1.27706 1.28247 1.29613 Alpha virt. eigenvalues -- 1.30083 1.31721 1.32462 1.32857 1.33040 Alpha virt. eigenvalues -- 1.33168 1.33577 1.35374 1.35619 1.36076 Alpha virt. eigenvalues -- 1.36557 1.37615 1.38914 1.39591 1.39935 Alpha virt. eigenvalues -- 1.40860 1.43160 1.43886 1.44622 1.45202 Alpha virt. eigenvalues -- 1.46700 1.46930 1.47531 1.48822 1.49538 Alpha virt. eigenvalues -- 1.50336 1.51462 1.53104 1.53598 1.55586 Alpha virt. eigenvalues -- 1.56506 1.58078 1.60769 1.61404 1.63419 Alpha virt. eigenvalues -- 1.65668 1.66930 1.67896 1.68064 1.71108 Alpha virt. eigenvalues -- 1.71476 1.72363 1.73969 1.74565 1.74798 Alpha virt. eigenvalues -- 1.75480 1.76774 1.77470 1.78169 1.79017 Alpha virt. eigenvalues -- 1.79433 1.80829 1.81482 1.82298 1.83005 Alpha virt. eigenvalues -- 1.83511 1.85368 1.85527 1.85805 1.86702 Alpha virt. eigenvalues -- 1.87521 1.87871 1.89195 1.90256 1.90603 Alpha virt. eigenvalues -- 1.91143 1.91237 1.91836 1.93094 1.93722 Alpha virt. eigenvalues -- 1.94872 1.95817 1.96047 1.96490 1.96976 Alpha virt. eigenvalues -- 1.99205 1.99347 2.00617 2.01097 2.01672 Alpha virt. eigenvalues -- 2.02940 2.04283 2.05053 2.05092 2.06440 Alpha virt. eigenvalues -- 2.07067 2.07315 2.08937 2.09961 2.10582 Alpha virt. eigenvalues -- 2.11595 2.13158 2.13630 2.15244 2.16206 Alpha virt. eigenvalues -- 2.17661 2.19647 2.21868 2.23006 2.23584 Alpha virt. eigenvalues -- 2.24151 2.25566 2.25758 2.27513 2.28194 Alpha virt. eigenvalues -- 2.28739 2.29997 2.30531 2.31187 2.31763 Alpha virt. eigenvalues -- 2.32372 2.33164 2.35139 2.36527 2.37535 Alpha virt. eigenvalues -- 2.38059 2.39067 2.40100 2.40307 2.40757 Alpha virt. eigenvalues -- 2.41584 2.44328 2.45076 2.45667 2.46702 Alpha virt. eigenvalues -- 2.47697 2.48195 2.48903 2.49368 2.51189 Alpha virt. eigenvalues -- 2.51846 2.52991 2.53714 2.54145 2.55151 Alpha virt. eigenvalues -- 2.56359 2.57525 2.57813 2.61097 2.61441 Alpha virt. eigenvalues -- 2.61641 2.62835 2.63216 2.64140 2.64700 Alpha virt. eigenvalues -- 2.65360 2.65845 2.66074 2.67845 2.68259 Alpha virt. eigenvalues -- 2.69343 2.69551 2.71421 2.72759 2.73403 Alpha virt. eigenvalues -- 2.74192 2.77072 2.78609 2.80326 2.81099 Alpha virt. eigenvalues -- 2.83050 2.83393 2.85052 2.85602 2.86618 Alpha virt. eigenvalues -- 2.88028 2.91004 2.92483 2.93792 2.96712 Alpha virt. eigenvalues -- 2.97922 2.99737 3.01447 3.02657 3.07344 Alpha virt. eigenvalues -- 3.10269 3.10568 3.11446 3.12406 3.16982 Alpha virt. eigenvalues -- 3.18917 3.21154 3.22117 3.24295 3.26572 Alpha virt. eigenvalues -- 3.30333 3.30606 3.35403 3.37950 3.40237 Alpha virt. eigenvalues -- 3.44987 3.45175 3.45932 3.47690 3.48699 Alpha virt. eigenvalues -- 3.49220 3.53983 3.55120 3.57106 3.70898 Alpha virt. eigenvalues -- 3.85569 3.89335 4.01326 4.11764 4.12891 Alpha virt. eigenvalues -- 4.13701 4.17049 4.18641 4.20253 4.22280 Alpha virt. eigenvalues -- 4.23113 4.25807 4.26606 4.30096 4.32638 Alpha virt. eigenvalues -- 4.36547 4.39796 4.42048 4.46262 4.49771 Alpha virt. eigenvalues -- 4.50568 4.51111 4.55525 4.61141 4.71061 Alpha virt. eigenvalues -- 4.73591 4.78705 4.87395 4.99378 5.26010 Alpha virt. eigenvalues -- 5.54417 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 15.288135 -0.000000 -0.000004 0.018452 -0.003607 0.000000 2 F -0.000000 9.156778 0.000000 0.000000 0.000001 0.000000 3 F -0.000004 0.000000 9.187074 0.000010 0.000002 -0.000000 4 O 0.018452 0.000000 0.000010 8.254804 0.286680 -0.000066 5 H -0.003607 0.000001 0.000002 0.286680 0.371712 0.000004 6 N 0.000000 0.000000 -0.000000 -0.000066 0.000004 6.792419 7 N 0.000000 0.000000 -0.000062 0.000113 -0.000001 -0.068772 8 N -0.000034 -0.000000 -0.000418 -0.000720 -0.000188 -0.082401 9 N -0.069369 -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 0.442789 12 C 0.000008 -0.000000 -0.000011 0.003120 -0.000261 0.500451 13 C -0.000342 0.000000 -0.001426 -0.068525 0.007948 0.005597 14 C -0.001131 -0.000022 -0.002600 0.184278 -0.017698 -0.000032 15 C 0.000637 0.003891 -0.055091 -0.036559 -0.005043 -0.000080 16 C 0.000007 -0.036251 0.002234 -0.001988 0.001893 -0.000368 17 C -0.000004 0.246031 0.000093 0.000911 0.000036 -0.000041 18 C 0.000000 -0.039101 0.002051 -0.000004 -0.000024 -0.000001 19 C -0.000001 0.003946 -0.036636 -0.000096 0.000019 0.000004 20 C -0.000043 0.000043 0.223797 0.002168 0.000249 0.000021 21 C -0.071045 0.000000 -0.001257 -0.050970 -0.004370 -0.000001 22 C 0.245081 0.000000 0.000801 -0.006798 0.001237 0.000000 23 C 0.299793 0.000000 0.000000 0.000571 -0.000115 0.000000 24 C -0.074932 0.000000 -0.000000 0.000022 -0.000001 -0.000000 25 C 0.001570 0.000000 0.000000 0.000000 0.000000 0.000000 26 C 0.000133 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 0.000106 -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 -0.039505 33 H 0.000031 0.000000 0.000000 0.003096 -0.000114 -0.027476 34 H -0.000005 -0.001121 -0.000018 0.008633 -0.001438 0.000046 35 H -0.000000 -0.000102 -0.000012 -0.000000 0.000000 0.000000 36 H 0.004015 -0.000000 0.014941 0.002604 0.000015 -0.000000 37 H -0.028398 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 0.000062 0.000000 0.000000 0.000000 -0.000000 0.000000 42 H -0.000007 -0.000000 0.009729 0.002710 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0.000000 26 C 0.001493 0.371674 -0.024371 0.000423 0.003523 0.000000 27 C 0.000081 -0.025908 0.376204 0.003247 0.000469 -0.000000 28 C -0.000000 0.002374 -0.035361 -0.036074 0.002449 0.000000 29 C 0.000000 0.000539 0.003149 0.376615 -0.029995 -0.000000 30 C -0.000167 0.003651 0.000493 -0.024287 0.376246 0.000000 31 C 0.000000 -0.000171 -0.003424 -0.003599 -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 -0.000041 37 H 0.438859 0.000622 0.000001 0.000000 -0.000005 0.000000 38 H 0.000622 0.527451 -0.003661 0.000016 -0.000139 0.000000 39 H 0.000001 -0.003661 0.494482 -0.000132 0.000016 0.000000 40 H 0.000000 0.000016 -0.000132 0.495134 -0.003436 0.000000 41 H -0.000005 -0.000139 0.000016 -0.003436 0.502313 0.000000 42 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.490829 43 H 0.000000 -0.000000 0.000000 -0.000000 -0.000000 -0.018420 43 1 S 0.000674 2 F -0.000000 3 F 0.000138 4 O -0.001537 5 H -0.000195 6 N 0.000078 7 N 0.002493 8 N -0.035836 9 N -0.000021 10 N 0.000000 11 C -0.000246 12 C -0.001440 13 C 0.390275 14 C -0.039383 15 C 0.005359 16 C 0.000022 17 C -0.000001 18 C -0.000000 19 C -0.000001 20 C 0.000030 21 C -0.002755 22 C 0.001089 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 0.000533 34 H -0.000010 35 H -0.000000 36 H 0.000124 37 H 0.000000 38 H -0.000000 39 H 0.000000 40 H -0.000000 41 H -0.000000 42 H -0.018420 43 H 0.509579 Mulliken charges: 1 1 S 0.390185 2 F -0.334090 3 F -0.343343 4 O -0.601122 5 H 0.363442 6 N -0.522488 7 N -0.300106 8 N -0.273270 9 N -0.512496 10 N -0.522002 11 C 0.190565 12 C 0.263888 13 C -0.082936 14 C 0.234954 15 C -0.013585 16 C -0.247432 17 C 0.414533 18 C -0.246648 19 C -0.182529 20 C 0.356593 21 C -0.123269 22 C 0.076342 23 C -0.379728 24 C 0.318781 25 C 0.065428 26 C -0.158694 27 C -0.136858 28 C 0.064089 29 C -0.131114 30 C -0.145937 31 C 0.277758 32 H 0.173194 33 H 0.198813 34 H 0.160163 35 H 0.164475 36 H 0.207740 37 H 0.230129 38 H 0.163030 39 H 0.190589 40 H 0.189991 41 H 0.179873 42 H 0.193639 43 H 0.189450 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 0.390185 2 F -0.334090 3 F -0.343343 4 O -0.237680 6 N -0.522488 7 N -0.300106 8 N -0.273270 9 N -0.512496 10 N -0.522002 11 C 0.363759 12 C 0.462701 13 C 0.300153 14 C 0.234954 15 C -0.013585 16 C -0.087269 17 C 0.414533 18 C -0.082172 19 C -0.182529 20 C 0.356593 21 C 0.084471 22 C 0.076342 23 C -0.149599 24 C 0.318781 25 C 0.065428 26 C 0.004336 27 C 0.053731 28 C 0.064089 29 C 0.058877 30 C 0.033936 31 C 0.277758 APT charges: 1 1 S 0.339535 2 F -0.829432 3 F -0.389839 4 O -0.565235 5 H 0.250931 6 N -0.622665 7 N -0.302561 8 N -0.397991 9 N -0.187530 10 N -0.633727 11 C 0.307351 12 C 0.439262 13 C 0.567842 14 C 0.115097 15 C 0.417717 16 C -0.282349 17 C 0.798846 18 C 0.555928 19 C -0.750389 20 C 0.098808 21 C 0.390544 22 C 0.167844 23 C -0.607957 24 C 0.044267 25 C 0.221656 26 C -0.168748 27 C 0.101228 28 C -0.147433 29 C 0.023220 30 C -0.206543 31 C 0.553831 32 H 0.053127 33 H 0.104181 34 H 0.113325 35 H -0.051955 36 H 0.068386 37 H 0.143798 38 H 0.068526 39 H 0.035544 40 H 0.041436 41 H 0.099585 42 H 0.047080 43 H -0.024544 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 S 0.339535 2 F -0.829432 3 F -0.389839 4 O -0.314304 6 N -0.622665 7 N -0.302561 8 N -0.397991 9 N -0.187530 10 N -0.633727 11 C 0.360478 12 C 0.543443 13 C 0.590379 14 C 0.115097 15 C 0.417717 16 C -0.169024 17 C 0.798846 18 C 0.503973 19 C -0.750389 20 C 0.098808 21 C 0.458930 22 C 0.167844 23 C -0.464159 24 C 0.044267 25 C 0.221656 26 C -0.100222 27 C 0.136771 28 C -0.147433 29 C 0.064656 30 C -0.106958 31 C 0.553831 Electronic spatial extent (au): = 102078.6365 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0793 Y= -8.5291 Z= 5.2877 Tot= 10.0355 Quadrupole moment (field-independent basis, Debye-Ang): XX= -182.6689 YY= -302.5083 ZZ= -197.0951 XY= -12.3322 XZ= 33.8739 YZ= -39.6586 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 44.7552 YY= -75.0842 ZZ= 30.3290 XY= -12.3322 XZ= 33.8739 YZ= -39.6586 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -1150.5786 YYY= -5484.9651 ZZZ= -5382.3050 XYY= -564.2004 XXY= -1402.6098 XXZ= -1154.7089 XZZ= 19.8437 YZZ= -2388.4629 YYZ= -2029.6041 XYZ= 155.5350 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -7394.3722 YYYY= -78963.4651 ZZZZ= -114802.1079 XXXY= -8424.6418 XXXZ= -5585.9526 YYYX= -10579.3712 YYYZ= -37510.0336 ZZZX= -1645.6548 ZZZY= -53095.4128 XXYY= -12394.7508 XXZZ= -12440.5243 YYZZ= -36137.5751 XXYZ= -9022.4638 YYXZ= -1361.6800 ZZXY= -485.1966 N-N= 2.809497262589D+03 E-N=-9.726647688374D+03 KE= 1.743366756890D+03 Exact polarizability: 204.226 -48.312 478.644 -14.996-230.4411142.339 Approx polarizability: 407.905-649.5613605.008 894.648********7998.481 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 --- -2.7185 -0.0011 0.0009 0.0015 3.6757 6.7141 Low frequencies --- 16.8448 23.9227 32.4980 Diagonal vibrational polarizability: 208.8010955 158.2717846 237.3377121 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 -- 16.7865 23.8575 32.4852 Red. masses -- 9.7141 4.4427 6.7677 Frc consts -- 0.0016 0.0015 0.0042 IR Inten -- 1.1975 0.3134 2.2451 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 -0.08 -0.09 0.02 2 9 0.21 -0.05 -0.21 -0.01 0.07 -0.01 0.01 0.01 0.02 3 9 -0.16 0.02 0.00 0.03 0.01 -0.00 0.07 -0.08 0.05 4 8 -0.09 0.02 -0.01 -0.05 0.02 -0.01 0.01 -0.08 -0.01 5 1 -0.09 0.01 -0.05 -0.05 0.03 0.01 0.01 -0.08 -0.02 6 7 0.11 0.01 0.14 -0.04 -0.09 0.03 -0.06 0.23 -0.13 7 7 0.02 0.02 0.10 -0.00 -0.07 -0.02 0.05 0.13 0.09 8 7 -0.02 0.03 0.10 -0.02 -0.05 0.00 0.01 0.03 -0.01 9 7 -0.14 0.00 -0.01 -0.00 0.02 0.00 -0.03 -0.07 -0.01 10 7 0.29 -0.03 0.10 -0.08 -0.05 -0.00 0.10 0.16 -0.04 11 6 0.10 0.00 0.12 -0.01 -0.10 -0.00 -0.00 0.24 0.01 12 6 0.03 0.02 0.12 -0.04 -0.06 0.03 -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 -0.03 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 0.06 -0.01 0.02 -0.01 0.03 18 6 0.09 -0.03 -0.17 0.03 0.05 -0.02 0.04 -0.01 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 0.00 -0.06 0.03 0.03 -0.01 0.05 -0.06 0.04 21 6 -0.18 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 0.09 0.02 0.01 -0.09 -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 0.06 -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 0.01 0.04 0.12 0.07 0.03 28 6 0.12 -0.02 0.05 -0.02 -0.02 0.00 0.01 0.06 -0.03 29 6 0.02 -0.02 0.05 -0.23 -0.04 -0.03 -0.13 0.02 -0.08 30 6 -0.05 -0.01 0.02 -0.20 -0.02 -0.03 -0.16 -0.03 -0.07 31 6 0.21 -0.02 0.08 -0.05 -0.03 0.00 0.06 0.11 -0.03 32 1 0.15 -0.00 0.13 0.00 -0.12 -0.01 0.01 0.33 0.07 33 1 0.01 0.03 0.13 -0.06 -0.05 0.05 -0.09 0.04 -0.25 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 -0.02 0.04 0.01 0.06 36 1 -0.21 0.02 -0.02 -0.04 0.02 -0.01 0.04 -0.09 0.02 37 1 -0.03 0.00 -0.01 0.12 0.02 0.02 -0.13 -0.05 0.02 38 1 0.08 -0.00 0.01 0.43 0.05 0.07 0.18 0.04 0.09 39 1 0.21 -0.01 0.05 0.37 0.03 0.07 0.23 0.11 0.08 40 1 0.01 -0.02 0.06 -0.41 -0.06 -0.06 -0.21 0.01 -0.13 41 1 -0.12 -0.01 0.02 -0.36 -0.04 -0.06 -0.26 -0.06 -0.11 42 1 -0.13 0.05 0.08 -0.00 -0.02 -0.02 0.04 -0.11 0.10 43 1 -0.13 0.05 0.12 -0.03 -0.02 0.01 0.02 -0.16 -0.04 4 5 6 A A A Frequencies -- 35.8603 43.7191 50.2489 Red. masses -- 8.5955 9.0082 7.3971 Frc consts -- 0.0065 0.0101 0.0110 IR Inten -- 0.7047 1.8442 0.7297 Atom AN X Y Z X Y Z X Y Z 1 16 -0.10 0.01 -0.06 0.15 -0.10 0.02 -0.08 -0.03 -0.02 2 9 -0.24 0.01 0.17 -0.02 0.18 -0.08 0.23 0.00 -0.06 3 9 0.06 0.01 -0.06 -0.11 -0.03 0.14 -0.13 0.06 0.16 4 8 0.08 0.02 -0.03 -0.08 -0.04 -0.08 0.11 0.02 0.01 5 1 0.08 0.00 -0.05 -0.08 -0.05 -0.04 0.12 0.01 -0.02 6 7 0.30 -0.07 0.10 0.17 -0.03 0.08 -0.04 -0.11 -0.01 7 7 0.06 -0.03 -0.02 -0.01 -0.03 0.04 -0.18 -0.05 -0.16 8 7 0.10 0.01 0.03 -0.02 -0.02 0.04 0.01 0.01 -0.07 9 7 -0.04 0.01 -0.04 -0.06 -0.12 -0.03 0.07 -0.02 0.01 10 7 0.17 -0.00 0.01 -0.03 0.23 -0.14 0.06 0.07 -0.02 11 6 0.18 -0.08 0.03 0.10 -0.03 0.06 -0.20 -0.12 -0.12 12 6 0.24 -0.02 0.10 0.09 -0.03 0.06 0.09 -0.03 0.02 13 6 0.05 0.05 0.01 -0.08 -0.03 0.03 0.07 0.07 -0.06 14 6 0.05 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 -0.04 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 0.02 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 0.02 0.09 -0.08 0.04 0.13 21 6 0.03 0.01 -0.03 -0.12 -0.09 -0.02 0.13 -0.00 0.04 22 6 -0.03 0.01 -0.04 -0.03 -0.11 -0.02 0.06 -0.02 0.01 23 6 -0.14 -0.00 -0.07 0.18 -0.09 0.04 -0.13 -0.03 -0.03 24 6 -0.09 0.00 -0.06 0.06 -0.10 0.00 -0.03 -0.03 -0.01 25 6 -0.08 -0.00 -0.05 0.04 -0.06 -0.01 -0.04 -0.02 -0.01 26 6 0.01 0.00 -0.04 -0.02 -0.02 0.01 0.01 -0.00 0.00 27 6 0.07 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 -0.01 0.01 -0.02 29 6 -0.08 -0.01 -0.04 0.08 0.02 -0.10 -0.06 -0.00 -0.04 30 6 -0.13 -0.01 -0.06 0.09 -0.04 -0.07 -0.08 -0.02 -0.04 31 6 0.10 -0.01 -0.01 -0.01 0.14 -0.10 0.03 0.04 -0.02 32 1 0.18 -0.11 0.01 0.14 -0.03 0.07 -0.33 -0.17 -0.17 33 1 0.30 0.00 0.15 0.11 -0.03 0.07 0.24 -0.00 0.10 34 1 -0.04 0.01 0.04 -0.02 0.06 -0.14 0.23 0.01 -0.06 35 1 -0.26 0.01 0.17 -0.08 0.18 0.11 -0.06 0.01 0.11 36 1 0.06 0.02 -0.02 -0.21 -0.10 -0.01 0.18 -0.01 0.07 37 1 -0.20 -0.01 -0.09 0.30 -0.08 0.07 -0.23 -0.04 -0.05 38 1 0.06 0.01 -0.04 -0.07 -0.03 0.06 0.05 0.00 0.02 39 1 0.15 0.01 -0.02 -0.10 0.08 0.01 0.07 0.03 0.02 40 1 -0.12 -0.02 -0.05 0.12 0.03 -0.15 -0.09 -0.01 -0.06 41 1 -0.20 -0.02 -0.07 0.15 -0.08 -0.10 -0.11 -0.04 -0.05 42 1 0.02 0.06 -0.02 -0.10 -0.03 0.04 0.04 0.09 -0.13 43 1 0.05 0.09 0.04 -0.10 -0.03 0.05 0.14 0.12 -0.06 7 8 9 A A A Frequencies -- 60.3575 74.4617 87.3404 Red. masses -- 10.2177 5.6947 8.3334 Frc consts -- 0.0219 0.0186 0.0375 IR Inten -- 0.7432 1.0357 0.5185 Atom AN X Y Z X Y Z X Y Z 1 16 0.27 0.02 0.05 0.02 0.02 -0.01 -0.04 -0.03 -0.10 2 9 -0.01 0.01 0.04 0.05 -0.02 -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 0.01 0.01 0.01 0.08 0.10 0.03 5 1 0.07 -0.00 0.07 0.01 0.02 -0.02 0.08 0.07 -0.01 6 7 -0.13 -0.04 0.01 -0.13 -0.04 -0.04 -0.22 -0.04 0.14 7 7 -0.05 -0.01 -0.03 0.33 -0.05 0.04 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 0.05 -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 -0.25 -0.04 -0.06 -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 0.03 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 -0.01 -0.01 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 0.13 -0.00 0.02 -0.00 0.02 -0.02 -0.02 -0.12 -0.08 24 6 -0.13 -0.02 -0.03 -0.00 0.03 -0.02 0.02 -0.13 -0.01 25 6 -0.23 -0.04 -0.05 -0.02 0.02 -0.02 0.04 -0.14 -0.01 26 6 -0.26 -0.04 -0.05 -0.03 0.01 -0.03 0.05 -0.10 0.02 27 6 -0.18 -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 -0.21 -0.03 -0.05 -0.03 0.02 -0.01 0.06 -0.13 -0.06 31 6 0.14 0.01 0.02 0.02 -0.02 0.00 0.00 0.07 -0.10 32 1 -0.18 -0.06 -0.05 0.43 -0.05 0.05 -0.05 -0.12 0.04 33 1 -0.03 0.01 0.05 -0.55 -0.03 -0.11 -0.26 0.08 0.20 34 1 -0.03 0.01 0.06 0.15 -0.01 -0.07 -0.02 0.03 0.13 35 1 0.08 0.00 -0.02 -0.21 -0.01 0.13 0.08 -0.07 -0.11 36 1 -0.14 0.02 -0.02 0.05 0.02 -0.01 -0.02 0.05 0.10 37 1 0.25 -0.00 0.03 -0.02 0.02 -0.02 -0.03 -0.14 -0.12 38 1 -0.31 -0.05 -0.06 -0.02 0.01 -0.03 0.05 -0.11 0.05 39 1 -0.17 -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 0.05 -0.08 -0.12 41 1 -0.21 -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 0.04 0.05 0.01 0.03 0.01 0.00 0.03 0.22 0.14 10 11 12 A A A Frequencies -- 104.7934 129.0579 139.1031 Red. masses -- 6.8601 7.7908 9.7251 Frc consts -- 0.0444 0.0765 0.1109 IR Inten -- 2.8486 1.9392 2.2391 Atom AN X Y Z X Y Z X Y Z 1 16 -0.01 -0.02 0.03 -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 0.03 3 9 -0.11 0.06 0.04 0.13 0.01 -0.17 -0.19 -0.01 0.13 4 8 -0.06 0.03 0.01 -0.19 0.03 0.04 -0.01 -0.03 -0.03 5 1 -0.06 0.03 0.10 -0.21 0.13 -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 0.13 9 7 0.15 -0.03 0.10 0.21 0.05 0.08 0.32 0.00 0.02 10 7 0.09 0.14 0.02 0.14 0.21 -0.04 0.20 -0.25 0.07 11 6 0.21 -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 -0.06 20 6 -0.03 0.04 -0.01 -0.00 0.01 -0.05 -0.03 -0.02 -0.01 21 6 0.09 0.01 0.07 0.04 0.08 0.01 0.05 -0.04 -0.01 22 6 0.12 -0.01 0.08 0.11 0.09 0.04 0.17 -0.04 0.01 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 0.03 0.00 0.06 -0.11 31 6 -0.01 0.03 0.04 -0.02 -0.01 -0.01 -0.03 -0.00 -0.07 32 1 0.36 -0.03 -0.08 -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 -0.05 0.01 37 1 -0.13 -0.06 0.00 -0.01 -0.01 -0.08 -0.12 0.00 -0.01 38 1 -0.03 -0.05 0.08 0.01 -0.07 0.00 0.03 0.08 -0.03 39 1 -0.08 -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 -- 157.3144 162.4186 178.9182 Red. masses -- 7.9211 9.3474 8.9367 Frc consts -- 0.1155 0.1453 0.1686 IR Inten -- 5.7988 9.5579 2.3538 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 0.00 -0.10 -0.03 0.05 3 9 0.15 -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 0.11 -0.04 6 7 -0.09 -0.05 0.08 -0.07 0.00 -0.02 -0.04 0.02 -0.07 7 7 0.08 0.06 -0.10 0.05 -0.01 0.02 0.03 -0.05 0.07 8 7 0.05 0.14 -0.01 0.12 -0.02 0.02 0.14 -0.10 0.03 9 7 0.10 -0.05 0.04 -0.00 0.12 -0.03 0.00 -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 -0.01 -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 -0.01 0.00 -0.08 0.08 -0.07 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 0.01 0.05 0.04 0.10 28 6 -0.09 0.01 0.08 -0.01 -0.19 0.11 0.08 0.05 0.10 29 6 -0.07 -0.00 0.07 -0.02 -0.12 0.17 0.04 0.02 0.07 30 6 -0.01 -0.00 0.08 -0.02 0.01 0.13 -0.05 -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 0.01 -0.02 -0.19 0.09 0.02 33 1 -0.11 0.15 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 0.03 37 1 -0.07 -0.02 0.10 -0.02 0.11 -0.03 -0.16 -0.05 0.06 38 1 0.01 0.01 0.10 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 -0.00 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 -0.01 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 -- 192.5197 226.2639 252.7416 Red. masses -- 7.6036 7.4523 6.9284 Frc consts -- 0.1660 0.2248 0.2608 IR Inten -- 1.7147 12.1888 1.1900 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 0.01 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 -0.25 -0.05 -0.07 0.04 -0.10 -0.03 0.04 -0.04 0.02 23 6 0.27 0.02 0.08 -0.07 0.08 0.10 -0.06 0.01 0.07 24 6 0.15 0.02 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 -- 276.7131 283.5315 292.2535 Red. masses -- 9.8963 5.8887 6.7044 Frc consts -- 0.4465 0.2789 0.3374 IR Inten -- 0.7699 3.6358 2.4590 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 -0.10 6 7 0.02 0.02 -0.08 -0.04 -0.01 -0.01 0.08 0.03 -0.01 7 7 0.00 -0.06 0.05 0.09 0.03 -0.06 -0.15 -0.07 0.12 8 7 0.03 -0.11 0.00 0.12 0.05 -0.01 -0.21 -0.13 0.02 9 7 -0.15 -0.00 0.05 0.02 -0.00 0.01 0.10 0.04 0.04 10 7 0.11 -0.05 -0.14 -0.11 -0.02 -0.07 -0.08 -0.02 -0.03 11 6 -0.01 0.03 0.00 -0.02 -0.02 -0.05 0.03 0.04 0.09 12 6 0.05 -0.07 -0.09 0.06 0.04 0.02 -0.10 -0.09 -0.06 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 0.13 0.03 0.02 24 6 -0.08 0.00 0.05 0.12 0.02 0.04 0.10 0.02 0.03 25 6 0.06 -0.00 0.02 -0.09 0.01 -0.02 -0.05 -0.02 -0.00 26 6 0.12 -0.04 -0.02 -0.17 -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 0.03 -0.08 -0.05 -0.08 0.12 0.13 0.16 33 1 0.09 -0.12 -0.16 0.09 0.06 0.06 -0.14 -0.14 -0.15 34 1 -0.06 -0.02 -0.01 -0.03 -0.01 -0.00 0.00 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 -0.15 -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 0.00 -0.03 -0.03 -0.02 0.01 0.01 40 1 0.02 -0.02 -0.05 -0.00 -0.01 0.02 -0.01 -0.00 -0.02 41 1 0.18 -0.04 -0.08 -0.25 -0.01 -0.06 -0.17 -0.05 -0.06 42 1 0.15 -0.01 -0.10 0.03 0.00 0.04 -0.03 0.02 -0.14 43 1 0.08 0.02 0.04 0.03 -0.01 -0.02 0.01 0.07 0.06 22 23 24 A A A Frequencies -- 316.3656 341.7332 355.4940 Red. masses -- 10.0147 7.7635 4.6770 Frc consts -- 0.5906 0.5342 0.3482 IR Inten -- 2.4846 10.7355 12.2509 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 0.06 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 0.07 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 -0.00 16 6 -0.01 -0.03 0.01 0.01 -0.06 0.04 0.02 0.00 -0.03 17 6 -0.00 -0.01 0.00 0.02 -0.04 0.02 -0.00 -0.00 -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 0.00 0.14 -0.11 -0.00 -0.02 -0.00 -0.02 -0.00 0.01 26 6 0.00 0.16 -0.10 0.02 -0.00 0.02 0.03 -0.00 0.01 27 6 0.01 0.04 -0.03 0.01 0.01 0.01 0.02 -0.00 0.00 28 6 -0.04 -0.00 0.15 -0.03 0.01 0.01 -0.03 -0.01 -0.02 29 6 -0.04 0.02 0.16 0.01 -0.00 -0.00 0.01 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 -0.04 -0.03 0.20 -0.03 0.02 0.01 -0.04 -0.01 -0.03 32 1 0.07 0.07 0.10 0.06 -0.13 -0.06 0.10 0.02 0.09 33 1 -0.08 -0.06 -0.05 -0.09 0.18 0.21 -0.15 0.00 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 0.02 -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 0.12 -0.05 -0.10 0.11 0.01 -0.05 0.22 0.02 0.06 38 1 0.01 0.17 -0.14 0.02 -0.01 0.03 0.04 -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 -- 374.9522 398.4311 404.3468 Red. masses -- 8.1662 4.0427 2.9584 Frc consts -- 0.6764 0.3781 0.2850 IR Inten -- 1.6228 15.4809 0.0133 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 0.18 -0.05 -0.08 -0.00 0.00 0.00 0.00 4 8 -0.00 0.01 -0.00 0.09 -0.09 0.15 -0.00 -0.01 0.01 5 1 -0.00 0.02 0.05 0.10 -0.15 -0.15 -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 0.02 0.04 -0.06 0.13 -0.03 0.00 0.00 -0.00 17 6 -0.25 -0.02 0.09 -0.05 0.15 -0.03 0.00 0.00 -0.00 18 6 -0.30 -0.02 0.19 -0.05 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 -0.01 0.01 0.00 0.00 23 6 0.01 0.01 0.01 0.00 0.01 -0.01 -0.00 -0.00 -0.00 24 6 -0.01 0.00 -0.00 -0.00 0.01 -0.01 -0.01 -0.00 -0.00 25 6 -0.00 -0.01 0.00 -0.00 -0.01 0.00 0.01 0.00 0.00 26 6 0.00 -0.01 0.01 -0.00 -0.01 0.01 -0.20 -0.03 -0.04 27 6 0.00 0.00 0.00 0.00 0.00 0.01 0.20 0.03 0.04 28 6 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 29 6 0.00 -0.00 -0.00 0.00 -0.01 -0.01 -0.20 -0.03 -0.04 30 6 0.01 -0.01 0.00 0.01 -0.02 0.00 0.21 0.03 0.04 31 6 -0.01 0.00 -0.00 -0.00 0.01 -0.00 -0.00 -0.00 -0.00 32 1 0.02 0.01 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 0.19 -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 -- 409.5711 448.8059 449.8909 Red. masses -- 2.6006 6.2247 8.0505 Frc consts -- 0.2570 0.7387 0.9600 IR Inten -- 1.3419 44.9358 127.4144 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 0.03 -0.03 2 9 0.03 -0.08 0.06 -0.06 -0.08 -0.07 0.16 0.20 0.18 3 9 0.01 -0.01 -0.00 0.08 0.05 0.06 -0.20 -0.11 -0.20 4 8 -0.03 -0.10 0.08 0.06 -0.02 -0.03 -0.04 -0.01 -0.07 5 1 -0.03 -0.10 -0.02 0.08 -0.13 -0.21 -0.05 0.06 -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 0.01 -0.00 -0.00 9 7 -0.03 0.01 -0.01 0.02 -0.11 0.18 0.02 -0.04 0.09 10 7 0.01 0.00 0.01 0.07 0.03 -0.05 0.04 0.01 -0.03 11 6 -0.02 0.02 0.02 -0.01 -0.01 -0.04 -0.00 -0.00 -0.02 12 6 0.03 -0.04 -0.02 0.04 0.01 -0.01 0.01 -0.00 -0.02 13 6 -0.10 0.14 -0.05 -0.02 -0.05 0.02 0.00 0.02 0.01 14 6 -0.04 -0.09 -0.01 -0.06 -0.00 0.06 -0.01 -0.01 0.02 15 6 -0.02 -0.02 -0.00 -0.06 0.03 0.05 0.02 -0.10 0.04 16 6 0.02 0.06 -0.07 0.02 0.07 -0.07 0.06 -0.13 0.09 17 6 -0.01 0.08 -0.04 -0.05 -0.01 -0.10 0.10 0.06 0.24 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 0.03 -0.08 0.01 0.07 0.14 -0.14 20 6 0.01 -0.01 -0.01 0.01 0.03 0.10 -0.06 -0.11 -0.21 21 6 0.10 -0.04 0.01 -0.06 -0.00 0.10 -0.05 -0.02 0.04 22 6 0.01 0.00 0.00 0.03 0.01 0.14 0.02 -0.00 0.07 23 6 0.03 0.01 -0.01 0.10 -0.15 0.02 0.06 -0.06 0.00 24 6 -0.03 0.00 -0.01 -0.06 -0.16 0.10 -0.04 -0.06 0.05 25 6 -0.02 -0.01 -0.00 -0.17 0.11 -0.03 -0.10 0.05 -0.01 26 6 0.02 -0.00 0.01 0.00 0.11 -0.07 -0.00 0.04 -0.02 27 6 0.00 0.00 0.00 0.10 0.01 -0.04 0.06 0.00 -0.01 28 6 -0.02 0.00 -0.00 -0.05 -0.04 -0.03 -0.03 -0.02 -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 0.08 0.01 31 6 -0.03 0.00 -0.00 -0.13 -0.14 -0.04 -0.08 -0.06 -0.03 32 1 -0.05 0.06 0.04 -0.03 -0.02 -0.05 -0.01 0.00 -0.01 33 1 0.06 -0.07 -0.07 0.07 0.01 -0.00 0.02 -0.01 -0.02 34 1 -0.00 0.06 -0.13 0.08 0.06 -0.08 0.03 -0.13 -0.08 35 1 -0.03 0.14 0.01 0.00 0.12 0.02 -0.18 -0.21 0.04 36 1 0.26 -0.03 0.00 -0.10 -0.00 0.08 -0.10 -0.02 0.00 37 1 0.08 0.01 0.00 0.20 -0.25 -0.10 0.10 -0.10 -0.05 38 1 0.05 -0.00 0.02 0.12 0.14 -0.17 0.07 0.06 -0.06 39 1 0.01 0.01 0.01 0.24 -0.01 -0.04 0.14 0.01 0.00 40 1 0.07 0.01 0.00 0.19 0.09 0.21 0.12 0.05 0.10 41 1 0.00 -0.01 -0.00 0.07 0.23 0.06 0.05 0.10 0.03 42 1 -0.42 0.28 -0.37 0.07 -0.09 0.13 -0.06 0.05 -0.05 43 1 0.11 0.53 0.17 -0.10 -0.17 -0.04 0.06 0.09 0.03 31 32 33 A A A Frequencies -- 458.2307 482.8607 492.6687 Red. masses -- 5.5508 4.8806 1.1732 Frc consts -- 0.6867 0.6704 0.1678 IR Inten -- 0.7032 15.1171 27.9626 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 0.01 0.02 3 9 -0.01 -0.02 -0.02 0.04 -0.00 -0.03 -0.01 -0.03 -0.00 4 8 0.00 -0.03 -0.03 0.06 -0.01 0.04 0.02 -0.01 -0.02 5 1 0.01 -0.05 0.05 0.08 -0.09 -0.39 0.03 -0.12 0.97 6 7 -0.01 -0.00 -0.01 -0.02 -0.01 -0.00 -0.01 -0.00 0.00 7 7 0.02 -0.00 -0.01 0.04 0.00 -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 -0.01 -0.00 10 7 -0.10 -0.00 -0.06 -0.00 -0.00 0.03 0.00 0.01 0.01 11 6 -0.00 -0.00 -0.01 -0.01 -0.01 -0.01 -0.00 -0.00 -0.00 12 6 0.02 0.00 -0.00 0.03 0.01 0.01 0.00 0.01 0.01 13 6 -0.01 -0.00 0.00 -0.05 -0.06 -0.01 -0.02 -0.02 -0.00 14 6 -0.00 -0.03 0.05 -0.06 0.02 -0.01 -0.01 -0.01 0.00 15 6 -0.05 -0.01 0.05 -0.24 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 0.25 0.01 -0.17 0.01 0.02 -0.03 20 6 -0.03 -0.01 -0.00 -0.21 0.06 0.13 -0.02 0.02 -0.02 21 6 0.05 -0.02 0.09 0.02 -0.00 0.00 0.01 0.00 -0.01 22 6 -0.12 -0.01 0.05 0.00 -0.02 -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 -0.05 0.01 -0.01 -0.00 25 6 0.27 0.11 0.06 -0.00 -0.04 -0.01 -0.01 -0.00 -0.02 26 6 0.02 0.07 -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 -0.01 0.01 0.01 -0.00 0.00 0.01 29 6 -0.17 0.03 -0.00 0.01 -0.03 -0.02 0.01 -0.00 0.00 30 6 -0.00 0.10 0.01 0.01 -0.06 -0.00 -0.00 -0.00 -0.01 31 6 0.26 -0.04 0.05 -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 0.42 -0.02 -0.21 0.01 0.00 0.09 35 1 -0.11 0.05 0.04 -0.22 -0.02 0.18 -0.10 -0.02 0.04 36 1 0.18 -0.01 0.09 0.07 -0.00 0.04 -0.00 0.00 -0.03 37 1 -0.19 -0.17 -0.14 -0.02 0.11 0.05 0.03 -0.02 -0.00 38 1 -0.14 0.05 -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 -0.02 0.02 0.03 -0.02 -0.06 0.03 0.00 -0.00 41 1 -0.19 0.10 -0.01 0.02 -0.07 -0.01 0.00 0.01 -0.00 42 1 -0.04 0.01 -0.01 0.09 -0.13 0.15 -0.02 -0.02 0.02 43 1 0.03 0.02 0.00 -0.20 -0.23 -0.06 -0.03 -0.04 -0.01 34 35 36 A A A Frequencies -- 537.9157 542.4592 556.0761 Red. masses -- 5.8646 7.3598 6.7440 Frc consts -- 0.9998 1.2760 1.2287 IR Inten -- 402.7460 30.5914 6.5527 Atom AN X Y Z X Y Z X Y Z 1 16 0.03 -0.02 -0.05 -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 -0.01 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 -0.20 0.03 -0.09 -0.40 0.08 -0.15 -0.05 6 7 -0.02 -0.00 -0.00 -0.01 -0.00 -0.00 -0.02 -0.00 -0.00 7 7 0.04 0.00 -0.00 0.02 0.00 -0.00 0.03 0.00 -0.00 8 7 0.01 0.00 0.00 0.01 0.00 0.00 0.01 0.00 0.00 9 7 0.02 0.00 0.01 0.01 -0.06 0.02 -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 0.02 0.00 0.00 0.03 0.00 0.00 13 6 -0.13 -0.03 -0.03 -0.05 -0.01 -0.01 -0.13 -0.03 -0.02 14 6 -0.11 -0.03 -0.05 -0.05 -0.02 -0.02 -0.11 0.04 -0.05 15 6 -0.01 0.16 -0.08 -0.00 0.08 -0.03 -0.03 -0.02 -0.03 16 6 0.02 -0.06 0.09 0.00 -0.02 0.05 0.00 -0.04 -0.02 17 6 0.08 -0.14 0.02 0.04 -0.07 0.01 -0.00 -0.00 0.03 18 6 0.04 -0.14 0.04 0.02 -0.07 0.01 0.03 -0.01 0.04 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 -0.14 0.03 0.09 -0.07 0.07 -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 -0.01 -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 -0.11 -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 -0.07 -0.38 -0.03 -0.04 -0.18 -0.02 0.08 -0.01 0.00 36 1 0.32 -0.06 0.05 0.16 -0.04 0.05 -0.32 0.07 -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 0.05 -0.08 -0.28 0.01 -0.00 -0.00 41 1 -0.02 0.03 0.04 0.03 -0.04 -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 -0.06 -0.01 -0.07 -0.01 -0.00 -0.27 -0.15 -0.03 37 38 39 A A A Frequencies -- 563.7855 572.9517 577.7389 Red. masses -- 4.0007 7.1446 3.6402 Frc consts -- 0.7492 1.3819 0.7159 IR Inten -- 44.9360 5.0195 34.0447 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 -0.01 -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 -0.21 -0.01 0.02 -0.02 -0.05 0.09 -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 0.06 -0.02 0.03 15 6 -0.09 -0.06 0.04 -0.00 0.01 0.02 -0.01 0.01 0.04 16 6 -0.08 -0.01 -0.00 -0.01 0.01 0.01 -0.04 0.03 0.03 17 6 0.22 0.02 -0.15 0.04 -0.00 -0.03 0.11 -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 -0.15 -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 -0.01 -0.00 -0.21 0.12 -0.02 0.02 -0.01 28 6 0.03 0.01 0.01 -0.02 -0.17 0.06 -0.21 -0.01 -0.05 29 6 0.02 -0.01 -0.01 0.02 -0.25 0.03 -0.03 0.02 -0.00 30 6 -0.01 -0.02 -0.01 0.01 0.10 -0.08 0.05 -0.00 0.02 31 6 -0.06 0.01 0.00 0.01 0.52 -0.18 0.24 -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 -0.04 -0.00 -0.01 34 1 -0.39 -0.00 0.08 -0.05 0.02 0.03 -0.14 0.03 0.09 35 1 -0.34 0.10 0.34 -0.08 0.00 0.04 -0.24 0.01 0.14 36 1 0.27 0.10 0.13 -0.02 -0.03 0.04 0.08 -0.04 0.02 37 1 -0.03 0.06 0.03 0.01 -0.07 -0.03 -0.06 0.02 -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 0.34 0.08 0.08 40 1 -0.02 -0.01 -0.03 0.03 -0.28 0.23 0.32 0.07 0.05 41 1 -0.06 -0.02 -0.02 0.01 0.27 0.06 0.42 0.02 0.08 42 1 0.03 -0.10 0.13 0.01 0.01 -0.01 0.03 0.04 -0.04 43 1 -0.29 -0.19 -0.03 0.04 0.02 0.01 0.15 0.07 0.02 40 41 42 A A A Frequencies -- 585.3174 598.4855 632.3530 Red. masses -- 3.7183 7.6841 8.8154 Frc consts -- 0.7506 1.6216 2.0769 IR Inten -- 33.7075 54.6196 422.2687 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 0.20 0.02 2 9 -0.05 -0.01 -0.01 -0.01 0.10 -0.02 0.07 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 -0.06 -0.02 0.03 -0.02 -0.06 -0.06 0.04 0.10 0.05 5 1 -0.09 0.17 -0.17 -0.02 -0.03 -0.14 0.06 -0.02 0.01 6 7 0.02 0.01 0.02 -0.01 -0.01 -0.05 -0.05 0.00 0.00 7 7 -0.05 0.00 0.01 0.05 -0.01 -0.03 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 -0.06 -0.05 -0.05 -0.06 0.19 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 -0.05 -0.02 0.00 0.01 12 6 -0.05 -0.00 0.01 0.05 0.01 -0.03 0.08 -0.01 0.02 13 6 0.12 0.02 -0.01 0.01 0.02 0.10 -0.13 -0.01 -0.06 14 6 0.10 -0.03 -0.01 0.00 -0.06 0.21 -0.07 0.08 -0.03 15 6 -0.04 0.02 0.07 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 0.09 0.02 17 6 0.22 -0.03 -0.16 0.01 0.01 0.02 -0.02 0.05 0.07 18 6 -0.07 -0.00 0.03 -0.12 -0.05 -0.21 -0.08 -0.03 -0.18 19 6 0.02 0.02 -0.05 -0.16 -0.16 -0.11 -0.12 -0.33 -0.02 20 6 -0.02 0.03 -0.00 0.07 0.04 -0.09 0.12 -0.05 -0.03 21 6 -0.03 -0.06 -0.06 -0.09 -0.08 0.19 0.04 -0.13 -0.03 22 6 0.20 -0.05 0.02 0.06 0.01 0.19 0.02 -0.30 -0.16 23 6 0.02 -0.01 0.02 0.02 0.14 -0.07 -0.02 0.01 0.07 24 6 -0.03 -0.01 -0.00 -0.01 0.11 -0.03 0.00 0.00 -0.05 25 6 0.06 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 -0.02 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 -0.01 0.02 0.01 0.01 -0.03 -0.03 -0.01 0.04 0.04 30 6 -0.01 0.00 0.01 0.01 -0.05 -0.02 -0.01 -0.01 0.06 31 6 -0.07 -0.04 -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 0.18 0.13 0.15 0.12 0.15 0.09 -0.03 35 1 -0.44 -0.01 0.29 -0.11 -0.13 -0.26 -0.02 -0.02 -0.20 36 1 -0.35 -0.08 -0.12 -0.30 -0.09 0.10 0.00 -0.16 0.25 37 1 0.02 -0.03 -0.01 -0.04 0.23 0.04 0.04 -0.05 -0.02 38 1 -0.15 -0.03 0.00 -0.01 -0.05 -0.05 -0.02 -0.02 0.11 39 1 -0.16 0.01 0.00 -0.01 -0.02 -0.11 -0.03 0.08 0.12 40 1 -0.14 0.00 -0.01 -0.01 -0.02 -0.10 -0.01 0.04 0.05 41 1 -0.14 -0.03 -0.02 -0.02 -0.06 -0.03 -0.00 -0.04 0.04 42 1 0.04 0.06 -0.09 -0.09 0.06 0.01 0.04 -0.08 0.07 43 1 0.21 0.11 0.01 0.17 0.13 0.08 -0.30 -0.17 -0.08 43 44 45 A A A Frequencies -- 649.2615 660.2506 663.0013 Red. masses -- 6.6732 4.1945 6.5448 Frc consts -- 1.6574 1.0773 1.6950 IR Inten -- 547.5113 53.6954 43.0699 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 0.01 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 -0.08 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 0.02 0.01 0.03 0.13 -0.01 -0.01 -0.08 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 0.26 0.00 0.07 -0.14 -0.00 -0.04 9 7 -0.02 -0.02 0.03 0.09 -0.01 0.02 -0.03 -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 0.10 -0.00 0.05 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 0.07 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 -0.02 19 6 -0.04 -0.22 -0.12 -0.02 -0.06 -0.01 0.01 -0.05 -0.05 20 6 -0.08 0.04 0.07 0.01 -0.00 0.00 -0.08 0.02 0.05 21 6 0.04 0.24 -0.16 -0.01 0.00 0.00 0.02 0.10 -0.07 22 6 -0.02 0.26 -0.09 -0.04 -0.01 -0.01 0.00 0.10 -0.03 23 6 -0.01 -0.09 0.03 0.02 -0.01 0.01 0.00 -0.09 0.02 24 6 0.04 -0.08 0.02 -0.15 -0.02 -0.03 0.05 -0.05 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 0.07 0.06 -0.07 -0.05 0.05 -0.20 -0.17 27 6 -0.02 -0.01 0.12 -0.01 0.01 -0.09 0.05 0.02 -0.24 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 -0.05 0.06 0.06 -0.05 0.18 0.19 30 6 0.01 0.05 -0.11 0.02 -0.02 0.11 -0.06 -0.05 0.28 31 6 0.01 -0.10 0.02 -0.01 0.08 -0.03 -0.01 0.23 -0.09 32 1 0.01 -0.00 0.02 -0.02 -0.00 -0.03 0.02 -0.00 0.03 33 1 -0.14 0.02 0.02 -0.63 0.00 -0.16 0.34 0.01 0.11 34 1 -0.02 0.08 0.09 0.01 0.01 0.00 -0.08 0.02 0.05 35 1 -0.20 -0.13 -0.12 -0.01 -0.02 -0.04 -0.07 -0.04 -0.01 36 1 0.18 0.26 -0.36 0.17 0.00 0.07 0.03 0.11 -0.16 37 1 -0.09 -0.09 0.03 0.37 -0.00 0.07 -0.12 -0.14 -0.07 38 1 -0.01 0.13 0.03 -0.04 -0.09 -0.04 0.07 -0.21 -0.11 39 1 0.01 -0.03 0.10 -0.13 0.00 -0.11 0.08 0.06 -0.21 40 1 0.04 -0.07 0.00 -0.16 0.05 0.02 -0.02 0.19 0.16 41 1 0.02 0.09 -0.08 -0.07 -0.04 0.08 -0.03 -0.07 0.26 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 0.13 0.05 0.01 -0.09 46 47 48 A A A Frequencies -- 664.2937 691.5269 693.1958 Red. masses -- 3.3814 3.7373 5.5701 Frc consts -- 0.8791 1.0530 1.5770 IR Inten -- 1.2879 39.4334 16.1353 Atom AN X Y Z X Y Z X Y Z 1 16 -0.00 0.01 0.00 0.00 0.00 -0.00 0.01 0.02 -0.03 2 9 0.00 -0.00 -0.00 0.00 0.00 0.00 0.03 0.02 0.04 3 9 -0.00 0.00 0.01 0.00 -0.00 -0.00 0.03 0.01 -0.02 4 8 0.00 -0.00 0.00 0.00 0.00 -0.00 0.03 0.05 0.01 5 1 0.01 -0.03 -0.03 0.00 -0.00 0.00 0.05 -0.08 -0.03 6 7 0.06 -0.00 0.01 0.26 -0.00 0.05 -0.04 -0.02 -0.06 7 7 -0.07 0.00 -0.02 0.23 0.00 0.04 -0.04 -0.02 -0.05 8 7 0.12 -0.00 0.03 -0.08 -0.00 -0.02 0.03 0.01 0.04 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 0.06 -0.02 -0.04 12 6 -0.08 0.00 -0.02 -0.11 0.01 -0.01 0.02 0.01 -0.04 13 6 -0.02 -0.01 -0.01 -0.01 -0.01 -0.00 -0.13 0.02 0.12 14 6 -0.02 0.00 -0.02 -0.00 0.00 0.01 -0.09 0.04 0.02 15 6 -0.07 0.01 0.04 0.05 -0.00 -0.04 0.29 -0.02 -0.26 16 6 0.03 -0.01 -0.02 -0.01 -0.00 0.01 -0.10 -0.02 0.03 17 6 -0.02 -0.00 0.02 0.01 -0.00 -0.01 0.09 0.00 -0.05 18 6 0.02 -0.00 -0.01 -0.01 0.00 0.01 -0.08 -0.01 0.05 19 6 -0.03 0.01 0.02 0.01 -0.00 -0.01 0.09 -0.06 -0.06 20 6 0.06 -0.00 -0.05 -0.04 0.00 0.03 -0.23 0.03 0.17 21 6 0.05 0.00 0.02 0.00 -0.01 0.01 0.01 -0.08 0.10 22 6 0.07 -0.01 0.01 0.00 -0.01 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 -0.01 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 0.01 -0.00 -0.00 -0.00 -0.02 -0.01 -0.03 31 6 0.00 0.02 -0.01 -0.00 -0.00 0.00 -0.00 -0.01 0.02 32 1 -0.02 -0.00 -0.01 -0.79 0.00 -0.14 0.14 -0.00 -0.02 33 1 -0.29 0.01 -0.05 -0.36 0.02 -0.04 0.07 -0.01 -0.08 34 1 0.09 -0.01 -0.05 -0.08 0.00 0.04 -0.49 -0.01 0.22 35 1 0.03 -0.01 -0.02 0.00 0.00 -0.00 0.04 -0.01 -0.03 36 1 -0.16 -0.00 -0.02 0.01 -0.01 0.03 0.18 -0.09 0.29 37 1 -0.67 -0.05 -0.15 -0.01 0.01 -0.00 -0.13 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 0.05 0.07 0.01 -0.00 -0.00 0.09 -0.00 -0.02 41 1 0.09 0.01 0.04 0.00 -0.00 -0.00 0.02 -0.01 -0.04 42 1 -0.02 -0.01 0.04 -0.01 -0.01 -0.02 -0.12 0.00 0.17 43 1 -0.08 -0.01 0.03 -0.01 -0.01 -0.01 -0.19 -0.02 0.13 49 50 51 A A A Frequencies -- 738.5060 740.6269 771.8958 Red. masses -- 2.5673 5.7256 6.1600 Frc consts -- 0.8250 1.8504 2.1624 IR Inten -- 27.2783 131.7159 25.7871 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 -0.01 -0.01 -0.01 -0.05 -0.04 -0.08 -0.07 -0.05 -0.12 3 9 -0.01 -0.01 -0.01 -0.05 -0.05 -0.05 -0.15 -0.15 -0.17 4 8 -0.00 -0.01 -0.01 -0.01 -0.08 -0.07 0.02 0.01 0.01 5 1 -0.00 -0.01 -0.02 0.00 -0.13 -0.05 0.04 -0.07 -0.05 6 7 0.00 -0.00 -0.01 0.01 -0.03 -0.11 -0.01 0.01 0.06 7 7 0.01 -0.00 -0.01 0.03 -0.03 -0.08 -0.03 0.03 0.03 8 7 -0.01 0.00 0.01 -0.07 0.02 0.08 0.09 -0.01 -0.04 9 7 0.00 -0.01 -0.02 0.02 -0.11 -0.13 0.02 0.00 0.01 10 7 -0.01 -0.01 -0.01 0.02 -0.02 -0.05 -0.00 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 0.01 -0.01 0.02 0.04 -0.08 -0.00 -0.02 0.04 13 6 0.01 0.01 0.05 -0.04 0.03 0.33 -0.14 -0.07 -0.21 14 6 -0.00 -0.01 0.02 -0.02 -0.05 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 0.01 0.01 0.01 0.04 0.08 0.06 0.11 0.27 0.15 17 6 -0.00 -0.00 -0.00 -0.02 -0.01 -0.00 -0.01 -0.03 -0.01 18 6 0.01 0.00 0.00 0.03 0.02 0.03 0.07 -0.02 0.13 19 6 0.00 0.01 0.00 0.02 0.07 0.02 0.07 -0.04 0.09 20 6 0.00 -0.00 -0.00 -0.00 -0.01 -0.01 0.01 -0.01 0.05 21 6 -0.02 0.03 -0.01 -0.01 0.21 -0.01 0.02 0.01 0.02 22 6 0.04 0.01 -0.01 0.05 0.03 -0.13 -0.03 -0.01 -0.01 23 6 -0.11 -0.02 -0.02 0.04 -0.04 0.01 0.03 0.01 0.01 24 6 -0.01 -0.01 -0.01 0.03 -0.02 -0.07 -0.04 0.00 -0.00 25 6 0.18 0.02 0.03 -0.05 -0.02 -0.05 0.02 0.01 0.01 26 6 -0.09 -0.00 -0.01 0.01 0.05 0.04 -0.00 -0.01 -0.00 27 6 0.10 0.02 0.02 -0.04 0.03 0.04 0.02 -0.01 0.00 28 6 -0.19 -0.02 -0.03 0.05 0.02 0.03 -0.03 -0.00 -0.01 29 6 0.10 0.01 0.03 -0.04 -0.01 0.04 0.02 0.01 -0.00 30 6 -0.11 -0.02 -0.01 0.02 -0.03 0.07 -0.00 0.01 -0.01 31 6 0.05 0.01 0.00 -0.01 -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 -0.02 0.13 -0.02 -0.16 -0.19 0.03 0.08 34 1 0.03 0.01 0.00 0.12 0.08 0.08 0.13 0.28 0.41 35 1 -0.01 0.01 0.01 0.00 0.05 0.07 0.17 0.14 0.15 36 1 0.08 0.03 -0.00 0.22 0.22 -0.02 -0.25 -0.00 0.02 37 1 0.75 0.03 0.16 -0.27 -0.07 -0.07 -0.11 -0.00 -0.03 38 1 -0.29 -0.03 -0.04 0.07 0.04 0.12 -0.06 -0.02 -0.03 39 1 0.21 0.03 0.04 -0.08 0.04 0.03 -0.00 -0.01 0.00 40 1 0.24 0.03 0.06 -0.07 -0.01 0.02 -0.01 0.00 -0.00 41 1 -0.26 -0.03 -0.03 0.06 0.03 0.11 -0.06 -0.01 -0.03 42 1 -0.01 0.02 0.03 -0.20 0.09 0.27 -0.15 -0.08 -0.20 43 1 0.03 0.02 0.05 0.08 0.15 0.34 -0.14 -0.02 -0.17 52 53 54 A A A Frequencies -- 776.9490 789.3151 810.0922 Red. masses -- 2.0315 6.7322 3.1243 Frc consts -- 0.7225 2.4712 1.2080 IR Inten -- 60.0366 19.6427 142.4363 Atom AN X Y Z X Y Z X Y Z 1 16 0.01 0.00 0.00 -0.01 -0.00 0.03 -0.00 0.02 0.01 2 9 -0.00 -0.00 -0.01 0.00 0.00 0.01 -0.01 -0.01 -0.01 3 9 -0.01 -0.01 -0.01 0.00 0.00 -0.00 0.04 0.04 0.04 4 8 0.00 0.00 0.00 0.00 0.04 0.01 -0.00 -0.07 -0.07 5 1 0.00 -0.00 -0.02 0.01 0.03 -0.01 0.00 -0.12 -0.06 6 7 -0.00 0.00 0.00 -0.00 0.01 0.02 -0.02 0.01 0.04 7 7 -0.00 0.00 0.00 -0.01 0.01 0.01 -0.02 0.03 0.01 8 7 0.00 -0.00 -0.00 0.02 -0.00 -0.02 0.05 -0.01 -0.04 9 7 -0.04 -0.00 -0.01 -0.02 0.14 0.03 0.04 -0.08 -0.06 10 7 0.01 0.00 0.00 0.05 -0.07 -0.19 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 -0.00 -0.00 -0.01 -0.00 -0.00 -0.06 -0.01 -0.07 -0.13 14 6 -0.00 0.00 -0.01 -0.01 0.01 0.00 -0.00 -0.01 0.13 15 6 0.01 0.01 0.01 0.01 0.00 -0.03 0.03 -0.07 0.01 16 6 0.01 0.02 0.01 0.00 -0.01 -0.01 0.03 -0.08 -0.03 17 6 -0.00 -0.00 -0.00 0.01 0.00 -0.00 0.01 0.01 0.00 18 6 0.01 -0.00 0.01 -0.01 -0.00 0.01 -0.07 0.03 -0.01 19 6 0.00 -0.01 0.01 0.00 -0.00 0.00 -0.01 0.08 -0.04 20 6 0.00 -0.00 0.00 -0.00 0.00 0.01 -0.03 -0.01 -0.01 21 6 -0.02 -0.01 -0.01 -0.00 -0.10 0.04 0.03 0.19 0.16 22 6 0.03 0.01 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 -0.11 -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 -0.00 -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 -0.01 0.00 0.01 -0.05 0.00 0.02 -0.31 0.04 0.05 34 1 0.03 0.02 0.02 -0.10 -0.01 0.03 -0.38 -0.07 0.07 35 1 0.00 0.01 0.02 0.08 -0.00 -0.05 0.16 -0.05 -0.23 36 1 0.08 -0.00 0.01 -0.09 -0.11 0.04 -0.55 0.17 0.15 37 1 0.83 0.05 0.19 -0.04 -0.01 0.07 0.15 0.06 0.04 38 1 0.27 0.04 0.05 -0.11 0.26 0.29 -0.00 0.00 0.03 39 1 0.03 0.00 -0.00 -0.00 0.11 -0.13 -0.01 0.01 0.01 40 1 0.05 0.01 0.01 0.02 -0.17 -0.03 0.01 -0.01 -0.01 41 1 0.29 0.04 0.06 -0.10 0.07 0.43 0.02 -0.01 0.02 42 1 0.00 -0.00 -0.01 0.04 -0.02 -0.05 -0.09 -0.03 -0.21 43 1 -0.00 -0.00 -0.01 -0.03 -0.04 -0.08 0.14 0.05 -0.12 55 56 57 A A A Frequencies -- 831.6778 839.1369 841.5699 Red. masses -- 1.4419 1.5358 1.3665 Frc consts -- 0.5876 0.6372 0.5702 IR Inten -- 25.9455 47.2962 12.5608 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 -0.00 -0.00 5 1 -0.00 -0.01 -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 0.00 0.00 -0.00 11 6 -0.01 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 12 6 -0.17 -0.00 -0.03 0.05 -0.00 0.00 -0.00 -0.00 0.00 13 6 -0.00 0.00 -0.01 0.03 0.03 0.03 0.01 0.00 -0.01 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 -0.03 -0.00 0.02 -0.12 -0.01 0.09 0.00 -0.00 0.00 19 6 0.00 0.01 -0.00 0.01 -0.00 0.00 -0.00 -0.00 0.00 20 6 0.00 -0.00 -0.00 0.03 -0.01 -0.01 -0.00 0.00 0.00 21 6 0.02 0.01 0.01 -0.00 -0.04 -0.04 -0.02 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 -0.22 0.00 -0.05 0.02 -0.00 0.01 34 1 -0.15 0.01 0.08 -0.27 0.03 0.17 -0.04 0.00 0.02 35 1 0.18 -0.02 -0.14 0.70 -0.04 -0.52 -0.00 -0.00 0.01 36 1 -0.14 0.01 -0.02 0.10 -0.03 -0.08 0.07 0.01 0.02 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 -0.24 -0.03 -0.05 41 1 0.01 0.00 0.00 0.00 0.01 -0.01 -0.24 -0.03 -0.04 42 1 0.00 -0.00 -0.00 0.08 0.01 0.05 0.02 0.00 -0.01 43 1 -0.02 -0.01 -0.00 -0.02 -0.03 0.01 0.01 -0.00 -0.01 58 59 60 A A A Frequencies -- 846.4502 852.2329 860.9080 Red. masses -- 1.5085 1.7739 1.6029 Frc consts -- 0.6368 0.7591 0.7000 IR Inten -- 10.3973 84.8270 27.2360 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 -0.01 -0.04 -0.01 -0.00 0.00 0.00 5 1 -0.00 0.07 0.04 0.01 -0.15 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 -0.00 -0.00 0.01 0.01 0.00 -0.00 -0.00 8 7 -0.00 0.00 0.01 0.02 -0.01 -0.03 -0.00 0.00 0.00 9 7 0.01 0.01 0.01 -0.02 -0.04 -0.02 0.02 0.00 0.00 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 0.02 0.08 -0.00 -0.07 -0.00 0.00 0.00 14 6 0.03 -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 -0.07 0.01 0.04 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 0.02 -0.00 -0.00 0.00 0.00 0.00 21 6 0.08 -0.01 0.02 -0.14 0.05 0.01 0.00 -0.00 -0.00 22 6 -0.03 -0.00 -0.01 0.05 -0.03 0.01 -0.01 0.00 -0.00 23 6 -0.00 -0.01 -0.01 0.00 0.04 0.02 0.03 -0.00 0.01 24 6 -0.01 -0.00 -0.00 0.00 0.01 0.01 -0.08 -0.01 -0.02 25 6 0.00 0.00 0.00 0.00 0.00 -0.00 0.12 0.02 0.02 26 6 -0.01 -0.00 -0.00 0.01 0.01 -0.00 -0.04 -0.00 -0.01 27 6 -0.01 -0.00 -0.00 0.01 0.01 -0.01 -0.02 -0.00 -0.00 28 6 0.00 0.00 0.00 -0.00 0.00 0.00 0.08 0.01 0.02 29 6 0.00 0.00 0.00 -0.00 -0.02 -0.00 -0.11 -0.02 -0.02 30 6 0.00 0.00 0.00 -0.00 -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 -0.00 -0.00 -0.01 0.02 -0.01 0.01 -0.00 0.00 -0.00 33 1 -0.00 0.00 -0.01 0.09 -0.01 0.05 -0.00 -0.00 -0.00 34 1 0.70 -0.04 -0.38 0.47 -0.01 -0.22 -0.00 0.00 0.00 35 1 0.22 0.01 -0.18 0.19 0.01 -0.12 -0.00 0.00 0.00 36 1 -0.43 -0.02 -0.09 0.66 0.07 0.25 -0.02 -0.00 -0.01 37 1 0.08 -0.00 0.01 -0.13 0.04 0.01 -0.07 -0.01 -0.01 38 1 0.07 0.01 0.01 -0.05 0.00 0.00 0.11 0.02 0.02 39 1 0.06 0.01 0.01 -0.05 -0.00 -0.03 0.13 0.02 0.03 40 1 -0.03 -0.00 -0.00 0.04 -0.01 -0.01 0.72 0.09 0.15 41 1 -0.03 -0.00 -0.00 0.03 -0.01 0.02 0.58 0.07 0.11 42 1 -0.10 -0.01 0.05 0.12 -0.00 -0.13 -0.00 0.00 0.00 43 1 -0.06 0.01 0.04 0.12 0.00 -0.09 -0.00 -0.00 0.00 61 62 63 A A A Frequencies -- 881.6359 883.1732 907.0621 Red. masses -- 1.8342 2.5641 4.7065 Frc consts -- 0.8400 1.1784 2.2815 IR Inten -- 164.9206 263.7539 59.4583 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 -0.01 -0.12 2 9 -0.02 -0.01 -0.02 0.03 0.02 0.04 -0.01 -0.01 -0.02 3 9 0.02 0.02 0.02 -0.03 -0.03 -0.03 0.01 0.00 0.01 4 8 0.01 0.08 0.00 -0.03 -0.12 -0.00 0.03 0.11 0.02 5 1 0.02 0.07 0.00 -0.04 -0.09 -0.00 0.02 0.17 -0.01 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 0.01 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 -0.04 -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 0.08 -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 -0.07 0.02 -0.00 0.04 -0.01 20 6 -0.02 -0.03 -0.01 0.03 0.05 0.02 0.01 -0.01 -0.01 21 6 -0.04 -0.03 -0.02 0.07 0.05 0.03 -0.01 0.01 -0.11 22 6 0.02 0.01 0.00 -0.03 -0.02 -0.01 0.01 0.01 -0.02 23 6 0.01 -0.02 -0.05 -0.02 0.04 0.08 -0.06 0.12 0.26 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 0.02 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 -0.10 0.02 31 6 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.01 32 1 0.90 -0.02 0.15 0.78 0.02 0.15 0.01 -0.03 -0.01 33 1 -0.06 0.01 0.01 -0.09 -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 -0.02 -0.33 0.03 0.02 0.20 0.03 -0.25 37 1 -0.00 -0.05 -0.09 0.00 0.08 0.14 -0.13 0.24 0.43 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 0.02 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 -0.14 -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 0.12 0.13 64 65 66 A A A Frequencies -- 930.7853 939.3533 963.4910 Red. masses -- 3.4247 4.4399 6.4101 Frc consts -- 1.7481 2.3083 3.5060 IR Inten -- 396.0046 68.6793 17.8349 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 0.05 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 -0.08 0.03 -0.00 -0.04 0.01 0.03 -0.13 -0.19 8 7 -0.00 0.02 0.00 0.01 0.01 -0.00 -0.01 -0.14 0.02 9 7 -0.01 -0.10 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 0.32 -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 -0.05 0.05 -0.00 0.00 -0.00 28 6 -0.00 0.00 0.01 0.00 -0.01 -0.02 0.00 0.00 0.00 29 6 0.01 -0.07 -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 -0.34 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 0.06 -0.01 -0.03 0.03 0.00 0.05 -0.04 -0.01 -0.04 37 1 0.04 0.02 -0.23 -0.14 0.00 0.63 0.01 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 -0.03 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 -- 968.7057 986.7900 995.9842 Red. masses -- 1.3210 1.3177 3.5088 Frc consts -- 0.7304 0.7560 2.0507 IR Inten -- 0.8290 0.1496 179.1047 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.01 2 9 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.03 0.02 0.04 3 9 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.01 -0.01 -0.01 4 8 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.01 -0.07 -0.02 5 1 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.12 0.60 0.04 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 -0.01 10 7 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 11 6 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.01 12 6 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.01 -0.00 0.00 13 6 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.21 0.07 -0.06 14 6 0.00 0.00 0.00 0.00 -0.00 0.00 0.30 -0.03 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 0.01 -0.15 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 0.23 0.04 0.05 37 1 -0.02 -0.01 0.00 -0.01 -0.00 -0.00 -0.00 0.01 -0.02 38 1 -0.64 -0.09 -0.12 0.00 0.00 -0.00 0.00 -0.00 0.00 39 1 0.72 0.09 0.14 -0.01 -0.00 -0.00 -0.00 -0.01 0.02 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 -- 1022.0183 1032.6562 1035.8140 Red. masses -- 3.5515 3.8212 3.2243 Frc consts -- 2.1856 2.4009 2.0382 IR Inten -- 104.7101 733.4538 105.7067 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 -0.00 -0.01 -0.00 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 0.02 -0.02 6 7 0.00 0.02 -0.01 -0.00 -0.03 0.01 -0.00 -0.03 0.01 7 7 -0.01 -0.16 0.05 0.01 0.18 -0.04 0.01 0.18 -0.03 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 0.04 0.01 0.01 -0.05 -0.00 10 7 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.01 11 6 0.00 0.00 -0.02 -0.01 0.01 0.05 -0.01 0.01 0.05 12 6 -0.01 0.04 0.00 0.01 -0.13 -0.02 0.01 -0.15 -0.02 13 6 0.06 0.09 -0.07 -0.01 0.03 0.03 -0.01 0.07 0.01 14 6 -0.16 -0.18 0.18 0.02 0.03 -0.08 -0.02 -0.04 0.08 15 6 0.04 -0.05 -0.01 0.05 -0.14 0.09 0.00 0.01 -0.02 16 6 -0.04 0.10 -0.04 -0.04 0.22 -0.07 -0.00 -0.01 -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 0.04 0.03 -0.18 0.06 0.00 0.00 0.00 19 6 -0.01 0.05 -0.02 -0.01 0.10 -0.04 -0.00 -0.00 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 0.02 -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 0.03 -0.00 -0.04 0.03 -0.00 0.04 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 0.16 -0.04 27 6 -0.00 0.00 0.00 -0.00 0.05 -0.02 0.00 -0.15 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 -0.06 0.01 -0.02 0.16 -0.03 30 6 0.00 0.00 -0.00 -0.00 0.04 -0.02 0.01 -0.14 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 -0.21 -0.06 33 1 -0.02 0.07 0.04 0.00 -0.20 -0.13 -0.00 -0.24 -0.16 34 1 -0.01 0.10 -0.23 -0.12 0.23 -0.38 0.01 -0.01 -0.01 35 1 -0.10 -0.25 0.04 -0.09 -0.52 -0.07 -0.00 0.02 0.02 36 1 -0.11 -0.01 -0.51 0.06 0.02 0.14 -0.03 -0.01 -0.24 37 1 -0.02 0.08 0.10 -0.01 -0.05 0.02 -0.01 0.08 0.05 38 1 -0.01 -0.02 0.04 -0.01 -0.07 0.10 0.03 0.20 -0.29 39 1 0.00 0.01 0.01 -0.02 0.12 0.03 0.06 -0.36 -0.09 40 1 -0.00 -0.00 0.01 -0.01 -0.07 0.07 0.04 0.21 -0.27 41 1 -0.00 0.01 0.00 -0.02 0.12 0.04 0.06 -0.38 -0.12 42 1 0.16 0.01 0.17 0.04 0.01 0.07 0.13 0.01 0.14 43 1 0.08 -0.19 -0.36 -0.18 -0.03 0.10 -0.12 -0.07 -0.03 73 74 75 A A A Frequencies -- 1036.8006 1091.2219 1138.7313 Red. masses -- 3.4352 2.0564 1.3364 Frc consts -- 2.1757 1.4427 1.0210 IR Inten -- 220.6218 21.2235 17.3110 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 0.02 -0.00 0.00 -0.00 -0.00 -0.00 0.00 7 7 0.01 0.18 -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 -0.04 -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 0.02 0.06 0.00 -0.00 -0.00 -0.00 0.00 0.00 12 6 0.01 -0.16 -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 0.16 0.01 0.02 -0.06 -0.00 -0.00 0.01 15 6 -0.02 0.07 -0.07 0.00 -0.01 0.01 0.00 0.00 0.00 16 6 0.00 -0.10 0.02 0.00 0.01 0.00 -0.00 -0.00 -0.00 17 6 0.01 0.00 0.01 0.00 -0.00 0.00 -0.00 0.00 -0.00 18 6 -0.00 0.07 -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 0.07 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 0.02 -0.01 0.00 0.11 -0.04 0.00 -0.02 -0.01 24 6 0.00 -0.02 -0.00 0.02 -0.07 -0.08 -0.00 -0.01 0.01 25 6 -0.00 0.00 0.01 0.03 -0.06 -0.13 -0.01 -0.03 0.05 26 6 0.01 -0.13 0.03 0.00 -0.02 0.01 -0.02 0.06 0.04 27 6 -0.00 0.12 -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 -0.13 0.03 -0.02 0.07 0.04 -0.01 0.03 0.05 30 6 -0.00 0.12 -0.06 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 -0.20 -0.06 0.00 -0.00 -0.00 -0.00 0.00 0.00 33 1 -0.00 -0.24 -0.15 -0.00 0.02 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 -0.06 -0.02 -0.32 0.01 -0.02 0.03 -0.01 0.00 0.02 37 1 0.00 0.04 0.01 -0.16 0.59 0.58 0.00 -0.02 -0.02 38 1 -0.03 -0.18 0.26 -0.07 -0.08 0.31 -0.06 0.02 0.32 39 1 -0.05 0.29 0.08 0.01 -0.05 0.02 0.09 -0.24 -0.31 40 1 -0.03 -0.17 0.25 -0.05 0.05 0.21 -0.10 -0.05 0.53 41 1 -0.05 0.32 0.09 -0.02 0.13 0.02 0.14 -0.44 -0.44 42 1 0.15 -0.00 0.15 -0.01 0.00 -0.04 -0.00 -0.00 0.01 43 1 -0.09 -0.08 -0.08 -0.03 0.02 0.07 0.01 -0.00 -0.01 76 77 78 A A A Frequencies -- 1156.3665 1162.6361 1179.1622 Red. masses -- 1.9035 1.9031 1.8841 Frc consts -- 1.4997 1.5157 1.5435 IR Inten -- 59.2469 28.7036 223.9415 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 -0.04 6 7 -0.00 0.01 0.02 0.00 -0.09 -0.02 -0.00 0.00 -0.00 7 7 -0.00 -0.03 0.03 0.00 0.00 -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 -0.02 -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 -0.02 -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 -0.08 0.22 0.72 -0.00 0.02 0.01 34 1 0.10 -0.00 0.24 0.01 -0.00 0.03 0.28 0.04 0.53 35 1 0.02 0.07 0.00 0.01 0.02 0.01 0.24 0.62 0.29 36 1 -0.04 0.05 0.32 -0.01 0.00 0.03 0.04 0.02 -0.18 37 1 -0.00 0.01 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.01 38 1 -0.00 -0.01 0.02 -0.00 -0.00 0.00 -0.01 -0.00 0.03 39 1 -0.00 0.00 0.01 -0.00 0.00 0.00 0.01 -0.02 -0.01 40 1 -0.00 0.01 0.01 -0.00 0.00 0.00 0.00 0.00 -0.00 41 1 -0.01 0.03 0.02 -0.00 0.00 0.00 0.00 -0.00 -0.00 42 1 -0.42 0.06 0.48 -0.10 0.02 0.14 0.01 -0.00 -0.05 43 1 0.29 -0.06 -0.28 0.01 0.01 0.05 -0.04 -0.02 0.02 79 80 81 A A A Frequencies -- 1201.4763 1205.2386 1222.1553 Red. masses -- 1.2129 1.4456 1.4932 Frc consts -- 1.0316 1.2372 1.3141 IR Inten -- 6.2525 9.7493 19.6742 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 0.01 -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 -0.01 0.00 0.03 -0.07 0.07 -0.00 -0.02 0.00 21 6 -0.00 -0.01 0.01 -0.00 0.01 0.01 0.00 -0.02 -0.01 22 6 -0.00 0.01 0.01 -0.00 -0.01 0.01 -0.00 0.01 -0.00 23 6 -0.00 0.00 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 -0.25 -0.04 -0.10 -0.04 36 1 -0.00 -0.01 0.01 0.00 0.02 -0.04 -0.00 -0.02 -0.01 37 1 -0.01 0.05 0.06 0.01 -0.03 -0.04 -0.01 0.02 0.03 38 1 0.07 0.08 -0.41 -0.00 -0.01 0.03 0.00 0.00 -0.01 39 1 -0.15 0.51 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 -0.02 -0.07 -0.04 -0.02 -0.05 43 1 -0.01 0.00 0.00 -0.06 0.00 0.04 0.06 0.03 -0.03 82 83 84 A A A Frequencies -- 1237.3904 1242.1515 1245.1207 Red. masses -- 3.5481 3.4815 2.9746 Frc consts -- 3.2008 3.1649 2.7171 IR Inten -- 104.9633 80.4890 20.4456 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 0.00 0.01 2 9 0.00 0.01 0.01 -0.03 -0.04 -0.04 0.04 0.05 0.06 3 9 -0.01 -0.01 -0.01 0.03 0.03 0.03 -0.02 -0.02 -0.03 4 8 0.00 0.02 0.01 -0.00 -0.06 -0.00 -0.00 0.00 -0.00 5 1 -0.00 0.06 0.02 -0.01 -0.02 -0.02 0.01 -0.06 -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 0.00 8 7 -0.02 -0.04 0.04 0.03 0.08 -0.09 0.00 0.01 -0.01 9 7 -0.00 -0.01 0.02 0.01 -0.05 -0.04 0.01 -0.04 -0.04 10 7 0.02 -0.04 -0.10 0.01 -0.02 -0.06 0.01 -0.01 -0.04 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 -0.00 -0.00 13 6 0.01 0.02 -0.02 -0.01 -0.05 0.04 -0.01 0.00 -0.00 14 6 -0.00 -0.09 -0.07 0.01 0.19 0.07 -0.01 0.02 0.01 15 6 0.01 -0.01 0.02 -0.04 0.04 -0.07 0.06 -0.04 0.08 16 6 0.00 -0.01 0.00 0.01 0.03 0.01 -0.02 -0.03 -0.03 17 6 -0.01 -0.02 -0.01 0.06 0.09 0.08 -0.09 -0.12 -0.12 18 6 -0.01 -0.01 -0.01 0.04 0.03 0.05 -0.05 -0.03 -0.07 19 6 -0.01 0.01 -0.01 0.01 -0.07 0.03 -0.00 0.10 -0.02 20 6 0.02 0.04 0.02 -0.08 -0.09 -0.09 0.08 0.04 0.11 21 6 -0.01 0.05 0.03 0.01 -0.09 -0.01 -0.00 -0.07 0.00 22 6 -0.01 -0.04 0.05 -0.01 0.10 0.01 0.00 0.13 -0.03 23 6 -0.03 0.08 0.10 0.00 -0.03 -0.00 0.02 -0.07 -0.05 24 6 -0.01 0.04 0.02 0.00 0.02 -0.02 0.01 0.00 -0.04 25 6 0.04 -0.04 -0.15 -0.01 0.04 0.03 -0.03 0.07 0.11 26 6 0.03 -0.09 -0.08 0.02 -0.06 -0.04 0.01 -0.04 -0.01 27 6 -0.02 0.01 0.10 -0.01 0.02 0.02 0.00 0.02 -0.01 28 6 -0.07 0.10 0.27 -0.04 0.06 0.17 -0.03 0.03 0.11 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 -0.01 -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 0.00 34 1 -0.04 -0.01 -0.07 0.03 0.05 0.05 0.05 -0.04 0.09 35 1 0.06 0.15 0.05 -0.11 -0.39 -0.10 0.04 0.28 0.05 36 1 0.04 0.07 -0.13 0.00 -0.08 -0.08 -0.11 -0.13 0.49 37 1 0.13 -0.34 -0.47 -0.02 0.04 0.11 -0.09 0.22 0.34 38 1 0.07 -0.07 -0.29 0.05 -0.02 -0.28 0.04 0.01 -0.25 39 1 -0.02 -0.01 0.11 0.00 -0.01 0.01 0.02 -0.03 -0.05 40 1 -0.02 0.07 0.08 0.04 0.03 -0.20 0.06 0.02 -0.31 41 1 0.09 -0.21 -0.32 0.09 -0.28 -0.28 0.07 -0.25 -0.22 42 1 0.16 -0.01 -0.09 -0.37 0.03 0.17 0.01 -0.00 0.00 43 1 -0.16 -0.02 0.08 0.29 0.05 -0.11 0.02 0.01 -0.02 85 86 87 A A A Frequencies -- 1258.5189 1273.3055 1304.1025 Red. masses -- 2.7270 3.4047 1.9668 Frc consts -- 2.5448 3.2523 1.9707 IR Inten -- 32.4142 194.5400 106.2021 Atom AN X Y Z X Y Z X Y Z 1 16 -0.00 0.01 0.02 0.00 -0.00 -0.01 0.00 -0.01 -0.00 2 9 -0.02 -0.02 -0.03 -0.02 -0.03 -0.03 -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 0.04 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 -0.04 0.00 -0.06 -0.01 0.00 -0.01 16 6 0.02 0.01 0.02 0.02 0.02 0.03 -0.00 0.01 -0.00 17 6 0.05 0.06 0.07 0.05 0.07 0.08 0.00 0.01 0.00 18 6 0.02 0.01 0.03 0.03 0.00 0.04 0.01 0.01 0.02 19 6 -0.00 -0.05 0.00 -0.01 -0.06 -0.01 -0.00 -0.01 -0.01 20 6 -0.04 0.01 -0.06 -0.05 0.01 -0.07 -0.02 -0.03 -0.03 21 6 -0.00 0.09 -0.00 -0.04 -0.04 0.11 0.01 -0.03 -0.08 22 6 0.02 -0.13 -0.03 -0.02 0.21 0.06 0.02 0.05 -0.08 23 6 0.03 -0.05 -0.11 -0.00 -0.06 0.03 -0.01 0.05 0.03 24 6 0.01 -0.08 -0.03 0.00 0.12 -0.05 -0.01 -0.06 0.05 25 6 -0.03 0.03 0.12 -0.01 0.08 0.00 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 0.01 -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 0.03 0.00 0.01 0.00 -0.04 34 1 -0.02 0.02 -0.03 0.01 0.03 0.03 0.04 0.01 0.06 35 1 0.01 -0.05 0.02 0.03 0.01 0.05 -0.00 -0.05 -0.00 36 1 0.01 0.09 -0.00 -0.13 -0.10 0.67 -0.15 -0.12 0.60 37 1 -0.14 0.44 0.54 0.04 -0.20 -0.14 0.01 -0.02 -0.07 38 1 0.06 0.05 -0.37 -0.05 -0.05 0.28 0.03 0.03 -0.17 39 1 0.00 0.02 -0.02 0.01 -0.03 -0.04 0.01 -0.05 -0.03 40 1 0.05 0.02 -0.27 0.02 -0.01 -0.09 -0.04 -0.01 0.18 41 1 0.04 -0.13 -0.13 0.03 -0.15 -0.07 -0.04 0.17 0.12 42 1 0.21 -0.01 -0.08 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 -- 1309.6583 1324.8519 1334.1467 Red. masses -- 2.5037 1.3956 1.7511 Frc consts -- 2.5302 1.4433 1.8364 IR Inten -- 9.8417 75.5503 62.3249 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 0.50 0.04 6 7 0.01 0.15 -0.03 -0.00 -0.00 0.01 0.00 0.02 -0.01 7 7 0.03 -0.01 -0.16 -0.00 -0.01 0.01 0.01 0.00 -0.02 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 -0.01 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 0.02 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 0.00 -0.00 0.01 0.01 0.01 0.01 0.01 0.01 17 6 0.00 0.01 0.00 0.01 0.01 0.01 0.01 0.01 0.01 18 6 0.01 0.00 0.01 -0.00 -0.01 -0.00 0.00 -0.01 0.00 19 6 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.01 20 6 -0.01 -0.01 -0.02 -0.00 0.01 -0.00 -0.01 0.00 -0.01 21 6 0.01 -0.02 -0.04 0.01 -0.01 0.01 0.03 -0.01 -0.06 22 6 0.01 0.03 -0.04 -0.00 0.03 -0.01 0.03 -0.01 -0.12 23 6 -0.01 0.03 0.01 -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 0.01 -0.01 0.04 0.06 33 1 -0.03 0.12 0.24 -0.00 -0.01 -0.02 -0.01 0.01 0.06 34 1 0.03 0.01 0.05 -0.00 0.01 -0.01 0.01 0.01 0.01 35 1 0.00 -0.03 -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 0.29 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 0.12 -0.06 -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 -0.27 0.01 0.23 0.08 0.01 -0.02 0.39 0.02 -0.28 91 92 93 A A A Frequencies -- 1345.9162 1360.5518 1368.6734 Red. masses -- 1.6071 2.1343 4.8934 Frc consts -- 1.7152 2.3277 5.4009 IR Inten -- 98.7528 38.4468 142.3978 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 0.14 0.01 6 7 0.01 0.03 -0.06 -0.02 -0.04 0.10 0.00 0.01 -0.01 7 7 0.01 0.03 -0.05 -0.01 -0.03 0.06 0.00 -0.00 -0.01 8 7 0.00 -0.06 0.08 0.04 0.07 -0.16 -0.02 -0.01 0.03 9 7 0.00 -0.02 -0.00 -0.01 -0.01 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 -0.10 0.02 0.03 -0.10 -0.00 0.12 0.07 -0.00 -0.06 14 6 0.03 0.03 -0.06 0.06 -0.04 -0.01 -0.03 0.01 0.09 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 0.01 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 -0.12 -0.05 24 6 0.00 0.05 -0.03 -0.00 0.05 -0.02 -0.00 0.23 -0.06 25 6 -0.00 0.02 0.01 -0.00 0.02 -0.01 -0.00 0.17 -0.10 26 6 -0.00 -0.02 0.02 0.00 -0.01 0.01 0.00 -0.08 0.04 27 6 -0.00 -0.01 0.01 -0.00 -0.01 0.01 0.00 -0.08 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 -0.03 -0.02 33 1 -0.01 0.02 0.10 0.03 -0.08 -0.22 -0.01 0.03 0.05 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 -0.10 0.00 -0.01 -0.01 -0.01 -0.10 0.10 39 1 0.04 -0.14 -0.10 0.02 -0.07 -0.04 0.07 -0.31 -0.13 40 1 -0.02 -0.05 0.15 -0.01 -0.03 0.08 -0.06 -0.14 0.40 41 1 -0.01 0.04 0.05 -0.00 0.00 0.02 -0.00 -0.05 0.05 42 1 0.28 -0.07 0.01 0.65 -0.10 -0.47 -0.35 0.06 0.19 43 1 0.62 0.02 -0.54 0.01 0.15 0.18 -0.26 -0.06 0.14 94 95 96 A A A Frequencies -- 1386.6002 1399.0257 1408.0541 Red. masses -- 6.6767 8.5899 4.8480 Frc consts -- 7.5633 9.9057 5.6630 IR Inten -- 10.5941 348.5209 24.1014 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 -0.00 0.00 0.00 -0.01 0.00 0.00 -0.00 2 9 0.01 -0.02 0.01 0.00 0.00 0.00 -0.00 -0.00 -0.00 3 9 -0.02 -0.03 -0.01 -0.00 -0.00 -0.00 0.00 0.00 0.00 4 8 -0.02 0.01 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 5 1 0.03 -0.20 -0.03 0.01 -0.06 0.01 0.00 -0.03 -0.00 6 7 0.00 0.01 -0.02 -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 0.17 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 0.16 -0.00 -0.00 0.01 10 7 -0.00 -0.00 0.00 0.00 -0.01 0.00 0.00 -0.00 -0.00 11 6 0.00 -0.01 -0.01 0.00 0.01 -0.00 0.03 -0.23 -0.22 12 6 -0.00 -0.01 0.03 0.00 0.01 -0.00 -0.05 -0.11 0.30 13 6 -0.02 -0.01 0.00 0.03 0.01 -0.02 0.01 -0.04 -0.01 14 6 0.02 0.05 -0.03 0.02 -0.01 0.01 0.01 -0.01 0.02 15 6 0.02 -0.29 0.08 0.01 0.09 -0.00 -0.00 0.01 -0.01 16 6 0.04 -0.11 0.09 -0.02 -0.00 -0.04 -0.00 0.01 -0.00 17 6 -0.11 0.36 -0.20 0.02 -0.06 0.02 0.01 -0.02 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 -0.02 0.00 21 6 -0.01 -0.02 0.03 -0.02 -0.02 0.06 -0.00 -0.00 -0.00 22 6 -0.00 0.01 0.01 0.02 0.01 -0.10 0.00 0.00 -0.01 23 6 -0.00 -0.00 0.01 0.01 -0.15 0.00 0.00 -0.00 -0.00 24 6 0.00 0.01 -0.01 -0.00 0.37 -0.14 -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 -0.45 -0.20 34 1 0.27 -0.13 0.48 -0.04 -0.00 -0.06 -0.00 0.01 -0.01 35 1 0.03 -0.23 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 -0.09 0.11 -0.00 0.00 0.00 38 1 0.01 0.03 -0.07 0.03 0.05 -0.19 -0.00 -0.00 0.00 39 1 0.00 0.02 -0.01 0.05 -0.15 -0.17 -0.00 -0.00 0.00 40 1 0.00 0.02 -0.02 -0.05 -0.00 0.26 -0.00 -0.00 0.01 41 1 -0.01 0.04 0.02 -0.05 0.17 0.12 -0.00 0.00 0.00 42 1 0.04 -0.03 0.02 -0.10 0.02 0.07 0.11 0.01 -0.41 43 1 0.13 0.04 -0.08 -0.13 -0.02 0.08 -0.22 -0.06 0.14 97 98 99 A A A Frequencies -- 1422.5962 1442.6973 1462.6480 Red. masses -- 3.9486 1.3409 3.7352 Frc consts -- 4.7083 1.6443 4.7080 IR Inten -- 139.4219 44.8445 53.9998 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 0.01 0.01 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 0.02 0.01 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 -0.00 -0.01 -0.01 -0.00 15 6 0.15 0.14 0.19 0.02 0.00 0.03 -0.00 0.01 -0.00 16 6 -0.08 -0.12 -0.11 -0.02 -0.01 -0.03 0.02 -0.00 0.03 17 6 -0.09 -0.05 -0.14 0.00 0.00 0.00 -0.02 -0.02 -0.03 18 6 0.11 0.21 0.15 0.03 0.03 0.04 -0.01 0.01 -0.01 19 6 -0.04 -0.12 -0.05 -0.03 -0.02 -0.04 0.03 -0.00 0.04 20 6 -0.06 0.01 -0.10 0.00 0.00 0.00 -0.02 -0.00 -0.03 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 -0.01 24 6 0.00 -0.02 0.00 0.00 -0.00 -0.01 -0.01 -0.11 0.08 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 -0.20 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 -0.05 -0.00 -0.09 35 1 -0.13 -0.65 -0.23 0.01 -0.06 -0.01 -0.02 -0.05 -0.04 36 1 -0.01 0.00 0.07 0.00 -0.00 0.01 -0.02 0.00 0.09 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 -0.00 -0.06 -0.20 0.42 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 0.32 41 1 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.08 -0.39 -0.15 42 1 -0.06 0.10 -0.26 0.39 -0.25 0.46 0.06 -0.02 -0.04 43 1 -0.08 -0.25 -0.16 0.15 0.58 0.39 0.01 0.03 0.02 100 101 102 A A A Frequencies -- 1464.4767 1473.4432 1477.9550 Red. masses -- 3.9376 3.1522 4.4156 Frc consts -- 4.9756 4.0320 5.6828 IR Inten -- 217.7384 39.3754 481.9781 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 0.02 0.03 0.03 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 0.00 -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 -0.00 -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 -0.01 -0.01 -0.00 -0.01 0.01 0.03 0.03 -0.16 10 7 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.01 -0.01 -0.02 11 6 0.00 -0.01 -0.01 -0.01 0.09 0.08 -0.00 0.01 0.01 12 6 -0.00 -0.01 0.00 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 0.01 0.02 16 6 0.11 -0.02 0.18 0.00 -0.00 0.00 -0.02 -0.01 -0.03 17 6 -0.11 -0.11 -0.16 0.00 -0.00 0.00 0.01 0.03 0.02 18 6 -0.06 0.01 -0.09 -0.01 -0.01 -0.01 0.01 -0.01 0.01 19 6 0.17 -0.00 0.25 0.01 0.00 0.01 -0.02 -0.00 -0.03 20 6 -0.11 -0.02 -0.15 -0.00 -0.00 -0.00 0.02 -0.00 0.02 21 6 0.00 0.01 -0.01 0.00 0.01 -0.01 0.00 0.02 -0.02 22 6 -0.00 0.00 0.01 -0.00 -0.01 0.02 -0.01 -0.00 0.06 23 6 0.01 -0.03 -0.01 -0.00 -0.00 0.00 0.05 -0.19 -0.15 24 6 -0.01 0.04 0.02 0.00 0.02 -0.03 -0.09 0.15 0.35 25 6 0.00 -0.02 0.00 -0.00 -0.01 0.01 0.02 -0.03 -0.06 26 6 -0.01 0.02 0.03 -0.00 0.00 0.02 0.01 0.04 -0.09 27 6 0.01 -0.02 -0.03 0.00 0.00 -0.01 0.01 -0.07 -0.00 28 6 -0.00 -0.02 0.02 0.00 -0.01 0.00 -0.02 0.01 0.10 29 6 -0.01 0.02 0.03 -0.00 0.00 0.01 -0.00 0.08 -0.03 30 6 0.01 -0.03 -0.05 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 -0.32 -0.03 -0.57 -0.01 -0.00 -0.01 0.05 -0.01 0.10 35 1 -0.15 -0.18 -0.18 -0.00 0.01 -0.00 0.02 0.03 0.03 36 1 -0.03 -0.00 0.11 -0.01 0.01 0.03 -0.00 0.02 0.02 37 1 -0.01 0.01 0.05 0.00 -0.01 -0.02 -0.11 0.20 0.43 38 1 0.00 0.03 -0.05 0.01 0.02 -0.05 -0.05 -0.01 0.26 39 1 -0.02 0.10 0.05 -0.00 0.01 -0.01 -0.09 0.25 0.27 40 1 -0.00 0.04 -0.02 0.00 0.01 -0.03 -0.07 0.02 0.33 41 1 -0.02 0.10 0.05 -0.00 0.02 0.00 -0.07 0.25 0.22 42 1 0.21 -0.11 0.17 0.09 0.06 -0.72 0.01 0.00 -0.04 43 1 0.06 0.23 0.15 -0.18 -0.24 -0.05 -0.01 -0.01 0.00 103 104 105 A A A Frequencies -- 1552.9186 1555.3405 1567.8371 Red. masses -- 3.9337 3.8991 5.9118 Frc consts -- 5.5892 5.5573 8.5619 IR Inten -- 55.4616 135.8706 220.9651 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 -0.04 -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 0.14 -0.00 0.03 0.02 12 6 -0.03 0.04 0.17 -0.04 0.06 0.24 -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 0.20 0.07 16 6 0.01 0.03 0.01 -0.00 -0.01 -0.00 -0.03 -0.11 -0.03 17 6 0.01 -0.07 0.02 -0.00 0.03 -0.01 -0.01 0.22 -0.05 18 6 0.00 0.05 0.00 -0.00 -0.02 -0.00 -0.03 -0.18 -0.03 19 6 0.01 -0.01 0.01 -0.00 0.01 -0.01 0.00 0.06 -0.00 20 6 -0.00 0.04 -0.01 0.00 -0.02 0.01 -0.00 -0.16 0.03 21 6 -0.05 -0.06 0.16 0.02 0.02 -0.08 0.06 0.08 -0.24 22 6 0.04 0.05 -0.16 -0.02 -0.02 0.07 -0.06 -0.07 0.24 23 6 -0.01 0.05 0.03 0.01 -0.04 -0.02 -0.01 0.04 0.03 24 6 0.02 -0.09 -0.06 -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 -0.09 -0.01 -0.04 0.07 0.00 0.02 -0.04 27 6 0.02 -0.10 -0.04 -0.02 0.08 0.04 0.02 -0.05 -0.05 28 6 -0.03 0.05 0.11 0.02 -0.03 -0.10 -0.02 -0.01 0.12 29 6 0.02 0.04 -0.10 -0.01 -0.04 0.09 0.02 0.05 -0.13 30 6 0.02 -0.08 -0.02 -0.01 0.08 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 -0.33 -0.12 0.03 -0.43 -0.16 0.00 -0.07 -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 -0.13 0.09 35 1 -0.02 -0.03 -0.03 0.01 0.01 0.01 0.06 0.12 0.12 36 1 0.07 -0.02 -0.23 -0.03 0.01 0.11 -0.11 0.03 0.36 37 1 0.02 -0.02 -0.07 -0.02 0.03 0.08 0.03 -0.09 -0.16 38 1 -0.07 -0.03 0.38 0.06 0.02 -0.31 -0.04 -0.02 0.25 39 1 -0.07 0.21 0.23 0.06 -0.18 -0.19 -0.05 0.18 0.15 40 1 -0.06 -0.03 0.32 0.05 0.03 -0.28 -0.06 -0.02 0.31 41 1 -0.06 0.18 0.21 0.06 -0.16 -0.19 -0.06 0.17 0.21 42 1 -0.02 -0.00 0.02 0.02 -0.02 0.05 0.06 -0.02 0.03 43 1 -0.05 0.02 0.07 -0.03 0.05 0.10 0.02 0.05 0.03 106 107 108 A A A Frequencies -- 1574.5311 1615.8871 1642.0760 Red. masses -- 8.3297 6.9774 8.2192 Frc consts -- 12.1669 10.7341 13.0576 IR Inten -- 871.3167 0.7262 216.3054 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 0.33 0.09 0.00 0.01 0.00 -0.12 0.03 -0.17 16 6 -0.07 -0.16 -0.08 -0.01 -0.00 -0.01 0.23 -0.06 0.37 17 6 0.01 0.28 -0.02 0.00 0.00 0.01 -0.16 0.16 -0.28 18 6 -0.07 -0.27 -0.09 -0.01 -0.01 -0.01 0.12 0.06 0.17 19 6 0.06 0.08 0.07 0.01 0.00 0.01 -0.20 0.03 -0.31 20 6 -0.02 -0.22 0.01 -0.00 -0.00 -0.00 0.12 -0.20 0.21 21 6 -0.09 -0.09 0.30 -0.02 -0.02 0.06 -0.02 -0.01 0.06 22 6 0.07 0.10 -0.30 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 0.04 -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 -0.01 0.02 0.03 -0.00 0.00 0.00 0.00 0.00 0.01 34 1 0.05 -0.18 0.13 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 0.00 -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 -0.03 0.08 -0.12 -0.36 0.00 -0.00 -0.01 39 1 0.02 -0.08 -0.03 0.09 -0.18 -0.34 0.00 -0.00 -0.01 40 1 0.03 -0.00 -0.17 -0.06 0.11 0.23 -0.00 0.00 0.00 41 1 0.03 -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 -0.05 0.01 0.04 -0.01 -0.00 0.00 0.00 -0.02 -0.01 109 110 111 A A A Frequencies -- 1670.2541 2317.1594 3100.1801 Red. masses -- 6.0511 12.6687 1.0643 Frc consts -- 9.9461 40.0769 6.0267 IR Inten -- 52.1096 253.8556 19.6472 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 -0.06 0.02 0.31 -0.00 0.00 0.01 0.00 -0.00 0.00 27 6 0.07 -0.16 -0.24 0.00 -0.01 -0.01 0.00 -0.00 0.00 28 6 -0.04 0.05 0.17 0.03 -0.04 -0.11 -0.00 0.00 0.00 29 6 0.06 -0.02 -0.30 0.00 0.00 -0.01 -0.00 0.00 0.00 30 6 -0.07 0.17 0.25 -0.00 0.01 0.01 0.00 0.00 -0.00 31 6 0.00 -0.00 -0.01 -0.18 0.27 0.74 0.00 -0.00 -0.00 32 1 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 33 1 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 34 1 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 35 1 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 36 1 0.01 -0.00 -0.02 -0.00 0.00 0.00 0.00 -0.00 -0.00 37 1 -0.00 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 -- 3158.4320 3199.7174 3205.4842 Red. masses -- 1.0883 1.1031 1.0876 Frc consts -- 6.3967 6.6540 6.5843 IR Inten -- 245.5744 0.1335 9.9403 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 0.77 0.11 39 1 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.04 -0.38 0.45 40 1 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.02 0.12 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 -- 3210.1172 3221.0367 3225.9202 Red. masses -- 1.0890 1.0962 1.0955 Frc consts -- 6.6119 6.7006 6.7171 IR Inten -- 4.1804 26.7987 5.4905 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 -0.10 -0.02 0.09 -0.57 -0.09 -0.02 0.09 0.01 39 1 0.01 0.06 -0.07 -0.05 -0.51 0.60 0.01 0.08 -0.10 40 1 -0.13 0.83 0.13 0.01 -0.07 -0.01 0.08 -0.48 -0.08 41 1 -0.03 -0.32 0.37 -0.01 -0.09 0.11 -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 -- 3230.4776 3234.1856 3251.5909 Red. masses -- 1.0876 1.0910 1.0959 Frc consts -- 6.6873 6.7239 6.8266 IR Inten -- 6.5357 9.6682 16.5598 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 -- 3264.4971 3271.2264 3813.1571 Red. masses -- 1.0936 1.0990 1.0663 Frc consts -- 6.8663 6.9293 9.1349 IR Inten -- 11.6253 0.2847 56.8484 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 -0.04 0.08 -0.00 0.00 -0.00 33 1 0.00 0.00 -0.00 0.10 0.86 -0.49 -0.00 -0.00 0.00 34 1 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 35 1 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 36 1 -0.00 0.02 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 37 1 0.08 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 -- 5229.07804******************** X -0.18714 -0.58856 0.78650 Y 0.00783 0.79972 0.60032 Z 0.98230 -0.11850 0.14505 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.01656 0.00274 0.00261 Rotational constants (GHZ): 0.34514 0.05702 0.05429 Zero-point vibrational energy 795560.0 (Joules/Mol) 190.14339 (Kcal/Mol) Warning -- explicit consideration of 41 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 24.15 34.33 46.74 51.59 62.90 (Kelvin) 72.30 86.84 107.13 125.66 150.77 185.69 200.14 226.34 233.68 257.42 276.99 325.54 363.64 398.13 407.94 420.49 455.18 491.68 511.48 539.47 573.25 581.76 589.28 645.73 647.29 659.29 694.73 708.84 773.94 780.48 800.07 811.16 824.35 831.24 842.14 861.09 909.81 934.14 949.95 953.91 955.77 994.95 997.35 1062.55 1065.60 1110.59 1117.86 1135.65 1165.54 1196.60 1207.33 1210.83 1217.85 1226.17 1238.65 1268.48 1270.69 1305.06 1339.19 1351.52 1386.25 1393.75 1419.77 1433.00 1470.46 1485.76 1490.31 1491.72 1570.02 1638.38 1663.75 1672.77 1696.55 1728.66 1734.07 1758.41 1780.33 1787.18 1791.45 1810.73 1832.00 1876.31 1884.31 1906.17 1919.54 1936.47 1957.53 1969.22 1995.01 2012.89 2025.88 2046.80 2075.72 2104.42 2107.06 2119.96 2126.45 2234.30 2237.79 2255.77 2265.40 2324.90 2362.58 2403.12 3333.88 4460.47 4544.28 4603.68 4611.98 4618.64 4634.35 4641.38 4647.94 4653.27 4678.31 4696.88 4706.57 5486.28 Zero-point correction= 0.303013 (Hartree/Particle) Thermal correction to Energy= 0.328039 Thermal correction to Enthalpy= 0.328983 Thermal correction to Gibbs Free Energy= 0.244871 Sum of electronic and zero-point Energies= -1754.311737 Sum of electronic and thermal Energies= -1754.286711 Sum of electronic and thermal Enthalpies= -1754.285767 Sum of electronic and thermal Free Energies= -1754.369879 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 205.847 96.084 177.029 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 44.003 Rotational 0.889 2.981 36.951 Vibrational 204.070 90.122 96.074 Vibration 1 0.593 1.986 6.982 Vibration 2 0.593 1.985 6.284 Vibration 3 0.594 1.983 5.672 Vibration 4 0.594 1.982 5.476 Vibration 5 0.595 1.980 5.083 Vibration 6 0.595 1.977 4.808 Vibration 7 0.597 1.973 4.445 Vibration 8 0.599 1.966 4.032 Vibration 9 0.601 1.958 3.719 Vibration 10 0.605 1.945 3.363 Vibration 11 0.612 1.924 2.960 Vibration 12 0.615 1.914 2.816 Vibration 13 0.621 1.894 2.582 Vibration 14 0.623 1.889 2.521 Vibration 15 0.629 1.868 2.340 Vibration 16 0.634 1.850 2.203 Vibration 17 0.650 1.801 1.908 Vibration 18 0.664 1.758 1.711 Vibration 19 0.678 1.716 1.554 Vibration 20 0.682 1.704 1.512 Vibration 21 0.688 1.688 1.461 Vibration 22 0.703 1.642 1.329 Vibration 23 0.721 1.592 1.204 Vibration 24 0.731 1.564 1.142 Vibration 25 0.746 1.523 1.059 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 0.771 Vibration 32 0.839 1.288 0.702 Vibration 33 0.848 1.266 0.677 Vibration 34 0.893 1.166 0.570 Vibration 35 0.898 1.156 0.560 Vibration 36 0.912 1.126 0.532 Vibration 37 0.920 1.110 0.516 Vibration 38 0.929 1.090 0.499 Vibration 39 0.934 1.079 0.490 Vibration 40 0.942 1.063 0.476 Vibration 41 0.956 1.035 0.452 Q Log10(Q) Ln(Q) Total Bot 0.232996-112 -112.632651 -259.346263 Total V=0 0.553901D+27 26.743432 61.579028 Vib (Bot) 0.258373-128 -128.587753 -296.084243 Vib (Bot) 1 0.123414D+02 1.091363 2.512956 Vib (Bot) 2 0.868115D+01 0.938577 2.161154 Vib (Bot) 3 0.637251D+01 0.804311 1.851994 Vib (Bot) 4 0.577146D+01 0.761286 1.752925 Vib (Bot) 5 0.473113D+01 0.674965 1.554163 Vib (Bot) 6 0.411388D+01 0.614251 1.414366 Vib (Bot) 7 0.342118D+01 0.534176 1.229986 Vib (Bot) 8 0.276805D+01 0.442175 1.018145 Vib (Bot) 9 0.235514D+01 0.372017 0.856600 Vib (Bot) 10 0.195654D+01 0.291490 0.671180 Vib (Bot) 11 0.158001D+01 0.198661 0.457433 Vib (Bot) 12 0.146211D+01 0.164981 0.379883 Vib (Bot) 13 0.128616D+01 0.109294 0.251659 Vib (Bot) 14 0.124379D+01 0.094746 0.218160 Vib (Bot) 15 0.112300D+01 0.050380 0.116004 Vib (Bot) 16 0.103862D+01 0.016458 0.037897 Vib (Bot) 17 0.871893D+00 -0.059537 -0.137089 Vib (Bot) 18 0.771210D+00 -0.112827 -0.259795 Vib (Bot) 19 0.696004D+00 -0.157388 -0.362400 Vib (Bot) 20 0.676826D+00 -0.169523 -0.390341 Vib (Bot) 21 0.653533D+00 -0.184732 -0.425362 Vib (Bot) 22 0.595478D+00 -0.225134 -0.518390 Vib (Bot) 23 0.542766D+00 -0.265388 -0.611078 Vib (Bot) 24 0.517134D+00 -0.286397 -0.659453 Vib (Bot) 25 0.483904D+00 -0.315241 -0.725870 Vib (Bot) 26 0.447858D+00 -0.348860 -0.803279 Vib (Bot) 27 0.439393D+00 -0.357147 -0.822361 Vib (Bot) 28 0.432107D+00 -0.364408 -0.839081 Vib (Bot) 29 0.382466D+00 -0.417407 -0.961115 Vib (Bot) 30 0.381208D+00 -0.418837 -0.964409 Vib (Bot) 31 0.371726D+00 -0.429777 -0.989597 Vib (Bot) 32 0.345515D+00 -0.461533 -1.062720 Vib (Bot) 33 0.335761D+00 -0.473969 -1.091354 Vib (Bot) 34 0.295115D+00 -0.530009 -1.220391 Vib (Bot) 35 0.291388D+00 -0.535529 -1.233101 Vib (Bot) 36 0.280565D+00 -0.551966 -1.270949 Vib (Bot) 37 0.274659D+00 -0.561206 -1.292226 Vib (Bot) 38 0.267834D+00 -0.572134 -1.317387 Vib (Bot) 39 0.264353D+00 -0.577816 -1.330472 Vib (Bot) 40 0.258953D+00 -0.586779 -1.351110 Vib (Bot) 41 0.249884D+00 -0.602261 -1.386758 Vib (V=0) 0.614229D+11 10.788330 24.841048 Vib (V=0) 1 0.128515D+02 1.108953 2.553459 Vib (V=0) 2 0.919554D+01 0.963577 2.218718 Vib (V=0) 3 0.689210D+01 0.838351 1.930376 Vib (V=0) 4 0.629308D+01 0.798863 1.839451 Vib (V=0) 5 0.525747D+01 0.720777 1.659651 Vib (V=0) 6 0.464415D+01 0.666906 1.535608 Vib (V=0) 7 0.395753D+01 0.597424 1.375619 Vib (V=0) 8 0.331285D+01 0.520202 1.197809 Vib (V=0) 9 0.290763D+01 0.463539 1.067338 Vib (V=0) 10 0.251942D+01 0.401301 0.924030 Vib (V=0) 11 0.215724D+01 0.333898 0.768829 Vib (V=0) 12 0.204524D+01 0.310745 0.715516 Vib (V=0) 13 0.187993D+01 0.274141 0.631233 Vib (V=0) 14 0.184052D+01 0.264941 0.610050 Vib (V=0) 15 0.172928D+01 0.237865 0.547706 Vib (V=0) 16 0.165271D+01 0.218197 0.502416 Vib (V=0) 17 0.150509D+01 0.177561 0.408850 Vib (V=0) 18 0.141911D+01 0.152016 0.350031 Vib (V=0) 19 0.135698D+01 0.132575 0.305264 Vib (V=0) 20 0.134148D+01 0.127585 0.293776 Vib (V=0) 21 0.132286D+01 0.121515 0.279799 Vib (V=0) 22 0.127756D+01 0.106380 0.244949 Vib (V=0) 23 0.123797D+01 0.092709 0.213470 Vib (V=0) 24 0.121932D+01 0.086119 0.198297 Vib (V=0) 25 0.119582D+01 0.077665 0.178830 Vib (V=0) 26 0.117125D+01 0.068650 0.158072 Vib (V=0) 27 0.116563D+01 0.066562 0.153264 Vib (V=0) 28 0.116085D+01 0.064774 0.149149 Vib (V=0) 29 0.112951D+01 0.052889 0.121782 Vib (V=0) 30 0.112874D+01 0.052596 0.121106 Vib (V=0) 31 0.112304D+01 0.050396 0.116040 Vib (V=0) 32 0.110777D+01 0.044448 0.102346 Vib (V=0) 33 0.110228D+01 0.042290 0.097377 Vib (V=0) 34 0.108060D+01 0.033664 0.077513 Vib (V=0) 35 0.107871D+01 0.032905 0.075767 Vib (V=0) 36 0.107334D+01 0.030737 0.070774 Vib (V=0) 37 0.107047D+01 0.029575 0.068099 Vib (V=0) 38 0.106722D+01 0.028253 0.065054 Vib (V=0) 39 0.106558D+01 0.027587 0.063521 Vib (V=0) 40 0.106308D+01 0.026565 0.061168 Vib (V=0) 41 0.105897D+01 0.024882 0.057292 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.339627D+09 8.531002 19.643358 Rotational 0.265522D+08 7.424100 17.094622 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000888 0.000000224 0.000000545 2 9 0.000001958 -0.000000920 -0.000000694 3 9 0.000001406 -0.000000687 -0.000000397 4 8 0.000000194 -0.000000540 0.000000559 5 1 0.000000178 -0.000000328 0.000000271 6 7 0.000001445 -0.000002050 0.000001307 7 7 0.000001702 -0.000001752 0.000000769 8 7 0.000001023 -0.000001488 0.000000924 9 7 -0.000000622 0.000000586 -0.000000155 10 7 -0.000002789 0.000002841 -0.000001098 11 6 0.000001823 -0.000002080 0.000000998 12 6 0.000001015 -0.000001655 0.000001298 13 6 0.000000673 -0.000001041 0.000000764 14 6 0.000000535 -0.000000618 0.000000271 15 6 0.000001122 -0.000000666 -0.000000202 16 6 0.000001286 -0.000000748 -0.000000245 17 6 0.000001835 -0.000000841 -0.000000610 18 6 0.000002212 -0.000000840 -0.000000975 19 6 0.000002062 -0.000000839 -0.000000885 20 6 0.000001509 -0.000000713 -0.000000533 21 6 0.000000216 -0.000000160 0.000000020 22 6 -0.000000351 0.000000169 0.000000091 23 6 -0.000001405 0.000000715 0.000000408 24 6 -0.000001200 0.000000874 -0.000000020 25 6 -0.000001538 0.000001292 -0.000000232 26 6 -0.000002142 0.000001566 -0.000000046 27 6 -0.000002468 0.000001980 -0.000000260 28 6 -0.000002188 0.000002091 -0.000000681 29 6 -0.000001581 0.000001804 -0.000000873 30 6 -0.000001256 0.000001401 -0.000000664 31 6 -0.000002513 0.000002503 -0.000000917 32 1 0.000002309 -0.000002363 0.000000924 33 1 0.000000541 -0.000001492 0.000001473 34 1 0.000000995 -0.000000723 0.000000012 35 1 0.000002610 -0.000000925 -0.000001293 36 1 0.000000458 -0.000000126 -0.000000283 37 1 -0.000001854 0.000000902 0.000000585 38 1 -0.000002368 0.000001504 0.000000280 39 1 -0.000002934 0.000002206 -0.000000120 40 1 -0.000001362 0.000001883 -0.000001204 41 1 -0.000000793 0.000001166 -0.000000795 42 1 0.000000879 -0.000001091 0.000000586 43 1 0.000000267 -0.000001020 0.000001097 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002934 RMS 0.000001290 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000000026 RMS 0.000000007 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- 0.00215 0.00428 0.00466 0.00618 0.00758 Eigenvalues --- 0.00887 0.01246 0.01296 0.01433 0.01506 Eigenvalues --- 0.01519 0.01714 0.01738 0.01804 0.01868 Eigenvalues --- 0.01995 0.02030 0.02208 0.02254 0.02292 Eigenvalues --- 0.02375 0.02497 0.02572 0.02653 0.02679 Eigenvalues --- 0.02731 0.02833 0.02950 0.03174 0.03420 Eigenvalues --- 0.03652 0.04127 0.04365 0.04537 0.05192 Eigenvalues --- 0.05724 0.05742 0.06181 0.06561 0.07102 Eigenvalues --- 0.07723 0.07902 0.08070 0.09590 0.10526 Eigenvalues --- 0.10568 0.10821 0.10966 0.11177 0.11484 Eigenvalues --- 0.11600 0.11743 0.11789 0.12582 0.12849 Eigenvalues --- 0.13013 0.15017 0.15312 0.15652 0.16588 Eigenvalues --- 0.17250 0.17700 0.17776 0.18007 0.19185 Eigenvalues --- 0.19357 0.19647 0.20215 0.20859 0.21646 Eigenvalues --- 0.22430 0.23120 0.23300 0.23597 0.25909 Eigenvalues --- 0.26248 0.28093 0.28514 0.29337 0.29736 Eigenvalues --- 0.30592 0.31670 0.32559 0.34396 0.34499 Eigenvalues --- 0.35085 0.35168 0.35554 0.36212 0.36349 Eigenvalues --- 0.36374 0.36597 0.36798 0.36997 0.37111 Eigenvalues --- 0.37212 0.37459 0.37534 0.37822 0.38342 Eigenvalues --- 0.38957 0.39189 0.39980 0.41263 0.41661 Eigenvalues --- 0.43052 0.43319 0.44458 0.45983 0.46139 Eigenvalues --- 0.46623 0.46974 0.47793 0.49141 0.50804 Eigenvalues --- 0.51406 0.51811 0.52360 0.52539 0.53336 Eigenvalues --- 0.57285 0.60696 1.20508 Angle between quadratic step and forces= 90.00 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00000022 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.37747 -0.00000 0.00000 -0.00000 -0.00000 3.37747 R2 3.19542 0.00000 0.00000 0.00000 0.00000 3.19542 R3 2.55074 0.00000 0.00000 0.00000 0.00000 2.55074 R4 2.59195 0.00000 0.00000 0.00000 0.00000 2.59195 R5 1.82729 -0.00000 0.00000 -0.00000 -0.00000 1.82729 R6 2.67764 -0.00000 0.00000 -0.00000 -0.00000 2.67764 R7 2.57155 0.00000 0.00000 0.00000 0.00000 2.57155 R8 2.49834 0.00000 0.00000 0.00000 0.00000 2.49834 R9 2.57343 -0.00000 0.00000 -0.00000 -0.00000 2.57343 R10 2.50374 -0.00000 0.00000 0.00000 0.00000 2.50374 R11 2.55219 -0.00000 0.00000 -0.00000 -0.00000 2.55219 R12 2.72648 0.00000 0.00000 0.00000 0.00000 2.72648 R13 2.53934 0.00000 0.00000 0.00000 0.00000 2.53934 R14 2.53887 -0.00000 0.00000 -0.00000 -0.00000 2.53887 R15 2.20870 0.00000 0.00000 0.00000 0.00000 2.20870 R16 2.04345 0.00000 0.00000 0.00000 0.00000 2.04345 R17 2.04133 -0.00000 0.00000 -0.00000 -0.00000 2.04133 R18 2.93011 0.00000 0.00000 0.00000 0.00000 2.93011 R19 2.05679 -0.00000 0.00000 -0.00000 -0.00000 2.05679 R20 2.06535 -0.00000 0.00000 -0.00000 -0.00000 2.06535 R21 2.95024 -0.00000 0.00000 -0.00000 -0.00000 2.95024 R22 2.79047 -0.00000 0.00000 -0.00000 -0.00000 2.79047 R23 2.63827 -0.00000 0.00000 -0.00000 -0.00000 2.63827 R24 2.63516 -0.00000 0.00000 -0.00000 -0.00000 2.63516 R25 2.62361 -0.00000 0.00000 -0.00000 -0.00000 2.62361 R26 2.04693 -0.00000 0.00000 -0.00000 -0.00000 2.04693 R27 2.63915 0.00000 0.00000 0.00000 0.00000 2.63915 R28 2.60515 -0.00000 0.00000 -0.00000 -0.00000 2.60515 R29 2.05770 0.00000 0.00000 0.00000 0.00000 2.05770 R30 2.58624 -0.00000 0.00000 -0.00000 -0.00000 2.58624 R31 2.60891 -0.00000 0.00000 -0.00000 -0.00000 2.60891 R32 2.05028 -0.00000 0.00000 -0.00000 -0.00000 2.05028 R33 2.64910 0.00000 0.00000 0.00000 0.00000 2.64910 R34 2.04388 -0.00000 0.00000 -0.00000 -0.00000 2.04388 R35 2.76926 -0.00000 0.00000 -0.00000 -0.00000 2.76926 R36 2.65088 -0.00000 0.00000 -0.00000 -0.00000 2.65088 R37 2.65194 -0.00000 0.00000 -0.00000 -0.00000 2.65194 R38 2.61652 0.00000 0.00000 0.00000 0.00000 2.61652 R39 2.05066 -0.00000 0.00000 -0.00000 -0.00000 2.05066 R40 2.65207 0.00000 0.00000 0.00000 0.00000 2.65207 R41 2.04922 -0.00000 0.00000 -0.00000 -0.00000 2.04922 R42 2.65314 0.00000 0.00000 0.00000 0.00000 2.65314 R43 2.69236 0.00000 0.00000 0.00000 0.00000 2.69236 R44 2.61525 0.00000 0.00000 0.00000 0.00000 2.61525 R45 2.04967 -0.00000 0.00000 -0.00000 -0.00000 2.04967 R46 2.04928 -0.00000 0.00000 -0.00000 -0.00000 2.04928 A1 1.54876 -0.00000 0.00000 -0.00000 -0.00000 1.54876 A2 1.89440 0.00000 0.00000 0.00000 0.00000 1.89440 A3 1.78259 -0.00000 0.00000 -0.00000 -0.00000 1.78259 A4 1.77483 -0.00000 0.00000 -0.00000 -0.00000 1.77483 A5 1.91569 0.00000 0.00000 0.00000 0.00000 1.91569 A6 2.10484 -0.00000 0.00000 0.00000 0.00000 2.10484 A7 2.25471 -0.00000 0.00000 -0.00000 -0.00000 2.25471 A8 1.95331 -0.00000 0.00000 -0.00000 -0.00000 1.95331 A9 2.02189 0.00000 0.00000 0.00000 0.00000 2.02189 A10 2.14687 -0.00000 0.00000 -0.00000 -0.00000 2.14687 A11 2.11438 -0.00000 0.00000 -0.00000 -0.00000 2.11438 A12 1.92963 0.00000 0.00000 0.00000 0.00000 1.92963 A13 2.21842 -0.00000 0.00000 -0.00000 -0.00000 2.21842 A14 2.13513 -0.00000 0.00000 0.00000 0.00000 2.13513 A15 1.94469 0.00000 0.00000 0.00000 0.00000 1.94469 A16 1.88143 -0.00000 0.00000 -0.00000 -0.00000 1.88143 A17 1.91182 -0.00000 0.00000 -0.00000 -0.00000 1.91182 A18 1.92755 -0.00000 0.00000 0.00000 0.00000 1.92755 A19 1.88611 -0.00000 0.00000 -0.00000 -0.00000 1.88611 A20 1.91224 0.00000 0.00000 0.00000 0.00000 1.91224 A21 1.81939 0.00000 0.00000 0.00000 0.00000 1.81939 A22 1.94194 -0.00000 0.00000 -0.00000 -0.00000 1.94194 A23 1.95842 0.00000 0.00000 0.00000 0.00000 1.95842 A24 1.89880 0.00000 0.00000 0.00000 0.00000 1.89880 A25 1.93358 -0.00000 0.00000 -0.00000 -0.00000 1.93358 A26 1.90962 0.00000 0.00000 -0.00000 -0.00000 1.90962 A27 2.09010 -0.00000 0.00000 -0.00000 -0.00000 2.09010 A28 2.11988 0.00000 0.00000 0.00000 0.00000 2.11988 A29 2.06678 0.00000 0.00000 0.00000 0.00000 2.06678 A30 2.07883 -0.00000 0.00000 -0.00000 -0.00000 2.07883 A31 2.12452 0.00000 0.00000 0.00000 0.00000 2.12452 A32 2.07836 0.00000 0.00000 0.00000 0.00000 2.07836 A33 2.06732 -0.00000 0.00000 -0.00000 -0.00000 2.06732 A34 2.08708 0.00000 0.00000 -0.00000 -0.00000 2.08708 A35 2.12808 0.00000 0.00000 0.00000 0.00000 2.12808 A36 2.05879 -0.00000 0.00000 -0.00000 -0.00000 2.05879 A37 2.07248 -0.00000 0.00000 -0.00000 -0.00000 2.07248 A38 2.15116 0.00000 0.00000 0.00000 0.00000 2.15116 A39 2.10856 0.00000 0.00000 0.00000 0.00000 2.10856 A40 2.05762 -0.00000 0.00000 -0.00000 -0.00000 2.05762 A41 2.10054 0.00000 0.00000 0.00000 0.00000 2.10054 A42 2.12330 -0.00000 0.00000 -0.00000 -0.00000 2.12330 A43 2.23337 -0.00000 0.00000 -0.00000 -0.00000 2.23337 A44 2.04300 0.00000 0.00000 0.00000 0.00000 2.04300 A45 2.00659 0.00000 0.00000 0.00000 0.00000 2.00659 A46 1.96694 0.00000 0.00000 0.00000 0.00000 1.96694 A47 2.18576 -0.00000 0.00000 0.00000 0.00000 2.18576 A48 2.12905 -0.00000 0.00000 -0.00000 -0.00000 2.12905 A49 1.95202 0.00000 0.00000 -0.00000 -0.00000 1.95202 A50 2.09857 -0.00000 0.00000 -0.00000 -0.00000 2.09857 A51 2.23254 0.00000 0.00000 0.00000 0.00000 2.23254 A52 2.00356 0.00000 0.00000 0.00000 0.00000 2.00356 A53 2.09787 -0.00000 0.00000 -0.00000 -0.00000 2.09787 A54 2.18173 -0.00000 0.00000 -0.00000 -0.00000 2.18173 A55 2.12023 -0.00000 0.00000 -0.00000 -0.00000 2.12023 A56 2.08582 -0.00000 0.00000 -0.00000 -0.00000 2.08582 A57 2.07714 0.00000 0.00000 0.00000 0.00000 2.07714 A58 2.10743 -0.00000 0.00000 -0.00000 -0.00000 2.10743 A59 2.10319 -0.00000 0.00000 -0.00000 -0.00000 2.10319 A60 2.07256 0.00000 0.00000 0.00000 0.00000 2.07256 A61 2.09070 -0.00000 0.00000 0.00000 0.00000 2.09070 A62 2.10110 -0.00000 0.00000 -0.00000 -0.00000 2.10110 A63 2.09139 0.00000 0.00000 0.00000 0.00000 2.09139 A64 2.09289 -0.00000 0.00000 0.00000 0.00000 2.09289 A65 2.09407 0.00000 0.00000 0.00000 0.00000 2.09407 A66 2.09623 0.00000 0.00000 -0.00000 -0.00000 2.09623 A67 2.09075 -0.00000 0.00000 0.00000 0.00000 2.09075 A68 2.09061 0.00000 0.00000 0.00000 0.00000 2.09061 A69 2.10182 -0.00000 0.00000 -0.00000 -0.00000 2.10182 A70 2.10746 -0.00000 0.00000 -0.00000 -0.00000 2.10746 A71 2.07573 -0.00000 0.00000 -0.00000 -0.00000 2.07573 A72 2.09999 0.00000 0.00000 0.00000 0.00000 2.09999 A73 3.14126 -0.00000 0.00000 -0.00000 -0.00000 3.14126 A74 3.14174 -0.00000 0.00000 -0.00000 -0.00000 3.14174 D1 -0.01447 -0.00000 0.00000 -0.00000 -0.00000 -0.01447 D2 3.07017 -0.00000 0.00000 -0.00000 -0.00000 3.07017 D3 0.00522 0.00000 0.00000 0.00000 0.00000 0.00522 D4 3.13720 0.00000 0.00000 0.00000 0.00000 3.13720 D5 -2.98115 -0.00000 0.00000 0.00000 0.00000 -2.98115 D6 -0.93748 0.00000 0.00000 0.00000 0.00000 -0.93748 D7 1.20868 -0.00000 0.00000 0.00000 0.00000 1.20868 D8 0.00343 0.00000 0.00000 0.00000 0.00000 0.00343 D9 3.13479 -0.00000 0.00000 -0.00000 -0.00000 3.13479 D10 -0.01205 0.00000 0.00000 0.00000 0.00000 -0.01205 D11 3.13341 -0.00000 0.00000 -0.00000 -0.00000 3.13341 D12 -0.01347 0.00000 0.00000 0.00000 0.00000 -0.01347 D13 -3.03184 0.00000 0.00000 0.00000 0.00000 -3.03184 D14 0.00622 -0.00000 0.00000 -0.00000 -0.00000 0.00622 D15 -3.12534 -0.00000 0.00000 -0.00000 -0.00000 -3.12534 D16 0.01698 -0.00000 0.00000 -0.00000 -0.00000 0.01698 D17 -3.12826 -0.00000 0.00000 -0.00000 -0.00000 -3.12826 D18 3.02166 -0.00000 0.00000 -0.00000 -0.00000 3.02166 D19 -0.12358 0.00000 0.00000 0.00000 0.00000 -0.12358 D20 1.72419 0.00000 0.00000 -0.00000 -0.00000 1.72419 D21 -0.39342 0.00000 0.00000 -0.00000 -0.00000 -0.39342 D22 -2.47298 0.00000 0.00000 -0.00000 -0.00000 -2.47298 D23 -1.26761 -0.00000 0.00000 -0.00000 -0.00000 -1.26762 D24 2.89796 -0.00000 0.00000 -0.00000 -0.00000 2.89796 D25 0.81841 -0.00000 0.00000 -0.00000 -0.00000 0.81841 D26 0.01989 0.00000 0.00000 0.00000 0.00000 0.01989 D27 -3.06685 -0.00000 0.00000 -0.00000 -0.00000 -3.06685 D28 -0.01621 0.00000 0.00000 0.00000 0.00000 -0.01621 D29 3.13160 -0.00000 0.00000 -0.00000 -0.00000 3.13160 D30 1.18788 0.00000 0.00000 0.00000 0.00000 1.18788 D31 -0.88544 0.00000 0.00000 0.00000 0.00000 -0.88544 D32 -2.98528 0.00000 0.00000 0.00000 0.00000 -2.98528 D33 -3.00479 0.00000 0.00000 0.00000 0.00000 -3.00479 D34 1.20508 0.00000 0.00000 0.00000 0.00000 1.20508 D35 -0.89476 0.00000 0.00000 0.00000 0.00000 -0.89476 D36 -0.91333 0.00000 0.00000 0.00000 0.00000 -0.91333 D37 -2.98665 0.00000 0.00000 0.00000 0.00000 -2.98665 D38 1.19669 0.00000 0.00000 0.00000 0.00000 1.19669 D39 -0.08573 -0.00000 0.00000 -0.00000 -0.00000 -0.08573 D40 -3.10386 -0.00000 0.00000 -0.00000 -0.00000 -3.10386 D41 1.90896 0.00000 0.00000 -0.00000 -0.00000 1.90896 D42 -1.10917 0.00000 0.00000 -0.00000 -0.00000 -1.10917 D43 -2.25964 -0.00000 0.00000 -0.00000 -0.00000 -2.25964 D44 1.00542 -0.00000 0.00000 -0.00000 -0.00000 1.00542 D45 0.20902 0.00000 0.00000 -0.00000 -0.00000 0.20902 D46 -2.95686 0.00000 0.00000 -0.00000 -0.00000 -2.95686 D47 -1.81651 0.00000 0.00000 -0.00000 -0.00000 -1.81651 D48 1.30079 0.00000 0.00000 -0.00000 -0.00000 1.30079 D49 2.37329 -0.00000 0.00000 -0.00000 -0.00000 2.37329 D50 -0.79259 -0.00000 0.00000 -0.00000 -0.00000 -0.79259 D51 -3.03945 -0.00000 0.00000 -0.00000 -0.00000 -3.03945 D52 0.04332 0.00000 0.00000 0.00000 0.00000 0.04332 D53 -0.01758 0.00000 0.00000 0.00000 0.00000 -0.01758 D54 3.06519 0.00000 0.00000 0.00000 0.00000 3.06519 D55 -0.00993 -0.00000 0.00000 0.00000 0.00000 -0.00993 D56 3.06885 -0.00000 0.00000 0.00000 0.00000 3.06885 D57 -3.02966 -0.00000 0.00000 0.00000 0.00000 -3.02966 D58 0.04912 -0.00000 0.00000 -0.00000 -0.00000 0.04912 D59 -3.13886 -0.00000 0.00000 -0.00000 -0.00000 -3.13886 D60 -0.03775 -0.00000 0.00000 -0.00000 -0.00000 -0.03775 D61 0.05998 -0.00000 0.00000 -0.00000 -0.00000 0.05998 D62 -3.12210 -0.00000 0.00000 -0.00000 -0.00000 -3.12210 D63 -3.12092 -0.00000 0.00000 -0.00000 -0.00000 -3.12092 D64 0.06119 0.00000 0.00000 0.00000 0.00000 0.06119 D65 0.06160 -0.00000 0.00000 -0.00000 -0.00000 0.06160 D66 -3.03948 0.00000 0.00000 0.00000 0.00000 -3.03948 D67 -0.02985 0.00000 0.00000 -0.00000 -0.00000 -0.02985 D68 3.06926 -0.00000 0.00000 -0.00000 -0.00000 3.06926 D69 3.05215 0.00000 0.00000 -0.00000 -0.00000 3.05215 D70 -0.02510 0.00000 0.00000 0.00000 0.00000 -0.02510 D71 0.03494 -0.00000 0.00000 0.00000 0.00000 0.03494 D72 3.11457 0.00000 0.00000 0.00000 0.00000 3.11457 D73 -3.08279 -0.00000 0.00000 -0.00000 -0.00000 -3.08279 D74 -0.00316 0.00000 0.00000 0.00000 0.00000 -0.00316 D75 0.00495 -0.00000 0.00000 -0.00000 -0.00000 0.00495 D76 3.13998 -0.00000 0.00000 0.00000 0.00000 3.13998 D77 -3.12612 -0.00000 0.00000 -0.00000 -0.00000 -3.12612 D78 0.00892 0.00000 0.00000 0.00000 0.00000 0.00892 D79 -3.08886 0.00000 0.00000 0.00000 0.00000 -3.08886 D80 0.04998 0.00000 0.00000 0.00000 0.00000 0.04998 D81 0.05963 -0.00000 0.00000 0.00000 0.00000 0.05963 D82 -3.08472 -0.00000 0.00000 0.00000 0.00000 -3.08472 D83 3.14051 0.00000 0.00000 0.00000 0.00000 3.14051 D84 0.00435 0.00000 0.00000 0.00000 0.00000 0.00435 D85 0.00166 0.00000 0.00000 0.00000 0.00000 0.00166 D86 -3.13450 0.00000 0.00000 0.00000 0.00000 -3.13450 D87 -3.14061 -0.00000 0.00000 -0.00000 -0.00000 -3.14061 D88 0.00126 0.00000 0.00000 -0.00000 -0.00000 0.00126 D89 -0.00170 -0.00000 0.00000 -0.00000 -0.00000 -0.00170 D90 3.14016 -0.00000 0.00000 -0.00000 -0.00000 3.14016 D91 -0.00067 -0.00000 0.00000 -0.00000 -0.00000 -0.00067 D92 -3.14026 -0.00000 0.00000 -0.00000 -0.00000 -3.14026 D93 3.13559 -0.00000 0.00000 -0.00000 -0.00000 3.13559 D94 -0.00400 -0.00000 0.00000 -0.00000 -0.00000 -0.00400 D95 -0.00031 -0.00000 0.00000 -0.00000 -0.00000 -0.00031 D96 -3.14055 -0.00000 0.00000 -0.00000 -0.00000 -3.14055 D97 3.13929 -0.00000 0.00000 -0.00000 -0.00000 3.13929 D98 -0.00095 -0.00000 0.00000 -0.00000 -0.00000 -0.00095 D99 0.00027 0.00000 0.00000 0.00000 0.00000 0.00027 D100 -3.14128 0.00000 0.00000 0.00000 0.00000 -3.14128 D101 3.14051 -0.00000 0.00000 0.00000 0.00000 3.14051 D102 -0.00105 -0.00000 0.00000 0.00000 0.00000 -0.00105 D103 0.00075 0.00000 0.00000 0.00000 0.00000 0.00075 D104 -3.14112 -0.00000 0.00000 -0.00000 -0.00000 -3.14112 D105 -3.14088 0.00000 0.00000 0.00000 0.00000 -3.14088 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 0.000001 0.000006 YES RMS Displacement 0.000000 0.000004 YES Predicted change in Energy=-4.218149D-14 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,22) 1.7873 -DE/DX = 0.0 ! ! R2 R(1,23) 1.6909 -DE/DX = 0.0 ! ! R3 R(2,17) 1.3498 -DE/DX = 0.0 ! ! R4 R(3,20) 1.3716 -DE/DX = 0.0 ! ! R5 R(4,5) 0.967 -DE/DX = 0.0 ! ! R6 R(4,14) 1.4169 -DE/DX = 0.0 ! ! R7 R(6,11) 1.3608 -DE/DX = 0.0 ! ! R8 R(6,12) 1.3221 -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) 1.3506 -DE/DX = 0.0 ! ! R12 R(8,13) 1.4428 -DE/DX = 0.0 ! ! R13 R(9,22) 1.3438 -DE/DX = 0.0 ! ! R14 R(9,24) 1.3435 -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) 1.5505 -DE/DX = 0.0 ! ! R19 R(13,42) 1.0884 -DE/DX = 0.0 ! ! R20 R(13,43) 1.0929 -DE/DX = 0.0 ! ! R21 R(14,15) 1.5612 -DE/DX = 0.0 ! ! R22 R(14,21) 1.4767 -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) 1.3966 -DE/DX = 0.0 ! ! R28 R(18,19) 1.3786 -DE/DX = 0.0 ! ! R29 R(18,35) 1.0889 -DE/DX = 0.0 ! ! R30 R(19,20) 1.3686 -DE/DX = 0.0 ! ! R31 R(21,22) 1.3806 -DE/DX = 0.0 ! ! R32 R(21,36) 1.085 -DE/DX = 0.0 ! ! R33 R(23,24) 1.4018 -DE/DX = 0.0 ! ! R34 R(23,37) 1.0816 -DE/DX = 0.0 ! ! R35 R(24,25) 1.4654 -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) 1.404 -DE/DX = 0.0 ! ! R43 R(28,31) 1.4247 -DE/DX = 0.0 ! ! R44 R(29,30) 1.3839 -DE/DX = 0.0 ! ! R45 R(29,40) 1.0846 -DE/DX = 0.0 ! ! R46 R(30,41) 1.0844 -DE/DX = 0.0 ! ! A1 A(22,1,23) 88.7375 -DE/DX = 0.0 ! ! A2 A(5,4,14) 108.5409 -DE/DX = 0.0 ! ! A3 A(11,6,12) 102.1351 -DE/DX = 0.0 ! ! A4 A(8,7,11) 101.6903 -DE/DX = 0.0 ! ! A5 A(7,8,12) 109.7609 -DE/DX = 0.0 ! ! A6 A(7,8,13) 120.5983 -DE/DX = 0.0 ! ! A7 A(12,8,13) 129.1853 -DE/DX = 0.0 ! ! A8 A(22,9,24) 111.9164 -DE/DX = 0.0 ! ! A9 A(6,11,7) 115.8458 -DE/DX = 0.0 ! ! A10 A(6,11,32) 123.0066 -DE/DX = 0.0 ! ! A11 A(7,11,32) 121.1449 -DE/DX = 0.0 ! ! A12 A(6,12,8) 110.5598 -DE/DX = 0.0 ! ! A13 A(6,12,33) 127.106 -DE/DX = 0.0 ! ! A14 A(8,12,33) 122.3339 -DE/DX = 0.0 ! ! A15 A(8,13,14) 111.4226 -DE/DX = 0.0 ! ! A16 A(8,13,42) 107.7978 -DE/DX = 0.0 ! ! A17 A(8,13,43) 109.5394 -DE/DX = 0.0 ! ! A18 A(14,13,42) 110.4407 -DE/DX = 0.0 ! ! A19 A(14,13,43) 108.0662 -DE/DX = 0.0 ! ! A20 A(42,13,43) 109.5631 -DE/DX = 0.0 ! ! A21 A(4,14,13) 104.2431 -DE/DX = 0.0 ! ! A22 A(4,14,15) 111.265 -DE/DX = 0.0 ! ! A23 A(4,14,21) 112.209 -DE/DX = 0.0 ! ! A24 A(13,14,15) 108.7932 -DE/DX = 0.0 ! ! A25 A(13,14,21) 110.7857 -DE/DX = 0.0 ! ! A26 A(15,14,21) 109.4133 -DE/DX = 0.0 ! ! A27 A(14,15,16) 119.754 -DE/DX = 0.0 ! ! A28 A(14,15,20) 121.4602 -DE/DX = 0.0 ! ! A29 A(16,15,20) 118.4179 -DE/DX = 0.0 ! ! A30 A(15,16,17) 119.1083 -DE/DX = 0.0 ! ! A31 A(15,16,34) 121.7259 -DE/DX = 0.0 ! ! A32 A(17,16,34) 119.0815 -DE/DX = 0.0 ! ! A33 A(2,17,16) 118.4485 -DE/DX = 0.0 ! ! A34 A(2,17,18) 119.581 -DE/DX = 0.0 ! ! A35 A(16,17,18) 121.9302 -DE/DX = 0.0 ! ! A36 A(17,18,19) 117.9599 -DE/DX = 0.0 ! ! A37 A(17,18,35) 118.7441 -DE/DX = 0.0 ! ! A38 A(19,18,35) 123.2524 -DE/DX = 0.0 ! ! A39 A(18,19,20) 120.8115 -DE/DX = 0.0 ! ! A40 A(3,20,15) 117.8931 -DE/DX = 0.0 ! ! A41 A(3,20,19) 120.3521 -DE/DX = 0.0 ! ! A42 A(15,20,19) 121.6562 -DE/DX = 0.0 ! ! A43 A(14,21,22) 127.9628 -DE/DX = 0.0 ! ! A44 A(14,21,36) 117.0552 -DE/DX = 0.0 ! ! A45 A(22,21,36) 114.9689 -DE/DX = 0.0 ! ! A46 A(1,22,9) 112.6971 -DE/DX = 0.0 ! ! A47 A(1,22,21) 125.2346 -DE/DX = 0.0 ! ! A48 A(9,22,21) 121.9857 -DE/DX = 0.0 ! ! A49 A(1,23,24) 111.8427 -DE/DX = 0.0 ! ! A50 A(1,23,37) 120.2395 -DE/DX = 0.0 ! ! A51 A(24,23,37) 127.9152 -DE/DX = 0.0 ! ! A52 A(9,24,23) 114.7955 -DE/DX = 0.0 ! ! A53 A(9,24,25) 120.1992 -DE/DX = 0.0 ! ! A54 A(23,24,25) 125.0042 -DE/DX = 0.0 ! ! A55 A(24,25,26) 121.48 -DE/DX = 0.0 ! ! A56 A(24,25,30) 119.5086 -DE/DX = 0.0 ! ! A57 A(26,25,30) 119.0112 -DE/DX = 0.0 ! ! A58 A(25,26,27) 120.7466 -DE/DX = 0.0 ! ! A59 A(25,26,38) 120.5039 -DE/DX = 0.0 ! ! A60 A(27,26,38) 118.7487 -DE/DX = 0.0 ! ! A61 A(26,27,28) 119.7884 -DE/DX = 0.0 ! ! A62 A(26,27,39) 120.3839 -DE/DX = 0.0 ! ! A63 A(28,27,39) 119.8276 -DE/DX = 0.0 ! ! A64 A(27,28,29) 119.9137 -DE/DX = 0.0 ! ! A65 A(27,28,31) 119.9814 -DE/DX = 0.0 ! ! A66 A(29,28,31) 120.1048 -DE/DX = 0.0 ! ! A67 A(28,29,30) 119.7912 -DE/DX = 0.0 ! ! A68 A(28,29,40) 119.7832 -DE/DX = 0.0 ! ! A69 A(30,29,40) 120.4256 -DE/DX = 0.0 ! ! A70 A(25,30,29) 120.7488 -DE/DX = 0.0 ! ! A71 A(25,30,41) 118.9307 -DE/DX = 0.0 ! ! A72 A(29,30,41) 120.3206 -DE/DX = 0.0 ! ! A73 L(10,31,28,39,-1) 179.9812 -DE/DX = 0.0 ! ! A74 L(10,31,28,39,-2) 180.0082 -DE/DX = 0.0 ! ! D1 D(23,1,22,9) -0.829 -DE/DX = 0.0 ! ! D2 D(23,1,22,21) 175.9075 -DE/DX = 0.0 ! ! D3 D(22,1,23,24) 0.2994 -DE/DX = 0.0 ! ! D4 D(22,1,23,37) 179.7485 -DE/DX = 0.0 ! ! D5 D(5,4,14,13) -170.8072 -DE/DX = 0.0 ! ! D6 D(5,4,14,15) -53.7137 -DE/DX = 0.0 ! ! D7 D(5,4,14,21) 69.2521 -DE/DX = 0.0 ! ! D8 D(12,6,11,7) 0.1968 -DE/DX = 0.0 ! ! D9 D(12,6,11,32) 179.6104 -DE/DX = 0.0 ! ! D10 D(11,6,12,8) -0.6905 -DE/DX = 0.0 ! ! D11 D(11,6,12,33) 179.5309 -DE/DX = 0.0 ! ! D12 D(11,7,8,12) -0.7717 -DE/DX = 0.0 ! ! D13 D(11,7,8,13) -173.7117 -DE/DX = 0.0 ! ! D14 D(8,7,11,6) 0.3564 -DE/DX = 0.0 ! ! D15 D(8,7,11,32) -179.069 -DE/DX = 0.0 ! ! D16 D(7,8,12,6) 0.9731 -DE/DX = 0.0 ! ! D17 D(7,8,12,33) -179.236 -DE/DX = 0.0 ! ! D18 D(13,8,12,6) 173.1283 -DE/DX = 0.0 ! ! D19 D(13,8,12,33) -7.0807 -DE/DX = 0.0 ! ! D20 D(7,8,13,14) 98.7886 -DE/DX = 0.0 ! ! D21 D(7,8,13,42) -22.5414 -DE/DX = 0.0 ! ! D22 D(7,8,13,43) -141.6911 -DE/DX = 0.0 ! ! D23 D(12,8,13,14) -72.629 -DE/DX = 0.0 ! ! D24 D(12,8,13,42) 166.041 -DE/DX = 0.0 ! ! D25 D(12,8,13,43) 46.8913 -DE/DX = 0.0 ! ! D26 D(24,9,22,1) 1.1396 -DE/DX = 0.0 ! ! D27 D(24,9,22,21) -175.7178 -DE/DX = 0.0 ! ! D28 D(22,9,24,23) -0.9288 -DE/DX = 0.0 ! ! D29 D(22,9,24,25) 179.4275 -DE/DX = 0.0 ! ! D30 D(8,13,14,4) 68.0605 -DE/DX = 0.0 ! ! D31 D(8,13,14,15) -50.7319 -DE/DX = 0.0 ! ! D32 D(8,13,14,21) -171.0439 -DE/DX = 0.0 ! ! D33 D(42,13,14,4) -172.1617 -DE/DX = 0.0 ! ! D34 D(42,13,14,15) 69.0459 -DE/DX = 0.0 ! ! D35 D(42,13,14,21) -51.2661 -DE/DX = 0.0 ! ! D36 D(43,13,14,4) -52.3302 -DE/DX = 0.0 ! ! D37 D(43,13,14,15) -171.1225 -DE/DX = 0.0 ! ! D38 D(43,13,14,21) 68.5654 -DE/DX = 0.0 ! ! D39 D(4,14,15,16) -4.912 -DE/DX = 0.0 ! ! D40 D(4,14,15,20) -177.8383 -DE/DX = 0.0 ! ! D41 D(13,14,15,16) 109.3756 -DE/DX = 0.0 ! ! D42 D(13,14,15,20) -63.5507 -DE/DX = 0.0 ! ! D43 D(21,14,15,16) -129.4676 -DE/DX = 0.0 ! ! D44 D(21,14,15,20) 57.6061 -DE/DX = 0.0 ! ! D45 D(4,14,21,22) 11.976 -DE/DX = 0.0 ! ! D46 D(4,14,21,36) -169.4155 -DE/DX = 0.0 ! ! D47 D(13,14,21,22) -104.0785 -DE/DX = 0.0 ! ! D48 D(13,14,21,36) 74.5299 -DE/DX = 0.0 ! ! D49 D(15,14,21,22) 135.9795 -DE/DX = 0.0 ! ! D50 D(15,14,21,36) -45.4121 -DE/DX = 0.0 ! ! D51 D(14,15,16,17) -174.1478 -DE/DX = 0.0 ! ! D52 D(14,15,16,34) 2.4822 -DE/DX = 0.0 ! ! D53 D(20,15,16,17) -1.0073 -DE/DX = 0.0 ! ! D54 D(20,15,16,34) 175.6227 -DE/DX = 0.0 ! ! D55 D(14,15,20,3) -0.5688 -DE/DX = 0.0 ! ! D56 D(14,15,20,19) 175.832 -DE/DX = 0.0 ! ! D57 D(16,15,20,3) -173.5867 -DE/DX = 0.0 ! ! D58 D(16,15,20,19) 2.8141 -DE/DX = 0.0 ! ! D59 D(15,16,17,2) -179.8433 -DE/DX = 0.0 ! ! D60 D(15,16,17,18) -2.1628 -DE/DX = 0.0 ! ! D61 D(34,16,17,2) 3.4365 -DE/DX = 0.0 ! ! D62 D(34,16,17,18) -178.883 -DE/DX = 0.0 ! ! D63 D(2,17,18,19) -178.8157 -DE/DX = 0.0 ! ! D64 D(2,17,18,35) 3.5057 -DE/DX = 0.0 ! ! D65 D(16,17,18,19) 3.5294 -DE/DX = 0.0 ! ! D66 D(16,17,18,35) -174.1492 -DE/DX = 0.0 ! ! D67 D(17,18,19,20) -1.7103 -DE/DX = 0.0 ! ! D68 D(35,18,19,20) 175.8557 -DE/DX = 0.0 ! ! D69 D(18,19,20,3) 174.8755 -DE/DX = 0.0 ! ! D70 D(18,19,20,15) -1.438 -DE/DX = 0.0 ! ! D71 D(14,21,22,1) 2.002 -DE/DX = 0.0 ! ! D72 D(14,21,22,9) 178.452 -DE/DX = 0.0 ! ! D73 D(36,21,22,1) -176.6309 -DE/DX = 0.0 ! ! D74 D(36,21,22,9) -0.181 -DE/DX = 0.0 ! ! D75 D(1,23,24,9) 0.2834 -DE/DX = 0.0 ! ! D76 D(1,23,24,25) 179.9075 -DE/DX = 0.0 ! ! D77 D(37,23,24,9) -179.1133 -DE/DX = 0.0 ! ! D78 D(37,23,24,25) 0.5108 -DE/DX = 0.0 ! ! D79 D(9,24,25,26) -176.9785 -DE/DX = 0.0 ! ! D80 D(9,24,25,30) 2.8637 -DE/DX = 0.0 ! ! D81 D(23,24,25,26) 3.4164 -DE/DX = 0.0 ! ! D82 D(23,24,25,30) -176.7415 -DE/DX = 0.0 ! ! D83 D(24,25,26,27) 179.9381 -DE/DX = 0.0 ! ! D84 D(24,25,26,38) 0.2494 -DE/DX = 0.0 ! ! D85 D(30,25,26,27) 0.0952 -DE/DX = 0.0 ! ! D86 D(30,25,26,38) -179.5935 -DE/DX = 0.0 ! ! D87 D(24,25,30,29) -179.9435 -DE/DX = 0.0 ! ! D88 D(24,25,30,41) 0.0721 -DE/DX = 0.0 ! ! D89 D(26,25,30,29) -0.0975 -DE/DX = 0.0 ! ! D90 D(26,25,30,41) 179.9181 -DE/DX = 0.0 ! ! D91 D(25,26,27,28) -0.0382 -DE/DX = 0.0 ! ! D92 D(25,26,27,39) -179.9234 -DE/DX = 0.0 ! ! D93 D(38,26,27,28) 179.6559 -DE/DX = 0.0 ! ! D94 D(38,26,27,39) -0.2293 -DE/DX = 0.0 ! ! D95 D(26,27,28,29) -0.0179 -DE/DX = 0.0 ! ! D96 D(26,27,28,31) -179.9401 -DE/DX = 0.0 ! ! D97 D(39,27,28,29) 179.8679 -DE/DX = 0.0 ! ! D98 D(39,27,28,31) -0.0542 -DE/DX = 0.0 ! ! D99 D(27,28,29,30) 0.0156 -DE/DX = 0.0 ! ! D100 D(27,28,29,40) -179.9822 -DE/DX = 0.0 ! ! D101 D(31,28,29,30) 179.9377 -DE/DX = 0.0 ! ! D102 D(31,28,29,40) -0.0601 -DE/DX = 0.0 ! ! D103 D(28,29,30,25) 0.0427 -DE/DX = 0.0 ! ! D104 D(28,29,30,41) -179.9731 -DE/DX = 0.0 ! ! D105 D(40,29,30,25) -179.9594 -DE/DX = 0.0 ! ! D106 D(40,29,30,41) 0.0248 -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 0.394827D+01 0.100355D+02 0.334749D+02 x -0.311825D-01 -0.792581D-01 -0.264377D+00 y -0.335561D+01 -0.852911D+01 -0.284501D+02 z 0.208033D+01 0.528767D+01 0.176378D+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 0.608403D+03 0.901560D+02 0.100312D+03 aniso 0.930006D+03 0.137813D+03 0.153337D+03 xx 0.204226D+03 0.302631D+02 0.336723D+02 yx -0.483117D+02 -0.715906D+01 -0.796553D+01 yy 0.478644D+03 0.709278D+02 0.789178D+02 zx -0.149956D+02 -0.222212D+01 -0.247244D+01 zy -0.230441D+03 -0.341478D+02 -0.379945D+02 zz 0.114234D+04 0.169277D+03 0.188346D+03 ---------------------------------------------------------------------- Dipole orientation: 16 4.19162160 17.80446582 -0.89193432 9 0.02838269 9.05990517 -10.76159715 9 5.34010650 17.85100590 -11.56926135 8 4.88563386 14.00494097 -4.53948554 1 3.09196978 13.82873327 -4.23833476 7 9.31126765 8.74818392 -8.34576112 7 9.03305243 12.37165451 -10.64540952 7 8.76494783 12.85792455 -8.13260310 7 3.42253027 21.80286194 -3.70184270 7 0.30775254 34.88334547 1.39137297 6 9.36169691 9.88958202 -10.64957221 6 8.91323843 10.67932023 -6.81148193 6 8.10395359 15.35687466 -7.26541483 6 5.23926876 15.56579208 -6.68621397 6 3.72417748 14.55345786 -9.00647132 6 2.42665315 12.26349475 -8.82490218 6 1.28130053 11.27220682 -10.96705730 6 1.31673722 12.53929286 -13.28187044 6 2.65448956 14.76961253 -13.43312582 6 3.85188974 15.73961077 -11.35611076 6 4.51936069 18.21635067 -6.19324491 6 4.00489719 19.33876379 -3.89499792 6 3.51247499 20.59981850 0.49928790 6 3.16600051 22.52917636 -1.28264063 6 2.55418902 25.16094531 -0.67578299 6 2.39092362 26.00107075 1.83313685 6 1.81315710 28.49508343 2.37376960 6 1.38633136 30.20758470 0.39420915 6 1.54734087 29.38640760 -2.12351094 6 2.12625137 26.88914173 -2.64123628 6 0.79366164 32.77622562 0.94160595 1 9.66705066 8.86682692 -12.39210750 1 8.72699493 10.61979642 -4.77954122 1 2.37584632 11.19031581 -7.08259317 1 0.23505551 11.76375014 -14.85114013 1 4.41067797 19.46972526 -7.81216241 1 3.37551226 20.73033543 2.53439325 1 2.72537411 24.70672002 3.38812441 1 1.69210817 29.13311434 4.31736247 1 1.21724570 30.71344894 -3.65032081 1 2.25558994 26.23760729 -4.57987849 1 8.63929754 16.69394382 -8.73376594 1 9.14086754 15.78284776 -5.53076399 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.394827D+01 0.100355D+02 0.334749D+02 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.394827D+01 0.100355D+02 0.334749D+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 0.608403D+03 0.901560D+02 0.100312D+03 aniso 0.930006D+03 0.137813D+03 0.153337D+03 xx 0.204493D+03 0.303028D+02 0.337164D+02 yx -0.326376D+02 -0.483640D+01 -0.538122D+01 yy 0.751972D+03 0.111431D+03 0.123984D+03 zx 0.401662D+02 0.595201D+01 0.662251D+01 zy 0.399824D+03 0.592478D+02 0.659221D+02 zz 0.868743D+03 0.128734D+03 0.143236D+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,2.1803297224,5.356043881 ,7.7762785887\F,0.0389192017,7.3661894209,1.0741916361\F,2.8325725881, 10.1684129022,4.8249413105\O,2.5716531753,5.9354222132,5.0533500552\H, 1.6216770963,5.7550197148,5.0505727281\N,4.9416383074,6.1711659584,1.6 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TRUTH IS COMMUNICATED TO MEN ONLY BY DEEDS OF TRUTH. TOLSTOI,MY RELIGION Job cpu time: 0 days 3 hours 17 minutes 20.7 seconds. Elapsed time: 0 days 0 hours 49 minutes 22.7 seconds. File lengths (MBytes): RWF= 1416 Int= 0 D2E= 0 Chk= 38 Scr= 1 Normal termination of Gaussian 16 at Sat Feb 25 02:09:08 2023.