Entering Gaussian System, Link 0=g16 Input=isavuconazole_2113413_M06L_acetone.com Output=isavuconazole_2113413_M06L_acetone.log Initial command: /opt/g16/l1.exe "/tmp/Gau-127085.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= 127091. 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 23-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=acetone) ---------------------------------------------------------------------- 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=19,74=-53,75=-5/1,2,3; 4//1; 5/5=2,38=5,53=19/2; 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=19,74=-53,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5,53=19/2; 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 : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.91D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36813027. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2802. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 1904 41. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2802. Iteration 1 A^-1*A deviation from orthogonality is 2.54D-15 for 1696 220. EnCoef did 3 forward-backward iterations Rare condition: small coef for last iteration: 0.222D-15 EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations Restarting incremental Fock formation. Error on total polarization charges = 0.00954 SCF Done: E(RM06L) = -1754.61567493 A.U. after 23 cycles NFock= 23 Conv=0.37D-08 -V/T= 2.0065 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -88.60287 -24.53276 -24.53244 -19.02657 -14.28563 Alpha occ. eigenvalues -- -14.22089 -14.21657 -14.20123 -14.19000 -10.17416 Alpha occ. eigenvalues -- -10.15649 -10.15409 -10.14775 -10.13657 -10.13220 Alpha occ. eigenvalues -- -10.12921 -10.12831 -10.12031 -10.11690 -10.11472 Alpha occ. eigenvalues -- -10.11235 -10.10701 -10.10083 -10.09802 -10.09726 Alpha occ. eigenvalues -- -10.09364 -10.08863 -10.08006 -10.07716 -10.05955 Alpha occ. eigenvalues -- -7.95572 -5.86713 -5.86299 -5.85942 -1.20734 Alpha occ. eigenvalues -- -1.20261 -1.05071 -1.03907 -0.95580 -0.88214 Alpha occ. eigenvalues -- -0.87715 -0.85038 -0.83959 -0.81747 -0.79804 Alpha occ. eigenvalues -- -0.79306 -0.77318 -0.74086 -0.73956 -0.71699 Alpha occ. eigenvalues -- -0.71180 -0.68410 -0.63831 -0.62481 -0.59978 Alpha occ. eigenvalues -- -0.59718 -0.58432 -0.57896 -0.56636 -0.55722 Alpha occ. eigenvalues -- -0.54193 -0.53142 -0.51556 -0.50765 -0.50369 Alpha occ. eigenvalues -- -0.49272 -0.47987 -0.46687 -0.46400 -0.45733 Alpha occ. eigenvalues -- -0.44375 -0.43524 -0.42781 -0.42511 -0.41994 Alpha occ. eigenvalues -- -0.41701 -0.40917 -0.40686 -0.40182 -0.39757 Alpha occ. eigenvalues -- -0.39331 -0.39026 -0.38571 -0.38112 -0.37935 Alpha occ. eigenvalues -- -0.37174 -0.35457 -0.35220 -0.33992 -0.33836 Alpha occ. eigenvalues -- -0.33622 -0.33480 -0.32799 -0.32092 -0.31206 Alpha occ. eigenvalues -- -0.30621 -0.29639 -0.29315 -0.28261 -0.27459 Alpha occ. eigenvalues -- -0.27113 -0.25817 -0.25495 -0.24995 -0.24201 Alpha occ. eigenvalues -- -0.23721 -0.21603 -0.17764 Alpha virt. eigenvalues -- -0.16679 -0.09661 -0.05150 -0.04226 -0.03121 Alpha virt. eigenvalues -- 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-0.000108 -0.000000 3 F 0.000000 0.000000 0.000000 -0.000016 -0.000010 0.013856 4 O 0.000000 0.000000 0.002825 0.009044 -0.000000 0.002623 5 H 0.000000 0.000000 -0.000099 -0.001643 0.000000 0.000023 6 N 0.000000 -0.039733 -0.027801 0.000065 0.000000 -0.000000 7 N 0.000000 -0.046424 0.002751 -0.000051 -0.000002 -0.000005 8 N 0.000000 0.005027 -0.040181 0.000095 -0.000000 -0.000009 9 N -0.000000 -0.000000 -0.000000 0.000000 -0.000000 0.000753 10 N 0.878507 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.404332 0.005907 -0.000028 0.000001 -0.000000 12 C 0.000000 0.006181 0.390150 0.000658 -0.000000 -0.000005 13 C 0.000000 -0.000125 0.002078 -0.000651 0.000001 -0.000517 14 C 0.000000 0.000001 -0.000147 -0.007208 0.000012 -0.025067 15 C -0.000000 -0.000006 0.000079 -0.039639 0.000612 -0.006808 16 C 0.000000 -0.000001 0.000023 0.364009 0.003820 -0.000191 17 C 0.000000 0.000005 -0.000001 -0.019683 -0.041421 0.000001 18 C 0.000000 0.000011 0.000000 0.004887 0.366900 -0.000010 19 C -0.000000 0.000003 0.000000 0.000176 -0.026662 0.000143 20 C 0.000000 0.000001 -0.000004 0.002550 0.001758 -0.000061 21 C -0.000000 -0.000000 0.000026 0.000414 0.000001 0.358874 22 C -0.000000 -0.000000 -0.000000 -0.000011 -0.000000 -0.030513 23 C -0.000000 -0.000000 0.000000 -0.000000 0.000000 0.000048 24 C -0.000007 0.000000 0.000000 -0.000000 0.000000 0.000344 25 C 0.000623 -0.000000 -0.000000 -0.000000 0.000000 -0.000010 26 C 0.004683 0.000000 0.000000 -0.000000 -0.000000 0.000000 27 C -0.039702 0.000000 0.000000 0.000000 -0.000000 -0.000000 28 C 0.269808 0.000000 -0.000000 -0.000000 0.000000 0.000000 29 C -0.039761 -0.000000 -0.000000 -0.000000 0.000000 0.000000 30 C 0.004179 -0.000000 -0.000000 0.000000 -0.000000 -0.000004 31 C 4.650571 0.000000 -0.000000 -0.000000 0.000000 0.000000 32 H 0.000000 0.498035 -0.000096 0.000000 0.000000 0.000000 33 H -0.000000 -0.000096 0.463014 0.000043 0.000000 -0.000001 34 H -0.000000 0.000000 0.000043 0.524822 -0.000138 -0.000023 35 H 0.000000 0.000000 0.000000 -0.000138 0.526156 0.000000 36 H 0.000000 0.000000 -0.000001 -0.000023 0.000000 0.477988 37 H 0.000000 0.000000 -0.000000 -0.000000 0.000000 0.000001 38 H -0.000168 -0.000000 0.000000 0.000000 -0.000000 0.000000 39 H -0.003417 0.000000 0.000000 -0.000000 0.000000 0.000000 40 H -0.003623 -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 -0.000100 -0.000004 -0.000000 0.000001 43 H 0.000000 0.000005 0.000526 -0.000011 -0.000000 0.000102 37 38 39 40 41 42 1 S -0.027416 0.000010 -0.000000 -0.000000 0.000067 -0.000005 2 F 0.000000 0.000000 0.000000 0.000000 0.000000 -0.000000 3 F 0.000000 0.000000 -0.000000 0.000000 0.000000 0.008871 4 O -0.000000 -0.000000 -0.000000 -0.000000 0.000000 0.002715 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 -0.000179 7 N 0.000000 -0.000000 0.000000 0.000000 -0.000000 0.003178 8 N -0.000000 0.000000 -0.000000 -0.000000 0.000000 -0.031501 9 N 0.003469 -0.000009 0.000001 -0.000004 0.013947 0.000002 10 N 0.000000 -0.000000 0.000716 0.000692 -0.000000 0.000000 11 C 0.000000 -0.000000 0.000000 -0.000000 0.000000 -0.000117 12 C -0.000000 0.000000 -0.000000 0.000000 0.000000 0.003522 13 C -0.000000 -0.000000 -0.000000 -0.000000 -0.000000 0.383981 14 C -0.000001 -0.000000 -0.000000 -0.000000 0.000000 -0.032035 15 C -0.000000 -0.000000 0.000000 0.000000 0.000000 -0.005402 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000084 17 C 0.000000 -0.000000 0.000000 0.000000 0.000000 0.000011 18 C -0.000000 -0.000000 -0.000000 -0.000000 0.000000 -0.000007 19 C 0.000000 -0.000000 -0.000000 -0.000000 -0.000000 0.000066 20 C 0.000000 0.000000 -0.000000 -0.000000 -0.000000 0.000548 21 C -0.000073 0.000000 0.000000 -0.000000 -0.000020 -0.001354 22 C 0.002739 -0.000001 -0.000000 0.000000 -0.000277 0.000257 23 C 0.362680 0.003629 0.000003 0.000002 0.000498 0.000000 24 C -0.008959 -0.008030 -0.000143 -0.000128 -0.009042 0.000000 25 C -0.003287 -0.034788 0.001403 0.001546 -0.036195 0.000000 26 C 0.001514 0.371193 -0.023933 0.000432 0.003604 0.000000 27 C 0.000077 -0.025728 0.375730 0.003288 0.000460 -0.000000 28 C -0.000000 0.002338 -0.035807 -0.036580 0.002415 0.000000 29 C 0.000001 0.000542 0.003179 0.376178 -0.029888 -0.000000 30 C -0.000170 0.003689 0.000505 -0.024120 0.375654 0.000000 31 C 0.000000 -0.000168 -0.003417 -0.003623 -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 -0.000100 34 H -0.000000 0.000000 -0.000000 0.000000 0.000000 -0.000004 35 H 0.000000 -0.000000 0.000000 -0.000000 -0.000000 -0.000000 36 H 0.000001 0.000000 0.000000 -0.000000 0.000065 0.000001 37 H 0.438624 0.000631 0.000001 0.000000 -0.000005 0.000000 38 H 0.000631 0.526123 -0.003652 0.000016 -0.000141 0.000000 39 H 0.000001 -0.003652 0.495215 -0.000135 0.000016 0.000000 40 H 0.000000 0.000016 -0.000135 0.497104 -0.003448 0.000000 41 H -0.000005 -0.000141 0.000016 -0.003448 0.503664 0.000000 42 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.493459 43 H 0.000000 -0.000000 0.000000 -0.000000 -0.000000 -0.018041 43 1 S 0.000667 2 F -0.000000 3 F 0.000123 4 O -0.001609 5 H -0.000183 6 N 0.000070 7 N 0.002560 8 N -0.035742 9 N -0.000019 10 N 0.000000 11 C -0.000256 12 C -0.001324 13 C 0.390408 14 C -0.039254 15 C 0.005319 16 C 0.000026 17 C -0.000001 18 C -0.000000 19 C -0.000001 20 C 0.000027 21 C -0.002753 22 C 0.001090 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 0.000526 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 -0.018041 43 H 0.507323 Mulliken charges: 1 1 S 0.380958 2 F -0.329034 3 F -0.336479 4 O -0.601176 5 H 0.364232 6 N -0.522154 7 N -0.300986 8 N -0.273495 9 N -0.516238 10 N -0.525911 11 C 0.189494 12 C 0.264459 13 C -0.083553 14 C 0.234425 15 C -0.018088 16 C -0.246129 17 C 0.412410 18 C -0.244728 19 C -0.179578 20 C 0.364130 21 C -0.127714 22 C 0.079231 23 C -0.382466 24 C 0.320720 25 C 0.064925 26 C -0.159647 27 C -0.137569 28 C 0.063894 29 C -0.132096 30 C -0.146426 31 C 0.278453 32 H 0.172801 33 H 0.200980 34 H 0.163309 35 H 0.169079 36 H 0.204364 37 H 0.230175 38 H 0.164347 39 H 0.190319 40 H 0.188781 41 H 0.178770 42 H 0.192259 43 H 0.190952 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 0.380958 2 F -0.329034 3 F -0.336479 4 O -0.236944 6 N -0.522154 7 N -0.300986 8 N -0.273495 9 N -0.516238 10 N -0.525911 11 C 0.362296 12 C 0.465439 13 C 0.299659 14 C 0.234425 15 C -0.018088 16 C -0.082820 17 C 0.412410 18 C -0.075649 19 C -0.179578 20 C 0.364130 21 C 0.076650 22 C 0.079231 23 C -0.152291 24 C 0.320720 25 C 0.064925 26 C 0.004700 27 C 0.052750 28 C 0.063894 29 C 0.056685 30 C 0.032344 31 C 0.278453 Electronic spatial extent (au): = 102103.4978 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0663 Y= -8.2655 Z= 4.5279 Tot= 9.4247 Quadrupole moment (field-independent basis, Debye-Ang): XX= -181.9568 YY= -297.9187 ZZ= -207.6752 XY= -10.8688 XZ= 34.6726 YZ= -45.1938 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 47.2268 YY= -68.7351 ZZ= 21.5083 XY= -10.8688 XZ= 34.6726 YZ= -45.1938 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -1147.1200 YYY= -5422.6067 ZZZ= -5513.7894 XYY= -547.9349 XXY= -1398.6762 XXZ= -1153.6799 XZZ= 28.3165 YZZ= -2479.6589 YYZ= -2072.2468 XYZ= 166.1745 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -7363.6858 YYYY= -78187.6891 ZZZZ= -116496.8460 XXXY= -8409.8324 XXXZ= -5561.9716 YYYX= -10392.3913 YYYZ= -37852.1172 ZZZX= -1454.6433 ZZZY= -54340.0526 XXYY= -12364.5124 XXZZ= -12469.8171 YYZZ= -36973.0435 XXYZ= -9015.8496 YYXZ= -1233.3620 ZZXY= -359.4000 N-N= 2.810349274074D+03 E-N=-9.728379191771D+03 KE= 1.743349809335D+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 -0.001363695 0.001816045 0.003953337 2 9 -0.001422229 -0.002631836 -0.002829402 3 9 0.002246554 0.002496220 0.002397155 4 8 -0.003691613 0.002045396 -0.000097447 5 1 0.003914726 -0.000619749 -0.000134754 6 7 0.000184980 0.001408104 -0.002306335 7 7 0.000404432 -0.002077032 -0.000327762 8 7 -0.000669579 -0.001606415 -0.001950233 9 7 -0.000269882 0.000748209 0.001268705 10 7 -0.000234483 0.000369451 0.000879550 11 6 0.000824575 0.002399987 -0.004320964 12 6 -0.000996821 -0.001206721 0.006287314 13 6 0.001625145 0.000676138 0.004306057 14 6 -0.001460368 -0.004591801 -0.000945619 15 6 0.001727919 0.000641350 0.002160538 16 6 0.000711837 -0.002297000 -0.001329096 17 6 0.000881312 0.003282264 0.003071320 18 6 -0.001713964 -0.004402744 -0.001035091 19 6 0.002582623 0.011131487 0.001992706 20 6 -0.005214614 -0.007610566 -0.005706875 21 6 0.000336401 0.001543858 0.001533000 22 6 0.000395794 -0.003091849 -0.001215415 23 6 0.001406751 -0.003789368 -0.003736463 24 6 -0.000287967 0.003581290 -0.000553392 25 6 -0.000250561 0.000298520 0.000640094 26 6 0.000495659 -0.003071454 -0.000478170 27 6 -0.000330524 -0.001608701 0.002381222 28 6 0.000262266 -0.000567297 -0.000892234 29 6 -0.000457956 0.003421987 0.000248528 30 6 0.000098943 0.001057777 -0.000992950 31 6 0.000455843 -0.000582283 -0.001774245 32 1 -0.000085797 -0.000493385 0.000999788 33 1 0.000231487 0.001824130 -0.000328883 34 1 -0.000461396 0.001373835 0.000941184 35 1 0.000712963 -0.000543755 0.000464682 36 1 0.000283024 -0.001058807 -0.000172883 37 1 0.000265866 0.001054042 -0.001184588 38 1 -0.000379161 0.001980411 0.000608190 39 1 0.000279658 0.000706411 -0.001696900 40 1 0.000330262 -0.001534632 -0.000678364 41 1 -0.000338830 -0.000477306 0.001724421 42 1 -0.000211894 -0.001516871 0.000151534 43 1 -0.000817690 0.001522659 -0.001321261 ------------------------------------------------------------------- Cartesian Forces: Max 0.011131487 RMS 0.002273040 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006591822 RMS 0.001191051 Search for a local minimum. Step number 1 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00230 0.00230 0.01091 0.01165 0.01220 Eigenvalues --- 0.01395 0.01395 0.01446 0.01567 0.01717 Eigenvalues --- 0.01753 0.01753 0.01799 0.01829 0.01927 Eigenvalues --- 0.02010 0.02044 0.02050 0.02122 0.02131 Eigenvalues --- 0.02152 0.02168 0.02169 0.02172 0.02173 Eigenvalues --- 0.02194 0.02204 0.02209 0.02213 0.02261 Eigenvalues --- 0.02283 0.02312 0.02315 0.02418 0.02453 Eigenvalues --- 0.02472 0.02512 0.04382 0.05509 0.05676 Eigenvalues --- 0.07106 0.07398 0.09344 0.12751 0.15949 Eigenvalues --- 0.15982 0.15999 0.15999 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.17054 0.17568 0.22000 0.22000 0.22042 Eigenvalues --- 0.22964 0.23128 0.23309 0.23479 0.23649 Eigenvalues --- 0.23909 0.24000 0.24700 0.24784 0.24960 Eigenvalues --- 0.24964 0.24970 0.24973 0.24992 0.24999 Eigenvalues --- 0.25000 0.25000 0.26447 0.26595 0.27750 Eigenvalues --- 0.34099 0.34708 0.34810 0.34907 0.35010 Eigenvalues --- 0.35101 0.35132 0.35149 0.35187 0.35213 Eigenvalues --- 0.35357 0.35541 0.35609 0.35646 0.36261 Eigenvalues --- 0.39613 0.41429 0.41657 0.42096 0.42254 Eigenvalues --- 0.42624 0.44111 0.44218 0.45110 0.45141 Eigenvalues --- 0.46121 0.46160 0.46670 0.46851 0.48296 Eigenvalues --- 0.48539 0.49884 0.50257 0.51262 0.52777 Eigenvalues --- 0.53148 0.53150 0.53658 0.55246 0.56432 Eigenvalues --- 0.57698 0.61393 1.22432 RFO step: Lambda=-1.16782281D-03 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.03506935 RMS(Int)= 0.00031235 Iteration 2 RMS(Cart)= 0.00058031 RMS(Int)= 0.00001357 Iteration 3 RMS(Cart)= 0.00000014 RMS(Int)= 0.00001357 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.38953 -0.00174 0.00000 -0.00659 -0.00660 3.38293 R2 3.21401 -0.00448 0.00000 -0.01263 -0.01263 3.20138 R3 2.53881 0.00405 0.00000 0.00716 0.00716 2.54597 R4 2.57162 0.00409 0.00000 0.00774 0.00774 2.57936 R5 1.83514 -0.00376 0.00000 -0.00706 -0.00706 1.82807 R6 2.68801 -0.00142 0.00000 -0.00337 -0.00337 2.68464 R7 2.57122 0.00026 0.00000 0.00092 0.00091 2.57214 R8 2.49092 0.00432 0.00000 0.00708 0.00708 2.49800 R9 2.57491 0.00109 0.00000 0.00167 0.00167 2.57658 R10 2.50203 0.00040 0.00000 0.00073 0.00073 2.50276 R11 2.55822 -0.00275 0.00000 -0.00535 -0.00535 2.55288 R12 2.72082 0.00178 0.00000 0.00447 0.00447 2.72529 R13 2.53329 0.00085 0.00000 0.00156 0.00156 2.53485 R14 2.54507 -0.00149 0.00000 -0.00257 -0.00257 2.54249 R15 2.20801 0.00098 0.00000 0.00080 0.00080 2.20881 R16 2.04697 -0.00111 0.00000 -0.00312 -0.00312 2.04385 R17 2.04639 -0.00177 0.00000 -0.00494 -0.00494 2.04145 R18 2.92688 0.00036 0.00000 0.00130 0.00130 2.92818 R19 2.06152 -0.00146 0.00000 -0.00420 -0.00420 2.05732 R20 2.07163 -0.00215 0.00000 -0.00630 -0.00630 2.06533 R21 2.95316 0.00060 0.00000 0.00225 0.00225 2.95541 R22 2.78811 -0.00004 0.00000 -0.00012 -0.00012 2.78798 R23 2.63833 -0.00073 0.00000 -0.00186 -0.00187 2.63646 R24 2.63674 0.00066 0.00000 0.00144 0.00144 2.63818 R25 2.62482 -0.00023 0.00000 -0.00078 -0.00079 2.62403 R26 2.05098 -0.00137 0.00000 -0.00388 -0.00388 2.04711 R27 2.64303 0.00048 0.00000 0.00103 0.00103 2.64405 R28 2.58854 0.00442 0.00000 0.00890 0.00891 2.59745 R29 2.05984 -0.00096 0.00000 -0.00274 -0.00274 2.05710 R30 2.57893 0.00169 0.00000 0.00351 0.00352 2.58245 R31 2.61369 -0.00141 0.00000 -0.00290 -0.00290 2.61079 R32 2.05330 -0.00109 0.00000 -0.00308 -0.00308 2.05023 R33 2.63832 0.00273 0.00000 0.00590 0.00590 2.64422 R34 2.04806 -0.00156 0.00000 -0.00438 -0.00438 2.04368 R35 2.76975 -0.00002 0.00000 -0.00006 -0.00006 2.76969 R36 2.65009 0.00048 0.00000 0.00106 0.00106 2.65115 R37 2.65117 0.00085 0.00000 0.00185 0.00185 2.65302 R38 2.61643 -0.00053 0.00000 -0.00107 -0.00107 2.61536 R39 2.05659 -0.00208 0.00000 -0.00591 -0.00591 2.05068 R40 2.65179 0.00054 0.00000 0.00122 0.00122 2.65301 R41 2.05433 -0.00177 0.00000 -0.00503 -0.00503 2.04931 R42 2.65217 0.00049 0.00000 0.00109 0.00109 2.65327 R43 2.69363 -0.00094 0.00000 -0.00225 -0.00225 2.69137 R44 2.61608 -0.00088 0.00000 -0.00182 -0.00182 2.61425 R45 2.05461 -0.00165 0.00000 -0.00469 -0.00469 2.04992 R46 2.05373 -0.00166 0.00000 -0.00471 -0.00471 2.04902 A1 1.54605 0.00016 0.00000 -0.00006 -0.00009 1.54597 A2 1.87845 0.00229 0.00000 0.01419 0.01419 1.89264 A3 1.78035 0.00101 0.00000 0.00608 0.00608 1.78643 A4 1.77152 0.00220 0.00000 0.00799 0.00799 1.77952 A5 1.91379 -0.00022 0.00000 -0.00154 -0.00155 1.91223 A6 2.09627 0.00181 0.00000 0.00826 0.00825 2.10451 A7 2.26261 -0.00157 0.00000 -0.00529 -0.00531 2.25730 A8 1.95764 -0.00144 0.00000 -0.00523 -0.00524 1.95241 A9 2.02695 -0.00245 0.00000 -0.00998 -0.00998 2.01697 A10 2.14359 0.00126 0.00000 0.00523 0.00523 2.14882 A11 2.11260 0.00119 0.00000 0.00475 0.00475 2.11735 A12 1.93195 -0.00055 0.00000 -0.00246 -0.00247 1.92948 A13 2.21437 0.00088 0.00000 0.00497 0.00497 2.21934 A14 2.13686 -0.00033 0.00000 -0.00251 -0.00251 2.13435 A15 1.95107 -0.00088 0.00000 -0.00356 -0.00356 1.94751 A16 1.87751 0.00053 0.00000 0.00565 0.00565 1.88316 A17 1.91409 0.00005 0.00000 -0.00267 -0.00267 1.91141 A18 1.92528 0.00036 0.00000 0.00389 0.00389 1.92916 A19 1.88291 0.00028 0.00000 -0.00051 -0.00052 1.88239 A20 1.91303 -0.00034 0.00000 -0.00291 -0.00290 1.91013 A21 1.81719 -0.00021 0.00000 -0.00096 -0.00095 1.81625 A22 1.93543 0.00007 0.00000 0.00527 0.00526 1.94070 A23 1.95086 0.00082 0.00000 0.00738 0.00737 1.95823 A24 1.89793 0.00060 0.00000 0.00081 0.00078 1.89871 A25 1.94987 -0.00111 0.00000 -0.01064 -0.01065 1.93922 A26 1.91063 -0.00018 0.00000 -0.00191 -0.00195 1.90868 A27 2.09077 -0.00072 0.00000 -0.00227 -0.00228 2.08849 A28 2.10990 0.00150 0.00000 0.00660 0.00659 2.11650 A29 2.07533 -0.00077 0.00000 -0.00362 -0.00363 2.07170 A30 2.08697 -0.00065 0.00000 -0.00421 -0.00427 2.08269 A31 2.12180 -0.00022 0.00000 -0.00071 -0.00075 2.12104 A32 2.07158 0.00089 0.00000 0.00623 0.00619 2.07777 A33 2.07308 -0.00121 0.00000 -0.00420 -0.00422 2.06886 A34 2.08829 0.00018 0.00000 0.00134 0.00132 2.08961 A35 2.12067 0.00105 0.00000 0.00349 0.00346 2.12413 A36 2.03930 0.00227 0.00000 0.01064 0.01064 2.04994 A37 2.08332 -0.00124 0.00000 -0.00571 -0.00574 2.07757 A38 2.15922 -0.00102 0.00000 -0.00435 -0.00439 2.15483 A39 2.15486 -0.00659 0.00000 -0.02508 -0.02502 2.12983 A40 2.07313 -0.00169 0.00000 -0.00688 -0.00689 2.06624 A41 2.12134 -0.00301 0.00000 -0.01215 -0.01216 2.10917 A42 2.08675 0.00471 0.00000 0.01906 0.01908 2.10584 A43 2.23435 0.00009 0.00000 0.00040 0.00039 2.23474 A44 2.04667 -0.00016 0.00000 -0.00097 -0.00098 2.04570 A45 2.00205 0.00007 0.00000 0.00049 0.00048 2.00253 A46 1.96447 0.00104 0.00000 0.00412 0.00410 1.96857 A47 2.18343 0.00016 0.00000 0.00055 0.00055 2.18398 A48 2.13406 -0.00121 0.00000 -0.00495 -0.00495 2.12911 A49 1.95067 0.00046 0.00000 0.00175 0.00174 1.95240 A50 2.10044 -0.00062 0.00000 -0.00330 -0.00330 2.09714 A51 2.23205 0.00016 0.00000 0.00151 0.00151 2.23356 A52 2.00580 -0.00022 0.00000 -0.00069 -0.00070 2.00509 A53 2.09083 0.00099 0.00000 0.00389 0.00389 2.09471 A54 2.18653 -0.00077 0.00000 -0.00316 -0.00316 2.18337 A55 2.12509 -0.00126 0.00000 -0.00510 -0.00510 2.11999 A56 2.08500 0.00045 0.00000 0.00173 0.00173 2.08673 A57 2.07309 0.00081 0.00000 0.00337 0.00337 2.07646 A58 2.11007 -0.00054 0.00000 -0.00219 -0.00220 2.10787 A59 2.09953 0.00063 0.00000 0.00331 0.00331 2.10284 A60 2.07359 -0.00009 0.00000 -0.00112 -0.00112 2.07247 A61 2.09340 -0.00062 0.00000 -0.00253 -0.00253 2.09087 A62 2.10315 -0.00026 0.00000 -0.00229 -0.00229 2.10087 A63 2.08663 0.00088 0.00000 0.00482 0.00482 2.09145 A64 2.08653 0.00143 0.00000 0.00589 0.00589 2.09242 A65 2.09630 -0.00053 0.00000 -0.00221 -0.00221 2.09409 A66 2.10036 -0.00090 0.00000 -0.00368 -0.00368 2.09668 A67 2.09547 -0.00102 0.00000 -0.00444 -0.00444 2.09103 A68 2.08555 0.00096 0.00000 0.00504 0.00503 2.09058 A69 2.10216 0.00006 0.00000 -0.00060 -0.00060 2.10157 A70 2.10781 -0.00005 0.00000 -0.00010 -0.00010 2.10771 A71 2.07015 0.00079 0.00000 0.00478 0.00478 2.07493 A72 2.10522 -0.00074 0.00000 -0.00468 -0.00468 2.10054 A73 3.13989 0.00009 0.00000 0.00474 0.00474 3.14463 A74 3.14150 0.00001 0.00000 0.00058 0.00058 3.14208 D1 -0.01264 -0.00016 0.00000 -0.01019 -0.01020 -0.02283 D2 3.07643 -0.00030 0.00000 -0.01627 -0.01630 3.06013 D3 0.00398 0.00014 0.00000 0.01015 0.01014 0.01412 D4 3.13707 0.00010 0.00000 0.00545 0.00545 -3.14066 D5 -2.98737 -0.00057 0.00000 -0.00536 -0.00536 -2.99272 D6 -0.94907 0.00005 0.00000 -0.00244 -0.00246 -0.95153 D7 1.18823 0.00046 0.00000 0.00410 0.00412 1.19235 D8 0.00477 -0.00012 0.00000 -0.00361 -0.00359 0.00118 D9 3.13619 -0.00009 0.00000 -0.00361 -0.00360 3.13259 D10 -0.01520 0.00011 0.00000 0.00439 0.00440 -0.01080 D11 3.12956 0.00020 0.00000 0.00689 0.00689 3.13646 D12 -0.01632 -0.00001 0.00000 0.00156 0.00157 -0.01474 D13 -3.01711 0.00001 0.00000 -0.00735 -0.00739 -3.02450 D14 0.00720 0.00007 0.00000 0.00127 0.00125 0.00845 D15 -3.12442 0.00003 0.00000 0.00126 0.00126 -3.12315 D16 0.02103 -0.00010 0.00000 -0.00412 -0.00411 0.01693 D17 -3.12357 -0.00019 0.00000 -0.00647 -0.00645 -3.13001 D18 3.00431 0.00025 0.00000 0.00739 0.00736 3.01167 D19 -0.14028 0.00016 0.00000 0.00504 0.00502 -0.13527 D20 1.70015 0.00035 0.00000 0.01858 0.01858 1.71872 D21 -0.41598 0.00010 0.00000 0.01221 0.01222 -0.40377 D22 -2.49548 0.00017 0.00000 0.01390 0.01391 -2.48157 D23 -1.26897 0.00017 0.00000 0.00695 0.00694 -1.26203 D24 2.89809 -0.00008 0.00000 0.00059 0.00058 2.89866 D25 0.81859 -0.00001 0.00000 0.00227 0.00227 0.82086 D26 0.01800 0.00011 0.00000 0.00723 0.00722 0.02522 D27 -3.07276 0.00020 0.00000 0.01295 0.01293 -3.05983 D28 -0.01531 0.00001 0.00000 0.00071 0.00071 -0.01460 D29 3.13377 -0.00006 0.00000 -0.00433 -0.00434 3.12942 D30 1.19647 -0.00027 0.00000 -0.01827 -0.01828 1.17819 D31 -0.86776 -0.00052 0.00000 -0.02424 -0.02424 -0.89199 D32 -2.97847 0.00000 0.00000 -0.01565 -0.01564 -2.99411 D33 -2.99848 0.00006 0.00000 -0.01088 -0.01088 -3.00936 D34 1.22048 -0.00019 0.00000 -0.01684 -0.01684 1.20364 D35 -0.89023 0.00034 0.00000 -0.00825 -0.00825 -0.89848 D36 -0.90935 0.00003 0.00000 -0.01246 -0.01247 -0.92182 D37 -2.97358 -0.00022 0.00000 -0.01843 -0.01842 -2.99201 D38 1.19889 0.00030 0.00000 -0.00983 -0.00983 1.18906 D39 -0.10129 0.00047 0.00000 0.05248 0.05248 -0.04881 D40 -3.11299 0.00041 0.00000 0.04642 0.04640 -3.06658 D41 1.88673 0.00060 0.00000 0.05464 0.05465 1.94138 D42 -1.12497 0.00054 0.00000 0.04857 0.04857 -1.07640 D43 -2.26180 -0.00050 0.00000 0.04085 0.04086 -2.22094 D44 1.00969 -0.00056 0.00000 0.03479 0.03478 1.04447 D45 0.22583 -0.00038 0.00000 -0.01017 -0.01018 0.21565 D46 -2.93210 -0.00050 0.00000 -0.01727 -0.01728 -2.94938 D47 -1.80263 0.00007 0.00000 -0.00687 -0.00684 -1.80947 D48 1.32263 -0.00005 0.00000 -0.01397 -0.01394 1.30869 D49 2.37725 0.00016 0.00000 0.00026 0.00025 2.37750 D50 -0.78068 0.00004 0.00000 -0.00684 -0.00685 -0.78753 D51 -3.03128 -0.00022 0.00000 -0.00867 -0.00867 -3.03995 D52 0.02824 0.00024 0.00000 0.01047 0.01045 0.03869 D53 -0.01701 0.00000 0.00000 -0.00196 -0.00198 -0.01900 D54 3.04251 0.00047 0.00000 0.01717 0.01714 3.05964 D55 -0.00890 0.00006 0.00000 0.00382 0.00381 -0.00509 D56 3.06647 0.00006 0.00000 0.00382 0.00380 3.07027 D57 -3.02173 0.00000 0.00000 -0.00229 -0.00230 -3.02403 D58 0.05365 -0.00000 0.00000 -0.00228 -0.00231 0.05133 D59 -3.13461 -0.00021 0.00000 -0.00919 -0.00915 3.13942 D60 -0.04456 0.00015 0.00000 0.00526 0.00527 -0.03929 D61 0.08669 -0.00062 0.00000 -0.02747 -0.02748 0.05921 D62 -3.10644 -0.00025 0.00000 -0.01302 -0.01306 -3.11950 D63 -3.12644 0.00030 0.00000 0.01159 0.01161 -3.11483 D64 0.06886 0.00000 0.00000 0.00029 0.00030 0.06916 D65 0.06713 -0.00002 0.00000 -0.00282 -0.00281 0.06432 D66 -3.02076 -0.00032 0.00000 -0.01413 -0.01412 -3.03488 D67 -0.02965 -0.00005 0.00000 -0.00194 -0.00193 -0.03158 D68 3.05567 0.00026 0.00000 0.00988 0.00990 3.06558 D69 3.04315 0.00015 0.00000 0.00483 0.00481 3.04796 D70 -0.03034 0.00009 0.00000 0.00458 0.00457 -0.02577 D71 0.04143 -0.00016 0.00000 -0.00608 -0.00609 0.03534 D72 3.12565 -0.00024 0.00000 -0.01246 -0.01245 3.11320 D73 -3.08417 -0.00004 0.00000 0.00087 0.00087 -3.08330 D74 0.00004 -0.00012 0.00000 -0.00550 -0.00549 -0.00545 D75 0.00539 -0.00011 0.00000 -0.00862 -0.00861 -0.00323 D76 3.13902 -0.00002 0.00000 -0.00323 -0.00323 3.13579 D77 -3.12691 -0.00006 0.00000 -0.00345 -0.00344 -3.13035 D78 0.00673 0.00003 0.00000 0.00195 0.00194 0.00867 D79 -3.11724 0.00007 0.00000 0.00439 0.00439 -3.11285 D80 0.02362 0.00003 0.00000 0.00250 0.00250 0.02613 D81 0.03267 -0.00002 0.00000 -0.00122 -0.00123 0.03144 D82 -3.10966 -0.00005 0.00000 -0.00311 -0.00311 -3.11277 D83 -3.14087 -0.00004 0.00000 -0.00208 -0.00208 3.14024 D84 0.00376 -0.00003 0.00000 -0.00161 -0.00161 0.00215 D85 0.00145 -0.00001 0.00000 -0.00020 -0.00020 0.00125 D86 -3.13711 0.00000 0.00000 0.00027 0.00027 -3.13684 D87 3.14098 0.00005 0.00000 0.00218 0.00218 -3.14002 D88 -0.00063 0.00003 0.00000 0.00172 0.00172 0.00109 D89 -0.00132 0.00001 0.00000 0.00034 0.00034 -0.00098 D90 3.14025 -0.00000 0.00000 -0.00012 -0.00012 3.14013 D91 -0.00057 -0.00000 0.00000 -0.00019 -0.00018 -0.00075 D92 -3.14101 0.00001 0.00000 0.00029 0.00029 -3.14073 D93 3.13803 -0.00001 0.00000 -0.00064 -0.00064 3.13739 D94 -0.00241 -0.00000 0.00000 -0.00017 -0.00017 -0.00258 D95 -0.00046 0.00001 0.00000 0.00043 0.00043 -0.00002 D96 -3.14126 0.00002 0.00000 0.00077 0.00077 -3.14049 D97 3.14000 -0.00000 0.00000 -0.00004 -0.00004 3.13996 D98 -0.00080 0.00001 0.00000 0.00030 0.00030 -0.00051 D99 0.00058 -0.00001 0.00000 -0.00030 -0.00030 0.00029 D100 -3.14100 0.00000 0.00000 0.00015 0.00015 -3.14085 D101 3.14138 -0.00001 0.00000 -0.00063 -0.00063 3.14075 D102 -0.00020 -0.00000 0.00000 -0.00019 -0.00019 -0.00039 D103 0.00031 -0.00000 0.00000 -0.00009 -0.00009 0.00022 D104 -3.14126 0.00001 0.00000 0.00037 0.00037 -3.14088 D105 -3.14128 -0.00001 0.00000 -0.00054 -0.00054 3.14136 D106 0.00033 -0.00000 0.00000 -0.00007 -0.00007 0.00026 Item Value Threshold Converged? Maximum Force 0.006592 0.000002 NO RMS Force 0.001191 0.000001 NO Maximum Displacement 0.152111 0.000006 NO RMS Displacement 0.035272 0.000004 NO Predicted change in Energy=-5.978774D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.194480 5.354693 7.773361 2 9 0 -0.014214 7.356970 1.113545 3 9 0 2.892345 10.174738 4.766910 4 8 0 2.579504 5.940637 5.049073 5 1 0 1.629715 5.757141 5.055621 6 7 0 4.947561 6.170406 1.655060 7 7 0 4.798812 8.216254 2.632204 8 7 0 4.650523 7.226611 3.558306 9 7 0 1.764855 7.733445 8.783986 10 7 0 0.065978 9.098871 16.071823 11 6 0 4.979009 7.524186 1.517479 12 6 0 4.730497 6.022739 2.950613 13 6 0 4.284434 7.542166 4.917068 14 6 0 2.766722 7.344597 5.159043 15 6 0 1.975708 8.109262 4.047523 16 6 0 1.264828 7.389473 3.086790 17 6 0 0.666174 8.068102 2.033597 18 6 0 0.717188 9.462779 1.933810 19 6 0 1.450972 10.139283 2.878896 20 6 0 2.081782 9.493992 3.905148 21 6 0 2.368607 7.857958 6.483651 22 6 0 2.086900 7.135638 7.627169 23 6 0 1.831293 5.510261 9.420741 24 6 0 1.630553 6.845946 9.786229 25 6 0 1.294909 7.309082 11.135671 26 6 0 1.181044 6.413997 12.209942 27 6 0 0.864936 6.867271 13.478815 28 6 0 0.655868 8.238120 13.697984 29 6 0 0.768302 9.142524 12.629917 30 6 0 1.084455 8.677926 11.365797 31 6 0 0.331713 8.709024 15.002421 32 1 0 5.148393 8.018129 0.570327 33 1 0 4.629591 5.094337 3.493670 34 1 0 1.216601 6.307523 3.110501 35 1 0 0.149655 9.957333 1.147483 36 1 0 2.302556 8.934714 6.599030 37 1 0 1.766897 4.631789 10.048212 38 1 0 1.342954 5.351402 12.060671 39 1 0 0.779363 6.169711 14.304715 40 1 0 0.607082 10.201462 12.801330 41 1 0 1.174167 9.368614 10.534778 42 1 0 4.570531 8.574824 5.109427 43 1 0 4.821759 6.882066 5.602661 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.296616 0.000000 3 F 5.723514 5.452979 0.000000 4 O 2.813063 4.921560 4.255009 0.000000 5 H 2.804824 4.560913 4.603559 0.967374 0.000000 6 N 6.758584 5.130340 5.471947 4.144854 4.768932 7 N 6.434483 5.119562 3.468032 3.993121 4.686508 8 N 5.225219 5.268171 3.639144 2.857487 3.677849 9 N 2.620000 7.883050 4.834051 4.222249 4.221936 10 N 9.349538 15.059573 11.702432 11.738538 11.617622 11 C 7.183062 5.012325 4.683844 4.553834 5.182535 12 C 5.489678 5.259969 4.890484 3.006168 3.757186 13 C 4.160692 5.742775 2.981761 2.342884 3.202038 14 C 3.334942 4.909157 2.859939 1.420650 1.955377 15 C 4.638683 3.624081 2.371484 2.463860 2.582333 16 C 5.193124 2.351744 3.637213 2.770930 2.583398 17 C 6.530177 1.347268 4.106672 4.156926 3.924485 18 C 7.291031 2.375335 3.642066 5.057526 4.930534 19 C 6.884832 3.606175 2.375586 4.859206 4.896249 20 C 5.666531 4.093057 1.364940 3.765982 3.935988 21 C 2.821349 5.896343 2.930695 2.403874 2.645498 22 C 1.790171 6.847698 4.250406 2.883967 2.953325 23 C 1.694097 8.707798 6.673929 4.456066 4.376740 24 C 2.567779 8.842051 6.153579 4.915358 4.854292 25 C 3.991741 10.107379 7.164141 6.369420 6.283918 26 C 4.672518 11.200351 8.512958 7.311485 7.198407 27 C 6.050436 12.406152 9.536615 8.652106 8.530385 28 C 6.766286 12.633033 9.408315 9.153276 9.044007 29 C 6.322008 11.680213 8.209988 8.426253 8.341032 30 C 5.018130 10.395224 7.003872 7.044780 6.974712 31 C 8.184176 13.958818 10.652270 10.572874 10.456445 32 H 8.228196 5.233043 5.229917 5.565459 6.132783 33 H 4.930853 5.687656 5.518120 2.708941 3.446485 34 H 4.858642 2.569840 4.528483 2.397952 2.063269 35 H 8.322733 2.605742 4.546412 6.104131 5.925009 36 H 3.769256 6.160133 2.289579 3.382834 3.596080 37 H 2.424946 9.509324 7.738415 5.231138 5.119687 38 H 4.371056 11.211770 8.880548 7.144142 7.022647 39 H 6.732414 13.268245 10.558157 9.431856 9.297260 40 H 7.161807 12.044977 8.353146 9.063254 8.988535 41 H 4.977753 9.706627 6.072090 6.619589 6.578101 42 H 4.807434 6.202429 2.343790 3.302541 4.073160 43 H 3.734623 6.615461 3.906764 2.494084 3.428389 6 7 8 9 10 6 N 0.000000 7 N 2.272099 0.000000 8 N 2.196850 1.363469 0.000000 9 N 7.962053 6.876221 5.990967 0.000000 10 N 15.499962 14.275927 13.457768 7.606783 0.000000 11 C 1.361117 1.324403 2.088404 7.948377 15.441712 12 C 1.321885 2.217557 1.350924 6.763859 14.261363 13 C 3.600300 2.437126 1.442161 4.619299 12.026939 14 C 4.291000 3.357691 2.474870 3.780893 11.378061 15 C 4.279597 3.159824 2.858853 4.756025 12.215162 16 C 4.135033 3.657767 3.422248 5.729431 13.151820 17 C 4.698385 4.178394 4.348319 6.847397 14.088809 18 C 5.367818 4.324492 4.807344 7.142346 14.157681 19 C 5.429171 3.868711 4.379769 6.384095 13.306164 20 C 4.931714 3.261173 3.443797 5.196443 12.338864 21 C 5.728361 4.568141 3.763426 2.381504 9.938562 22 C 6.691871 5.785487 4.809998 1.341385 8.902281 23 C 8.393612 7.887509 6.727708 2.313529 7.760886 24 C 8.807656 7.943278 6.931965 1.345430 6.858007 25 C 10.223524 9.241712 8.287545 2.435438 5.392514 26 C 11.209439 10.395645 9.356731 3.717385 4.833844 27 C 12.528153 11.616544 10.624325 4.858141 3.513128 28 C 12.950910 11.815918 10.945020 5.062798 2.593064 29 C 12.113925 10.819300 10.051691 4.215425 3.513102 30 C 10.747542 9.501854 8.705174 2.832091 4.833340 31 C 14.349309 13.161309 12.321421 6.455586 1.168853 32 H 2.151990 2.100667 3.130878 8.887833 16.349170 33 H 2.153954 3.243012 2.133357 6.569555 13.966847 34 H 4.007140 4.087084 3.582886 5.875565 13.308322 35 H 6.133380 5.181738 5.790226 8.116078 14.949244 36 H 6.251423 4.741643 4.204350 2.550726 9.734632 37 H 9.106534 8.777133 7.560904 3.349409 7.689723 38 H 11.042676 10.442524 9.313787 4.072935 5.635915 39 H 13.318696 12.513665 11.471191 5.821934 3.494505 40 H 12.622540 11.176885 10.518205 4.854956 3.493513 41 H 10.164469 8.770214 8.083587 2.467380 5.653292 42 H 4.225639 2.513427 2.056709 4.699162 11.863379 43 H 4.013208 3.256408 2.080245 4.493366 11.710467 11 12 13 14 15 11 C 0.000000 12 C 2.090449 0.000000 13 C 3.469865 2.524792 0.000000 14 C 4.264675 3.237419 1.549527 0.000000 15 C 3.970297 3.625693 2.531388 1.563935 0.000000 16 C 4.034356 3.727917 3.534297 2.559675 1.395154 17 C 4.377530 4.641460 4.656482 3.834603 2.402597 18 C 4.700488 5.382788 5.031285 4.369144 2.807786 19 C 4.597742 5.263683 4.350595 3.839341 2.400422 20 C 4.239696 4.469499 3.112118 2.580948 1.396066 21 C 5.620362 4.629137 2.494855 1.475337 2.480371 22 C 6.770788 5.486102 3.512701 2.568553 3.711357 23 C 8.742172 7.108486 5.516304 4.733063 5.970522 24 C 8.946753 7.550693 5.588965 4.790656 5.886242 25 C 10.301868 8.969566 6.903812 6.155289 7.165586 26 C 11.401133 9.924055 8.005611 7.286670 8.374395 27 C 12.666124 11.247170 9.244023 8.547703 9.577349 28 C 12.944649 11.705404 9.526559 8.841244 9.741148 29 C 11.993138 10.914256 8.626261 7.939785 8.728284 30 C 10.653076 9.547720 7.288067 6.567464 7.394244 31 C 14.312403 13.107689 10.894949 10.231472 11.093792 32 H 1.081558 3.134004 4.457255 5.213667 4.707986 33 H 3.151443 1.080289 2.852554 3.362650 4.054580 34 H 4.263062 3.529041 3.768240 2.770366 2.168067 35 H 5.420310 6.302096 6.094194 5.456010 3.893594 36 H 5.913979 5.261695 2.948903 2.194877 2.701553 37 H 9.563317 7.816238 6.413807 5.680048 6.938637 38 H 11.362253 9.742653 8.030119 7.323415 8.498041 39 H 13.527197 12.022841 10.114202 9.432565 10.507287 40 H 12.393823 11.467384 9.097052 8.439803 9.103822 41 H 9.959439 9.020084 6.675953 5.960823 6.656795 42 H 3.764676 3.346521 1.088686 2.183952 2.842093 43 H 4.138328 2.789288 1.092925 2.152651 3.467631 16 17 18 19 20 16 C 0.000000 17 C 1.388575 0.000000 18 C 2.434722 1.399172 0.000000 19 C 2.763933 2.370702 1.374512 0.000000 20 C 2.401276 2.745872 2.397763 1.366571 0.000000 21 C 3.602287 4.769216 5.099381 4.363572 3.067173 22 C 4.621177 5.846024 6.301272 5.654413 4.406279 23 C 6.631083 7.903794 8.539190 8.022981 6.808423 24 C 6.731394 7.907402 8.327217 7.654382 6.465513 25 C 8.049339 9.155282 9.468180 8.729761 7.594305 26 C 9.175537 10.322750 10.728892 10.050823 8.903218 27 C 10.412819 11.509758 11.834088 11.108906 10.001773 28 C 10.662479 11.665630 11.827905 11.013595 9.975473 29 C 9.715503 10.651142 10.701023 9.825578 8.830082 30 C 8.380609 9.361453 9.471709 8.619594 7.571123 31 C 12.024732 12.988959 13.096005 12.258803 11.261811 32 H 4.670105 4.715289 4.856097 4.847650 4.764799 33 H 4.093267 5.165634 6.068224 5.994418 5.100746 34 H 1.083283 2.135961 3.404358 3.845901 3.396113 35 H 3.405647 2.149694 1.088572 2.173551 3.398900 36 H 3.974981 4.926656 4.955453 4.001947 2.760168 37 H 7.504551 8.789420 9.501783 9.046071 7.840752 38 H 9.202737 10.410606 10.947526 10.355698 9.177117 39 H 11.294483 12.417611 12.801854 12.114368 10.995369 40 H 10.134703 10.977194 10.893152 9.958449 9.045292 41 H 7.706993 8.615073 8.613615 7.699551 6.692644 42 H 4.052628 4.996149 5.071612 4.141793 2.913593 43 H 4.386208 5.604800 6.080135 5.421306 4.148635 21 22 23 24 25 21 C 0.000000 22 C 1.381571 0.000000 23 C 3.798274 2.433945 0.000000 24 C 3.532126 2.225694 1.399261 0.000000 25 C 4.805766 3.600962 2.542528 1.465656 0.000000 26 C 6.023765 4.726854 3.003199 2.502603 1.402926 27 C 7.223213 5.983894 4.386717 3.771182 2.422890 28 C 7.424594 6.333886 5.207460 4.264971 2.799451 29 C 6.479790 5.549215 4.962066 3.755571 2.423137 30 C 5.114367 4.166640 3.791452 2.479800 1.403916 31 C 8.800153 7.742776 6.605753 5.689174 4.223664 32 H 6.536074 7.742774 9.778670 9.933885 11.268478 33 H 4.657213 5.264788 6.567620 7.187396 8.627015 34 H 3.887043 4.673701 6.390040 6.710187 8.087807 35 H 6.148643 7.328111 9.542073 9.300631 10.396574 36 H 1.084933 2.083328 4.462177 3.869468 4.923327 37 H 4.845236 3.497586 1.081471 2.233767 2.928009 38 H 6.199834 4.836621 2.689413 2.736688 2.165744 39 H 8.157507 6.872576 5.039309 4.647423 3.406875 40 H 6.964772 6.193633 5.910536 4.625777 3.407842 41 H 4.485577 3.778023 4.069371 2.670668 2.148795 42 H 2.692742 3.818207 5.956711 5.788348 6.974771 43 H 2.783246 3.412093 5.040086 5.261876 6.575349 26 27 28 29 30 26 C 0.000000 27 C 1.383987 0.000000 28 C 2.411950 1.403913 0.000000 29 C 2.791344 2.430380 1.404049 0.000000 30 C 2.418116 2.791327 2.411682 1.383403 0.000000 31 C 3.713011 2.449032 1.424214 2.450981 3.713842 32 H 12.401360 13.649233 13.876835 12.879565 11.553922 33 H 9.466117 10.817534 11.393062 10.713001 9.347753 34 H 9.100134 10.389366 10.776661 9.942711 8.589889 35 H 11.661775 12.732709 12.677816 11.527920 10.340439 36 H 6.252531 7.326153 7.320654 6.226454 4.926640 37 H 2.862265 4.192844 5.249842 5.292365 4.309638 38 H 1.085175 2.130139 3.389103 3.876451 3.408142 39 H 2.146881 1.084446 2.159095 3.412139 3.875753 40 H 3.876089 3.412083 2.158954 1.084769 2.147045 41 H 3.396466 3.875525 3.398899 2.146031 1.084293 42 H 8.159358 9.310952 9.444642 8.446124 7.162788 43 H 7.558443 8.814220 9.204769 8.421551 7.099739 31 32 33 34 35 31 C 0.000000 32 H 15.230335 0.000000 33 H 12.805822 4.166972 0.000000 34 H 12.164210 4.983738 3.642409 0.000000 35 H 13.912252 5.392681 7.015921 4.279360 0.000000 36 H 8.634359 6.729352 5.459565 4.500140 5.949798 37 H 6.574783 10.617539 7.167356 7.158404 10.497613 38 H 4.577131 12.394386 9.179410 9.001982 11.905303 39 H 2.671197 14.530606 11.526465 11.203598 13.706035 40 H 2.673575 13.228299 11.353231 10.461665 11.665376 41 H 4.593977 10.812427 8.932335 8.030690 9.461371 42 H 10.763686 4.609475 3.837701 4.514998 6.095283 43 H 10.576095 5.169305 2.771416 4.420195 7.150834 36 37 38 39 40 36 H 0.000000 37 H 5.540664 0.000000 38 H 6.602310 2.178890 0.000000 39 H 8.327242 4.632304 2.454180 0.000000 40 H 6.553458 6.320291 4.961166 4.306375 0.000000 41 H 4.117238 4.798498 4.300562 4.959967 2.480419 42 H 2.737179 6.913718 8.314295 10.232833 8.804559 43 H 3.398896 5.844558 7.493391 9.621547 8.977902 41 42 43 41 H 0.000000 42 H 6.449793 0.000000 43 H 6.619186 1.780962 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): 0.3428121 0.0570229 0.0543425 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 2808.8981711883 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 : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ 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-127091.chk" B after Tr= -0.052243 0.019277 -0.010937 Rot= 0.999999 -0.000278 -0.000222 0.001551 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 3.22D-15 for 374. Iteration 1 A*A^-1 deviation from orthogonality is 4.00D-15 for 2560 369. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 374. Iteration 1 A^-1*A deviation from orthogonality is 1.92D-15 for 2834 2589. Restarting incremental Fock formation. Error on total polarization charges = 0.00951 SCF Done: E(RM06L) = -1754.61626803 A.U. after 21 cycles NFock= 21 Conv=0.44D-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 0.000220736 0.001399814 0.001695209 2 9 -0.000995140 -0.000858740 -0.001093900 3 9 0.001045528 0.001301819 0.002474483 4 8 -0.000279729 0.002119867 0.000533955 5 1 0.000390645 -0.000059965 0.000161460 6 7 0.000558443 -0.001011835 -0.000973348 7 7 0.000017262 0.001349116 0.001204275 8 7 -0.000108420 0.000698770 -0.002832802 9 7 -0.000225899 -0.000437340 0.001556453 10 7 -0.000028718 -0.000092986 0.000118581 11 6 -0.000536594 -0.001374685 0.001987195 12 6 -0.000140443 0.000513938 0.000182812 13 6 0.000675805 0.000016088 0.001367159 14 6 -0.000496545 -0.002287349 -0.001519817 15 6 0.001397705 0.000582333 0.001825864 16 6 -0.000161393 -0.000381614 -0.000711751 17 6 0.001040770 0.002380797 0.000886562 18 6 -0.000673915 -0.003969143 -0.000130813 19 6 0.001164241 0.005467752 0.000585915 20 6 -0.002973867 -0.004966534 -0.002808395 21 6 0.000025309 0.000208590 0.000107334 22 6 0.000144850 -0.001332236 -0.001768449 23 6 -0.000154333 -0.001487717 -0.001976811 24 6 0.000120945 0.002363351 0.000209839 25 6 -0.000014684 0.000074738 0.000240970 26 6 0.000142420 -0.000228777 -0.000511748 27 6 -0.000149469 0.000405279 0.000549994 28 6 0.000116192 -0.000613953 -0.000290599 29 6 -0.000144804 0.000356801 0.000432973 30 6 0.000178667 -0.000675154 -0.000538121 31 6 -0.000021076 0.000346226 0.000010433 32 1 -0.000099337 -0.000059763 0.000219071 33 1 -0.000077326 -0.000000300 -0.000172672 34 1 -0.000219726 0.000167465 -0.000200700 35 1 -0.000053903 -0.000023534 -0.000169962 36 1 0.000321257 0.000520118 -0.000380536 37 1 -0.000059737 -0.000057614 0.000014152 38 1 -0.000026635 0.000065305 0.000051094 39 1 -0.000005136 0.000029582 -0.000027559 40 1 0.000002475 -0.000077234 -0.000019266 41 1 -0.000023711 0.000121647 -0.000001942 42 1 -0.000077371 -0.000447791 -0.000141595 43 1 0.000184662 -0.000045129 -0.000144997 ------------------------------------------------------------------- Cartesian Forces: Max 0.005467752 RMS 0.001176620 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003178421 RMS 0.000604161 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= -5.93D-04 DEPred=-5.98D-04 R= 9.92D-01 TightC=F SS= 1.41D+00 RLast= 1.55D-01 DXNew= 5.0454D-01 4.6414D-01 Trust test= 9.92D-01 RLast= 1.55D-01 DXMaxT set to 4.64D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00228 0.00339 0.01084 0.01162 0.01220 Eigenvalues --- 0.01372 0.01395 0.01500 0.01566 0.01693 Eigenvalues --- 0.01753 0.01759 0.01800 0.01829 0.01919 Eigenvalues --- 0.02009 0.02044 0.02050 0.02097 0.02122 Eigenvalues --- 0.02131 0.02162 0.02167 0.02172 0.02172 Eigenvalues --- 0.02184 0.02209 0.02212 0.02216 0.02252 Eigenvalues --- 0.02283 0.02303 0.02386 0.02432 0.02451 Eigenvalues --- 0.02476 0.02540 0.04409 0.05506 0.05541 Eigenvalues --- 0.06995 0.07345 0.09312 0.12721 0.13683 Eigenvalues --- 0.15977 0.15989 0.15999 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16104 Eigenvalues --- 0.16670 0.17281 0.18389 0.22001 0.22004 Eigenvalues --- 0.22089 0.22970 0.23477 0.23484 0.23648 Eigenvalues --- 0.23737 0.24073 0.24482 0.24759 0.24896 Eigenvalues --- 0.24966 0.24979 0.24984 0.24998 0.24999 Eigenvalues --- 0.25000 0.26375 0.26514 0.27739 0.27837 Eigenvalues --- 0.33867 0.34219 0.34729 0.34828 0.35029 Eigenvalues --- 0.35100 0.35136 0.35157 0.35191 0.35337 Eigenvalues --- 0.35430 0.35593 0.35609 0.35808 0.36265 Eigenvalues --- 0.39527 0.41410 0.41593 0.42051 0.42279 Eigenvalues --- 0.42677 0.43582 0.44180 0.45133 0.45189 Eigenvalues --- 0.46105 0.46523 0.46668 0.46981 0.48273 Eigenvalues --- 0.48450 0.48916 0.50522 0.51269 0.51844 Eigenvalues --- 0.53130 0.53464 0.53706 0.55113 0.56116 Eigenvalues --- 0.58516 0.62352 1.22425 RFO step: Lambda=-1.41526242D-03 EMin= 2.28280603D-03 Quartic linear search produced a step of 0.01854. Iteration 1 RMS(Cart)= 0.10264286 RMS(Int)= 0.00553173 Iteration 2 RMS(Cart)= 0.00968060 RMS(Int)= 0.00005601 Iteration 3 RMS(Cart)= 0.00007840 RMS(Int)= 0.00004287 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00004287 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.38293 -0.00105 -0.00012 -0.01241 -0.01253 3.37040 R2 3.20138 -0.00143 -0.00023 -0.02023 -0.02047 3.18091 R3 2.54597 0.00170 0.00013 0.01221 0.01234 2.55831 R4 2.57936 0.00283 0.00014 0.01543 0.01558 2.59494 R5 1.82807 -0.00037 -0.00013 -0.00963 -0.00976 1.81831 R6 2.68464 -0.00211 -0.00006 -0.00954 -0.00961 2.67503 R7 2.57214 -0.00000 0.00002 0.00120 0.00121 2.57334 R8 2.49800 -0.00059 0.00013 0.00793 0.00806 2.50606 R9 2.57658 -0.00148 0.00003 -0.00095 -0.00091 2.57567 R10 2.50276 0.00021 0.00001 0.00129 0.00130 2.50406 R11 2.55288 0.00005 -0.00010 -0.00667 -0.00676 2.54611 R12 2.72529 0.00024 0.00008 0.00627 0.00635 2.73164 R13 2.53485 0.00130 0.00003 0.00448 0.00451 2.53936 R14 2.54249 -0.00073 -0.00005 -0.00459 -0.00463 2.53786 R15 2.20881 0.00008 0.00001 0.00108 0.00110 2.20991 R16 2.04385 -0.00023 -0.00006 -0.00461 -0.00467 2.03918 R17 2.04145 -0.00008 -0.00009 -0.00646 -0.00655 2.03490 R18 2.92818 0.00022 0.00002 0.00248 0.00250 2.93069 R19 2.05732 -0.00047 -0.00008 -0.00671 -0.00679 2.05053 R20 2.06533 0.00002 -0.00012 -0.00784 -0.00795 2.05738 R21 2.95541 -0.00038 0.00004 0.00131 0.00135 2.95676 R22 2.78798 -0.00030 -0.00000 -0.00107 -0.00107 2.78691 R23 2.63646 0.00055 -0.00003 -0.00123 -0.00129 2.63517 R24 2.63818 -0.00102 0.00003 -0.00053 -0.00045 2.63773 R25 2.62403 -0.00009 -0.00001 -0.00131 -0.00141 2.62262 R26 2.04711 -0.00016 -0.00007 -0.00536 -0.00543 2.04168 R27 2.64405 -0.00126 0.00002 -0.00160 -0.00163 2.64243 R28 2.59745 0.00231 0.00017 0.01614 0.01634 2.61379 R29 2.05710 0.00014 -0.00005 -0.00301 -0.00306 2.05404 R30 2.58245 0.00124 0.00007 0.00706 0.00721 2.58965 R31 2.61079 -0.00028 -0.00005 -0.00426 -0.00432 2.60647 R32 2.05023 0.00046 -0.00006 -0.00249 -0.00255 2.04768 R33 2.64422 0.00130 0.00011 0.01032 0.01043 2.65465 R34 2.04368 0.00006 -0.00008 -0.00533 -0.00541 2.03828 R35 2.76969 -0.00010 -0.00000 -0.00036 -0.00036 2.76933 R36 2.65115 0.00000 0.00002 0.00134 0.00135 2.65250 R37 2.65302 -0.00040 0.00003 0.00139 0.00142 2.65444 R38 2.61536 0.00046 -0.00002 -0.00032 -0.00034 2.61501 R39 2.05068 -0.00007 -0.00011 -0.00764 -0.00775 2.04293 R40 2.65301 -0.00031 0.00002 0.00082 0.00084 2.65385 R41 2.04931 -0.00004 -0.00009 -0.00643 -0.00652 2.04278 R42 2.65327 -0.00000 0.00002 0.00137 0.00139 2.65466 R43 2.69137 0.00021 -0.00004 -0.00230 -0.00234 2.68904 R44 2.61425 0.00041 -0.00003 -0.00141 -0.00144 2.61281 R45 2.04992 -0.00008 -0.00009 -0.00615 -0.00623 2.04368 R46 2.04902 0.00007 -0.00009 -0.00570 -0.00579 2.04323 A1 1.54597 0.00056 -0.00000 0.00209 0.00207 1.54803 A2 1.89264 0.00022 0.00026 0.01917 0.01943 1.91208 A3 1.78643 -0.00145 0.00011 0.00142 0.00153 1.78796 A4 1.77952 -0.00164 0.00015 0.00259 0.00275 1.78227 A5 1.91223 0.00110 -0.00003 0.00244 0.00239 1.91462 A6 2.10451 -0.00039 0.00015 0.00900 0.00911 2.11362 A7 2.25730 -0.00071 -0.00010 -0.00937 -0.00953 2.24777 A8 1.95241 0.00009 -0.00010 -0.00564 -0.00574 1.94667 A9 2.01697 0.00175 -0.00019 -0.00425 -0.00444 2.01253 A10 2.14882 -0.00082 0.00010 0.00279 0.00289 2.15171 A11 2.11735 -0.00093 0.00009 0.00143 0.00151 2.11886 A12 1.92948 0.00024 -0.00005 -0.00216 -0.00220 1.92728 A13 2.21934 -0.00026 0.00009 0.00482 0.00490 2.22423 A14 2.13435 0.00002 -0.00005 -0.00268 -0.00274 2.13161 A15 1.94751 -0.00071 -0.00007 -0.00830 -0.00837 1.93914 A16 1.88316 0.00011 0.00010 0.00585 0.00597 1.88913 A17 1.91141 0.00012 -0.00005 -0.00300 -0.00305 1.90836 A18 1.92916 0.00022 0.00007 0.00569 0.00577 1.93493 A19 1.88239 0.00036 -0.00001 0.00241 0.00237 1.88476 A20 1.91013 -0.00010 -0.00005 -0.00277 -0.00283 1.90730 A21 1.81625 -0.00032 -0.00002 -0.00097 -0.00097 1.81528 A22 1.94070 0.00030 0.00010 0.01124 0.01133 1.95203 A23 1.95823 0.00044 0.00014 0.01183 0.01197 1.97020 A24 1.89871 0.00070 0.00001 0.00492 0.00479 1.90351 A25 1.93922 -0.00028 -0.00020 -0.01732 -0.01753 1.92169 A26 1.90868 -0.00079 -0.00004 -0.00944 -0.00955 1.89913 A27 2.08849 0.00121 -0.00004 0.00294 0.00281 2.09131 A28 2.11650 -0.00064 0.00012 0.00618 0.00621 2.12271 A29 2.07170 -0.00054 -0.00007 -0.00683 -0.00693 2.06477 A30 2.08269 -0.00034 -0.00008 -0.00778 -0.00802 2.07468 A31 2.12104 0.00047 -0.00001 0.00209 0.00205 2.12309 A32 2.07777 -0.00013 0.00011 0.00684 0.00694 2.08470 A33 2.06886 -0.00024 -0.00008 -0.00624 -0.00630 2.06256 A34 2.08961 -0.00033 0.00002 0.00032 0.00037 2.08998 A35 2.12413 0.00057 0.00006 0.00631 0.00626 2.13039 A36 2.04994 0.00119 0.00020 0.01918 0.01939 2.06933 A37 2.07757 -0.00069 -0.00011 -0.01090 -0.01103 2.06654 A38 2.15483 -0.00050 -0.00008 -0.00794 -0.00805 2.14678 A39 2.12983 -0.00318 -0.00046 -0.04438 -0.04463 2.08520 A40 2.06624 -0.00149 -0.00013 -0.01443 -0.01478 2.05146 A41 2.10917 -0.00077 -0.00023 -0.01799 -0.01844 2.09073 A42 2.10584 0.00230 0.00035 0.03422 0.03459 2.14043 A43 2.23474 0.00008 0.00001 0.00088 0.00087 2.23561 A44 2.04570 -0.00056 -0.00002 -0.00489 -0.00492 2.04077 A45 2.00253 0.00048 0.00001 0.00382 0.00381 2.00634 A46 1.96857 -0.00032 0.00008 0.00405 0.00410 1.97267 A47 2.18398 0.00003 0.00001 0.00057 0.00056 2.18454 A48 2.12911 0.00029 -0.00009 -0.00518 -0.00529 2.12382 A49 1.95240 0.00005 0.00003 0.00222 0.00221 1.95462 A50 2.09714 -0.00004 -0.00006 -0.00413 -0.00420 2.09294 A51 2.23356 -0.00001 0.00003 0.00205 0.00207 2.23562 A52 2.00509 -0.00038 -0.00001 -0.00248 -0.00250 2.00260 A53 2.09471 0.00055 0.00007 0.00718 0.00726 2.10197 A54 2.18337 -0.00017 -0.00006 -0.00470 -0.00476 2.17862 A55 2.11999 0.00005 -0.00009 -0.00618 -0.00627 2.11372 A56 2.08673 -0.00013 0.00003 0.00162 0.00165 2.08838 A57 2.07646 0.00008 0.00006 0.00456 0.00462 2.08108 A58 2.10787 -0.00005 -0.00004 -0.00294 -0.00298 2.10489 A59 2.10284 0.00007 0.00006 0.00453 0.00459 2.10744 A60 2.07247 -0.00002 -0.00002 -0.00159 -0.00161 2.07085 A61 2.09087 -0.00006 -0.00005 -0.00340 -0.00344 2.08742 A62 2.10087 0.00003 -0.00004 -0.00273 -0.00277 2.09809 A63 2.09145 0.00003 0.00009 0.00613 0.00621 2.09766 A64 2.09242 0.00008 0.00011 0.00776 0.00787 2.10030 A65 2.09409 0.00006 -0.00004 -0.00255 -0.00259 2.09149 A66 2.09668 -0.00014 -0.00007 -0.00521 -0.00528 2.09140 A67 2.09103 -0.00005 -0.00008 -0.00580 -0.00588 2.08516 A68 2.09058 0.00003 0.00009 0.00644 0.00653 2.09711 A69 2.10157 0.00002 -0.00001 -0.00064 -0.00065 2.10092 A70 2.10771 -0.00001 -0.00000 -0.00018 -0.00019 2.10753 A71 2.07493 0.00010 0.00009 0.00665 0.00674 2.08167 A72 2.10054 -0.00009 -0.00009 -0.00647 -0.00655 2.09399 A73 3.14463 -0.00030 0.00009 -0.01110 -0.01101 3.13362 A74 3.14208 -0.00002 0.00001 -0.00043 -0.00042 3.14166 D1 -0.02283 0.00033 -0.00019 0.00945 0.00928 -0.01355 D2 3.06013 0.00024 -0.00030 -0.00157 -0.00188 3.05824 D3 0.01412 -0.00035 0.00019 -0.01073 -0.01054 0.00358 D4 -3.14066 -0.00009 0.00010 -0.00022 -0.00015 -3.14081 D5 -2.99272 -0.00046 -0.00010 -0.01696 -0.01705 -3.00977 D6 -0.95153 0.00033 -0.00005 -0.00635 -0.00647 -0.95800 D7 1.19235 -0.00016 0.00008 -0.00178 -0.00164 1.19071 D8 0.00118 0.00016 -0.00007 0.00260 0.00255 0.00373 D9 3.13259 0.00009 -0.00007 -0.00091 -0.00098 3.13160 D10 -0.01080 -0.00015 0.00008 -0.00049 -0.00042 -0.01123 D11 3.13646 -0.00007 0.00013 0.00558 0.00570 -3.14103 D12 -0.01474 0.00000 0.00003 0.00289 0.00294 -0.01180 D13 -3.02450 0.00002 -0.00014 -0.01101 -0.01127 -3.03577 D14 0.00845 -0.00010 0.00002 -0.00349 -0.00349 0.00496 D15 -3.12315 -0.00003 0.00002 -0.00006 -0.00004 -3.12319 D16 0.01693 0.00012 -0.00008 -0.00160 -0.00168 0.01525 D17 -3.13001 0.00004 -0.00012 -0.00730 -0.00739 -3.13740 D18 3.01167 0.00015 0.00014 0.01583 0.01590 3.02757 D19 -0.13527 0.00007 0.00009 0.01013 0.01019 -0.12508 D20 1.71872 0.00003 0.00034 0.02428 0.02462 1.74334 D21 -0.40377 0.00012 0.00023 0.01850 0.01873 -0.38504 D22 -2.48157 0.00011 0.00026 0.02011 0.02038 -2.46119 D23 -1.26203 -0.00010 0.00013 0.00589 0.00600 -1.25603 D24 2.89866 -0.00001 0.00001 0.00011 0.00011 2.89878 D25 0.82086 -0.00003 0.00004 0.00171 0.00176 0.82262 D26 0.02522 -0.00021 0.00013 -0.00547 -0.00531 0.01991 D27 -3.05983 -0.00011 0.00024 0.00495 0.00520 -3.05463 D28 -0.01460 -0.00007 0.00001 -0.00289 -0.00286 -0.01746 D29 3.12942 0.00002 -0.00008 -0.00269 -0.00276 3.12666 D30 1.17819 0.00022 -0.00034 0.00636 0.00600 1.18420 D31 -0.89199 -0.00029 -0.00045 -0.00845 -0.00890 -0.90090 D32 -2.99411 0.00040 -0.00029 0.01082 0.01056 -2.98355 D33 -3.00936 0.00004 -0.00020 0.01209 0.01186 -2.99750 D34 1.20364 -0.00047 -0.00031 -0.00272 -0.00304 1.20060 D35 -0.89848 0.00022 -0.00015 0.01655 0.01642 -0.88206 D36 -0.92182 0.00027 -0.00023 0.01352 0.01327 -0.90855 D37 -2.99201 -0.00024 -0.00034 -0.00129 -0.00163 -2.99364 D38 1.18906 0.00045 -0.00018 0.01798 0.01783 1.20689 D39 -0.04881 -0.00061 0.00097 -0.15516 -0.15419 -0.20300 D40 -3.06658 -0.00080 0.00086 -0.17641 -0.17562 3.04098 D41 1.94138 -0.00043 0.00101 -0.14736 -0.14628 1.79510 D42 -1.07640 -0.00062 0.00090 -0.16860 -0.16771 -1.24411 D43 -2.22094 -0.00082 0.00076 -0.17133 -0.17053 -2.39147 D44 1.04447 -0.00100 0.00064 -0.19257 -0.19196 0.85251 D45 0.21565 -0.00017 -0.00019 -0.01594 -0.01616 0.19949 D46 -2.94938 -0.00021 -0.00032 -0.02675 -0.02708 -2.97646 D47 -1.80947 0.00013 -0.00013 -0.01104 -0.01108 -1.82055 D48 1.30869 0.00010 -0.00026 -0.02185 -0.02200 1.28669 D49 2.37750 -0.00005 0.00000 -0.00011 -0.00019 2.37731 D50 -0.78753 -0.00009 -0.00013 -0.01092 -0.01111 -0.79864 D51 -3.03995 0.00002 -0.00016 -0.01376 -0.01395 -3.05389 D52 0.03869 -0.00001 0.00019 0.00798 0.00815 0.04684 D53 -0.01900 0.00018 -0.00004 0.00784 0.00769 -0.01131 D54 3.05964 0.00016 0.00032 0.02958 0.02978 3.08942 D55 -0.00509 -0.00055 0.00007 -0.01898 -0.01898 -0.02408 D56 3.07027 0.00018 0.00007 0.01097 0.01096 3.08123 D57 -3.02403 -0.00085 -0.00004 -0.04069 -0.04076 -3.06479 D58 0.05133 -0.00013 -0.00004 -0.01074 -0.01081 0.04052 D59 3.13942 0.00005 -0.00017 -0.00986 -0.01003 3.12939 D60 -0.03929 -0.00004 0.00010 0.00250 0.00254 -0.03675 D61 0.05921 0.00005 -0.00051 -0.03091 -0.03146 0.02774 D62 -3.11950 -0.00003 -0.00024 -0.01854 -0.01889 -3.13840 D63 -3.11483 -0.00016 0.00022 0.00458 0.00476 -3.11007 D64 0.06916 -0.00008 0.00001 -0.00385 -0.00386 0.06530 D65 0.06432 -0.00007 -0.00005 -0.00779 -0.00787 0.05645 D66 -3.03488 -0.00000 -0.00026 -0.01622 -0.01649 -3.05137 D67 -0.03158 0.00012 -0.00004 0.00452 0.00449 -0.02709 D68 3.06558 0.00004 0.00018 0.01333 0.01350 3.07907 D69 3.04796 0.00069 0.00009 0.03565 0.03565 3.08361 D70 -0.02577 -0.00002 0.00008 0.00476 0.00486 -0.02091 D71 0.03534 0.00011 -0.00011 -0.00303 -0.00316 0.03218 D72 3.11320 -0.00001 -0.00023 -0.01469 -0.01492 3.09827 D73 -3.08330 0.00016 0.00002 0.00765 0.00767 -3.07563 D74 -0.00545 0.00004 -0.00010 -0.00401 -0.00409 -0.00954 D75 -0.00323 0.00033 -0.00016 0.01044 0.01028 0.00705 D76 3.13579 0.00024 -0.00006 0.01025 0.01019 -3.13720 D77 -3.13035 0.00005 -0.00006 -0.00103 -0.00111 -3.13146 D78 0.00867 -0.00004 0.00004 -0.00122 -0.00120 0.00747 D79 -3.11285 -0.00001 0.00008 0.00449 0.00458 -3.10827 D80 0.02613 -0.00001 0.00005 0.00265 0.00270 0.02883 D81 0.03144 0.00008 -0.00002 0.00471 0.00468 0.03612 D82 -3.11277 0.00009 -0.00006 0.00287 0.00281 -3.10996 D83 3.14024 -0.00000 -0.00004 -0.00246 -0.00250 3.13774 D84 0.00215 0.00000 -0.00003 -0.00174 -0.00177 0.00038 D85 0.00125 -0.00001 -0.00000 -0.00063 -0.00063 0.00062 D86 -3.13684 -0.00000 0.00001 0.00009 0.00010 -3.13674 D87 -3.14002 -0.00001 0.00004 0.00221 0.00226 -3.13776 D88 0.00109 0.00000 0.00003 0.00209 0.00213 0.00322 D89 -0.00098 -0.00000 0.00001 0.00040 0.00041 -0.00057 D90 3.14013 0.00001 -0.00000 0.00028 0.00028 3.14041 D91 -0.00075 0.00001 -0.00000 0.00021 0.00020 -0.00055 D92 -3.14073 0.00000 0.00001 0.00049 0.00050 -3.14023 D93 3.13739 0.00001 -0.00001 -0.00049 -0.00050 3.13689 D94 -0.00258 -0.00000 -0.00000 -0.00020 -0.00021 -0.00278 D95 -0.00002 -0.00000 0.00001 0.00045 0.00046 0.00044 D96 -3.14049 -0.00000 0.00001 0.00082 0.00084 -3.13965 D97 3.13996 0.00000 -0.00000 0.00016 0.00016 3.14012 D98 -0.00051 0.00000 0.00001 0.00053 0.00053 0.00003 D99 0.00029 -0.00001 -0.00001 -0.00068 -0.00068 -0.00040 D100 -3.14085 -0.00001 0.00000 -0.00010 -0.00010 -3.14095 D101 3.14075 -0.00001 -0.00001 -0.00104 -0.00106 3.13970 D102 -0.00039 -0.00001 -0.00000 -0.00047 -0.00047 -0.00086 D103 0.00022 0.00001 -0.00000 0.00025 0.00025 0.00047 D104 -3.14088 -0.00000 0.00001 0.00036 0.00037 -3.14051 D105 3.14136 0.00001 -0.00001 -0.00033 -0.00034 3.14102 D106 0.00026 -0.00000 -0.00000 -0.00021 -0.00021 0.00004 Item Value Threshold Converged? Maximum Force 0.003178 0.000002 NO RMS Force 0.000604 0.000001 NO Maximum Displacement 0.723118 0.000006 NO RMS Displacement 0.106571 0.000004 NO Predicted change in Energy=-8.449395D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.136939 5.352587 7.774667 2 9 0 0.277067 7.406778 0.899803 3 9 0 2.509687 10.152999 5.045109 4 8 0 2.565104 5.909923 5.040265 5 1 0 1.626040 5.700302 5.048155 6 7 0 4.957207 6.145311 1.671889 7 7 0 4.813834 8.192421 2.642385 8 7 0 4.634398 7.206865 3.566624 9 7 0 1.749133 7.744368 8.769964 10 7 0 0.164844 9.106163 16.086640 11 6 0 5.006133 7.498755 1.529858 12 6 0 4.712296 6.002625 2.967395 13 6 0 4.259551 7.518612 4.927447 14 6 0 2.738830 7.310545 5.149392 15 6 0 1.950164 8.083110 4.040665 16 6 0 1.398756 7.384295 2.967281 17 6 0 0.795022 8.098548 1.941893 18 6 0 0.684707 9.492156 1.972934 19 6 0 1.255656 10.177381 3.030106 20 6 0 1.881484 9.477189 4.028118 21 6 0 2.342474 7.836507 6.468943 22 6 0 2.051644 7.126951 7.615406 23 6 0 1.779908 5.520809 9.411011 24 6 0 1.607761 6.866309 9.776254 25 6 0 1.294717 7.332589 11.129833 26 6 0 1.183015 6.430898 12.199733 27 6 0 0.891469 6.883164 13.474635 28 6 0 0.706724 8.257305 13.697857 29 6 0 0.816031 9.169760 12.635359 30 6 0 1.107719 8.704500 11.366443 31 6 0 0.409086 8.728049 15.007313 32 1 0 5.199710 7.988756 0.588126 33 1 0 4.595255 5.082266 3.514008 34 1 0 1.463665 6.308051 2.898225 35 1 0 0.126171 9.984382 1.180963 36 1 0 2.297769 8.914013 6.574469 37 1 0 1.706726 4.646426 10.038305 38 1 0 1.326565 5.370466 12.046117 39 1 0 0.808141 6.183308 14.294273 40 1 0 0.673771 10.227397 12.810707 41 1 0 1.194729 9.399672 10.542899 42 1 0 4.542747 8.546166 5.130814 43 1 0 4.792352 6.857325 5.608716 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.412327 0.000000 3 F 5.534744 5.450678 0.000000 4 O 2.823279 4.961766 4.243441 0.000000 5 H 2.795674 4.684081 4.539533 0.962209 0.000000 6 N 6.769507 4.908271 5.781914 4.138058 4.763810 7 N 6.447538 4.923016 3.863424 4.002052 4.707486 8 N 5.232903 5.112557 3.921737 2.852307 3.676260 9 N 2.619471 8.013762 4.500498 4.235758 4.247966 10 N 9.330991 15.282033 11.336206 11.747323 11.644017 11 C 7.199719 4.771740 5.063027 4.561356 5.199796 12 C 5.492256 5.090956 5.137508 2.985936 3.734426 13 C 4.159785 5.665210 3.164785 2.339179 3.202531 14 C 3.329857 4.912082 2.853581 1.415568 1.959958 15 C 4.629624 3.622388 2.367787 2.469837 2.607272 16 C 5.271026 2.352266 3.635555 2.798465 2.686546 17 C 6.585006 1.353800 4.097658 4.186070 4.011364 18 C 7.273591 2.380459 3.633941 5.077087 4.972047 19 C 6.823940 3.629335 2.373483 4.895568 4.924829 20 C 5.578013 4.080087 1.373182 3.770566 3.920536 21 C 2.813720 5.955325 2.724224 2.408820 2.663699 22 C 1.783538 6.951744 3.996648 2.894157 2.967700 23 C 1.683268 8.846246 6.407094 4.457730 4.369256 24 C 2.564709 8.991899 5.830912 4.925522 4.869787 25 C 3.985836 10.280790 6.815770 6.381277 6.305628 26 C 4.653379 11.378116 8.173294 7.310237 7.202438 27 C 6.031873 12.600717 9.185170 8.653719 8.540745 28 C 6.750339 12.833480 9.039600 9.160659 9.066463 29 C 6.319963 11.879473 7.838821 8.448150 8.382059 30 C 5.019509 10.579443 6.634977 7.067825 7.015313 31 C 8.166418 14.169863 10.280492 10.579805 10.480126 32 H 8.244776 4.966715 5.637807 5.575324 6.156298 33 H 4.926420 5.557353 5.692645 2.671327 3.398796 34 H 5.014568 2.570780 4.526246 2.441313 2.240072 35 H 8.305037 2.597280 4.543259 6.119136 5.963063 36 H 3.761662 6.209415 1.979631 3.383757 3.620608 37 H 2.409938 9.652756 7.476570 5.226245 5.100859 38 H 4.347679 11.379294 8.560754 7.134911 7.012129 39 H 6.705301 13.460711 10.207876 9.423286 9.294781 40 H 7.160051 12.246751 7.980015 9.088316 9.036516 41 H 4.992972 9.889542 5.702834 6.658473 6.638041 42 H 4.793414 6.115202 2.592796 3.296824 4.075900 43 H 3.742566 6.547027 4.048417 2.486230 3.417377 6 7 8 9 10 6 N 0.000000 7 N 2.270040 0.000000 8 N 2.195706 1.362988 0.000000 9 N 7.951816 6.865884 5.973978 0.000000 10 N 15.476384 14.254685 13.428889 7.609088 0.000000 11 C 1.361755 1.325092 2.090885 7.942764 15.424712 12 C 1.326151 2.216111 1.347344 6.744168 14.227645 13 C 3.601574 2.445968 1.445523 4.595443 11.992270 14 C 4.286256 3.371710 2.471656 3.778392 11.378623 15 C 4.290509 3.188690 2.863151 4.745674 12.220456 16 C 3.984431 3.524398 3.295463 5.824392 13.289280 17 C 4.605630 4.080485 4.263292 6.903501 14.194587 18 C 5.435647 4.380316 4.833474 7.098407 14.128551 19 C 5.639488 4.092801 4.530752 6.253721 13.145739 20 C 5.110117 3.488490 3.598039 5.050276 12.185749 21 C 5.719152 4.569119 3.751376 2.378074 9.942545 22 C 6.688146 5.787561 4.803086 1.343771 8.901636 23 C 8.389233 7.883940 6.719208 2.314326 7.747724 24 C 8.798827 7.932816 6.916358 1.342979 6.849813 25 C 10.211570 9.228232 8.268700 2.438245 5.384433 26 C 11.187564 10.374426 9.329777 3.716048 4.827190 27 C 12.505178 11.594686 10.596366 4.859135 3.506035 28 C 12.928690 11.793898 10.916590 5.062989 2.592389 29 C 12.103483 10.807273 10.033685 4.224181 3.512753 30 C 10.740222 9.492455 8.690083 2.841649 4.830177 31 C 14.324436 13.136976 12.290509 6.455066 1.169433 32 H 2.152124 2.100085 3.130875 8.883055 16.334088 33 H 2.157423 3.237371 2.125611 6.543109 13.924489 34 H 3.706106 3.852264 3.362762 6.051595 13.544396 35 H 6.190184 5.226955 5.807761 8.077412 14.931576 36 H 6.226847 4.723618 4.173886 2.547404 9.750266 37 H 9.099956 8.770852 7.550481 3.347796 7.671312 38 H 11.018464 10.418957 9.285253 4.067820 5.624132 39 H 13.286864 12.483934 11.435487 5.817248 3.488480 40 H 12.612871 11.165842 10.500631 4.863070 3.499701 41 H 10.170640 8.773454 8.081345 2.488111 5.646227 42 H 4.230845 2.528024 2.061267 4.657313 11.811425 43 H 4.004091 3.253009 2.077803 4.476775 11.672961 11 12 13 14 15 11 C 0.000000 12 C 2.095532 0.000000 13 C 3.478705 2.518928 0.000000 14 C 4.275174 3.219679 1.550853 0.000000 15 C 3.998070 3.620731 2.537382 1.564649 0.000000 16 C 3.884901 3.590064 3.470510 2.561805 1.394470 17 C 4.273522 4.559559 4.610079 3.832413 2.395712 18 C 4.779612 5.421001 5.040192 4.366776 2.803980 19 C 4.846840 5.420413 4.437605 3.861337 2.426838 20 C 4.463064 4.605564 3.209364 2.585854 1.395826 21 C 5.621718 4.608690 2.480414 1.474772 2.472095 22 C 6.775037 5.472402 3.500482 2.566545 3.701798 23 C 8.742617 7.095860 5.499290 4.720602 5.952729 24 C 8.941586 7.532904 5.564927 4.783776 5.873230 25 C 10.293772 8.948410 6.877095 6.152368 7.158855 26 C 11.384322 9.893195 7.970844 7.273353 8.359947 27 C 12.648601 11.214997 9.208811 8.538447 9.568725 28 C 12.927510 11.673517 9.491488 8.837537 9.738473 29 C 11.986716 10.894088 8.602094 7.949437 8.737038 30 C 10.649406 9.530850 7.266432 6.576880 7.400193 31 C 14.292858 13.073070 10.857832 10.228178 11.093162 32 H 1.079089 3.137388 4.464822 5.226953 4.742201 33 H 3.153584 1.076822 2.836599 3.329568 4.034717 34 H 3.979860 3.263689 3.660625 2.774669 2.166260 35 H 5.487631 6.330739 6.099261 5.451955 3.888403 36 H 5.897991 5.226577 2.916919 2.190090 2.689126 37 H 9.561147 7.801954 6.394313 5.662530 6.916773 38 H 11.342863 9.710097 7.993272 7.302275 8.475528 39 H 13.501253 11.982205 10.071380 9.414196 10.490469 40 H 12.388398 11.447671 9.074201 8.453890 9.118157 41 H 9.968711 9.016733 6.668195 5.986537 6.677056 42 H 3.778715 3.343461 1.085092 2.186600 2.850321 43 H 4.134515 2.777318 1.088717 2.152519 3.469779 16 17 18 19 20 16 C 0.000000 17 C 1.387830 0.000000 18 C 2.437554 1.398312 0.000000 19 C 2.797455 2.391221 1.383159 0.000000 20 C 2.395539 2.726424 2.378294 1.370385 0.000000 21 C 3.654687 4.791394 5.069858 4.299588 2.976907 22 C 4.700803 5.891676 6.268987 5.564502 4.291993 23 C 6.718594 7.962566 8.502708 7.916719 6.681227 24 C 6.831845 7.972212 8.284860 7.523143 6.319231 25 C 8.163379 9.233343 9.427865 8.584867 7.441637 26 C 9.284056 10.399754 10.686769 9.905729 8.748888 27 C 10.531522 11.597008 11.795707 10.957768 9.846105 28 C 10.788249 11.757368 11.789791 10.853060 9.816926 29 C 9.848817 10.747007 10.668106 9.667960 8.678381 30 C 8.507265 9.449185 9.435960 8.466745 7.419351 31 C 12.155143 13.086268 13.059665 12.094243 11.102787 32 H 4.524710 4.609340 4.956123 5.129221 5.005956 33 H 3.976915 5.100125 6.092162 6.111242 5.190781 34 H 1.080409 2.137180 3.406093 3.877161 3.390378 35 H 3.401596 2.140735 1.086952 2.175388 3.382995 36 H 4.019959 4.938016 4.910229 3.904434 2.640902 37 H 7.588818 8.848742 9.464451 8.939227 7.712922 38 H 9.299784 10.479519 10.902721 10.217627 9.025598 39 H 11.405786 12.499984 12.758492 11.959696 10.834928 40 H 10.271411 11.076002 10.862690 9.798023 8.896924 41 H 7.841771 8.708042 8.585626 7.553185 6.551337 42 H 3.989423 4.941156 5.074601 4.228333 3.027385 43 H 4.332594 5.564609 6.085556 5.493652 4.223166 21 22 23 24 25 21 C 0.000000 22 C 1.379285 0.000000 23 C 3.786119 2.424403 0.000000 24 C 3.524116 2.221313 1.404780 0.000000 25 C 4.803709 3.600892 2.544073 1.465466 0.000000 26 C 6.013488 4.717528 2.993579 2.498649 1.403642 27 C 7.217617 5.977960 4.377029 3.767145 2.421299 28 C 7.423607 6.331092 5.197806 4.257430 2.792057 29 C 6.490938 5.558754 4.963902 3.755956 2.423003 30 C 5.124796 4.177312 3.796240 2.481469 1.404667 31 C 8.799806 7.739626 6.594250 5.680394 4.215032 32 H 6.539953 7.748270 9.779013 9.928931 11.260866 33 H 4.625204 5.241389 6.549285 7.164053 8.599901 34 H 3.982275 4.823702 6.567810 6.902151 8.296842 35 H 6.122752 7.298932 9.507471 9.262640 10.362312 36 H 1.083584 2.082719 4.452862 3.862723 4.925277 37 H 4.829197 3.484597 1.078610 2.237487 2.928594 38 H 6.182095 4.821015 2.678042 2.732928 2.165761 39 H 8.143895 6.858865 5.022896 4.638791 3.401659 40 H 6.979892 6.205035 5.910452 4.623544 3.404530 41 H 4.511975 3.803917 4.082792 2.678856 2.151121 42 H 2.671218 3.793805 5.925044 5.745970 6.928975 43 H 2.775012 3.407489 5.031753 5.245004 6.553019 26 27 28 29 30 26 C 0.000000 27 C 1.383806 0.000000 28 C 2.409769 1.404358 0.000000 29 C 2.797465 2.436924 1.404786 0.000000 30 C 2.422665 2.794370 2.407545 1.382642 0.000000 31 C 3.709228 2.446506 1.422977 2.446810 3.707368 32 H 12.385079 13.632512 13.860883 12.874286 11.551138 33 H 9.428893 10.778467 11.353956 10.685934 9.324388 34 H 9.306552 10.607479 11.000209 10.169591 8.807972 35 H 11.625724 12.701874 12.648813 11.504030 10.312397 36 H 6.249171 7.329005 7.328393 6.244625 4.941976 37 H 2.851384 4.180432 5.237440 5.291369 4.311697 38 H 1.081074 2.125613 3.383236 3.878465 3.409639 39 H 2.142178 1.080994 2.160431 3.416278 3.875351 40 H 3.878920 3.416443 2.160875 1.081471 2.143228 41 H 3.399832 3.875546 3.390710 2.138845 1.081230 42 H 8.107513 9.258334 9.391098 8.402111 7.120923 43 H 7.526664 8.780105 9.169869 8.398345 7.080960 31 32 33 34 35 31 C 0.000000 32 H 15.212152 0.000000 33 H 12.763691 4.168193 0.000000 34 H 12.393487 4.703122 3.418858 0.000000 35 H 13.886193 5.484047 7.031824 4.272387 0.000000 36 H 8.643758 6.716671 5.415455 4.582744 5.911974 37 H 6.560073 10.614988 7.148427 7.334904 10.461569 38 H 4.569881 12.375065 9.141350 9.196836 11.865106 39 H 2.672710 14.505309 11.479052 11.415567 13.670118 40 H 2.672672 13.224490 11.326033 10.688429 11.645165 41 H 4.582500 10.822572 8.922381 8.250545 9.440845 42 H 10.708195 4.623670 3.823013 4.412976 6.097206 43 H 10.537848 5.162596 2.752723 4.327657 7.152393 36 37 38 39 40 36 H 0.000000 37 H 5.528091 0.000000 38 H 6.590819 2.167964 0.000000 39 H 8.322927 4.613321 2.446156 0.000000 40 H 6.576702 6.316680 4.959891 4.309719 0.000000 41 H 4.147408 4.807298 4.302505 4.956537 2.469712 42 H 2.694323 6.880004 8.261374 10.173463 8.762206 43 H 3.374254 5.833560 7.460735 9.579517 8.954818 41 42 43 41 H 0.000000 42 H 6.420931 0.000000 43 H 6.614574 1.772817 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): 0.3497371 0.0572673 0.0542279 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 2810.3707947659 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 : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.98D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-127091.chk" B after Tr= 0.034814 -0.008186 0.003842 Rot= 0.999998 -0.000174 0.000031 -0.001753 Ang= -0.20 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= 36876108. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 2133. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 3111 541. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 2133. Iteration 1 A^-1*A deviation from orthogonality is 1.79D-15 for 3276 1789. Restarting incremental Fock formation. Error on total polarization charges = 0.00948 SCF Done: E(RM06L) = -1754.61408730 A.U. after 25 cycles NFock= 25 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 0.000491220 -0.000632181 -0.002298054 2 9 -0.000251552 0.001514190 0.001584938 3 9 0.003568915 0.005162271 -0.003549995 4 8 0.004619141 0.000889176 -0.000366566 5 1 -0.005110342 0.000523482 -0.001046799 6 7 -0.000232120 -0.001769010 0.001256189 7 7 -0.000845777 0.003269932 0.001867677 8 7 0.000912470 0.002938644 -0.000828106 9 7 -0.000352392 -0.001727913 0.001724408 10 7 0.000245465 -0.000058174 -0.001220544 11 6 -0.000969992 -0.004264014 0.006419567 12 6 0.001789188 0.001785263 -0.006157538 13 6 -0.001951768 -0.000652588 -0.004610322 14 6 -0.002355925 0.002537717 0.000170198 15 6 0.000584358 0.001584104 0.001479994 16 6 -0.000558839 0.000993765 0.000309222 17 6 0.000529549 0.000743731 -0.001747862 18 6 0.001295055 -0.001788224 0.000730675 19 6 -0.001045372 -0.002906234 -0.001281562 20 6 -0.000254647 -0.001465098 -0.000212918 21 6 -0.000490066 -0.003652613 0.004374322 22 6 0.001709088 0.001062324 -0.002596882 23 6 -0.000445944 0.001908503 0.001675323 24 6 -0.000293820 0.000046427 0.000388699 25 6 0.000131217 -0.000342107 -0.000431651 26 6 -0.000348010 0.003656044 -0.000093487 27 6 0.000142250 0.002663056 -0.002144990 28 6 -0.000133112 0.000480870 0.000380988 29 6 0.000402420 -0.003935013 0.000169742 30 6 0.000111263 -0.002267314 0.000462463 31 6 -0.000587181 0.000068451 0.002815547 32 1 0.000116388 0.000623985 -0.001222635 33 1 -0.000419669 -0.002387775 0.000386879 34 1 0.000458860 -0.002394428 0.000188483 35 1 -0.000806032 0.000722374 -0.001133276 36 1 -0.000741509 -0.002280108 0.001397848 37 1 -0.000373724 -0.001400904 0.001669892 38 1 0.000414080 -0.002493316 -0.000716896 39 1 -0.000312714 -0.000925132 0.002141835 40 1 -0.000377600 0.001880991 0.000845073 41 1 0.000327997 0.000847271 -0.002197180 42 1 0.000076457 0.003059970 -0.000311670 43 1 0.001332730 -0.001620393 0.001728970 ------------------------------------------------------------------- Cartesian Forces: Max 0.006419567 RMS 0.001959345 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.014058840 RMS 0.002346512 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= 2.18D-03 DEPred=-8.45D-04 R=-2.58D+00 Trust test=-2.58D+00 RLast= 4.38D-01 DXMaxT set to 2.32D-01 ITU= -1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00231 0.00960 0.01096 0.01164 0.01219 Eigenvalues --- 0.01390 0.01438 0.01489 0.01570 0.01682 Eigenvalues --- 0.01753 0.01764 0.01801 0.01828 0.01922 Eigenvalues --- 0.02011 0.02044 0.02050 0.02121 0.02124 Eigenvalues --- 0.02130 0.02164 0.02171 0.02171 0.02180 Eigenvalues --- 0.02197 0.02208 0.02209 0.02212 0.02262 Eigenvalues --- 0.02283 0.02322 0.02420 0.02439 0.02474 Eigenvalues --- 0.02517 0.03078 0.04453 0.05505 0.06573 Eigenvalues --- 0.06970 0.07359 0.09248 0.12608 0.13049 Eigenvalues --- 0.15990 0.15994 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16007 0.16104 Eigenvalues --- 0.16473 0.17455 0.18925 0.22003 0.22036 Eigenvalues --- 0.22123 0.22972 0.23478 0.23520 0.23648 Eigenvalues --- 0.23732 0.24073 0.24652 0.24857 0.24956 Eigenvalues --- 0.24962 0.24992 0.24998 0.25000 0.25000 Eigenvalues --- 0.26375 0.26413 0.26814 0.27746 0.32745 Eigenvalues --- 0.34191 0.34345 0.34759 0.34839 0.35039 Eigenvalues --- 0.35136 0.35148 0.35170 0.35304 0.35407 Eigenvalues --- 0.35589 0.35606 0.35758 0.36263 0.37733 Eigenvalues --- 0.39532 0.41384 0.41468 0.41796 0.42312 Eigenvalues --- 0.43463 0.43948 0.44227 0.45131 0.45334 Eigenvalues --- 0.46108 0.46445 0.46666 0.46963 0.48123 Eigenvalues --- 0.48460 0.48733 0.50442 0.51238 0.51765 Eigenvalues --- 0.53136 0.53623 0.53823 0.55030 0.56187 Eigenvalues --- 0.58524 0.62388 1.22446 RFO step: Lambda=-3.84922662D-04 EMin= 2.31050172D-03 Quartic linear search produced a step of -0.78905. Iteration 1 RMS(Cart)= 0.08932091 RMS(Int)= 0.00388532 Iteration 2 RMS(Cart)= 0.00648149 RMS(Int)= 0.00002818 Iteration 3 RMS(Cart)= 0.00003132 RMS(Int)= 0.00002364 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002364 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.37040 0.00106 0.00989 -0.00579 0.00410 3.37450 R2 3.18091 0.00340 0.01615 -0.00689 0.00926 3.19017 R3 2.55831 -0.00190 -0.00974 0.00511 -0.00463 2.55368 R4 2.59494 0.00154 -0.01229 0.00930 -0.00299 2.59195 R5 1.81831 0.00486 0.00770 -0.00122 0.00648 1.82479 R6 2.67503 -0.00123 0.00758 -0.00743 0.00015 2.67519 R7 2.57334 -0.00069 -0.00095 0.00001 -0.00094 2.57241 R8 2.50606 -0.00474 -0.00636 -0.00031 -0.00667 2.49939 R9 2.57567 -0.00278 0.00072 -0.00377 -0.00305 2.57262 R10 2.50406 0.00001 -0.00103 0.00063 -0.00039 2.50367 R11 2.54611 0.00303 0.00534 -0.00049 0.00484 2.55095 R12 2.73164 -0.00158 -0.00501 0.00135 -0.00366 2.72798 R13 2.53936 0.00138 -0.00356 0.00372 0.00016 2.53952 R14 2.53786 0.00002 0.00365 -0.00231 0.00135 2.53921 R15 2.20991 -0.00120 -0.00086 0.00014 -0.00073 2.20918 R16 2.03918 0.00137 0.00368 -0.00097 0.00271 2.04189 R17 2.03490 0.00228 0.00517 -0.00057 0.00460 2.03950 R18 2.93069 0.00016 -0.00198 0.00147 -0.00051 2.93018 R19 2.05053 0.00286 0.00536 -0.00121 0.00415 2.05468 R20 2.05738 0.00272 0.00627 -0.00035 0.00593 2.06331 R21 2.95676 0.00187 -0.00106 0.00060 -0.00046 2.95629 R22 2.78691 0.00327 0.00084 0.00094 0.00178 2.78870 R23 2.63517 0.00173 0.00102 0.00145 0.00249 2.63766 R24 2.63773 0.00338 0.00036 -0.00027 0.00006 2.63779 R25 2.62262 -0.00019 0.00111 -0.00084 0.00032 2.62294 R26 2.04168 0.00240 0.00429 -0.00039 0.00389 2.04557 R27 2.64243 -0.00372 0.00128 -0.00470 -0.00339 2.63903 R28 2.61379 -0.00184 -0.01289 0.00743 -0.00549 2.60831 R29 2.05404 0.00157 0.00241 0.00050 0.00291 2.05695 R30 2.58965 0.00077 -0.00569 0.00445 -0.00128 2.58837 R31 2.60647 0.00093 0.00341 -0.00123 0.00218 2.60865 R32 2.04768 -0.00210 0.00201 -0.00081 0.00121 2.04888 R33 2.65465 -0.00082 -0.00823 0.00470 -0.00353 2.65112 R34 2.03828 0.00213 0.00427 -0.00001 0.00426 2.04253 R35 2.76933 -0.00013 0.00028 -0.00040 -0.00012 2.76921 R36 2.65250 -0.00064 -0.00107 0.00006 -0.00100 2.65150 R37 2.65444 -0.00158 -0.00112 -0.00113 -0.00225 2.65219 R38 2.61501 0.00131 0.00027 0.00131 0.00158 2.61659 R39 2.04293 0.00260 0.00611 -0.00064 0.00547 2.04841 R40 2.65385 -0.00114 -0.00066 -0.00090 -0.00156 2.65229 R41 2.04278 0.00225 0.00515 -0.00045 0.00469 2.04748 R42 2.65466 -0.00062 -0.00110 0.00007 -0.00103 2.65363 R43 2.68904 0.00154 0.00184 0.00060 0.00245 2.69148 R44 2.61281 0.00162 0.00114 0.00105 0.00219 2.61500 R45 2.04368 0.00203 0.00492 -0.00062 0.00430 2.04798 R46 2.04323 0.00224 0.00457 0.00001 0.00457 2.04780 A1 1.54803 0.00071 -0.00163 0.00297 0.00131 1.54934 A2 1.91208 -0.00277 -0.01533 0.00265 -0.01268 1.89940 A3 1.78796 -0.00222 -0.00121 -0.00691 -0.00812 1.77984 A4 1.78227 -0.00364 -0.00217 -0.00839 -0.01056 1.77170 A5 1.91462 0.00122 -0.00188 0.00542 0.00354 1.91816 A6 2.11362 -0.00257 -0.00719 -0.00089 -0.00804 2.10558 A7 2.24777 0.00135 0.00752 -0.00356 0.00400 2.25178 A8 1.94667 0.00210 0.00453 0.00093 0.00544 1.95210 A9 2.01253 0.00402 0.00350 0.00912 0.01262 2.02516 A10 2.15171 -0.00201 -0.00228 -0.00408 -0.00636 2.14535 A11 2.11886 -0.00201 -0.00119 -0.00507 -0.00626 2.11260 A12 1.92728 0.00062 0.00174 0.00073 0.00245 1.92974 A13 2.22423 -0.00118 -0.00386 -0.00126 -0.00512 2.21912 A14 2.13161 0.00056 0.00216 0.00050 0.00268 2.13428 A15 1.93914 0.00249 0.00661 -0.00300 0.00359 1.94273 A16 1.88913 -0.00115 -0.00471 -0.00196 -0.00669 1.88244 A17 1.90836 -0.00046 0.00241 0.00046 0.00286 1.91122 A18 1.93493 -0.00128 -0.00455 -0.00036 -0.00493 1.93001 A19 1.88476 -0.00026 -0.00187 0.00424 0.00237 1.88713 A20 1.90730 0.00065 0.00223 0.00070 0.00294 1.91024 A21 1.81528 0.00437 0.00076 0.00070 0.00146 1.81674 A22 1.95203 -0.00402 -0.00894 -0.00235 -0.01126 1.94077 A23 1.97020 -0.00491 -0.00945 -0.00313 -0.01253 1.95766 A24 1.90351 -0.00453 -0.00378 0.00145 -0.00234 1.90116 A25 1.92169 -0.00059 0.01383 -0.00480 0.00899 1.93068 A26 1.89913 0.00918 0.00754 0.00769 0.01524 1.91437 A27 2.09131 -0.01175 -0.00222 -0.00528 -0.00749 2.08382 A28 2.12271 0.01406 -0.00490 0.01100 0.00611 2.12882 A29 2.06477 -0.00242 0.00547 -0.00566 -0.00018 2.06460 A30 2.07468 0.00248 0.00633 -0.00163 0.00481 2.07948 A31 2.12309 -0.00169 -0.00162 0.00138 -0.00022 2.12287 A32 2.08470 -0.00077 -0.00547 0.00065 -0.00481 2.07989 A33 2.06256 0.00098 0.00497 -0.00130 0.00362 2.06618 A34 2.08998 -0.00081 -0.00029 -0.00136 -0.00170 2.08828 A35 2.13039 -0.00018 -0.00494 0.00255 -0.00234 2.12805 A36 2.06933 -0.00093 -0.01530 0.00844 -0.00686 2.06247 A37 2.06654 0.00049 0.00870 -0.00505 0.00366 2.07021 A38 2.14678 0.00045 0.00635 -0.00329 0.00307 2.14985 A39 2.08520 0.00388 0.03522 -0.01880 0.01630 2.10150 A40 2.05146 0.00774 0.01166 -0.00297 0.00875 2.06021 A41 2.09073 -0.00500 0.01455 -0.01218 0.00244 2.09317 A42 2.14043 -0.00287 -0.02729 0.01516 -0.01218 2.12824 A43 2.23561 -0.00314 -0.00069 -0.00245 -0.00313 2.23249 A44 2.04077 0.00340 0.00389 -0.00039 0.00350 2.04428 A45 2.00634 -0.00026 -0.00301 0.00272 -0.00027 2.00607 A46 1.97267 -0.00203 -0.00324 -0.00148 -0.00473 1.96794 A47 2.18454 0.00071 -0.00044 0.00070 0.00027 2.18481 A48 2.12382 0.00135 0.00417 0.00065 0.00484 2.12866 A49 1.95462 -0.00060 -0.00175 -0.00003 -0.00179 1.95283 A50 2.09294 0.00089 0.00331 -0.00009 0.00324 2.09618 A51 2.23562 -0.00029 -0.00163 0.00016 -0.00146 2.23417 A52 2.00260 -0.00018 0.00197 -0.00217 -0.00022 2.00238 A53 2.10197 -0.00062 -0.00572 0.00330 -0.00243 2.09954 A54 2.17862 0.00079 0.00375 -0.00115 0.00261 2.18122 A55 2.11372 0.00172 0.00495 0.00001 0.00495 2.11867 A56 2.08838 -0.00086 -0.00130 -0.00072 -0.00202 2.08636 A57 2.08108 -0.00086 -0.00364 0.00072 -0.00292 2.07816 A58 2.10489 0.00059 0.00235 -0.00042 0.00193 2.10682 A59 2.10744 -0.00066 -0.00362 0.00079 -0.00284 2.10460 A60 2.07085 0.00007 0.00127 -0.00036 0.00091 2.07176 A61 2.08742 0.00069 0.00272 -0.00049 0.00223 2.08965 A62 2.09809 0.00037 0.00219 0.00001 0.00219 2.10029 A63 2.09766 -0.00106 -0.00490 0.00048 -0.00442 2.09324 A64 2.10030 -0.00165 -0.00621 0.00094 -0.00528 2.09502 A65 2.09149 0.00049 0.00205 -0.00006 0.00199 2.09348 A66 2.09140 0.00116 0.00417 -0.00087 0.00329 2.09469 A67 2.08516 0.00121 0.00464 -0.00062 0.00401 2.08917 A68 2.09711 -0.00116 -0.00515 0.00055 -0.00460 2.09251 A69 2.10092 -0.00006 0.00051 0.00007 0.00059 2.10150 A70 2.10753 0.00002 0.00015 -0.00012 0.00003 2.10755 A71 2.08167 -0.00081 -0.00532 0.00129 -0.00403 2.07764 A72 2.09399 0.00079 0.00517 -0.00117 0.00400 2.09799 A73 3.13362 0.00077 0.00869 -0.00854 0.00015 3.13377 A74 3.14166 0.00001 0.00033 -0.00095 -0.00061 3.14104 D1 -0.01355 0.00001 -0.00732 0.02173 0.01438 0.00082 D2 3.05824 0.00045 0.00149 0.01950 0.02097 3.07921 D3 0.00358 0.00005 0.00832 -0.02271 -0.01442 -0.01084 D4 -3.14081 -0.00010 0.00012 -0.00695 -0.00681 3.13556 D5 -3.00977 0.00211 0.01345 -0.00107 0.01239 -2.99738 D6 -0.95800 -0.00268 0.00510 -0.00009 0.00500 -0.95300 D7 1.19071 0.00267 0.00129 0.00592 0.00722 1.19793 D8 0.00373 -0.00003 -0.00201 0.00603 0.00401 0.00774 D9 3.13160 0.00016 0.00078 0.00373 0.00451 3.13611 D10 -0.01123 -0.00002 0.00034 -0.00495 -0.00458 -0.01581 D11 -3.14103 -0.00018 -0.00449 -0.00161 -0.00608 3.13608 D12 -0.01180 -0.00008 -0.00232 0.00102 -0.00132 -0.01312 D13 -3.03577 -0.00023 0.00889 -0.00668 0.00230 -3.03347 D14 0.00496 0.00009 0.00276 -0.00447 -0.00171 0.00325 D15 -3.12319 -0.00010 0.00003 -0.00222 -0.00219 -3.12538 D16 0.01525 0.00011 0.00132 0.00274 0.00408 0.01933 D17 -3.13740 0.00025 0.00583 -0.00040 0.00543 -3.13197 D18 3.02757 -0.00007 -0.01254 0.01152 -0.00098 3.02659 D19 -0.12508 0.00007 -0.00804 0.00837 0.00037 -0.12471 D20 1.74334 -0.00068 -0.01943 0.00502 -0.01440 1.72894 D21 -0.38504 0.00009 -0.01478 0.00866 -0.00613 -0.39116 D22 -2.46119 0.00024 -0.01608 0.00870 -0.00739 -2.46858 D23 -1.25603 -0.00077 -0.00474 -0.00500 -0.00973 -1.26576 D24 2.89878 0.00001 -0.00009 -0.00137 -0.00146 2.89732 D25 0.82262 0.00016 -0.00139 -0.00133 -0.00272 0.81991 D26 0.01991 -0.00003 0.00419 -0.01420 -0.01004 0.00987 D27 -3.05463 -0.00043 -0.00410 -0.01207 -0.01620 -3.07083 D28 -0.01746 0.00005 0.00226 -0.00343 -0.00118 -0.01865 D29 3.12666 0.00012 0.00218 0.00278 0.00495 3.13161 D30 1.18420 0.00019 -0.00474 0.03042 0.02569 1.20989 D31 -0.90090 0.00470 0.00702 0.03207 0.03909 -0.86180 D32 -2.98355 -0.00339 -0.00833 0.02466 0.01633 -2.96723 D33 -2.99750 -0.00046 -0.00936 0.02569 0.01634 -2.98116 D34 1.20060 0.00405 0.00240 0.02734 0.02975 1.23034 D35 -0.88206 -0.00404 -0.01295 0.01993 0.00698 -0.87508 D36 -0.90855 -0.00057 -0.01047 0.02897 0.01850 -0.89005 D37 -2.99364 0.00394 0.00129 0.03063 0.03190 -2.96174 D38 1.20689 -0.00415 -0.01407 0.02321 0.00914 1.21602 D39 -0.20300 0.00239 0.12167 -0.00273 0.11890 -0.08410 D40 3.04098 0.00383 0.13858 -0.00305 0.13556 -3.10665 D41 1.79510 0.00273 0.11542 -0.00233 0.11304 1.90814 D42 -1.24411 0.00417 0.13233 -0.00265 0.12969 -1.11441 D43 -2.39147 0.00480 0.13456 -0.00270 0.13184 -2.25962 D44 0.85251 0.00624 0.15147 -0.00302 0.14850 1.00101 D45 0.19949 0.00153 0.01275 -0.00281 0.00997 0.20946 D46 -2.97646 0.00160 0.02137 -0.00712 0.01426 -2.96220 D47 -1.82055 -0.00054 0.00874 0.00133 0.01007 -1.81048 D48 1.28669 -0.00047 0.01736 -0.00299 0.01436 1.30105 D49 2.37731 -0.00027 0.00015 -0.00229 -0.00215 2.37516 D50 -0.79864 -0.00020 0.00877 -0.00661 0.00214 -0.79650 D51 -3.05389 -0.00051 0.01100 -0.00296 0.00799 -3.04590 D52 0.04684 0.00013 -0.00643 0.00831 0.00184 0.04868 D53 -0.01131 -0.00091 -0.00606 -0.00168 -0.00766 -0.01898 D54 3.08942 -0.00027 -0.02350 0.00959 -0.01381 3.07561 D55 -0.02408 0.00282 0.01498 0.00035 0.01536 -0.00872 D56 3.08123 -0.00128 -0.00865 0.00028 -0.00839 3.07284 D57 -3.06479 0.00479 0.03216 0.00004 0.03226 -3.03253 D58 0.04052 0.00069 0.00853 -0.00003 0.00851 0.04903 D59 3.12939 0.00094 0.00791 0.00776 0.01568 -3.13811 D60 -0.03675 0.00025 -0.00200 0.00249 0.00049 -0.03626 D61 0.02774 0.00035 0.02483 -0.00328 0.02157 0.04932 D62 -3.13840 -0.00035 0.01491 -0.00855 0.00638 -3.13201 D63 -3.11007 -0.00017 -0.00375 -0.00613 -0.00987 -3.11994 D64 0.06530 -0.00050 0.00305 -0.00910 -0.00604 0.05927 D65 0.05645 0.00050 0.00621 -0.00078 0.00544 0.06189 D66 -3.05137 0.00018 0.01301 -0.00374 0.00927 -3.04210 D67 -0.02709 -0.00068 -0.00354 -0.00109 -0.00462 -0.03171 D68 3.07907 -0.00034 -0.01065 0.00199 -0.00864 3.07043 D69 3.08361 -0.00390 -0.02813 0.00157 -0.02649 3.05712 D70 -0.02091 0.00003 -0.00383 0.00144 -0.00242 -0.02333 D71 0.03218 0.00011 0.00250 0.00279 0.00529 0.03747 D72 3.09827 0.00045 0.01177 0.00030 0.01208 3.11036 D73 -3.07563 -0.00003 -0.00605 0.00708 0.00102 -3.07461 D74 -0.00954 0.00032 0.00322 0.00459 0.00781 -0.00173 D75 0.00705 -0.00009 -0.00811 0.02045 0.01234 0.01940 D76 -3.13720 -0.00016 -0.00804 0.01393 0.00588 -3.13132 D77 -3.13146 0.00008 0.00088 0.00310 0.00399 -3.12747 D78 0.00747 0.00001 0.00094 -0.00342 -0.00248 0.00500 D79 -3.10827 0.00001 -0.00361 0.00136 -0.00225 -3.11052 D80 0.02883 0.00006 -0.00213 0.00170 -0.00044 0.02840 D81 0.03612 0.00008 -0.00369 0.00824 0.00455 0.04067 D82 -3.10996 0.00013 -0.00222 0.00858 0.00637 -3.10360 D83 3.13774 0.00006 0.00197 -0.00007 0.00190 3.13964 D84 0.00038 0.00005 0.00140 0.00011 0.00151 0.00189 D85 0.00062 0.00001 0.00050 -0.00040 0.00009 0.00071 D86 -3.13674 -0.00000 -0.00008 -0.00022 -0.00029 -3.13704 D87 -3.13776 -0.00008 -0.00178 -0.00038 -0.00216 -3.13993 D88 0.00322 -0.00004 -0.00168 0.00029 -0.00139 0.00183 D89 -0.00057 -0.00002 -0.00032 -0.00005 -0.00037 -0.00095 D90 3.14041 0.00002 -0.00022 0.00062 0.00040 3.14081 D91 -0.00055 0.00001 -0.00016 0.00049 0.00033 -0.00022 D92 -3.14023 -0.00001 -0.00039 0.00014 -0.00025 -3.14048 D93 3.13689 0.00002 0.00039 0.00031 0.00071 3.13760 D94 -0.00278 0.00000 0.00016 -0.00004 0.00012 -0.00266 D95 0.00044 -0.00002 -0.00037 -0.00013 -0.00049 -0.00005 D96 -3.13965 -0.00004 -0.00066 -0.00018 -0.00084 -3.14049 D97 3.14012 -0.00000 -0.00013 0.00022 0.00010 3.14022 D98 0.00003 -0.00001 -0.00042 0.00017 -0.00025 -0.00022 D99 -0.00040 0.00002 0.00054 -0.00032 0.00022 -0.00018 D100 -3.14095 -0.00001 0.00008 -0.00039 -0.00031 -3.14127 D101 3.13970 0.00003 0.00083 -0.00027 0.00056 3.14026 D102 -0.00086 -0.00000 0.00037 -0.00034 0.00003 -0.00083 D103 0.00047 0.00000 -0.00019 0.00041 0.00022 0.00069 D104 -3.14051 -0.00003 -0.00029 -0.00027 -0.00056 -3.14107 D105 3.14102 0.00003 0.00027 0.00048 0.00075 -3.14141 D106 0.00004 -0.00000 0.00017 -0.00020 -0.00003 0.00001 Item Value Threshold Converged? Maximum Force 0.014059 0.000002 NO RMS Force 0.002347 0.000001 NO Maximum Displacement 0.577135 0.000006 NO RMS Displacement 0.091012 0.000004 NO Predicted change in Energy=-4.960443D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.181922 5.361621 7.780008 2 9 0 0.047123 7.322089 1.071700 3 9 0 2.815094 10.181787 4.798324 4 8 0 2.568405 5.935039 5.060392 5 1 0 1.620692 5.749986 5.067320 6 7 0 4.937870 6.208651 1.636956 7 7 0 4.808066 8.242269 2.656252 8 7 0 4.640702 7.234837 3.556476 9 7 0 1.777224 7.742571 8.789154 10 7 0 0.093540 9.088199 16.088216 11 6 0 4.983291 7.565028 1.531104 12 6 0 4.707312 6.041710 2.928582 13 6 0 4.282315 7.522934 4.924869 14 6 0 2.761502 7.333853 5.160847 15 6 0 1.975916 8.095092 4.042487 16 6 0 1.299783 7.366065 3.062900 17 6 0 0.701147 8.042802 2.009236 18 6 0 0.718345 9.436463 1.921659 19 6 0 1.417292 10.141070 2.880882 20 6 0 2.041231 9.482853 3.907307 21 6 0 2.372187 7.855969 6.485067 22 6 0 2.087693 7.138483 7.629569 23 6 0 1.793182 5.515882 9.415550 24 6 0 1.624186 6.857665 9.788669 25 6 0 1.295132 7.318657 11.140194 26 6 0 1.166423 6.418111 12.208450 27 6 0 0.857306 6.869387 13.480468 28 6 0 0.670594 8.242085 13.705716 29 6 0 0.797331 9.152225 12.643890 30 6 0 1.106851 8.689114 11.377152 31 6 0 0.353818 8.711530 15.012554 32 1 0 5.162988 8.075355 0.595793 33 1 0 4.591504 5.106329 3.454361 34 1 0 1.267353 6.284241 3.081490 35 1 0 0.152979 9.915703 1.124473 36 1 0 2.323467 8.933305 6.596918 37 1 0 1.707601 4.636199 10.037720 38 1 0 1.310788 5.354954 12.054014 39 1 0 0.760383 6.168726 14.301202 40 1 0 0.652968 10.211692 12.820502 41 1 0 1.207093 9.384274 10.551922 42 1 0 4.577775 8.547313 5.138293 43 1 0 4.816624 6.843877 5.592359 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.307681 0.000000 3 F 5.703100 5.452271 0.000000 4 O 2.806152 4.918377 4.261972 0.000000 5 H 2.797228 4.573030 4.597806 0.965636 0.000000 6 N 6.786001 5.047640 5.503294 4.172426 4.793896 7 N 6.437985 5.101384 3.510291 4.014882 4.709998 8 N 5.233809 5.223284 3.682329 2.871524 3.688887 9 N 2.617457 7.920174 4.790999 4.218627 4.224565 10 N 9.342111 15.120087 11.664666 11.733724 11.616196 11 C 7.193850 4.963450 4.714152 4.576506 5.206369 12 C 5.511484 5.177330 4.921043 3.021740 3.766501 13 C 4.151475 5.729232 3.039449 2.340355 3.201230 14 C 3.329507 4.908066 2.871415 1.415648 1.954183 15 C 4.635015 3.625376 2.372721 2.460285 2.583793 16 C 5.200680 2.352864 3.638152 2.765360 2.594686 17 C 6.533241 1.351351 4.101590 4.151972 3.931214 18 C 7.284686 2.375615 3.636903 5.053151 4.929455 19 C 6.886889 3.619000 2.373203 4.875041 4.909532 20 C 5.657045 4.084855 1.371599 3.767559 3.931511 21 C 2.816886 5.915699 2.907008 2.399620 2.647625 22 C 1.785708 6.870465 4.219805 2.877505 2.951464 23 C 1.688168 8.713835 6.643323 4.443429 4.357942 24 C 2.565918 8.870646 6.113230 4.909114 4.849547 25 C 3.988388 10.145546 7.122296 6.363931 6.280647 26 C 4.664601 11.229301 8.473094 7.300250 7.186688 27 C 6.043443 12.443426 9.496554 8.642832 8.521554 28 C 6.759823 12.682802 9.364985 9.146900 9.040749 29 C 6.320057 11.740008 8.166044 8.425939 8.346112 30 C 5.016715 10.449599 6.958961 7.044326 6.979720 31 C 8.177626 14.013279 10.608959 10.566874 10.453870 32 H 8.237964 5.192877 5.254610 5.589763 6.160337 33 H 4.958073 5.589102 5.542756 2.712752 3.441170 34 H 4.874806 2.570087 4.531433 2.393894 2.086575 35 H 8.315793 2.596310 4.544759 6.096838 5.920593 36 H 3.765192 6.189168 2.243957 3.377945 3.600984 37 H 2.418363 9.505824 7.709173 5.215531 5.094404 38 H 4.361885 11.228431 8.843431 7.129435 7.004711 39 H 6.722958 13.298824 10.518136 9.418924 9.283322 40 H 7.160130 12.114091 8.308491 9.065207 8.997508 41 H 4.981520 9.771016 6.027071 6.626259 6.592419 42 H 4.781988 6.210086 2.427783 3.296606 4.071169 43 H 3.731562 6.588868 3.972185 2.482633 3.418516 6 7 8 9 10 6 N 0.000000 7 N 2.278468 0.000000 8 N 2.196799 1.361372 0.000000 9 N 7.968472 6.859168 5.986503 0.000000 10 N 15.511230 14.260435 13.459425 7.610638 0.000000 11 C 1.361260 1.324884 2.080511 7.936604 15.431760 12 C 1.322621 2.219634 1.349904 6.769391 14.273891 13 C 3.601037 2.437310 1.443586 4.610468 12.025648 14 C 4.291907 3.359559 2.472893 3.781596 11.384338 15 C 4.256573 3.156641 2.842064 4.763885 12.232301 16 C 4.075365 3.638838 3.379730 5.758446 13.193924 17 C 4.631687 4.162355 4.308927 6.871344 14.130807 18 C 5.320171 4.323372 4.785882 7.152131 14.184604 19 C 5.422706 3.892718 4.392379 6.386708 13.315199 20 C 4.925994 3.280178 3.454549 5.189481 12.341952 21 C 5.727178 4.554400 3.756143 2.382364 9.946411 22 C 6.700710 5.775176 4.808037 1.343856 8.906556 23 C 8.418759 7.887383 6.737352 2.313173 7.757236 24 C 8.823387 7.932565 6.934108 1.343692 6.855833 25 C 10.237831 9.228815 8.289308 2.437110 5.390549 26 C 11.226049 10.384296 9.359182 3.717372 4.830428 27 C 12.544176 11.604178 10.627005 4.859745 3.508107 28 C 12.961461 11.798700 10.944559 5.064259 2.593300 29 C 12.122760 10.801247 10.051317 4.219752 3.516077 30 C 10.756432 9.484343 8.704366 2.836032 4.835307 31 C 14.359128 13.143010 12.320702 6.457218 1.169048 32 H 2.149251 2.097456 3.121682 8.871601 16.332186 33 H 2.153612 3.243146 2.131524 6.582550 13.989327 34 H 3.945262 4.068335 3.536768 5.913047 13.357205 35 H 6.074541 5.178471 5.765530 8.130684 14.986724 36 H 6.233785 4.709524 4.183140 2.553846 9.750964 37 H 9.136743 8.780814 7.573804 3.348628 7.683359 38 H 11.063436 10.434819 9.318284 4.071558 5.629707 39 H 13.335521 12.501527 11.473561 5.821823 3.487323 40 H 12.627606 11.155960 10.515981 4.859246 3.500450 41 H 10.172508 8.752873 8.083688 2.475397 5.654928 42 H 4.225917 2.511297 2.056380 4.671133 11.844903 43 H 4.007921 3.252122 2.080533 4.501678 11.726360 11 12 13 14 15 11 C 0.000000 12 C 2.085571 0.000000 13 C 3.465657 2.521866 0.000000 14 C 4.262021 3.230916 1.550583 0.000000 15 C 3.953773 3.594119 2.534845 1.564404 0.000000 16 C 3.994273 3.658307 3.519521 2.557155 1.395789 17 C 4.335163 4.571534 4.647143 3.831491 2.400392 18 C 4.673817 5.333864 5.038129 4.368958 2.806897 19 C 4.601547 5.256545 4.386442 3.858188 2.418143 20 C 4.240296 4.461767 3.146295 2.590049 1.395859 21 C 5.607518 4.625250 2.488718 1.475714 2.486042 22 C 6.764444 5.492231 3.504222 2.566472 3.714129 23 C 8.748730 7.130876 5.512735 4.727066 5.962844 24 C 8.942669 7.565200 5.582542 4.789257 5.888424 25 C 10.295524 8.983548 6.898931 6.156546 7.172430 26 C 11.396912 9.939594 7.998747 7.283651 8.375589 27 C 12.660764 11.262766 9.238835 8.547385 9.582751 28 C 12.933636 11.716798 9.521816 8.843731 9.752100 29 C 11.980629 10.924764 8.624557 7.947351 8.745898 30 C 10.641194 9.557741 7.285293 6.573968 7.409821 31 C 14.300209 13.118812 10.890694 10.234797 11.106464 32 H 1.080523 3.128139 4.452151 5.211207 4.694413 33 H 3.146048 1.079255 2.845694 3.350054 4.014959 34 H 4.225199 3.451887 3.744650 2.767289 2.169045 35 H 5.387294 6.245365 6.100801 5.455516 3.892625 36 H 5.882968 5.244114 2.936321 2.193724 2.710814 37 H 9.574481 7.843059 6.411211 5.672031 6.926669 38 H 11.362364 9.761225 8.022145 7.316854 8.493250 39 H 13.522500 12.038724 10.107102 9.429109 10.508551 40 H 12.377683 11.475040 9.096296 8.449745 9.125992 41 H 9.947084 9.029927 6.677223 5.973618 6.680256 42 H 3.760470 3.343299 1.087290 2.184455 2.859190 43 H 4.128150 2.784085 1.091855 2.156341 3.469476 16 17 18 19 20 16 C 0.000000 17 C 1.388000 0.000000 18 C 2.434553 1.396516 0.000000 19 C 2.783450 2.382302 1.380256 0.000000 20 C 2.396572 2.733541 2.386415 1.369708 0.000000 21 C 3.619570 4.781249 5.104688 4.373061 3.066126 22 C 4.639727 5.859049 6.303655 5.658180 4.399257 23 C 6.634966 7.901351 8.525528 8.014708 6.792578 24 C 6.752753 7.923139 8.328300 7.651214 6.454142 25 C 8.077435 9.178867 9.476242 8.729099 7.586505 26 C 9.195514 10.338281 10.729831 10.046238 8.891957 27 C 10.438783 11.532148 11.841252 11.107147 9.993862 28 C 10.697328 11.698218 11.844527 11.015477 9.971307 29 C 9.759006 10.692799 10.726289 9.832523 8.830882 30 C 8.421073 9.398945 9.492934 8.625031 7.569786 31 C 12.062311 13.025134 13.116018 12.261812 11.259165 32 H 4.638324 4.680481 4.833775 4.849644 4.763669 33 H 4.011866 5.083909 6.008377 5.979391 5.085569 34 H 1.082470 2.136084 3.403399 3.864953 3.392931 35 H 3.401957 2.142674 1.088492 2.175833 3.390726 36 H 3.999182 4.946893 4.968665 4.011082 2.759650 37 H 7.501106 8.779205 9.481118 9.033727 7.821977 38 H 9.213295 10.416033 10.939575 10.347202 9.161982 39 H 11.314770 12.434151 12.803630 12.109284 10.984401 40 H 10.184634 11.026780 10.926574 9.969214 9.050056 41 H 7.756753 8.662160 8.644249 7.711147 6.697493 42 H 4.055593 5.007372 5.102208 4.198169 2.970626 43 H 4.363372 5.586890 6.082058 5.457018 4.184065 21 22 23 24 25 21 C 0.000000 22 C 1.380438 0.000000 23 C 3.794599 2.430904 0.000000 24 C 3.531275 2.226075 1.402911 0.000000 25 C 4.808218 3.603484 2.544101 1.465404 0.000000 26 C 6.023156 4.725867 3.001189 2.501618 1.403111 27 C 7.225222 5.984921 4.385362 3.770626 2.422894 28 C 7.428477 6.336061 5.205566 4.262536 2.797261 29 C 6.487800 5.555502 4.963557 3.755128 2.422990 30 C 5.121299 4.172635 3.793196 2.478935 1.403479 31 C 8.804761 7.745273 6.603816 5.686793 4.221532 32 H 6.520755 7.733639 9.782361 9.925465 11.256877 33 H 4.655220 5.275518 6.598038 7.210799 8.650578 34 H 3.908366 4.699757 6.402123 6.741097 8.124869 35 H 6.156570 7.332963 9.528412 9.305070 10.409795 36 H 1.084222 2.084069 4.461464 3.870988 4.930103 37 H 4.840448 3.493578 1.080862 2.236939 2.929362 38 H 6.196354 4.833246 2.687023 2.736447 2.165973 39 H 8.157001 6.871162 5.036118 4.645831 3.405917 40 H 6.974445 6.200712 5.911381 4.624367 3.406679 41 H 4.498052 3.789351 4.074224 2.672129 2.149555 42 H 2.675140 3.793648 5.936198 5.762343 6.950407 43 H 2.792227 3.418199 5.051887 5.272653 6.588232 26 27 28 29 30 26 C 0.000000 27 C 1.384642 0.000000 28 C 2.411335 1.403531 0.000000 29 C 2.793066 2.432038 1.404241 0.000000 30 C 2.419104 2.792422 2.410885 1.383799 0.000000 31 C 3.712559 2.448321 1.424272 2.449792 3.712642 32 H 12.392448 13.638478 13.859274 12.859831 11.535451 33 H 9.491366 10.843220 11.414762 10.733708 9.367485 34 H 9.128499 10.423496 10.819586 9.994286 8.638702 35 H 11.666823 12.745459 12.702622 11.562658 10.369755 36 H 6.257335 7.334347 7.331083 6.240424 4.938665 37 H 2.860097 4.190781 5.247094 5.292940 4.310580 38 H 1.083971 2.129301 3.387255 3.876965 3.408277 39 H 2.146316 1.083478 2.159047 3.413110 3.875883 40 H 3.876790 3.412962 2.159459 1.083744 2.146512 41 H 3.397626 3.876001 3.396887 2.144314 1.083651 42 H 8.133753 9.287045 9.421251 8.425655 7.140783 43 H 7.568217 8.826047 9.217978 8.438441 7.115557 31 32 33 34 35 31 C 0.000000 32 H 15.211042 0.000000 33 H 12.827598 4.160903 0.000000 34 H 12.209691 4.956082 3.546334 0.000000 35 H 13.941634 5.363447 6.946866 4.273086 0.000000 36 H 8.645902 6.694211 5.446596 4.526716 5.968566 37 H 6.571912 10.626263 7.202676 7.162331 10.475494 38 H 4.575516 12.390756 9.207548 9.020623 11.899404 39 H 2.671548 14.520895 11.552495 11.231754 13.712584 40 H 2.673026 13.204080 11.371077 10.519063 11.710452 41 H 4.591067 10.792909 8.951560 8.088337 9.501072 42 H 10.741034 4.604294 3.830951 4.506754 6.128790 43 H 10.589846 5.157729 2.764198 4.383490 7.151762 36 37 38 39 40 36 H 0.000000 37 H 5.539271 0.000000 38 H 6.603787 2.177042 0.000000 39 H 8.333194 4.628514 2.452555 0.000000 40 H 6.569462 6.319988 4.960658 4.306923 0.000000 41 H 4.134214 4.801992 4.301447 4.959475 2.477525 42 H 2.712652 6.894860 8.288036 10.207304 8.785818 43 H 3.404509 5.856714 7.500717 9.630829 8.995791 41 42 43 41 H 0.000000 42 H 6.431904 0.000000 43 H 6.639247 1.779021 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): 0.3462817 0.0568971 0.0542985 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 2809.5034792914 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 : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ 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-127091.chk" B after Tr= 0.049917 -0.022375 0.012792 Rot= 0.999998 0.000347 -0.000143 -0.001938 Ang= 0.23 deg. B after Tr= 0.012701 -0.013339 0.008733 Rot= 1.000000 0.000518 -0.000158 -0.000088 Ang= 0.06 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36897147. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 3017. Iteration 1 A*A^-1 deviation from orthogonality is 1.72D-15 for 3143 1132. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 3017. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 907 541. Error on total polarization charges = 0.00949 SCF Done: E(RM06L) = -1754.61643783 A.U. after 20 cycles NFock= 20 Conv=0.93D-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 -0.001135925 -0.000460181 -0.000876373 2 9 0.000206154 0.000449634 0.000323431 3 9 0.000666568 -0.001015967 0.001016431 4 8 0.001464855 -0.000625513 -0.000253025 5 1 -0.001357533 0.000040106 -0.000158510 6 7 -0.000743686 0.001119779 0.000588743 7 7 -0.000213805 -0.001246504 -0.000364203 8 7 -0.000015184 -0.000012425 0.001744235 9 7 -0.000347240 -0.000398760 0.000614782 10 7 0.000107689 0.000169459 -0.000496200 11 6 0.000630523 0.000085695 -0.001154933 12 6 0.000733224 0.000308933 -0.000225128 13 6 -0.000502876 0.000215711 -0.001202536 14 6 -0.000367234 0.000622265 -0.000554771 15 6 0.000413115 0.000642276 0.000826742 16 6 -0.000480573 0.000224208 0.000151303 17 6 -0.000118542 0.000003671 -0.000221940 18 6 0.000315978 -0.000144395 0.000090828 19 6 -0.000419879 -0.001124460 -0.000281436 20 6 -0.000034567 -0.000354404 0.000073795 21 6 0.000049835 -0.000001829 0.000270078 22 6 0.000979552 0.000397979 -0.000115455 23 6 0.001139907 0.000573984 0.000661174 24 6 -0.000734977 0.000186396 -0.000460373 25 6 -0.000043831 -0.000211764 -0.000156872 26 6 -0.000097303 0.001005652 0.000126757 27 6 0.000074236 0.000534142 -0.000742880 28 6 -0.000038762 0.000511123 -0.000002085 29 6 0.000187736 -0.001126084 -0.000146031 30 6 -0.000062204 -0.000260410 0.000308147 31 6 -0.000218738 -0.000423365 0.000951125 32 1 0.000143894 0.000278862 -0.000629355 33 1 -0.000164878 -0.000617023 0.000295430 34 1 0.000150357 -0.000434314 -0.000312179 35 1 -0.000178266 0.000226770 -0.000296366 36 1 -0.000145459 0.000787508 -0.000206801 37 1 -0.000036613 -0.000315044 0.000466876 38 1 0.000142320 -0.000664505 -0.000179996 39 1 -0.000080557 -0.000257743 0.000539289 40 1 -0.000102779 0.000515705 0.000213281 41 1 0.000090061 0.000183552 -0.000531217 42 1 0.000047263 0.001004413 -0.000169228 43 1 0.000098144 -0.000393132 0.000475446 ------------------------------------------------------------------- Cartesian Forces: Max 0.001744235 RMS 0.000558151 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003139989 RMS 0.000523073 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= -1.70D-04 DEPred=-4.96D-04 R= 3.42D-01 Trust test= 3.42D-01 RLast= 1.59D-01 DXMaxT set to 2.32D-01 ITU= 0 -1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00250 0.00975 0.01089 0.01162 0.01214 Eigenvalues --- 0.01389 0.01460 0.01562 0.01591 0.01664 Eigenvalues --- 0.01753 0.01798 0.01801 0.01828 0.01986 Eigenvalues --- 0.02015 0.02044 0.02051 0.02122 0.02130 Eigenvalues --- 0.02145 0.02167 0.02172 0.02172 0.02180 Eigenvalues --- 0.02200 0.02209 0.02212 0.02232 0.02261 Eigenvalues --- 0.02293 0.02324 0.02441 0.02446 0.02478 Eigenvalues --- 0.02537 0.03120 0.04441 0.05495 0.06259 Eigenvalues --- 0.07154 0.07473 0.09294 0.12330 0.12829 Eigenvalues --- 0.15988 0.15993 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16005 0.16009 0.16160 Eigenvalues --- 0.16332 0.17340 0.19051 0.22003 0.22083 Eigenvalues --- 0.22181 0.22986 0.23474 0.23533 0.23660 Eigenvalues --- 0.23764 0.24100 0.24724 0.24874 0.24934 Eigenvalues --- 0.24983 0.24995 0.24998 0.25000 0.25273 Eigenvalues --- 0.26360 0.26710 0.26931 0.27751 0.34172 Eigenvalues --- 0.34210 0.34746 0.34834 0.34887 0.35039 Eigenvalues --- 0.35136 0.35157 0.35200 0.35313 0.35447 Eigenvalues --- 0.35588 0.35634 0.36243 0.36521 0.39475 Eigenvalues --- 0.39523 0.41319 0.41407 0.41737 0.42289 Eigenvalues --- 0.43390 0.44168 0.44894 0.45135 0.45403 Eigenvalues --- 0.46010 0.46667 0.46686 0.47633 0.48448 Eigenvalues --- 0.48651 0.50103 0.51204 0.51564 0.51687 Eigenvalues --- 0.53145 0.53752 0.54182 0.54973 0.56481 Eigenvalues --- 0.58466 0.62527 1.22485 RFO step: Lambda=-1.53484017D-04 EMin= 2.49948617D-03 Quartic linear search produced a step of -0.33153. Iteration 1 RMS(Cart)= 0.02945054 RMS(Int)= 0.00023950 Iteration 2 RMS(Cart)= 0.00050659 RMS(Int)= 0.00000747 Iteration 3 RMS(Cart)= 0.00000014 RMS(Int)= 0.00000747 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.37450 0.00039 0.00280 -0.00269 0.00010 3.37460 R2 3.19017 0.00086 0.00372 -0.00300 0.00071 3.19089 R3 2.55368 -0.00056 -0.00256 0.00261 0.00005 2.55373 R4 2.59195 0.00052 -0.00417 0.00608 0.00191 2.59386 R5 1.82479 0.00132 0.00109 0.00040 0.00149 1.82628 R6 2.67519 0.00059 0.00313 -0.00347 -0.00034 2.67485 R7 2.57241 -0.00053 -0.00009 -0.00054 -0.00063 2.57178 R8 2.49939 0.00041 -0.00046 0.00053 0.00007 2.49947 R9 2.57262 0.00058 0.00131 -0.00134 -0.00003 2.57259 R10 2.50367 0.00021 -0.00030 0.00058 0.00028 2.50395 R11 2.55095 0.00000 0.00064 -0.00052 0.00012 2.55106 R12 2.72798 -0.00013 -0.00089 0.00078 -0.00011 2.72787 R13 2.53952 0.00024 -0.00155 0.00234 0.00080 2.54032 R14 2.53921 -0.00055 0.00109 -0.00199 -0.00090 2.53831 R15 2.20918 -0.00043 -0.00012 -0.00008 -0.00021 2.20897 R16 2.04189 0.00070 0.00065 0.00044 0.00109 2.04298 R17 2.03950 0.00070 0.00065 0.00056 0.00121 2.04071 R18 2.93018 0.00019 -0.00066 0.00126 0.00060 2.93078 R19 2.05468 0.00093 0.00087 0.00063 0.00151 2.05619 R20 2.06331 0.00058 0.00067 0.00048 0.00115 2.06446 R21 2.95629 -0.00198 -0.00029 -0.00392 -0.00421 2.95208 R22 2.78870 0.00054 -0.00024 0.00134 0.00110 2.78979 R23 2.63766 0.00032 -0.00040 0.00112 0.00073 2.63839 R24 2.63779 -0.00225 0.00013 -0.00304 -0.00291 2.63488 R25 2.62294 0.00020 0.00036 -0.00016 0.00021 2.62315 R26 2.04557 0.00042 0.00051 0.00027 0.00078 2.04635 R27 2.63903 -0.00019 0.00166 -0.00270 -0.00103 2.63800 R28 2.60831 -0.00026 -0.00360 0.00426 0.00065 2.60896 R29 2.05695 0.00041 0.00005 0.00082 0.00087 2.05782 R30 2.58837 -0.00010 -0.00196 0.00244 0.00046 2.58884 R31 2.60865 0.00021 0.00071 -0.00057 0.00014 2.60879 R32 2.04888 0.00077 0.00045 0.00073 0.00118 2.05006 R33 2.65112 -0.00016 -0.00229 0.00270 0.00041 2.65153 R34 2.04253 0.00053 0.00038 0.00063 0.00102 2.04355 R35 2.76921 -0.00011 0.00016 -0.00040 -0.00024 2.76897 R36 2.65150 -0.00023 -0.00012 -0.00020 -0.00032 2.65118 R37 2.65219 -0.00020 0.00027 -0.00079 -0.00051 2.65168 R38 2.61659 0.00009 -0.00041 0.00077 0.00036 2.61696 R39 2.04841 0.00070 0.00075 0.00050 0.00126 2.04967 R40 2.65229 -0.00018 0.00024 -0.00067 -0.00043 2.65186 R41 2.04748 0.00058 0.00061 0.00046 0.00106 2.04854 R42 2.65363 -0.00017 -0.00012 -0.00012 -0.00024 2.65339 R43 2.69148 0.00036 -0.00004 0.00072 0.00068 2.69216 R44 2.61500 0.00019 -0.00025 0.00072 0.00047 2.61548 R45 2.04798 0.00055 0.00064 0.00033 0.00097 2.04895 R46 2.04780 0.00053 0.00040 0.00064 0.00104 2.04884 A1 1.54934 -0.00010 -0.00112 0.00156 0.00039 1.54973 A2 1.89940 -0.00052 -0.00224 0.00028 -0.00196 1.89744 A3 1.77984 0.00101 0.00219 -0.00123 0.00096 1.78080 A4 1.77170 0.00123 0.00259 -0.00121 0.00138 1.77308 A5 1.91816 -0.00088 -0.00197 0.00099 -0.00097 1.91719 A6 2.10558 0.00051 -0.00035 0.00097 0.00062 2.10620 A7 2.25178 0.00037 0.00183 -0.00151 0.00033 2.25210 A8 1.95210 0.00040 0.00010 0.00095 0.00102 1.95312 A9 2.02516 -0.00127 -0.00271 0.00135 -0.00137 2.02379 A10 2.14535 0.00058 0.00115 -0.00058 0.00057 2.14592 A11 2.11260 0.00069 0.00157 -0.00073 0.00085 2.11345 A12 1.92974 -0.00009 -0.00008 0.00016 0.00007 1.92980 A13 2.21912 0.00001 0.00007 -0.00049 -0.00042 2.21870 A14 2.13428 0.00008 0.00002 0.00038 0.00040 2.13468 A15 1.94273 0.00064 0.00158 -0.00034 0.00124 1.94397 A16 1.88244 -0.00018 0.00024 -0.00105 -0.00081 1.88163 A17 1.91122 -0.00017 0.00006 -0.00036 -0.00030 1.91092 A18 1.93001 -0.00023 -0.00028 -0.00067 -0.00094 1.92906 A19 1.88713 -0.00030 -0.00157 0.00114 -0.00043 1.88670 A20 1.91024 0.00024 -0.00004 0.00131 0.00127 1.91151 A21 1.81674 0.00008 -0.00016 0.00296 0.00280 1.81954 A22 1.94077 0.00039 -0.00002 0.00183 0.00181 1.94258 A23 1.95766 0.00047 0.00019 0.00310 0.00329 1.96096 A24 1.90116 -0.00033 -0.00081 -0.00243 -0.00325 1.89791 A25 1.93068 0.00014 0.00283 -0.00412 -0.00130 1.92938 A26 1.91437 -0.00073 -0.00188 -0.00137 -0.00327 1.91110 A27 2.08382 0.00242 0.00155 0.00288 0.00443 2.08825 A28 2.12882 -0.00314 -0.00409 -0.00134 -0.00543 2.12339 A29 2.06460 0.00071 0.00236 -0.00173 0.00063 2.06522 A30 2.07948 -0.00061 0.00106 -0.00251 -0.00143 2.07806 A31 2.12287 0.00049 -0.00061 0.00206 0.00146 2.12433 A32 2.07989 0.00010 -0.00070 0.00050 -0.00020 2.07969 A33 2.06618 0.00023 0.00089 -0.00059 0.00030 2.06648 A34 2.08828 -0.00022 0.00044 -0.00138 -0.00095 2.08733 A35 2.12805 -0.00000 -0.00130 0.00193 0.00064 2.12870 A36 2.06247 -0.00023 -0.00415 0.00482 0.00066 2.06313 A37 2.07021 0.00017 0.00244 -0.00270 -0.00025 2.06995 A38 2.14985 0.00006 0.00165 -0.00206 -0.00041 2.14944 A39 2.10150 0.00023 0.00939 -0.01126 -0.00189 2.09961 A40 2.06021 -0.00189 0.00200 -0.00645 -0.00444 2.05577 A41 2.09317 0.00199 0.00531 -0.00248 0.00283 2.09600 A42 2.12824 -0.00010 -0.00743 0.00887 0.00143 2.12968 A43 2.23249 0.00091 0.00075 0.00116 0.00191 2.23440 A44 2.04428 -0.00071 0.00047 -0.00248 -0.00201 2.04226 A45 2.00607 -0.00020 -0.00117 0.00133 0.00016 2.00623 A46 1.96794 -0.00029 0.00021 -0.00122 -0.00105 1.96689 A47 2.18481 0.00063 -0.00028 0.00207 0.00179 2.18660 A48 2.12866 -0.00032 0.00015 -0.00046 -0.00030 2.12836 A49 1.95283 -0.00009 -0.00014 -0.00008 -0.00027 1.95255 A50 2.09618 0.00024 0.00032 0.00058 0.00089 2.09706 A51 2.23417 -0.00015 -0.00020 -0.00045 -0.00067 2.23350 A52 2.00238 0.00009 0.00090 -0.00106 -0.00018 2.00220 A53 2.09954 -0.00030 -0.00160 0.00138 -0.00022 2.09933 A54 2.18122 0.00020 0.00071 -0.00029 0.00043 2.18166 A55 2.11867 0.00035 0.00044 0.00056 0.00100 2.11967 A56 2.08636 -0.00017 0.00012 -0.00071 -0.00058 2.08577 A57 2.07816 -0.00017 -0.00056 0.00015 -0.00041 2.07774 A58 2.10682 0.00012 0.00035 -0.00007 0.00028 2.10710 A59 2.10460 -0.00015 -0.00058 0.00012 -0.00046 2.10414 A60 2.07176 0.00003 0.00023 -0.00005 0.00018 2.07194 A61 2.08965 0.00019 0.00040 0.00004 0.00045 2.09010 A62 2.10029 0.00007 0.00019 0.00025 0.00044 2.10073 A63 2.09324 -0.00025 -0.00059 -0.00029 -0.00088 2.09236 A64 2.09502 -0.00039 -0.00086 -0.00013 -0.00099 2.09403 A65 2.09348 0.00001 0.00020 -0.00009 0.00011 2.09359 A66 2.09469 0.00037 0.00066 0.00021 0.00087 2.09556 A67 2.08917 0.00028 0.00062 0.00016 0.00078 2.08995 A68 2.09251 -0.00027 -0.00064 -0.00029 -0.00093 2.09158 A69 2.10150 -0.00001 0.00002 0.00013 0.00015 2.10166 A70 2.10755 -0.00003 0.00005 -0.00015 -0.00010 2.10745 A71 2.07764 -0.00020 -0.00090 0.00022 -0.00068 2.07697 A72 2.09799 0.00023 0.00085 -0.00007 0.00078 2.09877 A73 3.13377 0.00071 0.00360 0.01847 0.02207 3.15584 A74 3.14104 0.00005 0.00034 0.00101 0.00135 3.14239 D1 0.00082 -0.00066 -0.00784 -0.01300 -0.02084 -0.02002 D2 3.07921 -0.00035 -0.00633 -0.00615 -0.01248 3.06673 D3 -0.01084 0.00071 0.00827 0.01348 0.02177 0.01093 D4 3.13556 0.00017 0.00231 0.00317 0.00549 3.14105 D5 -2.99738 0.00032 0.00154 0.00473 0.00627 -2.99111 D6 -0.95300 0.00016 0.00049 0.00442 0.00490 -0.94809 D7 1.19793 -0.00015 -0.00185 0.00625 0.00439 1.20232 D8 0.00774 -0.00030 -0.00218 -0.00393 -0.00611 0.00163 D9 3.13611 -0.00008 -0.00117 0.00010 -0.00107 3.13505 D10 -0.01581 0.00028 0.00166 0.00394 0.00559 -0.01022 D11 3.13608 -0.00002 0.00013 -0.00117 -0.00104 3.13503 D12 -0.01312 0.00001 -0.00054 0.00042 -0.00012 -0.01324 D13 -3.03347 -0.00000 0.00297 -0.00292 0.00007 -3.03340 D14 0.00325 0.00019 0.00172 0.00223 0.00396 0.00721 D15 -3.12538 -0.00003 0.00074 -0.00173 -0.00098 -3.12637 D16 0.01933 -0.00021 -0.00080 -0.00292 -0.00371 0.01561 D17 -3.13197 0.00007 0.00065 0.00189 0.00254 -3.12943 D18 3.02659 -0.00020 -0.00495 0.00103 -0.00391 3.02268 D19 -0.12471 0.00008 -0.00350 0.00584 0.00235 -0.12237 D20 1.72894 -0.00003 -0.00339 0.00218 -0.00121 1.72773 D21 -0.39116 -0.00002 -0.00418 0.00390 -0.00027 -0.39144 D22 -2.46858 -0.00010 -0.00431 0.00315 -0.00116 -2.46973 D23 -1.26576 0.00005 0.00124 -0.00212 -0.00089 -1.26665 D24 2.89732 0.00006 0.00045 -0.00040 0.00005 2.89737 D25 0.81991 -0.00003 0.00032 -0.00115 -0.00084 0.81907 D26 0.00987 0.00043 0.00509 0.00871 0.01378 0.02365 D27 -3.07083 0.00009 0.00365 0.00200 0.00565 -3.06518 D28 -0.01865 0.00011 0.00134 0.00177 0.00311 -0.01554 D29 3.13161 -0.00005 -0.00072 -0.00181 -0.00253 3.12908 D30 1.20989 -0.00029 -0.01051 -0.02620 -0.03671 1.17317 D31 -0.86180 -0.00063 -0.01001 -0.02873 -0.03874 -0.90054 D32 -2.96723 0.00039 -0.00891 -0.02292 -0.03183 -2.99906 D33 -2.98116 -0.00025 -0.00935 -0.02819 -0.03754 -3.01870 D34 1.23034 -0.00059 -0.00885 -0.03072 -0.03957 1.19077 D35 -0.87508 0.00043 -0.00776 -0.02491 -0.03266 -0.90775 D36 -0.89005 -0.00028 -0.01053 -0.02629 -0.03682 -0.92687 D37 -2.96174 -0.00063 -0.01004 -0.02881 -0.03885 -3.00058 D38 1.21602 0.00040 -0.00894 -0.02300 -0.03194 1.18408 D39 -0.08410 0.00002 0.01170 -0.00429 0.00740 -0.07670 D40 -3.10665 0.00003 0.01328 -0.00230 0.01098 -3.09567 D41 1.90814 0.00014 0.01102 -0.00113 0.00988 1.91802 D42 -1.11441 0.00016 0.01260 0.00086 0.01346 -1.10095 D43 -2.25962 -0.00034 0.01283 -0.00857 0.00426 -2.25537 D44 1.00101 -0.00032 0.01441 -0.00658 0.00784 1.00885 D45 0.20946 0.00002 0.00205 -0.00246 -0.00040 0.20906 D46 -2.96220 0.00010 0.00425 -0.00201 0.00224 -2.95996 D47 -1.81048 -0.00047 0.00034 -0.00542 -0.00508 -1.81556 D48 1.30105 -0.00038 0.00253 -0.00498 -0.00244 1.29861 D49 2.37516 0.00032 0.00078 0.00109 0.00186 2.37702 D50 -0.79650 0.00041 0.00297 0.00153 0.00450 -0.79200 D51 -3.04590 0.00031 0.00197 0.00221 0.00419 -3.04172 D52 0.04868 0.00007 -0.00331 0.00347 0.00016 0.04884 D53 -0.01898 0.00002 -0.00001 0.00030 0.00030 -0.01868 D54 3.07561 -0.00022 -0.00529 0.00157 -0.00373 3.07188 D55 -0.00872 0.00005 0.00120 -0.00164 -0.00043 -0.00915 D56 3.07284 0.00005 -0.00085 -0.00287 -0.00371 3.06913 D57 -3.03253 -0.00004 0.00282 0.00003 0.00285 -3.02968 D58 0.04903 -0.00005 0.00076 -0.00120 -0.00043 0.04860 D59 -3.13811 -0.00005 -0.00187 0.00244 0.00057 -3.13754 D60 -0.03626 0.00002 -0.00101 0.00135 0.00034 -0.03591 D61 0.04932 0.00017 0.00328 0.00116 0.00444 0.05376 D62 -3.13201 0.00024 0.00415 0.00007 0.00422 -3.12780 D63 -3.11994 0.00002 0.00169 -0.00270 -0.00101 -3.12094 D64 0.05927 0.00003 0.00328 -0.00423 -0.00095 0.05831 D65 0.06189 -0.00006 0.00081 -0.00161 -0.00081 0.06108 D66 -3.04210 -0.00005 0.00239 -0.00314 -0.00075 -3.04285 D67 -0.03171 0.00002 0.00004 0.00062 0.00066 -0.03106 D68 3.07043 0.00001 -0.00161 0.00222 0.00061 3.07104 D69 3.05712 -0.00010 -0.00304 -0.00061 -0.00365 3.05348 D70 -0.02333 0.00004 -0.00081 0.00076 -0.00004 -0.02338 D71 0.03747 -0.00021 -0.00071 -0.00351 -0.00421 0.03326 D72 3.11036 0.00014 0.00094 0.00392 0.00486 3.11522 D73 -3.07461 -0.00028 -0.00288 -0.00389 -0.00677 -3.08138 D74 -0.00173 0.00006 -0.00123 0.00354 0.00230 0.00058 D75 0.01940 -0.00064 -0.00750 -0.01196 -0.01946 -0.00006 D76 -3.13132 -0.00047 -0.00533 -0.00819 -0.01352 3.13834 D77 -3.12747 -0.00005 -0.00095 -0.00064 -0.00159 -3.12906 D78 0.00500 0.00012 0.00122 0.00313 0.00435 0.00934 D79 -3.11052 0.00014 -0.00077 0.00659 0.00581 -3.10471 D80 0.02840 0.00012 -0.00075 0.00636 0.00561 0.03400 D81 0.04067 -0.00005 -0.00306 0.00263 -0.00043 0.04024 D82 -3.10360 -0.00006 -0.00304 0.00240 -0.00064 -3.10424 D83 3.13964 0.00001 0.00020 0.00015 0.00035 3.13999 D84 0.00189 0.00001 0.00009 0.00034 0.00043 0.00232 D85 0.00071 0.00002 0.00018 0.00038 0.00056 0.00127 D86 -3.13704 0.00002 0.00007 0.00057 0.00064 -3.13640 D87 -3.13993 -0.00000 -0.00003 -0.00012 -0.00015 -3.14007 D88 0.00183 0.00000 -0.00024 0.00028 0.00003 0.00186 D89 -0.00095 -0.00001 -0.00001 -0.00034 -0.00035 -0.00130 D90 3.14081 -0.00001 -0.00022 0.00006 -0.00017 3.14064 D91 -0.00022 -0.00001 -0.00018 -0.00007 -0.00025 -0.00047 D92 -3.14048 -0.00001 -0.00008 -0.00007 -0.00015 -3.14063 D93 3.13760 -0.00002 -0.00007 -0.00026 -0.00033 3.13727 D94 -0.00266 -0.00001 0.00003 -0.00026 -0.00023 -0.00289 D95 -0.00005 -0.00001 0.00001 -0.00027 -0.00026 -0.00032 D96 -3.14049 -0.00001 0.00000 -0.00022 -0.00022 -3.14071 D97 3.14022 -0.00001 -0.00009 -0.00028 -0.00037 3.13985 D98 -0.00022 -0.00001 -0.00009 -0.00022 -0.00032 -0.00054 D99 -0.00018 0.00002 0.00015 0.00031 0.00047 0.00029 D100 -3.14127 0.00000 0.00014 -0.00009 0.00004 -3.14122 D101 3.14026 0.00002 0.00016 0.00026 0.00042 3.14068 D102 -0.00083 0.00000 0.00015 -0.00015 -0.00000 -0.00084 D103 0.00069 -0.00001 -0.00015 -0.00000 -0.00016 0.00053 D104 -3.14107 -0.00001 0.00006 -0.00040 -0.00034 -3.14142 D105 -3.14141 0.00001 -0.00014 0.00040 0.00027 -3.14115 D106 0.00001 0.00000 0.00008 0.00000 0.00008 0.00010 Item Value Threshold Converged? Maximum Force 0.003140 0.000002 NO RMS Force 0.000523 0.000001 NO Maximum Displacement 0.161530 0.000006 NO RMS Displacement 0.029461 0.000004 NO Predicted change in Energy=-1.291999D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.181518 5.359507 7.773259 2 9 0 0.027212 7.365711 1.073383 3 9 0 2.824851 10.177302 4.813676 4 8 0 2.573261 5.942800 5.044764 5 1 0 1.625541 5.753595 5.047057 6 7 0 4.960619 6.150592 1.668825 7 7 0 4.798714 8.208998 2.629559 8 7 0 4.644293 7.225775 3.558384 9 7 0 1.768226 7.737496 8.784573 10 7 0 0.084117 9.103826 16.075409 11 6 0 4.989263 7.503514 1.524256 12 6 0 4.732587 6.016549 2.964766 13 6 0 4.276118 7.547047 4.916691 14 6 0 2.757329 7.341959 5.154417 15 6 0 1.967757 8.106929 4.044558 16 6 0 1.285261 7.387232 3.061937 17 6 0 0.688378 8.075254 2.014460 18 6 0 0.713758 9.468784 1.935955 19 6 0 1.418401 10.163904 2.898423 20 6 0 2.040247 9.493658 3.918643 21 6 0 2.366370 7.857434 6.481401 22 6 0 2.085964 7.136523 7.624850 23 6 0 1.817769 5.512804 9.415018 24 6 0 1.627500 6.852731 9.785382 25 6 0 1.296450 7.312275 11.136772 26 6 0 1.186763 6.414136 12.208947 27 6 0 0.874959 6.865041 13.480651 28 6 0 0.666469 8.234974 13.702176 29 6 0 0.774742 9.142519 12.636264 30 6 0 1.086922 8.680065 11.369665 31 6 0 0.346561 8.703630 15.008926 32 1 0 5.163330 7.989877 0.574558 33 1 0 4.627774 5.093911 3.516062 34 1 0 1.249287 6.304985 3.070736 35 1 0 0.149617 9.956535 1.142446 36 1 0 2.310456 8.934912 6.594548 37 1 0 1.746055 4.633172 10.039941 38 1 0 1.348452 5.352349 12.057617 39 1 0 0.792570 6.165931 14.305031 40 1 0 0.613528 10.200544 12.810064 41 1 0 1.172748 9.373618 10.540743 42 1 0 4.554734 8.582594 5.100955 43 1 0 4.818525 6.895006 5.605252 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.318075 0.000000 3 F 5.690708 5.451754 0.000000 4 O 2.817512 4.927363 4.248259 0.000000 5 H 2.810088 4.576424 4.589335 0.966424 0.000000 6 N 6.753764 5.115620 5.537687 4.140003 4.763696 7 N 6.436378 5.089209 3.541288 3.990177 4.684264 8 N 5.226221 5.245212 3.687498 2.853862 3.673734 9 N 2.616944 7.914026 4.778822 4.225539 4.233822 10 N 9.345839 15.102485 11.640043 11.741509 11.628611 11 C 7.178456 4.984398 4.759632 4.546083 5.175613 12 C 5.482815 5.247678 4.936577 2.999087 3.749508 13 C 4.163252 5.732111 3.005832 2.343019 3.202971 14 C 3.334667 4.910086 2.856542 1.415468 1.953297 15 C 4.636511 3.625327 2.369092 2.459777 2.580755 16 C 5.206870 2.353189 3.636401 2.770728 2.593311 17 C 6.539764 1.351376 4.101065 4.157269 3.932559 18 C 7.287976 2.374509 3.638679 5.055196 4.930814 19 C 6.886843 3.618848 2.376231 4.874239 4.910230 20 C 5.654133 4.083623 1.372609 3.763090 3.928533 21 C 2.818280 5.912708 2.893666 2.402614 2.651850 22 C 1.785760 6.871150 4.206541 2.884315 2.961334 23 C 1.688546 8.730534 6.629035 4.455870 4.378815 24 C 2.566182 8.872598 6.099531 4.918932 4.864137 25 C 3.988717 10.143255 7.108159 6.373246 6.294634 26 C 4.666595 11.236140 8.457824 7.312322 7.205659 27 C 6.045499 12.446270 9.481013 8.654417 8.539567 28 C 6.761342 12.674805 9.350759 9.156456 9.054731 29 C 6.319733 11.722460 8.152706 8.432304 8.354923 30 C 5.015813 10.433788 6.945726 7.050262 6.987826 31 C 8.179554 14.003263 10.595129 10.576620 10.467920 32 H 8.223828 5.197895 5.312573 5.557134 6.125370 33 H 4.917157 5.682687 5.547540 2.697883 3.434025 34 H 4.886380 2.570607 4.529358 2.404345 2.086012 35 H 8.320395 2.594633 4.547917 6.100181 5.923601 36 H 3.766895 6.177286 2.231511 3.379886 3.603417 37 H 2.419718 9.529971 7.695130 5.229836 5.118473 38 H 4.364604 11.245118 8.828058 7.143450 7.027498 39 H 6.726332 13.307958 10.502718 9.432560 9.304513 40 H 7.159863 12.088413 8.296548 9.070216 9.003544 41 H 4.978922 9.745504 6.014537 6.628554 6.594708 42 H 4.812655 6.180663 2.370257 3.301197 4.072629 43 H 3.743236 6.611814 3.921071 2.502410 3.436502 6 7 8 9 10 6 N 0.000000 7 N 2.277336 0.000000 8 N 2.196932 1.361356 0.000000 9 N 7.958864 6.876800 5.987209 0.000000 10 N 15.493596 14.276520 13.453557 7.606534 0.000000 11 C 1.360926 1.325032 2.081783 7.946196 15.438831 12 C 1.322660 2.218912 1.349965 6.754202 14.248807 13 C 3.601008 2.437674 1.443525 4.613709 12.021374 14 C 4.292225 3.360643 2.474158 3.783227 11.380610 15 C 4.292853 3.166537 2.859483 4.758575 12.218153 16 C 4.120474 3.634089 3.399357 5.753651 13.181042 17 C 4.698493 4.158256 4.330656 6.864006 14.111462 18 C 5.396071 4.330705 4.807543 7.142327 14.158170 19 C 5.492349 3.914136 4.412996 6.376253 13.286724 20 C 4.976580 3.304728 3.471907 5.180287 12.319308 21 C 5.727506 4.569091 3.759250 2.382596 9.940178 22 C 6.686548 5.784648 4.805118 1.344278 8.904472 23 C 8.383781 7.886568 6.724854 2.312827 7.762847 24 C 8.802339 7.943668 6.929336 1.343216 6.856668 25 C 10.218496 9.243519 8.285378 2.436436 5.391618 26 C 11.198465 10.393864 9.351231 3.716950 4.837332 27 C 12.518877 11.616724 10.620235 4.859244 3.517152 28 C 12.945498 11.818586 10.942490 5.064007 2.593505 29 C 12.114368 10.825801 10.052624 4.218605 3.508016 30 C 10.747561 9.507300 8.705513 2.834662 4.830032 31 C 14.344540 13.164918 12.319476 6.457330 1.168939 32 H 2.149764 2.098568 3.123535 8.887901 16.349791 33 H 2.153984 3.243282 2.132348 6.551547 13.944943 34 H 3.970287 4.051954 3.551299 5.913487 13.353376 35 H 6.156949 5.184543 5.787566 8.120723 14.957432 36 H 6.248083 4.737037 4.193595 2.554218 9.740217 37 H 9.094590 8.776048 7.558568 3.348621 7.692572 38 H 11.027780 10.438057 9.306409 4.071602 5.640459 39 H 13.305885 12.511593 11.465141 5.822128 3.502480 40 H 12.626421 11.185916 10.520927 4.858447 3.485046 41 H 10.170879 8.780137 8.088151 2.472978 5.647161 42 H 4.225978 2.511355 2.056333 4.695515 11.861565 43 H 4.008716 3.252956 2.080729 4.485777 11.701183 11 12 13 14 15 11 C 0.000000 12 C 2.086149 0.000000 13 C 3.466855 2.522062 0.000000 14 C 4.264470 3.233100 1.550902 0.000000 15 C 3.980645 3.630417 2.530339 1.562175 0.000000 16 C 4.012184 3.711102 3.522908 2.558810 1.396176 17 C 4.366326 4.636484 4.644763 3.831137 2.399815 18 C 4.723529 5.396978 5.026755 4.365554 2.805952 19 C 4.660157 5.309311 4.368969 3.853000 2.417967 20 C 4.288410 4.499874 3.128021 2.582857 1.394319 21 C 5.619441 4.621100 2.488333 1.476296 2.481803 22 C 6.766171 5.474974 3.507055 2.568262 3.711354 23 C 8.734153 7.096173 5.515123 4.730887 5.966056 24 C 8.942659 7.540660 5.585822 4.791835 5.886072 25 C 10.299218 8.959220 6.900939 6.158215 7.168098 26 C 11.393348 9.908876 8.000288 7.286558 8.374530 27 C 12.660589 11.233213 9.239829 8.549674 9.579997 28 C 12.943080 11.693875 9.523002 8.844962 9.745734 29 C 11.996885 10.907525 8.625369 7.946741 8.735740 30 C 10.655731 9.540834 7.286672 6.573438 7.400105 31 C 14.311928 13.096543 10.891847 10.236078 11.099626 32 H 1.081099 3.129323 4.453915 5.213804 4.718717 33 H 3.147087 1.079895 2.846630 3.352088 4.053798 34 H 4.220840 3.496828 3.756591 2.773308 2.170606 35 H 5.439234 6.312524 6.089217 5.452713 3.892163 36 H 5.910395 5.249655 2.933462 2.193438 2.702859 37 H 9.553750 7.803281 6.414014 5.677018 6.932586 38 H 11.350537 9.724889 8.023762 7.321041 8.495902 39 H 13.518490 12.006151 10.108587 9.432765 10.508370 40 H 12.401229 11.463087 9.097305 8.448450 9.113246 41 H 9.967954 9.018747 6.678116 5.970849 6.666105 42 H 3.761117 3.343579 1.088088 2.184651 2.834552 43 H 4.129644 2.784105 1.092465 2.156745 3.468631 16 17 18 19 20 16 C 0.000000 17 C 1.388110 0.000000 18 C 2.434606 1.395970 0.000000 19 C 2.784667 2.382600 1.380600 0.000000 20 C 2.396034 2.732276 2.385632 1.369953 0.000000 21 C 3.616991 4.776679 5.097907 4.365339 3.057992 22 C 4.639413 5.857554 6.299675 5.652415 4.392510 23 C 6.645200 7.912643 8.532584 8.016123 6.790201 24 C 6.753334 7.922356 8.324190 7.644461 6.446974 25 C 8.075190 9.174337 9.468109 8.718776 7.577139 26 C 9.199153 10.340951 10.727953 10.039934 8.884876 27 C 10.439858 11.531390 11.835770 11.097810 9.984965 28 C 10.691878 11.688828 11.830827 11.000330 9.959371 29 C 9.747277 10.675637 10.705456 9.812394 8.815992 30 C 8.410059 9.383202 9.473975 8.606602 7.555692 31 C 12.055895 13.014140 13.100491 12.245225 11.246648 32 H 4.646468 4.701681 4.882546 4.914390 4.816421 33 H 4.078965 5.163532 6.079126 6.032113 5.120073 34 H 1.082880 2.136396 3.403548 3.866464 3.392963 35 H 3.402271 2.142403 1.088951 2.176297 3.390577 36 H 3.990699 4.934304 4.953479 3.995939 2.746940 37 H 7.515964 8.796303 9.493332 9.038674 7.821838 38 H 9.223177 10.426644 10.945131 10.346342 9.158161 39 H 11.319959 12.438428 12.802698 12.103147 10.977591 40 H 10.168182 11.003069 10.899163 9.944335 9.032861 41 H 7.738922 8.638163 8.617546 7.686999 6.679758 42 H 4.034345 4.973184 5.055260 4.145875 2.924132 43 H 4.381175 5.598650 6.077597 5.438149 4.161307 21 22 23 24 25 21 C 0.000000 22 C 1.380512 0.000000 23 C 3.795307 2.431685 0.000000 24 C 3.531521 2.226797 1.403131 0.000000 25 C 4.807744 3.603861 2.544466 1.465275 0.000000 26 C 6.023235 4.726982 3.002767 2.502056 1.402942 27 C 7.224863 5.985870 4.387118 3.771139 2.423106 28 C 7.427771 6.336833 5.207247 4.263268 2.798133 29 C 6.485912 5.554962 4.963785 3.754711 2.422901 30 C 5.119456 4.171840 3.792931 2.478170 1.403207 31 C 8.804224 7.746350 6.605879 5.687886 4.222764 32 H 6.536921 7.739833 9.771510 9.931489 11.268197 33 H 4.641578 5.245493 6.547464 7.169342 8.607792 34 H 3.910321 4.704407 6.418773 6.747558 8.128825 35 H 6.150176 7.329630 9.537553 9.301509 10.401629 36 H 1.084844 2.084735 4.461906 3.870830 4.928788 37 H 4.841886 3.494992 1.081399 2.237253 2.929638 38 H 6.197240 4.834937 2.688742 2.737164 2.166095 39 H 8.157647 6.873117 5.038833 4.647153 3.406738 40 H 6.972416 6.200221 5.911974 4.624359 3.407108 41 H 4.494641 3.786950 4.072983 2.670625 2.149345 42 H 2.687085 3.815231 5.960346 5.788348 6.975758 43 H 2.776143 3.406463 5.042750 5.259078 6.570908 26 27 28 29 30 26 C 0.000000 27 C 1.384835 0.000000 28 C 2.411616 1.403303 0.000000 29 C 2.792210 2.431037 1.404112 0.000000 30 C 2.418429 2.792043 2.411534 1.384050 0.000000 31 C 3.713167 2.448518 1.424632 2.450610 3.713881 32 H 12.395768 13.646341 13.878624 12.886934 11.559749 33 H 9.441917 10.794145 11.371681 10.696503 9.331517 34 H 9.139077 10.431688 10.820909 9.988800 8.633632 35 H 11.665836 12.740282 12.687700 11.539553 10.349103 36 H 6.256075 7.332355 7.328778 6.237295 4.935962 37 H 2.861683 4.192677 5.248853 5.293256 4.310449 38 H 1.084636 2.130131 3.388097 3.876772 3.408133 39 H 2.147222 1.084041 2.158767 3.412503 3.876066 40 H 3.876445 3.412275 2.159198 1.084257 2.147256 41 H 3.397298 3.876170 3.398160 2.145466 1.084201 42 H 8.158982 9.311822 9.445657 8.448830 7.164631 43 H 7.551802 8.807640 9.197568 8.416569 7.095051 31 32 33 34 35 31 C 0.000000 32 H 15.233572 0.000000 33 H 12.784553 4.162438 0.000000 34 H 12.210193 4.938573 3.616517 0.000000 35 H 13.924361 5.415492 7.023750 4.273335 0.000000 36 H 8.643618 6.728467 5.440618 4.523256 5.953013 37 H 6.574042 10.608427 7.146858 7.184119 10.490578 38 H 4.576582 12.384284 9.153081 9.037775 11.907002 39 H 2.671013 14.524332 11.500429 11.244435 13.712612 40 H 2.673391 13.239915 11.338887 10.508762 11.679387 41 H 4.593052 10.824247 8.921841 8.076099 9.471778 42 H 10.765280 4.605429 3.832510 4.498363 6.079685 43 H 10.568759 5.159993 2.764967 4.417166 7.147608 36 37 38 39 40 36 H 0.000000 37 H 5.540238 0.000000 38 H 6.603433 2.178605 0.000000 39 H 8.332033 4.631359 2.453934 0.000000 40 H 6.566127 6.320747 4.960976 4.306401 0.000000 41 H 4.130290 4.801178 4.301439 4.960207 2.479184 42 H 2.718774 6.919551 8.313234 10.232749 8.808020 43 H 3.380877 5.849993 7.486935 9.613845 8.973176 41 42 43 41 H 0.000000 42 H 6.454056 0.000000 43 H 6.617724 1.780970 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): 0.3434143 0.0570407 0.0542887 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2808.6189709722 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 : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-127091.chk" B after Tr= -0.050056 0.024629 -0.013066 Rot= 0.999998 -0.000428 0.000097 0.001795 Ang= -0.21 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37023507. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 774. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3311 1783. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 774. Iteration 1 A^-1*A deviation from orthogonality is 2.15D-15 for 1701 219. Error on total polarization charges = 0.00951 SCF Done: E(RM06L) = -1754.61653299 A.U. after 18 cycles NFock= 18 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 0.000619025 -0.000338857 -0.000601866 2 9 0.000303293 0.000361911 0.000346219 3 9 0.000018630 -0.000043414 0.000460015 4 8 0.000450671 -0.000313333 0.000430627 5 1 -0.000551334 0.000003799 -0.000015512 6 7 0.000141242 0.000580899 0.000617643 7 7 0.000067483 -0.000553812 -0.000349223 8 7 -0.000308501 -0.000053871 0.001214201 9 7 0.000190798 -0.000034674 0.000234189 10 7 0.000044918 -0.000607021 0.000011297 11 6 -0.000090662 0.000298366 -0.000866826 12 6 -0.000023147 -0.000111029 -0.000348451 13 6 0.000161770 -0.000263267 -0.000401454 14 6 0.000281842 0.000738015 -0.000553276 15 6 0.000037540 -0.000442181 -0.000025256 16 6 -0.000207638 0.000148234 0.000259155 17 6 -0.000254284 -0.000427906 -0.000172081 18 6 0.000207829 0.000567699 0.000107140 19 6 -0.000173009 -0.001127220 -0.000044190 20 6 0.000035576 0.000532083 -0.000315783 21 6 -0.000232347 0.000007127 0.000237754 22 6 -0.000482094 0.000350487 -0.000059932 23 6 -0.000569266 0.000271623 0.000322453 24 6 0.000353466 -0.000079326 -0.000366717 25 6 0.000047665 -0.000224827 -0.000026697 26 6 -0.000080299 0.000357413 0.000190991 27 6 0.000100099 0.000091129 -0.000617070 28 6 -0.000022725 -0.000518063 0.000377111 29 6 0.000050432 -0.000365256 -0.000135072 30 6 -0.000129803 0.000151305 0.000331146 31 6 -0.000073737 0.001274862 -0.000178778 32 1 0.000079076 0.000103380 -0.000224529 33 1 -0.000059943 -0.000174641 0.000085322 34 1 0.000114382 -0.000184149 -0.000169909 35 1 -0.000025574 0.000090315 -0.000066017 36 1 -0.000036927 0.000227311 -0.000041437 37 1 -0.000058263 -0.000073089 0.000147444 38 1 0.000064062 -0.000249394 -0.000088306 39 1 -0.000024668 -0.000102776 0.000172564 40 1 -0.000043173 0.000214127 0.000085691 41 1 0.000041267 0.000032613 -0.000154232 42 1 -0.000076344 0.000105378 0.000073143 43 1 0.000112670 -0.000219972 0.000118509 ------------------------------------------------------------------- Cartesian Forces: Max 0.001274862 RMS 0.000341799 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001271084 RMS 0.000219479 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= -9.52D-05 DEPred=-1.29D-04 R= 7.37D-01 TightC=F SS= 1.41D+00 RLast= 1.24D-01 DXNew= 3.9030D-01 3.7350D-01 Trust test= 7.37D-01 RLast= 1.24D-01 DXMaxT set to 3.73D-01 ITU= 1 0 -1 1 0 Eigenvalues --- 0.00284 0.00937 0.01092 0.01164 0.01199 Eigenvalues --- 0.01378 0.01440 0.01532 0.01572 0.01679 Eigenvalues --- 0.01753 0.01800 0.01828 0.01871 0.02007 Eigenvalues --- 0.02044 0.02050 0.02122 0.02129 0.02137 Eigenvalues --- 0.02165 0.02172 0.02172 0.02179 0.02199 Eigenvalues --- 0.02209 0.02212 0.02225 0.02258 0.02278 Eigenvalues --- 0.02318 0.02363 0.02442 0.02458 0.02496 Eigenvalues --- 0.02644 0.04040 0.04457 0.05490 0.06576 Eigenvalues --- 0.07094 0.07546 0.09306 0.12473 0.13088 Eigenvalues --- 0.15986 0.15993 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16002 0.16005 0.16006 0.16132 Eigenvalues --- 0.16278 0.17182 0.18956 0.22003 0.22118 Eigenvalues --- 0.22459 0.22976 0.23476 0.23540 0.23661 Eigenvalues --- 0.23756 0.24042 0.24809 0.24877 0.24933 Eigenvalues --- 0.24985 0.24996 0.24999 0.25033 0.25618 Eigenvalues --- 0.26365 0.26591 0.27380 0.27751 0.34104 Eigenvalues --- 0.34233 0.34694 0.34780 0.34837 0.35038 Eigenvalues --- 0.35138 0.35153 0.35178 0.35298 0.35413 Eigenvalues --- 0.35586 0.35628 0.35910 0.36261 0.38197 Eigenvalues --- 0.39531 0.41350 0.41408 0.41687 0.42286 Eigenvalues --- 0.43404 0.44156 0.44736 0.45151 0.45358 Eigenvalues --- 0.46017 0.46449 0.46668 0.46706 0.48435 Eigenvalues --- 0.48862 0.49067 0.50741 0.51220 0.51605 Eigenvalues --- 0.53183 0.53387 0.53766 0.54965 0.56335 Eigenvalues --- 0.58432 0.62359 1.22449 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 5 4 RFO step: Lambda=-8.24649435D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.66399 0.33601 Iteration 1 RMS(Cart)= 0.01380492 RMS(Int)= 0.00008127 Iteration 2 RMS(Cart)= 0.00012251 RMS(Int)= 0.00000361 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000361 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.37460 0.00025 -0.00003 0.00061 0.00057 3.37517 R2 3.19089 0.00050 -0.00024 0.00118 0.00094 3.19183 R3 2.55373 -0.00058 -0.00002 -0.00048 -0.00050 2.55323 R4 2.59386 0.00029 -0.00064 0.00166 0.00102 2.59488 R5 1.82628 0.00054 -0.00050 0.00149 0.00099 1.82727 R6 2.67485 0.00029 0.00011 0.00014 0.00025 2.67510 R7 2.57178 -0.00016 0.00021 -0.00059 -0.00038 2.57140 R8 2.49947 0.00014 -0.00003 0.00025 0.00022 2.49969 R9 2.57259 0.00058 0.00001 0.00066 0.00067 2.57326 R10 2.50395 -0.00002 -0.00009 0.00018 0.00008 2.50403 R11 2.55106 0.00009 -0.00004 0.00013 0.00009 2.55116 R12 2.72787 -0.00019 0.00004 -0.00030 -0.00026 2.72760 R13 2.54032 -0.00016 -0.00027 0.00037 0.00010 2.54042 R14 2.53831 -0.00031 0.00030 -0.00096 -0.00066 2.53765 R15 2.20897 -0.00021 0.00007 -0.00022 -0.00015 2.20882 R16 2.04298 0.00026 -0.00037 0.00110 0.00073 2.04371 R17 2.04071 0.00020 -0.00041 0.00105 0.00065 2.04135 R18 2.93078 -0.00003 -0.00020 0.00035 0.00015 2.93093 R19 2.05619 0.00009 -0.00051 0.00115 0.00065 2.05684 R20 2.06446 0.00026 -0.00039 0.00112 0.00074 2.06520 R21 2.95208 -0.00055 0.00142 -0.00366 -0.00224 2.94984 R22 2.78979 0.00004 -0.00037 0.00092 0.00055 2.79034 R23 2.63839 -0.00002 -0.00025 0.00046 0.00021 2.63860 R24 2.63488 -0.00014 0.00098 -0.00184 -0.00087 2.63401 R25 2.62315 0.00005 -0.00007 0.00021 0.00014 2.62329 R26 2.04635 0.00018 -0.00026 0.00079 0.00053 2.04688 R27 2.63800 0.00015 0.00035 -0.00050 -0.00016 2.63785 R28 2.60896 -0.00054 -0.00022 -0.00013 -0.00035 2.60860 R29 2.05782 0.00010 -0.00029 0.00071 0.00042 2.05824 R30 2.58884 -0.00047 -0.00016 -0.00018 -0.00034 2.58850 R31 2.60879 -0.00037 -0.00005 -0.00038 -0.00042 2.60837 R32 2.05006 0.00022 -0.00040 0.00092 0.00052 2.05058 R33 2.65153 -0.00015 -0.00014 0.00013 -0.00001 2.65153 R34 2.04355 0.00015 -0.00034 0.00086 0.00052 2.04406 R35 2.76897 -0.00001 0.00008 -0.00018 -0.00010 2.76887 R36 2.65118 -0.00014 0.00011 -0.00038 -0.00027 2.65091 R37 2.65168 0.00013 0.00017 -0.00014 0.00003 2.65171 R38 2.61696 -0.00015 -0.00012 0.00005 -0.00008 2.61688 R39 2.04967 0.00027 -0.00042 0.00120 0.00078 2.05044 R40 2.65186 0.00010 0.00014 -0.00014 0.00001 2.65186 R41 2.04854 0.00020 -0.00036 0.00097 0.00061 2.04915 R42 2.65339 -0.00011 0.00008 -0.00028 -0.00020 2.65319 R43 2.69216 0.00007 -0.00023 0.00052 0.00029 2.69245 R44 2.61548 -0.00013 -0.00016 0.00014 -0.00002 2.61545 R45 2.04895 0.00023 -0.00033 0.00095 0.00063 2.04958 R46 2.04884 0.00014 -0.00035 0.00086 0.00051 2.04935 A1 1.54973 -0.00030 -0.00013 -0.00028 -0.00038 1.54935 A2 1.89744 -0.00020 0.00066 -0.00188 -0.00122 1.89622 A3 1.78080 0.00069 -0.00032 0.00224 0.00192 1.78272 A4 1.77308 0.00071 -0.00046 0.00278 0.00232 1.77540 A5 1.91719 -0.00052 0.00033 -0.00176 -0.00143 1.91576 A6 2.10620 -0.00003 -0.00021 0.00033 0.00013 2.10633 A7 2.25210 0.00056 -0.00011 0.00141 0.00130 2.25340 A8 1.95312 -0.00009 -0.00034 0.00031 -0.00001 1.95311 A9 2.02379 -0.00077 0.00046 -0.00300 -0.00254 2.02125 A10 2.14592 0.00037 -0.00019 0.00138 0.00119 2.14710 A11 2.11345 0.00039 -0.00028 0.00163 0.00134 2.11479 A12 1.92980 -0.00011 -0.00002 -0.00026 -0.00028 1.92952 A13 2.21870 0.00005 0.00014 -0.00013 0.00001 2.21871 A14 2.13468 0.00007 -0.00013 0.00040 0.00027 2.13495 A15 1.94397 -0.00007 -0.00042 0.00068 0.00026 1.94424 A16 1.88163 -0.00002 0.00027 -0.00129 -0.00102 1.88061 A17 1.91092 0.00010 0.00010 0.00090 0.00100 1.91192 A18 1.92906 -0.00011 0.00032 -0.00179 -0.00147 1.92759 A19 1.88670 0.00006 0.00014 0.00044 0.00058 1.88729 A20 1.91151 0.00003 -0.00043 0.00110 0.00068 1.91219 A21 1.81954 -0.00003 -0.00094 0.00224 0.00130 1.82084 A22 1.94258 0.00021 -0.00061 0.00128 0.00067 1.94325 A23 1.96096 -0.00014 -0.00111 0.00081 -0.00030 1.96066 A24 1.89791 -0.00001 0.00109 -0.00209 -0.00099 1.89691 A25 1.92938 0.00026 0.00044 0.00008 0.00052 1.92990 A26 1.91110 -0.00026 0.00110 -0.00220 -0.00110 1.90999 A27 2.08825 0.00053 -0.00149 0.00314 0.00166 2.08990 A28 2.12339 -0.00068 0.00182 -0.00398 -0.00215 2.12124 A29 2.06522 0.00015 -0.00021 0.00061 0.00040 2.06562 A30 2.07806 -0.00019 0.00048 -0.00116 -0.00069 2.07737 A31 2.12433 0.00017 -0.00049 0.00113 0.00063 2.12496 A32 2.07969 0.00001 0.00007 -0.00019 -0.00012 2.07957 A33 2.06648 0.00008 -0.00010 0.00030 0.00020 2.06667 A34 2.08733 -0.00010 0.00032 -0.00086 -0.00055 2.08678 A35 2.12870 0.00002 -0.00022 0.00062 0.00040 2.12910 A36 2.06313 -0.00022 -0.00022 -0.00005 -0.00027 2.06286 A37 2.06995 0.00016 0.00009 0.00025 0.00033 2.07029 A38 2.14944 0.00006 0.00014 -0.00020 -0.00006 2.14938 A39 2.09961 0.00047 0.00064 -0.00044 0.00020 2.09981 A40 2.05577 -0.00021 0.00149 -0.00284 -0.00134 2.05442 A41 2.09600 0.00044 -0.00095 0.00232 0.00136 2.09737 A42 2.12968 -0.00023 -0.00048 0.00049 0.00001 2.12969 A43 2.23440 -0.00037 -0.00064 0.00004 -0.00060 2.23380 A44 2.04226 0.00013 0.00068 -0.00067 0.00000 2.04227 A45 2.00623 0.00024 -0.00005 0.00069 0.00063 2.00686 A46 1.96689 0.00022 0.00035 -0.00019 0.00018 1.96707 A47 2.18660 -0.00031 -0.00060 0.00041 -0.00019 2.18641 A48 2.12836 0.00009 0.00010 -0.00011 -0.00001 2.12835 A49 1.95255 -0.00002 0.00009 -0.00020 -0.00008 1.95248 A50 2.09706 0.00010 -0.00030 0.00087 0.00058 2.09764 A51 2.23350 -0.00008 0.00022 -0.00072 -0.00049 2.23301 A52 2.00220 0.00020 0.00006 0.00026 0.00034 2.00254 A53 2.09933 -0.00020 0.00007 -0.00055 -0.00048 2.09885 A54 2.18166 0.00000 -0.00015 0.00029 0.00014 2.18179 A55 2.11967 0.00008 -0.00033 0.00079 0.00045 2.12012 A56 2.08577 -0.00003 0.00020 -0.00043 -0.00023 2.08554 A57 2.07774 -0.00005 0.00014 -0.00036 -0.00022 2.07752 A58 2.10710 -0.00002 -0.00009 0.00010 0.00001 2.10711 A59 2.10414 -0.00005 0.00015 -0.00044 -0.00029 2.10385 A60 2.07194 0.00007 -0.00006 0.00034 0.00028 2.07222 A61 2.09010 0.00012 -0.00015 0.00057 0.00042 2.09052 A62 2.10073 -0.00003 -0.00015 0.00023 0.00008 2.10081 A63 2.09236 -0.00010 0.00030 -0.00079 -0.00050 2.09186 A64 2.09403 -0.00014 0.00033 -0.00092 -0.00058 2.09345 A65 2.09359 0.00035 -0.00004 0.00084 0.00080 2.09440 A66 2.09556 -0.00021 -0.00029 0.00007 -0.00022 2.09534 A67 2.08995 0.00005 -0.00026 0.00060 0.00034 2.09028 A68 2.09158 -0.00008 0.00031 -0.00081 -0.00050 2.09108 A69 2.10166 0.00003 -0.00005 0.00021 0.00016 2.10182 A70 2.10745 0.00003 0.00003 0.00001 0.00004 2.10750 A71 2.07697 -0.00010 0.00023 -0.00072 -0.00049 2.07647 A72 2.09877 0.00007 -0.00026 0.00071 0.00045 2.09922 A73 3.15584 -0.00127 -0.00742 -0.02619 -0.03361 3.12223 A74 3.14239 -0.00004 -0.00045 -0.00040 -0.00085 3.14154 D1 -0.02002 0.00025 0.00700 -0.00488 0.00212 -0.01790 D2 3.06673 0.00012 0.00419 -0.00257 0.00162 3.06835 D3 0.01093 -0.00025 -0.00731 0.00555 -0.00177 0.00917 D4 3.14105 -0.00008 -0.00184 0.00072 -0.00112 3.13992 D5 -2.99111 0.00007 -0.00211 0.00559 0.00348 -2.98763 D6 -0.94809 0.00013 -0.00165 0.00502 0.00338 -0.94472 D7 1.20232 -0.00016 -0.00148 0.00369 0.00221 1.20454 D8 0.00163 0.00012 0.00205 -0.00150 0.00056 0.00219 D9 3.13505 -0.00001 0.00036 -0.00092 -0.00056 3.13448 D10 -0.01022 -0.00011 -0.00188 0.00124 -0.00064 -0.01086 D11 3.13503 -0.00006 0.00035 -0.00156 -0.00121 3.13382 D12 -0.01324 0.00001 0.00004 -0.00022 -0.00018 -0.01342 D13 -3.03340 -0.00004 -0.00002 -0.00021 -0.00023 -3.03364 D14 0.00721 -0.00008 -0.00133 0.00109 -0.00024 0.00698 D15 -3.12637 0.00005 0.00033 0.00053 0.00086 -3.12551 D16 0.01561 0.00006 0.00125 -0.00072 0.00053 0.01614 D17 -3.12943 0.00001 -0.00085 0.00192 0.00107 -3.12836 D18 3.02268 0.00005 0.00131 -0.00086 0.00045 3.02313 D19 -0.12237 0.00000 -0.00079 0.00178 0.00099 -0.12137 D20 1.72773 -0.00013 0.00041 -0.00290 -0.00250 1.72524 D21 -0.39144 0.00005 0.00009 -0.00026 -0.00017 -0.39160 D22 -2.46973 -0.00003 0.00039 -0.00134 -0.00095 -2.47068 D23 -1.26665 -0.00010 0.00030 -0.00262 -0.00233 -1.26897 D24 2.89737 0.00008 -0.00002 0.00002 0.00000 2.89737 D25 0.81907 0.00000 0.00028 -0.00106 -0.00078 0.81829 D26 0.02365 -0.00018 -0.00463 0.00276 -0.00187 0.02178 D27 -3.06518 -0.00005 -0.00190 0.00053 -0.00138 -3.06656 D28 -0.01554 -0.00001 -0.00104 0.00156 0.00052 -0.01502 D29 3.12908 0.00006 0.00085 0.00055 0.00140 3.13048 D30 1.17317 0.00028 0.01234 0.00319 0.01552 1.18870 D31 -0.90054 0.00006 0.01302 0.00151 0.01453 -0.88601 D32 -2.99906 0.00023 0.01070 0.00550 0.01620 -2.98286 D33 -3.01870 0.00014 0.01262 0.00081 0.01343 -3.00527 D34 1.19077 -0.00007 0.01330 -0.00086 0.01244 1.20321 D35 -0.90775 0.00010 0.01098 0.00313 0.01410 -0.89364 D36 -0.92687 0.00015 0.01237 0.00137 0.01374 -0.91313 D37 -3.00058 -0.00006 0.01305 -0.00030 0.01275 -2.98783 D38 1.18408 0.00011 0.01073 0.00369 0.01442 1.19850 D39 -0.07670 -0.00022 -0.00249 0.00192 -0.00057 -0.07726 D40 -3.09567 -0.00027 -0.00369 0.00402 0.00033 -3.09534 D41 1.91802 -0.00016 -0.00332 0.00411 0.00079 1.91881 D42 -1.10095 -0.00021 -0.00452 0.00621 0.00169 -1.09927 D43 -2.25537 -0.00000 -0.00143 0.00158 0.00014 -2.25522 D44 1.00885 -0.00006 -0.00263 0.00368 0.00104 1.00989 D45 0.20906 0.00001 0.00013 -0.00013 0.00001 0.20907 D46 -2.95996 0.00004 -0.00075 0.00251 0.00176 -2.95820 D47 -1.81556 -0.00003 0.00171 -0.00346 -0.00175 -1.81731 D48 1.29861 -0.00001 0.00082 -0.00082 -0.00000 1.29860 D49 2.37702 -0.00001 -0.00063 0.00048 -0.00015 2.37687 D50 -0.79200 0.00001 -0.00151 0.00312 0.00160 -0.79039 D51 -3.04172 0.00007 -0.00141 0.00330 0.00189 -3.03983 D52 0.04884 -0.00008 -0.00005 -0.00189 -0.00195 0.04690 D53 -0.01868 0.00005 -0.00010 0.00094 0.00084 -0.01784 D54 3.07188 -0.00009 0.00125 -0.00425 -0.00300 3.06889 D55 -0.00915 -0.00017 0.00014 -0.00225 -0.00210 -0.01125 D56 3.06913 0.00004 0.00125 -0.00268 -0.00144 3.06769 D57 -3.02968 -0.00024 -0.00096 -0.00035 -0.00131 -3.03099 D58 0.04860 -0.00004 0.00015 -0.00079 -0.00064 0.04795 D59 -3.13754 -0.00008 -0.00019 -0.00140 -0.00159 -3.13914 D60 -0.03591 -0.00002 -0.00012 0.00009 -0.00002 -0.03594 D61 0.05376 0.00006 -0.00149 0.00361 0.00211 0.05587 D62 -3.12780 0.00012 -0.00142 0.00510 0.00369 -3.12411 D63 -3.12094 0.00002 0.00034 0.00025 0.00059 -3.12036 D64 0.05831 0.00005 0.00032 0.00028 0.00060 0.05891 D65 0.06108 -0.00005 0.00027 -0.00129 -0.00102 0.06006 D66 -3.04285 -0.00002 0.00025 -0.00126 -0.00101 -3.04386 D67 -0.03106 0.00006 -0.00022 0.00145 0.00122 -0.02983 D68 3.07104 0.00004 -0.00020 0.00142 0.00122 3.07226 D69 3.05348 0.00017 0.00123 -0.00105 0.00018 3.05366 D70 -0.02338 -0.00002 0.00001 -0.00042 -0.00040 -0.02378 D71 0.03326 0.00008 0.00142 -0.00064 0.00077 0.03403 D72 3.11522 -0.00005 -0.00163 0.00186 0.00023 3.11545 D73 -3.08138 0.00005 0.00228 -0.00322 -0.00094 -3.08233 D74 0.00058 -0.00008 -0.00077 -0.00071 -0.00149 -0.00091 D75 -0.00006 0.00020 0.00654 -0.00540 0.00114 0.00108 D76 3.13834 0.00013 0.00454 -0.00433 0.00021 3.13855 D77 -3.12906 0.00002 0.00054 -0.00011 0.00043 -3.12864 D78 0.00934 -0.00005 -0.00146 0.00096 -0.00050 0.00884 D79 -3.10471 -0.00000 -0.00195 0.00398 0.00202 -3.10268 D80 0.03400 0.00001 -0.00188 0.00414 0.00226 0.03626 D81 0.04024 0.00007 0.00015 0.00286 0.00300 0.04324 D82 -3.10424 0.00008 0.00022 0.00302 0.00324 -3.10100 D83 3.13999 0.00001 -0.00012 0.00045 0.00033 3.14032 D84 0.00232 0.00002 -0.00014 0.00071 0.00057 0.00289 D85 0.00127 -0.00000 -0.00019 0.00028 0.00010 0.00137 D86 -3.13640 0.00001 -0.00021 0.00055 0.00034 -3.13606 D87 -3.14007 -0.00001 0.00005 -0.00038 -0.00033 -3.14040 D88 0.00186 -0.00001 -0.00001 -0.00033 -0.00034 0.00152 D89 -0.00130 -0.00000 0.00012 -0.00022 -0.00010 -0.00140 D90 3.14064 -0.00000 0.00006 -0.00017 -0.00011 3.14053 D91 -0.00047 0.00000 0.00008 -0.00013 -0.00005 -0.00052 D92 -3.14063 0.00000 0.00005 0.00003 0.00008 -3.14056 D93 3.13727 -0.00001 0.00011 -0.00040 -0.00028 3.13698 D94 -0.00289 -0.00000 0.00008 -0.00024 -0.00016 -0.00306 D95 -0.00032 0.00000 0.00009 -0.00009 -0.00000 -0.00032 D96 -3.14071 0.00000 0.00007 -0.00007 0.00000 -3.14070 D97 3.13985 -0.00000 0.00012 -0.00025 -0.00012 3.13973 D98 -0.00054 -0.00000 0.00011 -0.00023 -0.00012 -0.00066 D99 0.00029 -0.00001 -0.00016 0.00016 -0.00000 0.00029 D100 -3.14122 -0.00000 -0.00001 0.00002 0.00001 -3.14122 D101 3.14068 -0.00001 -0.00014 0.00014 -0.00000 3.14067 D102 -0.00084 0.00000 0.00000 0.00000 0.00000 -0.00083 D103 0.00053 0.00000 0.00005 -0.00000 0.00005 0.00058 D104 -3.14142 0.00001 0.00011 -0.00005 0.00007 -3.14135 D105 -3.14115 -0.00000 -0.00009 0.00013 0.00004 -3.14110 D106 0.00010 0.00000 -0.00003 0.00009 0.00006 0.00015 Item Value Threshold Converged? Maximum Force 0.001271 0.000002 NO RMS Force 0.000219 0.000001 NO Maximum Displacement 0.082264 0.000006 NO RMS Displacement 0.013799 0.000004 NO Predicted change in Energy=-4.136162D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.180922 5.354475 7.778921 2 9 0 0.028756 7.362506 1.076431 3 9 0 2.837632 10.160626 4.818205 4 8 0 2.571868 5.931644 5.050865 5 1 0 1.622878 5.746149 5.051895 6 7 0 4.950258 6.179999 1.648049 7 7 0 4.793532 8.223640 2.636166 8 7 0 4.641209 7.228843 3.553462 9 7 0 1.772018 7.735268 8.786607 10 7 0 0.079588 9.085253 16.084062 11 6 0 4.979692 7.534355 1.519897 12 6 0 4.726114 6.027840 2.942787 13 6 0 4.278464 7.533401 4.916922 14 6 0 2.759662 7.330705 5.157123 15 6 0 1.971470 8.095519 4.047844 16 6 0 1.285352 7.378088 3.065931 17 6 0 0.691974 8.068797 2.018132 18 6 0 0.724274 9.462041 1.938574 19 6 0 1.431392 10.154029 2.901216 20 6 0 2.050046 9.481424 3.921583 21 6 0 2.370174 7.850085 6.483339 22 6 0 2.088351 7.131723 7.627772 23 6 0 1.814340 5.511372 9.420220 24 6 0 1.627831 6.852480 9.788200 25 6 0 1.295901 7.315352 11.138183 26 6 0 1.184678 6.420359 12.212643 27 6 0 0.871650 6.874931 13.482696 28 6 0 0.663407 8.245464 13.700732 29 6 0 0.773322 9.149741 12.632353 30 6 0 1.086717 8.683843 11.367328 31 6 0 0.342178 8.718470 15.005756 32 1 0 5.151743 8.033409 0.575994 33 1 0 4.621388 5.097317 3.481371 34 1 0 1.246693 6.295642 3.073288 35 1 0 0.163289 9.952360 1.144107 36 1 0 2.315359 8.928178 6.593773 37 1 0 1.738894 4.633056 10.047024 38 1 0 1.346451 5.357764 12.064159 39 1 0 0.788095 6.178029 14.309252 40 1 0 0.612270 10.208576 12.803422 41 1 0 1.173928 9.374991 10.536193 42 1 0 4.559684 8.566571 5.112254 43 1 0 4.821556 6.871681 5.596267 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.320340 0.000000 3 F 5.682974 5.451618 0.000000 4 O 2.815714 4.930610 4.243708 0.000000 5 H 2.810959 4.578008 4.584523 0.966949 0.000000 6 N 6.777780 5.093747 5.509853 4.159036 4.779734 7 N 6.442496 5.086985 3.512657 4.002475 4.693267 8 N 5.236484 5.237201 3.667127 2.864807 3.681577 9 N 2.617405 7.913579 4.771383 4.224758 4.234018 10 N 9.343966 15.106272 11.648295 11.742579 11.629277 11 C 7.194467 4.973727 4.729118 4.564431 5.190461 12 C 5.506324 5.227790 4.915636 3.015630 3.762680 13 C 4.163945 5.730498 2.998009 2.344363 3.203845 14 C 3.333804 4.910286 2.851210 1.415602 1.952989 15 C 4.634450 3.625017 2.368198 2.459448 2.578599 16 C 5.206662 2.353166 3.636283 2.772596 2.592528 17 C 6.539969 1.351114 4.101220 4.159194 3.932556 18 C 7.287220 2.373834 3.639585 5.056052 4.930326 19 C 6.884004 3.617987 2.377478 4.873419 4.908308 20 C 5.650477 4.082930 1.373149 3.761451 3.925857 21 C 2.818230 5.912244 2.886137 2.402723 2.652174 22 C 1.786065 6.871337 4.198731 2.883475 2.961693 23 C 1.689042 8.731198 6.621271 4.454406 4.378817 24 C 2.566541 8.871984 6.091658 4.917468 4.863803 25 C 3.989103 10.141339 7.100327 6.371670 6.293823 26 C 4.667602 11.235615 8.449826 7.311238 7.205754 27 C 6.046407 12.444422 9.472818 8.653110 8.539139 28 C 6.762287 12.671046 9.343146 9.155118 9.053703 29 C 6.319904 11.716993 8.145192 8.430295 8.352815 30 C 5.015840 10.429180 6.938126 7.048261 6.985858 31 C 8.180746 13.998678 10.587412 10.575338 10.466816 32 H 8.239212 5.190910 5.279822 5.576527 6.141510 33 H 4.948832 5.657481 5.532270 2.712922 3.446533 34 H 4.888922 2.570799 4.529230 2.408193 2.087664 35 H 8.320585 2.594229 4.549118 6.101653 5.923970 36 H 3.767493 6.174217 2.223587 3.380175 3.603086 37 H 2.420770 9.531318 7.687770 5.228936 5.118960 38 H 4.365733 11.246577 8.820145 7.142638 7.028450 39 H 6.727811 13.307409 10.494839 9.431875 9.304947 40 H 7.160208 12.081512 8.289645 9.068313 9.001153 41 H 4.978066 9.739026 6.006706 6.625685 6.591478 42 H 4.804912 6.186029 2.364940 3.301216 4.072254 43 H 3.746844 6.606115 3.918992 2.498445 3.434342 6 7 8 9 10 6 N 0.000000 7 N 2.275392 0.000000 8 N 2.196858 1.361710 0.000000 9 N 7.967376 6.869932 5.989535 0.000000 10 N 15.510075 14.276189 13.463677 7.611809 0.000000 11 C 1.360724 1.325075 2.084057 7.945728 15.444456 12 C 1.322778 2.218129 1.350015 6.766994 14.269937 13 C 3.601186 2.437945 1.443386 4.614919 12.030953 14 C 4.293768 3.359938 2.474334 3.783155 11.386801 15 C 4.278015 3.158050 2.850096 4.756620 12.224129 16 C 4.108205 3.634141 3.394369 5.752439 13.184841 17 C 4.673061 4.150749 4.319632 6.862214 14.115898 18 C 5.358652 4.310351 4.789303 7.139682 14.165184 19 C 5.453967 3.885953 4.391476 6.372147 13.295003 20 C 4.947686 3.280401 3.453080 5.176370 12.327431 21 C 5.729402 4.562121 3.758686 2.382439 9.947176 22 C 6.697267 5.781558 4.809004 1.344332 8.908437 23 C 8.407597 7.890207 6.734965 2.312784 7.758143 24 C 8.817756 7.940613 6.934988 1.342868 6.857129 25 C 10.232595 9.238111 8.290149 2.435761 5.392002 26 C 11.218201 10.391562 9.358562 3.716407 4.828123 27 C 12.537020 11.612381 10.626595 4.858405 3.504282 28 C 12.958025 11.810294 10.946393 5.063393 2.593521 29 C 12.121101 10.814042 10.053689 4.217569 3.521324 30 C 10.754561 9.496602 8.706776 2.833647 4.839734 31 C 14.356413 13.155462 12.322975 6.456698 1.168857 32 H 2.150588 2.099717 3.126226 8.884007 16.350331 33 H 2.154397 3.243131 2.132837 6.574437 13.977103 34 H 3.970023 4.060581 3.553051 5.915276 13.357556 35 H 6.115532 5.162737 5.768388 8.118577 14.965331 36 H 6.241424 4.722327 4.188175 2.554755 9.751356 37 H 9.124071 8.783161 7.571518 3.348652 7.682525 38 H 11.052550 10.439477 9.316026 4.071362 5.626610 39 H 13.327778 12.509555 11.473348 5.821744 3.479064 40 H 12.628932 11.171214 10.520120 4.857682 3.508306 41 H 10.171910 8.765704 8.086194 2.471327 5.662189 42 H 4.224807 2.510637 2.055723 4.686471 11.862583 43 H 4.010413 3.254347 2.081620 4.497080 11.720922 11 12 13 14 15 11 C 0.000000 12 C 2.087703 0.000000 13 C 3.468645 2.522759 0.000000 14 C 4.266078 3.235378 1.550981 0.000000 15 C 3.969234 3.617251 2.528536 1.560989 0.000000 16 C 4.007840 3.698267 3.522643 2.559086 1.396287 17 C 4.349527 4.614626 4.642472 3.830584 2.399490 18 C 4.690399 5.368137 5.022199 4.363995 2.805691 19 C 4.621813 5.280374 4.363093 3.850269 2.417416 20 C 4.259342 4.477345 3.122714 2.579865 1.393860 21 C 5.616495 4.626719 2.489080 1.476585 2.480088 22 C 6.769645 5.488664 3.508083 2.567948 3.709238 23 C 8.747972 7.120555 5.517264 4.730497 5.963634 24 C 8.947891 7.559039 5.587384 4.791306 5.883445 25 C 10.301927 8.977113 6.902703 6.157590 7.165051 26 C 11.400786 9.931066 8.002370 7.286266 8.371926 27 C 12.665678 11.254516 9.241886 8.549122 9.576840 28 C 12.942516 11.711397 9.525282 8.844452 9.742267 29 C 11.991233 10.920554 8.627076 7.945659 8.731594 30 C 10.651219 9.553662 7.288244 6.572395 7.396199 31 C 14.310033 13.113871 10.894187 10.235511 11.095878 32 H 1.081485 3.131322 4.456039 5.215610 4.708687 33 H 3.148796 1.080238 2.848317 3.355919 4.041308 34 H 4.228796 3.492151 3.758014 2.775391 2.171317 35 H 5.402379 6.281439 6.084420 5.451470 3.892180 36 H 5.897934 5.249133 2.934453 2.193921 2.700618 37 H 9.572470 7.831927 6.417114 5.677183 6.930577 38 H 11.363074 9.750413 8.025777 7.320984 8.493955 39 H 13.526887 12.030256 10.111160 9.432772 10.505885 40 H 12.391277 11.473203 9.099144 8.447444 9.108928 41 H 9.958181 9.026697 6.678758 5.968924 6.661216 42 H 3.761237 3.343567 1.088430 2.183909 2.837906 43 H 4.132909 2.786060 1.092854 2.157535 3.466754 16 17 18 19 20 16 C 0.000000 17 C 1.388185 0.000000 18 C 2.434872 1.395887 0.000000 19 C 2.784655 2.382177 1.380414 0.000000 20 C 2.396021 2.731849 2.385450 1.369774 0.000000 21 C 3.616392 4.775171 5.095319 4.361316 3.053906 22 C 4.638523 5.856282 6.297465 5.648563 4.388439 23 C 6.643903 7.911449 8.530595 8.012385 6.786153 24 C 6.751478 7.920177 8.321229 7.639985 6.442578 25 C 8.072503 9.171027 9.464029 8.713442 7.572313 26 C 9.197267 10.338673 10.724752 10.035130 8.880352 27 C 10.437112 11.527958 11.831383 11.092048 9.979845 28 C 10.688225 11.683971 11.825064 10.993724 9.954000 29 C 9.742554 10.669430 10.698450 9.804931 8.810082 30 C 8.405810 9.377716 9.467754 8.599727 7.550050 31 C 12.051789 13.008567 13.093897 12.237938 11.240899 32 H 4.645235 4.687276 4.847689 4.872853 4.786464 33 H 4.062468 5.139169 6.051325 6.006912 5.101566 34 H 1.083161 2.136620 3.403907 3.866635 3.393256 35 H 3.402838 2.142717 1.089171 2.176278 3.390576 36 H 3.988654 4.930558 4.948479 3.989873 2.741728 37 H 7.515089 8.795650 9.491866 9.035390 7.818217 38 H 9.222448 10.425963 10.943476 10.342674 9.154298 39 H 11.318112 12.436071 12.799315 12.098169 10.973085 40 H 10.162845 10.995794 10.891041 9.936177 9.026794 41 H 7.733360 8.631094 8.609810 7.678936 6.673228 42 H 4.039948 4.978006 5.058110 4.146676 2.924540 43 H 4.377646 5.593709 6.072594 5.434180 4.158917 21 22 23 24 25 21 C 0.000000 22 C 1.380288 0.000000 23 C 3.795234 2.431766 0.000000 24 C 3.531062 2.226545 1.403127 0.000000 25 C 4.807034 3.603426 2.544508 1.465224 0.000000 26 C 6.022827 4.726913 3.003391 2.502206 1.402800 27 C 7.224092 5.985519 4.387672 3.771155 2.422953 28 C 7.426988 6.336539 5.207945 4.263616 2.798538 29 C 6.484552 5.554054 4.963793 3.754570 2.422935 30 C 5.118180 4.170926 3.792788 2.477971 1.403223 31 C 8.803321 7.746066 6.606887 5.688384 4.223322 32 H 6.532033 7.741123 9.783622 9.933645 11.266897 33 H 4.653763 5.267611 6.581860 7.198477 8.637437 34 H 3.912409 4.706458 6.420346 6.748731 8.129253 35 H 6.147950 7.328013 9.536371 9.299166 10.397989 36 H 1.085120 2.085171 4.462554 3.871122 4.928708 37 H 4.842276 3.495459 1.081672 2.237223 2.929434 38 H 6.197195 4.835171 2.689411 2.737397 2.166134 39 H 8.157429 6.873308 5.039865 4.647574 3.406911 40 H 6.971094 6.199451 5.912254 4.624533 3.407509 41 H 4.492435 3.785146 4.072232 2.669941 2.149275 42 H 2.680891 3.807113 5.952287 5.779130 6.966322 43 H 2.784501 3.415413 5.051376 5.269967 6.583306 26 27 28 29 30 26 C 0.000000 27 C 1.384795 0.000000 28 C 2.411875 1.403306 0.000000 29 C 2.791934 2.430538 1.404006 0.000000 30 C 2.418164 2.791630 2.411668 1.384039 0.000000 31 C 3.713839 2.449222 1.424784 2.450495 3.713987 32 H 12.399643 13.647133 13.872595 12.875269 11.549909 33 H 9.476103 10.828063 11.402271 10.722417 9.356569 34 H 9.140416 10.432258 10.820563 9.987275 8.632508 35 H 11.663222 12.736291 12.681973 11.532394 10.342925 36 H 6.256141 7.331943 7.328295 6.236298 4.935189 37 H 2.862082 4.193085 5.249357 5.293080 4.310153 38 H 1.085046 2.130605 3.388765 3.876907 3.408202 39 H 2.147503 1.084365 2.158733 3.412225 3.875976 40 H 3.876501 3.412021 2.159072 1.084590 2.147621 41 H 3.397124 3.876023 3.398643 2.145951 1.084471 42 H 8.149381 9.302018 9.436421 8.439698 7.155501 43 H 7.563531 8.820291 9.211940 8.431148 7.109015 31 32 33 34 35 31 C 0.000000 32 H 15.225612 0.000000 33 H 12.815453 4.164509 0.000000 34 H 12.209506 4.950327 3.604315 0.000000 35 H 13.917607 5.374923 6.993489 4.274002 0.000000 36 H 8.642851 6.712626 5.447964 4.523948 5.948043 37 H 6.574987 10.625928 7.185548 7.186059 10.489969 38 H 4.577762 12.394243 9.190065 9.040206 11.906205 39 H 2.671666 14.528807 11.537117 11.245933 13.709740 40 H 2.672760 13.223016 11.362158 10.506619 11.670769 41 H 4.593454 10.808720 8.941700 8.073576 9.463933 42 H 10.756013 4.605698 3.833968 4.504488 6.082342 43 H 10.583664 5.163504 2.767891 4.413263 7.142251 36 37 38 39 40 36 H 0.000000 37 H 5.541239 0.000000 38 H 6.603921 2.179002 0.000000 39 H 8.332134 4.632229 2.454595 0.000000 40 H 6.565034 6.320873 4.961442 4.306245 0.000000 41 H 4.128581 4.800461 4.301460 4.960383 2.480050 42 H 2.713420 6.912405 8.303631 10.223247 8.799563 43 H 3.391935 5.858624 7.496795 9.626321 8.988662 41 42 43 41 H 0.000000 42 H 6.444843 0.000000 43 H 6.631337 1.781993 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): 0.3450423 0.0569941 0.0542993 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 2809.4802276740 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 : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ 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-127091.chk" B after Tr= 0.007073 -0.003405 0.001839 Rot= 1.000000 0.000019 0.000015 -0.000213 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 3.22D-15 for 2382. Iteration 1 A*A^-1 deviation from orthogonality is 2.70D-15 for 2298 2121. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 2382. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2837 117. EnCoef did 7 forward-backward iterations Error on total polarization charges = 0.00951 SCF Done: E(RM06L) = -1754.61654241 A.U. after 11 cycles NFock= 11 Conv=0.85D-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 0.000390151 -0.000203537 -0.000306068 2 9 0.000172399 0.000194213 0.000256074 3 9 -0.000187110 0.000140905 0.000016631 4 8 0.000056885 -0.000323408 0.000158228 5 1 -0.000046665 0.000014147 -0.000031854 6 7 0.000089179 -0.000150883 0.000314621 7 7 0.000132497 0.000215656 -0.000013948 8 7 0.000003930 -0.000086428 0.000174602 9 7 0.000128846 0.000031044 -0.000095352 10 7 -0.000027496 0.000732916 -0.000286927 11 6 -0.000196481 -0.000081729 0.000213293 12 6 -0.000051693 -0.000123101 -0.000484958 13 6 0.000190251 0.000031054 -0.000214550 14 6 0.000379003 0.000614474 -0.000238379 15 6 -0.000294141 -0.000537952 -0.000165098 16 6 -0.000029832 0.000089467 0.000193965 17 6 -0.000130521 -0.000467784 -0.000215796 18 6 0.000142819 0.000658234 0.000059819 19 6 -0.000051200 -0.000793824 0.000074593 20 6 -0.000015523 0.000773825 -0.000131033 21 6 -0.000168710 0.000059013 0.000156379 22 6 -0.000347341 0.000266124 0.000090237 23 6 -0.000413880 0.000126778 0.000277291 24 6 0.000269848 -0.000253994 -0.000169810 25 6 0.000022247 -0.000062737 -0.000002052 26 6 -0.000044030 0.000110541 0.000170815 27 6 0.000012391 -0.000174218 0.000021528 28 6 -0.000061107 0.001056583 -0.000252332 29 6 0.000068914 -0.000224756 -0.000260383 30 6 -0.000093679 0.000299493 0.000096270 31 6 0.000067588 -0.001637186 0.000558314 32 1 -0.000004123 -0.000019204 0.000077110 33 1 0.000017797 -0.000002389 -0.000043435 34 1 0.000055739 -0.000006671 -0.000058234 35 1 0.000016905 -0.000008441 0.000053426 36 1 0.000008518 -0.000056335 0.000003190 37 1 -0.000023829 0.000057098 0.000003965 38 1 0.000005370 0.000011052 0.000010875 39 1 -0.000004049 0.000009119 0.000003334 40 1 0.000002075 0.000005786 -0.000012591 41 1 0.000013444 -0.000063407 0.000003753 42 1 -0.000022730 -0.000170781 0.000064682 43 1 -0.000032660 -0.000048760 -0.000070195 ------------------------------------------------------------------- Cartesian Forces: Max 0.001637186 RMS 0.000281033 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001729891 RMS 0.000174502 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= -9.41D-06 DEPred=-4.14D-05 R= 2.28D-01 Trust test= 2.28D-01 RLast= 5.63D-02 DXMaxT set to 3.73D-01 ITU= 0 1 0 -1 1 0 Eigenvalues --- 0.00283 0.00966 0.01083 0.01145 0.01169 Eigenvalues --- 0.01354 0.01445 0.01568 0.01672 0.01687 Eigenvalues --- 0.01753 0.01800 0.01828 0.02003 0.02044 Eigenvalues --- 0.02049 0.02114 0.02121 0.02131 0.02147 Eigenvalues --- 0.02158 0.02171 0.02172 0.02176 0.02192 Eigenvalues --- 0.02202 0.02209 0.02213 0.02262 0.02291 Eigenvalues --- 0.02322 0.02431 0.02447 0.02479 0.02554 Eigenvalues --- 0.03520 0.04156 0.05464 0.06137 0.07016 Eigenvalues --- 0.07464 0.07522 0.09298 0.12289 0.13104 Eigenvalues --- 0.15834 0.15984 0.15993 0.16000 0.16000 Eigenvalues --- 0.16000 0.16002 0.16003 0.16015 0.16033 Eigenvalues --- 0.16267 0.17144 0.19553 0.21858 0.22040 Eigenvalues --- 0.22454 0.22931 0.23429 0.23488 0.23661 Eigenvalues --- 0.23714 0.23866 0.24498 0.24876 0.24911 Eigenvalues --- 0.24963 0.24991 0.24999 0.25564 0.25737 Eigenvalues --- 0.26326 0.26468 0.27564 0.27942 0.33022 Eigenvalues --- 0.34186 0.34378 0.34816 0.34858 0.35024 Eigenvalues --- 0.35059 0.35138 0.35161 0.35275 0.35364 Eigenvalues --- 0.35585 0.35597 0.35687 0.36267 0.37286 Eigenvalues --- 0.39581 0.41408 0.41497 0.41665 0.42291 Eigenvalues --- 0.43389 0.44077 0.44176 0.45129 0.45273 Eigenvalues --- 0.45435 0.46177 0.46669 0.46699 0.48368 Eigenvalues --- 0.48683 0.49118 0.50576 0.51175 0.52095 Eigenvalues --- 0.53055 0.53275 0.53807 0.55045 0.56223 Eigenvalues --- 0.58453 0.62592 1.22391 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 6 5 4 RFO step: Lambda=-5.53771933D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.60486 0.21330 0.18184 Iteration 1 RMS(Cart)= 0.00472051 RMS(Int)= 0.00004098 Iteration 2 RMS(Cart)= 0.00004158 RMS(Int)= 0.00000144 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000144 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.37517 0.00017 -0.00025 0.00086 0.00062 3.37579 R2 3.19183 0.00026 -0.00050 0.00131 0.00081 3.19264 R3 2.55323 -0.00036 0.00019 -0.00074 -0.00055 2.55268 R4 2.59488 -0.00003 -0.00075 0.00104 0.00029 2.59516 R5 1.82727 0.00004 -0.00066 0.00115 0.00049 1.82776 R6 2.67510 0.00029 -0.00004 0.00054 0.00050 2.67560 R7 2.57140 0.00004 0.00027 -0.00041 -0.00015 2.57125 R8 2.49969 -0.00043 -0.00010 -0.00008 -0.00018 2.49950 R9 2.57326 -0.00005 -0.00026 0.00058 0.00032 2.57358 R10 2.50403 -0.00008 -0.00008 0.00005 -0.00003 2.50400 R11 2.55116 0.00023 -0.00006 0.00029 0.00023 2.55139 R12 2.72760 -0.00017 0.00012 -0.00043 -0.00031 2.72730 R13 2.54042 -0.00018 -0.00019 0.00004 -0.00014 2.54028 R14 2.53765 0.00001 0.00042 -0.00066 -0.00024 2.53741 R15 2.20882 -0.00003 0.00010 -0.00018 -0.00008 2.20874 R16 2.04371 -0.00007 -0.00049 0.00073 0.00025 2.04396 R17 2.04135 -0.00002 -0.00048 0.00074 0.00026 2.04162 R18 2.93093 0.00006 -0.00017 0.00029 0.00012 2.93105 R19 2.05684 -0.00016 -0.00053 0.00068 0.00015 2.05699 R20 2.06520 -0.00003 -0.00050 0.00079 0.00029 2.06548 R21 2.94984 0.00013 0.00165 -0.00226 -0.00061 2.94923 R22 2.79034 0.00008 -0.00042 0.00080 0.00039 2.79073 R23 2.63860 -0.00011 -0.00022 0.00020 -0.00002 2.63858 R24 2.63401 0.00051 0.00087 -0.00065 0.00022 2.63424 R25 2.62329 0.00001 -0.00009 0.00017 0.00008 2.62337 R26 2.04688 0.00000 -0.00035 0.00061 0.00026 2.04714 R27 2.63785 0.00024 0.00025 -0.00006 0.00019 2.63803 R28 2.60860 -0.00043 0.00002 -0.00065 -0.00063 2.60797 R29 2.05824 -0.00005 -0.00032 0.00044 0.00012 2.05835 R30 2.58850 -0.00044 0.00005 -0.00060 -0.00055 2.58795 R31 2.60837 -0.00015 0.00014 -0.00043 -0.00029 2.60808 R32 2.05058 -0.00006 -0.00042 0.00048 0.00006 2.05064 R33 2.65153 -0.00018 -0.00007 -0.00017 -0.00024 2.65129 R34 2.04406 -0.00004 -0.00039 0.00057 0.00018 2.04424 R35 2.76887 0.00007 0.00008 -0.00004 0.00004 2.76891 R36 2.65091 0.00004 0.00016 -0.00025 -0.00009 2.65082 R37 2.65171 0.00011 0.00008 0.00004 0.00012 2.65183 R38 2.61688 -0.00017 -0.00004 -0.00016 -0.00019 2.61669 R39 2.05044 -0.00001 -0.00053 0.00087 0.00034 2.05078 R40 2.65186 0.00002 0.00008 -0.00004 0.00004 2.65190 R41 2.04915 -0.00000 -0.00044 0.00071 0.00027 2.04942 R42 2.65319 0.00008 0.00012 -0.00014 -0.00001 2.65317 R43 2.69245 -0.00006 -0.00024 0.00029 0.00006 2.69251 R44 2.61545 -0.00013 -0.00008 -0.00005 -0.00013 2.61532 R45 2.04958 0.00000 -0.00042 0.00071 0.00028 2.04986 R46 2.04935 -0.00004 -0.00039 0.00056 0.00017 2.04952 A1 1.54935 -0.00014 0.00008 -0.00046 -0.00037 1.54897 A2 1.89622 -0.00004 0.00084 -0.00152 -0.00068 1.89554 A3 1.78272 -0.00006 -0.00093 0.00171 0.00077 1.78349 A4 1.77540 -0.00023 -0.00117 0.00195 0.00079 1.77618 A5 1.91576 0.00006 0.00074 -0.00129 -0.00055 1.91521 A6 2.10633 -0.00011 -0.00016 0.00001 -0.00015 2.10618 A7 2.25340 0.00004 -0.00057 0.00127 0.00070 2.25410 A8 1.95311 -0.00008 -0.00018 0.00003 -0.00014 1.95297 A9 2.02125 0.00021 0.00125 -0.00213 -0.00088 2.02037 A10 2.14710 -0.00008 -0.00057 0.00102 0.00044 2.14755 A11 2.11479 -0.00013 -0.00068 0.00111 0.00042 2.11521 A12 1.92952 0.00001 0.00010 -0.00023 -0.00013 1.92939 A13 2.21871 -0.00005 0.00007 -0.00015 -0.00008 2.21863 A14 2.13495 0.00004 -0.00018 0.00039 0.00021 2.13516 A15 1.94424 -0.00004 -0.00033 0.00052 0.00019 1.94442 A16 1.88061 0.00011 0.00055 -0.00027 0.00028 1.88089 A17 1.91192 -0.00007 -0.00034 0.00015 -0.00020 1.91173 A18 1.92759 0.00004 0.00075 -0.00102 -0.00026 1.92733 A19 1.88729 -0.00004 -0.00015 -0.00012 -0.00027 1.88702 A20 1.91219 -0.00000 -0.00050 0.00076 0.00026 1.91245 A21 1.82084 -0.00033 -0.00102 0.00059 -0.00043 1.82041 A22 1.94325 0.00003 -0.00060 0.00025 -0.00034 1.94291 A23 1.96066 0.00000 -0.00048 -0.00072 -0.00120 1.95946 A24 1.89691 0.00041 0.00098 -0.00003 0.00095 1.89787 A25 1.92990 0.00017 0.00003 0.00110 0.00114 1.93104 A26 1.90999 -0.00026 0.00103 -0.00107 -0.00004 1.90996 A27 2.08990 -0.00014 -0.00146 0.00144 -0.00002 2.08989 A28 2.12124 0.00021 0.00184 -0.00188 -0.00004 2.12120 A29 2.06562 -0.00006 -0.00027 0.00040 0.00013 2.06576 A30 2.07737 0.00002 0.00053 -0.00060 -0.00007 2.07730 A31 2.12496 0.00001 -0.00052 0.00061 0.00009 2.12506 A32 2.07957 -0.00003 0.00008 -0.00023 -0.00014 2.07943 A33 2.06667 0.00002 -0.00013 0.00026 0.00013 2.06680 A34 2.08678 0.00001 0.00039 -0.00059 -0.00020 2.08658 A35 2.12910 -0.00003 -0.00028 0.00037 0.00009 2.12919 A36 2.06286 -0.00014 -0.00001 -0.00053 -0.00055 2.06232 A37 2.07029 0.00008 -0.00009 0.00049 0.00040 2.07069 A38 2.14938 0.00005 0.00010 0.00003 0.00013 2.14950 A39 2.09981 0.00040 0.00027 0.00077 0.00104 2.10084 A40 2.05442 0.00031 0.00134 -0.00100 0.00033 2.05476 A41 2.09737 -0.00010 -0.00105 0.00137 0.00032 2.09769 A42 2.12969 -0.00020 -0.00027 -0.00034 -0.00061 2.12908 A43 2.23380 -0.00027 -0.00011 -0.00078 -0.00089 2.23291 A44 2.04227 0.00014 0.00036 0.00015 0.00051 2.04278 A45 2.00686 0.00013 -0.00028 0.00067 0.00039 2.00725 A46 1.96707 0.00012 0.00012 0.00014 0.00027 1.96734 A47 2.18641 -0.00023 -0.00025 -0.00024 -0.00049 2.18591 A48 2.12835 0.00011 0.00006 0.00008 0.00013 2.12848 A49 1.95248 -0.00001 0.00008 -0.00013 -0.00004 1.95244 A50 2.09764 0.00005 -0.00039 0.00075 0.00037 2.09801 A51 2.23301 -0.00003 0.00032 -0.00062 -0.00030 2.23271 A52 2.00254 0.00011 -0.00010 0.00045 0.00035 2.00289 A53 2.09885 -0.00004 0.00023 -0.00056 -0.00033 2.09852 A54 2.18179 -0.00007 -0.00013 0.00010 -0.00003 2.18176 A55 2.12012 -0.00003 -0.00036 0.00051 0.00015 2.12027 A56 2.08554 0.00004 0.00020 -0.00022 -0.00003 2.08551 A57 2.07752 -0.00001 0.00016 -0.00028 -0.00012 2.07740 A58 2.10711 0.00007 -0.00005 0.00018 0.00012 2.10723 A59 2.10385 -0.00003 0.00020 -0.00037 -0.00018 2.10368 A60 2.07222 -0.00004 -0.00014 0.00019 0.00005 2.07227 A61 2.09052 -0.00004 -0.00025 0.00036 0.00011 2.09063 A62 2.10081 0.00003 -0.00011 0.00020 0.00009 2.10090 A63 2.09186 0.00001 0.00036 -0.00056 -0.00020 2.09166 A64 2.09345 -0.00001 0.00041 -0.00070 -0.00029 2.09316 A65 2.09440 -0.00041 -0.00034 0.00005 -0.00029 2.09410 A66 2.09534 0.00042 -0.00007 0.00065 0.00058 2.09592 A67 2.09028 0.00006 -0.00027 0.00054 0.00026 2.09055 A68 2.09108 -0.00002 0.00037 -0.00061 -0.00025 2.09084 A69 2.10182 -0.00004 -0.00009 0.00008 -0.00001 2.10180 A70 2.10750 -0.00007 0.00000 -0.00009 -0.00009 2.10741 A71 2.07647 -0.00002 0.00032 -0.00062 -0.00030 2.07617 A72 2.09922 0.00008 -0.00032 0.00071 0.00039 2.09961 A73 3.12223 0.00173 0.00927 0.01505 0.02431 3.14655 A74 3.14154 0.00001 0.00009 -0.00025 -0.00016 3.14138 D1 -0.01790 0.00015 0.00295 0.00155 0.00450 -0.01340 D2 3.06835 0.00007 0.00163 0.00102 0.00265 3.07100 D3 0.00917 -0.00016 -0.00326 -0.00124 -0.00450 0.00467 D4 3.13992 -0.00004 -0.00055 -0.00101 -0.00156 3.13836 D5 -2.98763 -0.00008 -0.00252 0.00470 0.00219 -2.98544 D6 -0.94472 0.00023 -0.00223 0.00513 0.00290 -0.94182 D7 1.20454 -0.00009 -0.00167 0.00339 0.00172 1.20626 D8 0.00219 0.00008 0.00089 0.00052 0.00141 0.00360 D9 3.13448 0.00000 0.00042 -0.00071 -0.00029 3.13419 D10 -0.01086 -0.00006 -0.00076 -0.00034 -0.00111 -0.01197 D11 3.13382 -0.00002 0.00067 -0.00135 -0.00068 3.13314 D12 -0.01342 0.00003 0.00009 0.00022 0.00032 -0.01310 D13 -3.03364 0.00002 0.00008 0.00023 0.00031 -3.03333 D14 0.00698 -0.00007 -0.00063 -0.00047 -0.00109 0.00588 D15 -3.12551 0.00001 -0.00016 0.00074 0.00058 -3.12493 D16 0.01614 0.00002 0.00047 0.00006 0.00053 0.01667 D17 -3.12836 -0.00001 -0.00088 0.00101 0.00012 -3.12824 D18 3.02313 0.00002 0.00053 -0.00008 0.00045 3.02358 D19 -0.12137 -0.00002 -0.00082 0.00086 0.00004 -0.12133 D20 1.72524 0.00010 0.00121 -0.00092 0.00029 1.72553 D21 -0.39160 -0.00000 0.00011 0.00020 0.00032 -0.39129 D22 -2.47068 -0.00002 0.00058 -0.00064 -0.00005 -2.47073 D23 -1.26897 0.00009 0.00108 -0.00069 0.00039 -1.26858 D24 2.89737 -0.00001 -0.00001 0.00043 0.00042 2.89779 D25 0.81829 -0.00002 0.00046 -0.00041 0.00005 0.81834 D26 0.02178 -0.00010 -0.00177 -0.00141 -0.00318 0.01860 D27 -3.06656 -0.00000 -0.00048 -0.00090 -0.00138 -3.06794 D28 -0.01502 -0.00003 -0.00077 0.00047 -0.00030 -0.01532 D29 3.13048 0.00002 -0.00009 0.00132 0.00123 3.13171 D30 1.18870 -0.00006 0.00054 0.00274 0.00328 1.19198 D31 -0.88601 -0.00011 0.00130 0.00215 0.00345 -0.88256 D32 -2.98286 -0.00015 -0.00061 0.00282 0.00220 -2.98066 D33 -3.00527 0.00008 0.00152 0.00207 0.00359 -3.00168 D34 1.20321 0.00002 0.00228 0.00148 0.00376 1.20696 D35 -0.89364 -0.00001 0.00037 0.00214 0.00251 -0.89114 D36 -0.91313 0.00008 0.00127 0.00232 0.00359 -0.90954 D37 -2.98783 0.00002 0.00203 0.00173 0.00375 -2.98408 D38 1.19850 -0.00002 0.00011 0.00239 0.00250 1.20101 D39 -0.07726 -0.00012 -0.00112 -0.00421 -0.00533 -0.08260 D40 -3.09534 -0.00019 -0.00213 -0.00391 -0.00604 -3.10137 D41 1.91881 -0.00027 -0.00211 -0.00338 -0.00549 1.91332 D42 -1.09927 -0.00033 -0.00311 -0.00308 -0.00619 -1.10546 D43 -2.25522 0.00004 -0.00083 -0.00270 -0.00353 -2.25876 D44 1.00989 -0.00003 -0.00184 -0.00240 -0.00424 1.00565 D45 0.20907 -0.00005 0.00007 -0.00011 -0.00004 0.20902 D46 -2.95820 -0.00005 -0.00110 0.00190 0.00079 -2.95741 D47 -1.81731 0.00024 0.00162 -0.00111 0.00051 -1.81681 D48 1.29860 0.00024 0.00044 0.00090 0.00134 1.29995 D49 2.37687 -0.00020 -0.00028 -0.00108 -0.00136 2.37552 D50 -0.79039 -0.00020 -0.00145 0.00093 -0.00052 -0.79091 D51 -3.03983 -0.00003 -0.00151 0.00185 0.00034 -3.03949 D52 0.04690 -0.00008 0.00074 -0.00283 -0.00209 0.04481 D53 -0.01784 0.00006 -0.00038 0.00139 0.00101 -0.01683 D54 3.06889 -0.00000 0.00186 -0.00328 -0.00142 3.06747 D55 -0.01125 -0.00011 0.00091 -0.00175 -0.00084 -0.01209 D56 3.06769 0.00003 0.00124 -0.00119 0.00005 3.06774 D57 -3.03099 -0.00017 -0.00000 -0.00152 -0.00152 -3.03251 D58 0.04795 -0.00003 0.00033 -0.00097 -0.00063 0.04732 D59 -3.13914 -0.00002 0.00053 -0.00152 -0.00099 -3.14013 D60 -0.03594 -0.00003 -0.00005 -0.00039 -0.00044 -0.03638 D61 0.05587 0.00003 -0.00164 0.00301 0.00137 0.05724 D62 -3.12411 0.00002 -0.00222 0.00414 0.00192 -3.12219 D63 -3.12036 -0.00003 -0.00005 0.00004 -0.00001 -3.12037 D64 0.05891 0.00002 -0.00006 0.00060 0.00054 0.05945 D65 0.06006 -0.00002 0.00055 -0.00112 -0.00057 0.05949 D66 -3.04386 0.00003 0.00053 -0.00056 -0.00002 -3.04388 D67 -0.02983 0.00005 -0.00060 0.00158 0.00098 -0.02885 D68 3.07226 0.00000 -0.00059 0.00100 0.00041 3.07266 D69 3.05366 0.00013 0.00059 -0.00006 0.00053 3.05419 D70 -0.02378 -0.00002 0.00017 -0.00055 -0.00038 -0.02416 D71 0.03403 0.00005 0.00046 0.00077 0.00123 0.03526 D72 3.11545 -0.00005 -0.00097 0.00020 -0.00078 3.11467 D73 -3.08233 0.00005 0.00160 -0.00120 0.00040 -3.08192 D74 -0.00091 -0.00005 0.00017 -0.00177 -0.00160 -0.00251 D75 0.00108 0.00015 0.00309 0.00074 0.00382 0.00490 D76 3.13855 0.00010 0.00238 -0.00017 0.00221 3.14076 D77 -3.12864 0.00002 0.00012 0.00048 0.00060 -3.12804 D78 0.00884 -0.00003 -0.00059 -0.00042 -0.00101 0.00782 D79 -3.10268 0.00001 -0.00186 0.00307 0.00121 -3.10147 D80 0.03626 0.00001 -0.00191 0.00332 0.00140 0.03766 D81 0.04324 0.00006 -0.00111 0.00402 0.00291 0.04615 D82 -3.10100 0.00006 -0.00116 0.00426 0.00310 -3.09790 D83 3.14032 0.00000 -0.00019 0.00038 0.00019 3.14050 D84 0.00289 0.00001 -0.00030 0.00071 0.00041 0.00330 D85 0.00137 -0.00000 -0.00014 0.00014 -0.00000 0.00136 D86 -3.13606 0.00000 -0.00025 0.00046 0.00022 -3.13585 D87 -3.14040 -0.00000 0.00016 -0.00038 -0.00022 -3.14062 D88 0.00152 -0.00001 0.00013 -0.00039 -0.00026 0.00126 D89 -0.00140 0.00000 0.00010 -0.00013 -0.00003 -0.00143 D90 3.14053 -0.00000 0.00008 -0.00015 -0.00008 3.14045 D91 -0.00052 0.00000 0.00006 -0.00005 0.00001 -0.00050 D92 -3.14056 0.00000 -0.00000 0.00009 0.00008 -3.14047 D93 3.13698 -0.00000 0.00017 -0.00037 -0.00020 3.13678 D94 -0.00306 -0.00000 0.00011 -0.00024 -0.00013 -0.00319 D95 -0.00032 0.00000 0.00005 -0.00004 0.00001 -0.00031 D96 -3.14070 -0.00000 0.00004 -0.00008 -0.00004 -3.14075 D97 3.13973 -0.00000 0.00012 -0.00017 -0.00006 3.13967 D98 -0.00066 -0.00000 0.00010 -0.00021 -0.00011 -0.00077 D99 0.00029 -0.00000 -0.00008 0.00004 -0.00004 0.00024 D100 -3.14122 0.00000 -0.00001 0.00002 0.00001 -3.14121 D101 3.14067 -0.00000 -0.00007 0.00008 0.00001 3.14068 D102 -0.00083 0.00000 -0.00000 0.00006 0.00006 -0.00077 D103 0.00058 0.00000 0.00001 0.00005 0.00006 0.00064 D104 -3.14135 0.00000 0.00004 0.00006 0.00010 -3.14125 D105 -3.14110 -0.00000 -0.00007 0.00007 0.00000 -3.14110 D106 0.00015 0.00000 -0.00004 0.00009 0.00005 0.00020 Item Value Threshold Converged? Maximum Force 0.001730 0.000002 NO RMS Force 0.000175 0.000001 NO Maximum Displacement 0.042583 0.000006 NO RMS Displacement 0.004720 0.000004 NO Predicted change in Energy=-2.749040D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.183503 5.355037 7.778459 2 9 0 0.036165 7.360312 1.074256 3 9 0 2.829780 10.162320 4.824633 4 8 0 2.571438 5.931948 5.054139 5 1 0 1.621800 5.748430 5.054243 6 7 0 4.945977 6.183478 1.644051 7 7 0 4.794490 8.224498 2.636762 8 7 0 4.640706 7.228085 3.552310 9 7 0 1.775412 7.735647 8.788090 10 7 0 0.076740 9.107787 16.075375 11 6 0 4.977505 7.537936 1.518317 12 6 0 4.722190 6.028356 2.938401 13 6 0 4.280164 7.530923 4.916564 14 6 0 2.761160 7.331169 5.158358 15 6 0 1.972215 8.094933 4.049345 16 6 0 1.289146 7.376735 3.065882 17 6 0 0.695343 8.067070 2.018024 18 6 0 0.723758 9.460590 1.940100 19 6 0 1.426915 10.152717 2.905063 20 6 0 2.046495 9.481394 3.925323 21 6 0 2.372323 7.851396 6.484660 22 6 0 2.090223 7.132687 7.628623 23 6 0 1.811688 5.510862 9.419126 24 6 0 1.629014 6.852001 9.788435 25 6 0 1.296704 7.314280 11.138550 26 6 0 1.184457 6.418916 12.212536 27 6 0 0.870889 6.872898 13.482554 28 6 0 0.663022 8.243385 13.701357 29 6 0 0.773952 9.147999 12.633377 30 6 0 1.087922 8.682796 11.368316 31 6 0 0.341184 8.715283 15.006665 32 1 0 5.150177 8.038890 0.575384 33 1 0 4.615762 5.096460 3.474551 34 1 0 1.255015 6.293983 3.070808 35 1 0 0.162652 9.950622 1.145459 36 1 0 2.317640 8.929528 6.595093 37 1 0 1.733303 4.632214 10.045266 38 1 0 1.346124 5.356195 12.063538 39 1 0 0.786612 6.175577 14.308871 40 1 0 0.613183 10.206938 12.805019 41 1 0 1.176047 9.374170 10.537347 42 1 0 4.563737 8.563181 5.113753 43 1 0 4.822464 6.866370 5.594018 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.319736 0.000000 3 F 5.679149 5.451685 0.000000 4 O 2.811625 4.930244 4.244463 0.000000 5 H 2.809203 4.577412 4.581961 0.967208 0.000000 6 N 6.778535 5.080931 5.515938 4.162980 4.782136 7 N 6.441126 5.082312 3.521650 4.005179 4.694794 8 N 5.235121 5.230682 3.675322 2.866589 3.682251 9 N 2.617861 7.916381 4.765441 4.222484 4.232521 10 N 9.346678 15.102612 11.630583 11.737849 11.624880 11 C 7.194503 4.964432 4.736226 4.568413 5.192867 12 C 5.506764 5.216127 4.922271 3.018506 3.763983 13 C 4.161839 5.727475 3.006047 2.344225 3.203613 14 C 3.332223 4.909821 2.851578 1.415866 1.952958 15 C 4.632274 3.624791 2.368667 2.459102 2.576565 16 C 5.205335 2.353042 3.636791 2.772156 2.591450 17 C 6.538528 1.350822 4.101579 4.158903 3.931035 18 C 7.285111 2.373528 3.639819 5.055934 4.927930 19 C 6.880417 3.617121 2.377577 4.872715 4.904558 20 C 5.647322 4.082769 1.373300 3.761430 3.922989 21 C 2.818045 5.913651 2.881897 2.402148 2.651762 22 C 1.786390 6.872460 4.193803 2.881199 2.960240 23 C 1.689472 8.729823 6.616792 4.450578 4.375466 24 C 2.566780 8.873131 6.085999 4.914083 4.861120 25 C 3.989393 10.143032 7.094168 6.368347 6.290975 26 C 4.668080 11.236818 8.444008 7.307769 7.202914 27 C 6.046781 12.445891 9.466634 8.649591 8.536084 28 C 6.762776 12.673455 9.336669 9.152003 9.050781 29 C 6.320097 11.719788 8.138290 8.427264 8.349801 30 C 5.016109 10.431818 6.931295 7.045340 6.983054 31 C 8.181219 14.001464 10.581153 10.572310 10.463885 32 H 8.239448 5.182901 5.286711 5.581070 6.144577 33 H 4.950391 5.644392 5.538537 2.715217 3.447362 34 H 4.889344 2.570773 4.529880 2.407829 2.089539 35 H 8.318650 2.594373 4.549144 6.101621 5.921666 36 H 3.767669 6.176343 2.217339 3.380005 3.602470 37 H 2.421481 9.528999 7.683707 5.225239 5.115534 38 H 4.366132 11.247080 8.814863 7.138946 7.025672 39 H 6.728363 13.308712 10.489014 9.428415 9.302050 40 H 7.160527 12.084992 8.282624 9.065674 8.998340 41 H 4.977937 9.741922 5.999259 6.622807 6.588559 42 H 4.801912 6.185737 2.376435 3.300939 4.072022 43 H 3.744332 6.601582 3.927599 2.496344 3.432986 6 7 8 9 10 6 N 0.000000 7 N 2.274683 0.000000 8 N 2.196780 1.361879 0.000000 9 N 7.968626 6.869690 5.990069 0.000000 10 N 15.508841 14.270027 13.460692 7.607416 0.000000 11 C 1.360647 1.325059 2.084842 7.946200 15.439879 12 C 1.322681 2.217939 1.350138 6.768840 14.270360 13 C 3.601146 2.437842 1.443222 4.615670 12.028064 14 C 4.294295 3.360196 2.474411 3.782889 11.381728 15 C 4.275787 3.158704 2.849440 4.756419 12.216550 16 C 4.100961 3.631843 3.389936 5.754036 13.180036 17 C 4.664296 4.148569 4.315532 6.863686 14.109389 18 C 5.352965 4.310930 4.788087 7.139773 14.154472 19 C 5.452412 3.889804 4.393273 6.369747 13.280510 20 C 4.948479 3.285066 3.456367 5.173743 12.314352 21 C 5.730369 4.562063 3.759356 2.382329 9.941329 22 C 6.698614 5.781331 4.809407 1.344258 8.905209 23 C 8.409992 7.890589 6.735854 2.312832 7.762316 24 C 8.819305 7.940429 6.935487 1.342741 6.857386 25 C 10.234325 9.238150 8.291009 2.435442 5.392329 26 C 11.220398 10.391723 9.359483 3.716159 4.835141 27 C 12.539210 11.612609 10.627673 4.858034 3.513989 28 C 12.960152 11.810785 10.947875 5.063142 2.593622 29 C 12.122683 10.814337 10.055031 4.217095 3.512132 30 C 10.756045 9.496774 8.707951 2.833249 4.833167 31 C 14.358746 13.156265 12.324767 6.456576 1.168816 32 H 2.150884 2.100057 3.127147 8.884229 16.344173 33 H 2.154386 3.243217 2.133189 6.577734 13.981209 34 H 3.958667 4.055017 3.545038 5.919165 13.357566 35 H 6.109023 5.163081 5.766984 8.118924 14.953934 36 H 6.241935 4.722312 4.189280 2.555112 9.743159 37 H 9.127327 8.784151 7.572980 3.348666 7.690069 38 H 11.054820 10.439468 9.316612 4.071196 5.637429 39 H 13.330342 12.509967 11.474555 5.821560 3.496041 40 H 12.630460 11.171699 10.521746 4.857343 3.491580 41 H 10.172688 8.765507 8.087044 2.470606 5.652361 42 H 4.224680 2.510665 2.055848 4.686185 11.856934 43 H 4.010465 3.254329 2.081453 4.499141 11.721975 11 12 13 14 15 11 C 0.000000 12 C 2.088219 0.000000 13 C 3.469066 2.523137 0.000000 14 C 4.266713 3.235919 1.551044 0.000000 15 C 3.968389 3.614871 2.529190 1.560667 0.000000 16 C 4.003117 3.690552 3.520652 2.558781 1.396278 17 C 4.343570 4.606402 4.641113 3.830255 2.399467 18 C 4.687095 5.363235 5.023044 4.363785 2.805811 19 C 4.622427 5.279233 4.365887 3.849504 2.416859 20 C 4.261635 4.478486 3.126688 2.579649 1.393978 21 C 5.616920 4.628315 2.490278 1.476789 2.479951 22 C 6.770264 5.490445 3.508518 2.567442 3.708245 23 C 8.749527 7.123105 5.517888 4.729604 5.961354 24 C 8.948617 7.561024 5.587903 4.790508 5.882161 25 C 10.302777 8.979421 6.903701 6.156916 7.163978 26 C 11.402006 9.933663 8.003197 7.285576 8.370620 27 C 12.666868 11.257217 9.242962 8.548414 9.575580 28 C 12.943681 11.714283 9.527009 8.844046 9.741528 29 C 11.991944 10.923063 8.628885 7.945173 8.731002 30 C 10.651856 9.556015 7.289878 6.571925 7.395600 31 C 14.311434 13.117003 10.896256 10.235291 11.095403 32 H 1.081615 3.131975 4.456545 5.216505 4.708607 33 H 3.149368 1.080377 2.849322 3.356885 4.038510 34 H 4.220732 3.479855 3.753446 2.775264 2.171481 35 H 5.398415 6.276002 6.085235 5.451343 3.892384 36 H 5.897886 5.250719 2.936844 2.194463 2.701241 37 H 9.574807 7.835189 6.418146 5.676506 6.928100 38 H 11.364357 9.752833 8.026037 7.320133 8.492348 39 H 13.528410 12.033205 10.112235 9.432185 10.504640 40 H 12.391954 11.475828 9.101403 8.447205 9.108752 41 H 9.958199 9.028487 6.680292 5.968245 6.660668 42 H 3.761581 3.344040 1.088511 2.183833 2.840459 43 H 4.133567 2.786507 1.093007 2.157501 3.466886 16 17 18 19 20 16 C 0.000000 17 C 1.388226 0.000000 18 C 2.435056 1.395986 0.000000 19 C 2.784047 2.381587 1.380081 0.000000 20 C 2.396207 2.731980 2.385619 1.369483 0.000000 21 C 3.617543 4.775941 5.095124 4.359287 3.051764 22 C 4.638953 5.856414 6.296479 5.645580 4.385518 23 C 6.642157 7.909282 8.527589 8.007989 6.782487 24 C 6.751560 7.920064 8.319890 7.636516 6.439260 25 C 8.072913 9.171277 9.462896 8.709994 7.568964 26 C 9.197263 10.338458 10.723197 10.031405 8.876923 27 C 10.437234 11.527893 11.829879 11.088268 9.976320 28 C 10.689080 11.684708 11.824231 10.990407 9.950753 29 C 9.743704 10.670534 10.697962 9.801832 8.806856 30 C 8.406943 9.378763 9.467250 8.596640 7.546838 31 C 12.052909 13.009627 13.093393 12.234941 11.237933 32 H 4.642046 4.682686 4.845293 4.874254 4.789129 33 H 4.053769 5.129881 6.045483 6.004898 5.102154 34 H 1.083300 2.136685 3.404134 3.866115 3.393556 35 H 3.403220 2.143105 1.089232 2.176100 3.390676 36 H 3.990526 4.932062 4.948883 3.988220 2.739661 37 H 7.512754 8.792737 9.488209 9.030632 7.814495 38 H 9.221911 10.425196 10.941544 10.338801 9.150865 39 H 11.318132 12.435875 12.797724 12.094397 10.969676 40 H 10.164535 10.997502 10.891085 9.933490 9.023846 41 H 7.734683 8.632407 8.609569 7.675990 6.669935 42 H 4.040344 4.979371 5.061902 4.152660 2.931209 43 H 4.374504 5.591291 6.072930 5.436939 4.162799 21 22 23 24 25 21 C 0.000000 22 C 1.380136 0.000000 23 C 3.795195 2.431830 0.000000 24 C 3.530754 2.226271 1.403001 0.000000 25 C 4.806677 3.603087 2.544394 1.465246 0.000000 26 C 6.022590 4.726747 3.003517 2.502291 1.402754 27 C 7.223731 5.985213 4.387675 3.771168 2.422909 28 C 7.426714 6.336296 5.208034 4.263807 2.798708 29 C 6.484034 5.553523 4.963574 3.754522 2.422871 30 C 5.117715 4.170461 3.792670 2.478027 1.403289 31 C 8.803203 7.745918 6.606911 5.688607 4.223522 32 H 6.532317 7.741621 9.785101 9.934163 11.267422 33 H 4.656549 5.270757 6.585783 7.201924 8.641282 34 H 3.915136 4.708999 6.420616 6.751130 8.132109 35 H 6.147883 7.327190 9.533329 9.297995 10.397031 36 H 1.085152 2.085316 4.463007 3.871403 4.928930 37 H 4.842458 3.495700 1.081766 2.237027 2.929055 38 H 6.197015 4.835088 2.689532 2.737436 2.166134 39 H 8.157274 6.873221 5.040062 4.647745 3.407017 40 H 6.970659 6.199011 5.912175 4.624641 3.407608 41 H 4.491568 3.784261 4.071806 2.669716 2.149221 42 H 2.681104 3.806463 5.952031 5.778702 6.966452 43 H 2.786882 3.416970 5.053081 5.271761 6.585852 26 27 28 29 30 26 C 0.000000 27 C 1.384692 0.000000 28 C 2.411881 1.403324 0.000000 29 C 2.791687 2.430346 1.403999 0.000000 30 C 2.418094 2.791566 2.411784 1.383969 0.000000 31 C 3.713700 2.449057 1.424814 2.450923 3.714331 32 H 12.400586 13.647962 13.873267 12.875428 11.550061 33 H 9.480249 10.832356 11.406790 10.726535 9.360501 34 H 9.142853 10.434900 10.824010 9.990973 8.636144 35 H 11.661785 12.734909 12.681310 11.532136 10.342646 36 H 6.256432 7.332117 7.328543 6.236311 4.935255 37 H 2.861921 4.192776 5.249101 5.292541 4.309779 38 H 1.085224 2.130690 3.388945 3.876838 3.408266 39 H 2.147584 1.084508 2.158744 3.412144 3.876054 40 H 3.876403 3.411933 2.159038 1.084739 2.147674 41 H 3.397036 3.876046 3.398945 2.146201 1.084561 42 H 8.149241 9.302205 9.437415 8.440926 7.156477 43 H 7.565718 8.822924 9.215535 8.434978 7.112576 31 32 33 34 35 31 C 0.000000 32 H 15.226482 0.000000 33 H 12.820200 4.165172 0.000000 34 H 12.213208 4.944100 3.590500 0.000000 35 H 13.917290 5.371695 6.986970 4.274487 0.000000 36 H 8.643311 6.712182 5.450830 4.527234 5.948539 37 H 6.574566 10.628223 7.190159 7.185631 10.486133 38 H 4.577703 12.395376 9.193949 9.041954 11.904361 39 H 2.671222 14.530013 11.541636 11.248443 13.708235 40 H 2.673249 13.223037 11.366409 10.510853 11.671077 41 H 4.594119 10.808209 8.945028 8.077312 9.463975 42 H 10.757453 4.606037 3.835081 4.502280 6.086206 43 H 10.587647 5.164192 2.769015 4.406915 7.142558 36 37 38 39 40 36 H 0.000000 37 H 5.541846 0.000000 38 H 6.604275 2.178871 0.000000 39 H 8.332506 4.632118 2.454783 0.000000 40 H 6.565070 6.320479 4.961522 4.306218 0.000000 41 H 4.128233 4.799877 4.301430 4.960549 2.480455 42 H 2.715424 6.912575 8.302849 10.223381 8.801386 43 H 3.396015 5.860715 7.498017 9.628809 8.993108 41 42 43 41 H 0.000000 42 H 6.445892 0.000000 43 H 6.634902 1.782348 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): 0.3452484 0.0570082 0.0543075 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 2809.6539433533 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 : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ 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-127091.chk" B after Tr= 0.006728 -0.003696 0.003168 Rot= 1.000000 0.000103 0.000007 -0.000225 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= 36981363. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 229. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2356 1493. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 229. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 1998 762. EnCoef did 7 forward-backward iterations Error on total polarization charges = 0.00951 SCF Done: E(RM06L) = -1754.61656497 A.U. after 11 cycles NFock= 11 Conv=0.28D-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 -0.000060136 -0.000112154 -0.000047444 2 9 0.000062612 0.000059627 0.000139138 3 9 -0.000106415 0.000032277 -0.000166850 4 8 -0.000139341 -0.000326848 -0.000021587 5 1 0.000190879 0.000013924 -0.000049577 6 7 -0.000060660 -0.000393476 0.000064826 7 7 -0.000009671 0.000479502 0.000118650 8 7 0.000076233 -0.000008095 -0.000282208 9 7 0.000003914 0.000031470 -0.000217470 10 7 0.000006317 -0.000165941 0.000119732 11 6 -0.000039795 -0.000197977 0.000585611 12 6 0.000021597 -0.000101477 -0.000372655 13 6 0.000076724 0.000104127 -0.000075627 14 6 0.000221573 0.000414560 -0.000074039 15 6 -0.000241731 -0.000341023 -0.000092494 16 6 0.000063279 0.000035238 0.000058919 17 6 -0.000051628 -0.000327646 -0.000191790 18 6 0.000038921 0.000469854 0.000008486 19 6 0.000023527 -0.000398511 0.000081312 20 6 0.000006612 0.000561992 0.000022720 21 6 -0.000027195 0.000089773 0.000063078 22 6 0.000009707 0.000156583 0.000138439 23 6 -0.000016087 0.000036300 0.000195911 24 6 0.000024517 -0.000252614 -0.000020355 25 6 -0.000010585 -0.000037779 0.000029857 26 6 0.000017628 -0.000143176 0.000067078 27 6 0.000011120 -0.000147208 0.000013858 28 6 0.000000099 -0.000188935 0.000159121 29 6 -0.000006267 0.000166379 -0.000052297 30 6 -0.000056961 0.000182476 0.000052460 31 6 -0.000007442 0.000354975 -0.000308705 32 1 -0.000041338 -0.000067097 0.000174631 33 1 0.000042903 0.000084801 -0.000083294 34 1 0.000015704 0.000081843 0.000006433 35 1 0.000030288 -0.000053440 0.000081619 36 1 0.000003423 -0.000135302 0.000009047 37 1 0.000002406 0.000099442 -0.000051314 38 1 -0.000009249 0.000119701 0.000018494 39 1 0.000008738 0.000052551 -0.000091224 40 1 0.000014727 -0.000081670 -0.000029776 41 1 -0.000011066 -0.000062517 0.000089765 42 1 0.000002255 -0.000148618 0.000020024 43 1 -0.000080136 0.000064108 -0.000090504 ------------------------------------------------------------------- Cartesian Forces: Max 0.000585611 RMS 0.000162605 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000528092 RMS 0.000114879 Search for a local minimum. Step number 7 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 DE= -2.26D-05 DEPred=-2.75D-05 R= 8.21D-01 TightC=F SS= 1.41D+00 RLast= 3.20D-02 DXNew= 6.2814D-01 9.6073D-02 Trust test= 8.21D-01 RLast= 3.20D-02 DXMaxT set to 3.73D-01 ITU= 1 0 1 0 -1 1 0 Eigenvalues --- 0.00321 0.00890 0.01075 0.01125 0.01174 Eigenvalues --- 0.01346 0.01467 0.01568 0.01683 0.01709 Eigenvalues --- 0.01757 0.01801 0.01827 0.02006 0.02044 Eigenvalues --- 0.02049 0.02120 0.02124 0.02130 0.02149 Eigenvalues --- 0.02166 0.02172 0.02174 0.02176 0.02184 Eigenvalues --- 0.02209 0.02212 0.02219 0.02267 0.02293 Eigenvalues --- 0.02322 0.02429 0.02448 0.02480 0.02587 Eigenvalues --- 0.03546 0.04641 0.05481 0.06603 0.07128 Eigenvalues --- 0.07425 0.08348 0.09289 0.12604 0.13749 Eigenvalues --- 0.15681 0.15983 0.15993 0.16000 0.16000 Eigenvalues --- 0.16000 0.16002 0.16006 0.16014 0.16086 Eigenvalues --- 0.16324 0.17249 0.18806 0.22035 0.22131 Eigenvalues --- 0.22349 0.22956 0.23401 0.23515 0.23662 Eigenvalues --- 0.23733 0.23995 0.24564 0.24904 0.24942 Eigenvalues --- 0.24989 0.24997 0.25175 0.25349 0.26026 Eigenvalues --- 0.26275 0.26460 0.27763 0.31015 0.32500 Eigenvalues --- 0.34171 0.34288 0.34812 0.34879 0.34959 Eigenvalues --- 0.35048 0.35140 0.35169 0.35278 0.35405 Eigenvalues --- 0.35589 0.35672 0.35937 0.36271 0.37134 Eigenvalues --- 0.39754 0.41408 0.41556 0.41897 0.42282 Eigenvalues --- 0.43404 0.43678 0.44140 0.45127 0.45222 Eigenvalues --- 0.46052 0.46198 0.46682 0.46724 0.48174 Eigenvalues --- 0.48719 0.49248 0.50713 0.51029 0.51809 Eigenvalues --- 0.53081 0.53642 0.53916 0.55154 0.56016 Eigenvalues --- 0.58703 0.64654 1.22397 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 7 6 5 4 RFO step: Lambda=-1.38954897D-05. DidBck=F Rises=F RFO-DIIS coefs: 0.95877 0.05833 0.13581 -0.15291 Iteration 1 RMS(Cart)= 0.00789844 RMS(Int)= 0.00001445 Iteration 2 RMS(Cart)= 0.00002936 RMS(Int)= 0.00000095 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000095 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.37579 0.00011 -0.00000 0.00060 0.00060 3.37639 R2 3.19264 0.00007 0.00009 0.00050 0.00059 3.19323 R3 2.55268 -0.00016 0.00002 -0.00052 -0.00050 2.55219 R4 2.59516 -0.00015 0.00030 -0.00094 -0.00064 2.59452 R5 1.82776 -0.00019 0.00022 -0.00028 -0.00006 1.82770 R6 2.67560 0.00031 -0.00007 0.00085 0.00078 2.67638 R7 2.57125 0.00012 -0.00010 0.00020 0.00010 2.57135 R8 2.49950 -0.00051 0.00002 -0.00056 -0.00053 2.49897 R9 2.57358 -0.00027 -0.00001 -0.00009 -0.00010 2.57348 R10 2.50400 -0.00008 0.00005 -0.00017 -0.00012 2.50387 R11 2.55139 0.00021 0.00001 0.00031 0.00032 2.55171 R12 2.72730 -0.00015 -0.00001 -0.00033 -0.00034 2.72696 R13 2.54028 -0.00011 0.00013 -0.00044 -0.00031 2.53997 R14 2.53741 0.00015 -0.00014 0.00041 0.00027 2.53769 R15 2.20874 0.00005 -0.00003 0.00004 0.00001 2.20875 R16 2.04396 -0.00019 0.00017 -0.00039 -0.00022 2.04374 R17 2.04162 -0.00012 0.00019 -0.00030 -0.00012 2.04150 R18 2.93105 -0.00005 0.00009 -0.00026 -0.00017 2.93088 R19 2.05699 -0.00014 0.00024 -0.00038 -0.00015 2.05684 R20 2.06548 -0.00014 0.00018 -0.00031 -0.00014 2.06535 R21 2.94923 0.00019 -0.00066 0.00115 0.00049 2.94972 R22 2.79073 0.00012 0.00016 0.00002 0.00018 2.79091 R23 2.63858 -0.00009 0.00012 -0.00028 -0.00017 2.63842 R24 2.63424 0.00040 -0.00047 0.00113 0.00066 2.63489 R25 2.62337 0.00000 0.00003 0.00001 0.00004 2.62341 R26 2.04714 -0.00008 0.00012 -0.00017 -0.00005 2.04709 R27 2.63803 0.00021 -0.00017 0.00064 0.00047 2.63850 R28 2.60797 -0.00019 0.00012 -0.00083 -0.00071 2.60727 R29 2.05835 -0.00010 0.00013 -0.00029 -0.00016 2.05819 R30 2.58795 -0.00026 0.00009 -0.00065 -0.00056 2.58739 R31 2.60808 0.00008 0.00003 0.00009 0.00012 2.60820 R32 2.05064 -0.00013 0.00019 -0.00040 -0.00021 2.05043 R33 2.65129 -0.00015 0.00007 -0.00054 -0.00047 2.65082 R34 2.04424 -0.00011 0.00016 -0.00029 -0.00013 2.04411 R35 2.76891 0.00008 -0.00004 0.00019 0.00015 2.76906 R36 2.65082 0.00004 -0.00005 0.00008 0.00003 2.65086 R37 2.65183 0.00012 -0.00008 0.00027 0.00019 2.65202 R38 2.61669 -0.00008 0.00006 -0.00022 -0.00016 2.61653 R39 2.05078 -0.00012 0.00019 -0.00029 -0.00010 2.05068 R40 2.65190 0.00008 -0.00007 0.00020 0.00013 2.65203 R41 2.04942 -0.00010 0.00016 -0.00025 -0.00009 2.04934 R42 2.65317 0.00003 -0.00004 0.00008 0.00004 2.65321 R43 2.69251 -0.00011 0.00011 -0.00026 -0.00016 2.69235 R44 2.61532 -0.00011 0.00008 -0.00025 -0.00018 2.61515 R45 2.04986 -0.00009 0.00015 -0.00021 -0.00006 2.04980 R46 2.04952 -0.00011 0.00016 -0.00029 -0.00013 2.04939 A1 1.54897 0.00001 0.00007 -0.00024 -0.00017 1.54880 A2 1.89554 0.00005 -0.00029 0.00017 -0.00012 1.89542 A3 1.78349 -0.00033 0.00015 -0.00068 -0.00053 1.78296 A4 1.77618 -0.00053 0.00022 -0.00108 -0.00086 1.77532 A5 1.91521 0.00028 -0.00015 0.00054 0.00039 1.91560 A6 2.10618 -0.00018 0.00010 -0.00059 -0.00049 2.10569 A7 2.25410 -0.00011 0.00004 -0.00001 0.00003 2.25413 A8 1.95297 0.00002 0.00016 -0.00017 -0.00001 1.95296 A9 2.02037 0.00053 -0.00022 0.00114 0.00093 2.02130 A10 2.14755 -0.00024 0.00009 -0.00048 -0.00039 2.14716 A11 2.11521 -0.00029 0.00014 -0.00067 -0.00053 2.11468 A12 1.92939 0.00005 0.00001 0.00007 0.00008 1.92947 A13 2.21863 -0.00006 -0.00006 -0.00011 -0.00017 2.21846 A14 2.13516 0.00001 0.00006 0.00003 0.00009 2.13525 A15 1.94442 -0.00009 0.00019 -0.00022 -0.00004 1.94439 A16 1.88089 0.00009 -0.00015 0.00104 0.00089 1.88178 A17 1.91173 -0.00003 -0.00002 -0.00065 -0.00067 1.91106 A18 1.92733 0.00007 -0.00016 0.00075 0.00059 1.92792 A19 1.88702 -0.00002 -0.00004 -0.00065 -0.00069 1.88633 A20 1.91245 -0.00002 0.00019 -0.00028 -0.00009 1.91236 A21 1.82041 -0.00021 0.00047 -0.00164 -0.00117 1.81923 A22 1.94291 -0.00001 0.00030 -0.00080 -0.00049 1.94242 A23 1.95946 0.00006 0.00055 -0.00109 -0.00054 1.95892 A24 1.89787 0.00021 -0.00055 0.00168 0.00113 1.89899 A25 1.93104 0.00005 -0.00024 0.00116 0.00091 1.93195 A26 1.90996 -0.00010 -0.00052 0.00071 0.00020 1.91015 A27 2.08989 -0.00014 0.00071 -0.00117 -0.00047 2.08942 A28 2.12120 0.00021 -0.00087 0.00129 0.00042 2.12162 A29 2.06576 -0.00007 0.00010 0.00000 0.00010 2.06585 A30 2.07730 0.00008 -0.00023 0.00064 0.00042 2.07772 A31 2.12506 -0.00005 0.00023 -0.00051 -0.00029 2.12477 A32 2.07943 -0.00003 -0.00003 -0.00013 -0.00015 2.07927 A33 2.06680 -0.00001 0.00004 0.00004 0.00008 2.06688 A34 2.08658 0.00007 -0.00015 0.00033 0.00019 2.08676 A35 2.12919 -0.00006 0.00010 -0.00039 -0.00029 2.12890 A36 2.06232 -0.00006 0.00012 -0.00085 -0.00073 2.06159 A37 2.07069 0.00002 -0.00005 0.00042 0.00037 2.07106 A38 2.14950 0.00004 -0.00007 0.00040 0.00033 2.14984 A39 2.10084 0.00022 -0.00033 0.00200 0.00167 2.10252 A40 2.05476 0.00022 -0.00072 0.00173 0.00102 2.05577 A41 2.09769 -0.00011 0.00044 -0.00028 0.00016 2.09785 A42 2.12908 -0.00010 0.00024 -0.00144 -0.00119 2.12789 A43 2.23291 0.00008 0.00032 -0.00030 0.00002 2.23293 A44 2.04278 -0.00002 -0.00033 0.00057 0.00024 2.04303 A45 2.00725 -0.00006 0.00002 -0.00028 -0.00026 2.00700 A46 1.96734 -0.00004 -0.00017 0.00018 0.00001 1.96735 A47 2.18591 0.00006 0.00029 -0.00035 -0.00006 2.18586 A48 2.12848 -0.00002 -0.00005 0.00008 0.00003 2.12851 A49 1.95244 -0.00001 -0.00004 0.00001 -0.00003 1.95240 A50 2.09801 0.00002 0.00013 -0.00002 0.00011 2.09812 A51 2.23271 -0.00001 -0.00010 0.00002 -0.00008 2.23263 A52 2.00289 0.00002 -0.00004 0.00024 0.00020 2.00309 A53 2.09852 0.00003 -0.00003 -0.00011 -0.00013 2.09838 A54 2.18176 -0.00006 0.00007 -0.00014 -0.00007 2.18170 A55 2.12027 -0.00005 0.00015 -0.00022 -0.00007 2.12020 A56 2.08551 0.00004 -0.00009 0.00020 0.00011 2.08563 A57 2.07740 0.00001 -0.00006 0.00002 -0.00004 2.07736 A58 2.10723 -0.00002 0.00004 -0.00001 0.00002 2.10725 A59 2.10368 0.00001 -0.00007 0.00001 -0.00006 2.10362 A60 2.07227 0.00001 0.00003 0.00000 0.00003 2.07230 A61 2.09063 -0.00002 0.00007 -0.00007 -0.00000 2.09063 A62 2.10090 -0.00001 0.00006 -0.00009 -0.00003 2.10087 A63 2.09166 0.00003 -0.00014 0.00016 0.00003 2.09169 A64 2.09316 0.00005 -0.00015 0.00015 0.00000 2.09316 A65 2.09410 0.00007 0.00004 0.00002 0.00006 2.09417 A66 2.09592 -0.00012 0.00011 -0.00017 -0.00006 2.09586 A67 2.09055 -0.00004 0.00011 -0.00012 -0.00001 2.09054 A68 2.09084 0.00004 -0.00014 0.00017 0.00002 2.09086 A69 2.10180 0.00000 0.00003 -0.00004 -0.00002 2.10179 A70 2.10741 0.00002 -0.00001 0.00004 0.00002 2.10743 A71 2.07617 0.00000 -0.00010 -0.00000 -0.00010 2.07607 A72 2.09961 -0.00002 0.00011 -0.00003 0.00008 2.09969 A73 3.14655 -0.00044 0.00180 -0.00798 -0.00618 3.14036 A74 3.14138 0.00002 0.00020 0.00048 0.00068 3.14205 D1 -0.01340 -0.00005 -0.00334 0.00269 -0.00065 -0.01405 D2 3.07100 -0.00004 -0.00199 0.00103 -0.00096 3.07004 D3 0.00467 0.00003 0.00348 -0.00306 0.00042 0.00509 D4 3.13836 0.00001 0.00088 -0.00066 0.00022 3.13858 D5 -2.98544 -0.00002 0.00093 0.00016 0.00109 -2.98435 D6 -0.94182 0.00010 0.00069 0.00082 0.00151 -0.94031 D7 1.20626 0.00001 0.00064 0.00036 0.00100 1.20726 D8 0.00360 -0.00002 -0.00098 0.00081 -0.00017 0.00343 D9 3.13419 0.00001 -0.00016 0.00024 0.00008 3.13427 D10 -0.01197 0.00002 0.00089 -0.00075 0.00014 -0.01182 D11 3.13314 0.00002 -0.00015 0.00046 0.00031 3.13345 D12 -0.01310 -0.00000 -0.00003 0.00001 -0.00002 -0.01313 D13 -3.03333 0.00001 -0.00001 0.00049 0.00048 -3.03285 D14 0.00588 0.00002 0.00065 -0.00052 0.00012 0.00601 D15 -3.12493 -0.00001 -0.00016 0.00004 -0.00012 -3.12505 D16 0.01667 -0.00000 -0.00058 0.00051 -0.00007 0.01660 D17 -3.12824 -0.00000 0.00040 -0.00063 -0.00023 -3.12847 D18 3.02358 -0.00002 -0.00061 -0.00007 -0.00067 3.02291 D19 -0.12133 -0.00002 0.00037 -0.00121 -0.00083 -0.12216 D20 1.72553 0.00008 -0.00024 0.00139 0.00115 1.72668 D21 -0.39129 -0.00001 -0.00006 -0.00008 -0.00014 -0.39143 D22 -2.47073 -0.00002 -0.00019 0.00002 -0.00017 -2.47091 D23 -1.26858 0.00008 -0.00019 0.00194 0.00175 -1.26683 D24 2.89779 -0.00002 -0.00001 0.00046 0.00045 2.89825 D25 0.81834 -0.00003 -0.00014 0.00056 0.00042 0.81876 D26 0.01860 0.00004 0.00221 -0.00152 0.00069 0.01929 D27 -3.06794 0.00003 0.00090 0.00010 0.00100 -3.06694 D28 -0.01532 -0.00002 0.00050 -0.00087 -0.00038 -0.01570 D29 3.13171 -0.00002 -0.00041 0.00004 -0.00038 3.13133 D30 1.19198 -0.00011 -0.00548 -0.00275 -0.00823 1.18375 D31 -0.88256 -0.00008 -0.00582 -0.00177 -0.00758 -0.89014 D32 -2.98066 -0.00013 -0.00468 -0.00442 -0.00910 -2.98976 D33 -3.00168 -0.00000 -0.00566 -0.00109 -0.00674 -3.00843 D34 1.20696 0.00002 -0.00599 -0.00010 -0.00609 1.20087 D35 -0.89114 -0.00002 -0.00486 -0.00275 -0.00761 -0.89875 D36 -0.90954 0.00000 -0.00554 -0.00139 -0.00693 -0.91647 D37 -2.98408 0.00002 -0.00588 -0.00041 -0.00628 -2.99036 D38 1.20101 -0.00002 -0.00474 -0.00306 -0.00780 1.19321 D39 -0.08260 0.00002 0.00134 -0.00439 -0.00305 -0.08565 D40 -3.10137 0.00001 0.00193 -0.00552 -0.00359 -3.10496 D41 1.91332 -0.00011 0.00175 -0.00583 -0.00408 1.90924 D42 -1.10546 -0.00013 0.00234 -0.00696 -0.00462 -1.11007 D43 -2.25876 0.00002 0.00080 -0.00295 -0.00215 -2.26090 D44 1.00565 0.00001 0.00139 -0.00408 -0.00269 1.00297 D45 0.20902 -0.00005 -0.00006 -0.00001 -0.00006 0.20896 D46 -2.95741 -0.00005 0.00034 -0.00032 0.00002 -2.95739 D47 -1.81681 0.00014 -0.00083 0.00198 0.00115 -1.81566 D48 1.29995 0.00013 -0.00043 0.00167 0.00124 1.30118 D49 2.37552 -0.00009 0.00034 -0.00128 -0.00094 2.37458 D50 -0.79091 -0.00010 0.00074 -0.00159 -0.00085 -0.79176 D51 -3.03949 -0.00003 0.00066 -0.00111 -0.00045 -3.03994 D52 0.04481 -0.00002 0.00008 -0.00104 -0.00096 0.04385 D53 -0.01683 0.00000 0.00002 0.00008 0.00009 -0.01674 D54 3.06747 0.00001 -0.00056 0.00015 -0.00041 3.06705 D55 -0.01209 0.00002 -0.00007 0.00095 0.00088 -0.01121 D56 3.06774 0.00001 -0.00059 0.00126 0.00066 3.06840 D57 -3.03251 0.00001 0.00048 -0.00008 0.00039 -3.03212 D58 0.04732 0.00001 -0.00005 0.00023 0.00017 0.04749 D59 -3.14013 0.00002 0.00010 0.00017 0.00027 -3.13986 D60 -0.03638 -0.00001 0.00007 -0.00047 -0.00040 -0.03678 D61 0.05724 0.00002 0.00066 0.00011 0.00077 0.05801 D62 -3.12219 -0.00002 0.00063 -0.00053 0.00010 -3.12210 D63 -3.12037 -0.00002 -0.00014 -0.00016 -0.00031 -3.12067 D64 0.05945 -0.00001 -0.00016 0.00043 0.00028 0.05973 D65 0.05949 0.00001 -0.00012 0.00049 0.00037 0.05986 D66 -3.04388 0.00003 -0.00013 0.00109 0.00096 -3.04292 D67 -0.02885 -0.00000 0.00008 -0.00017 -0.00009 -0.02894 D68 3.07266 -0.00002 0.00010 -0.00080 -0.00070 3.07196 D69 3.05419 0.00000 -0.00058 0.00020 -0.00038 3.05380 D70 -0.02416 -0.00001 0.00000 -0.00019 -0.00018 -0.02434 D71 0.03526 -0.00002 -0.00068 0.00064 -0.00004 0.03522 D72 3.11467 -0.00001 0.00078 -0.00116 -0.00038 3.11429 D73 -3.08192 -0.00001 -0.00107 0.00094 -0.00013 -3.08205 D74 -0.00251 -0.00000 0.00039 -0.00087 -0.00048 -0.00299 D75 0.00490 -0.00002 -0.00311 0.00298 -0.00013 0.00477 D76 3.14076 -0.00001 -0.00215 0.00203 -0.00013 3.14063 D77 -3.12804 0.00000 -0.00026 0.00035 0.00009 -3.12795 D78 0.00782 0.00001 0.00070 -0.00061 0.00009 0.00791 D79 -3.10147 0.00004 0.00087 0.00041 0.00129 -3.10018 D80 0.03766 0.00003 0.00084 0.00038 0.00122 0.03888 D81 0.04615 0.00003 -0.00014 0.00142 0.00128 0.04743 D82 -3.09790 0.00002 -0.00017 0.00138 0.00121 -3.09669 D83 3.14050 -0.00000 0.00005 -0.00008 -0.00003 3.14048 D84 0.00330 0.00000 0.00006 0.00005 0.00011 0.00341 D85 0.00136 0.00000 0.00009 -0.00005 0.00004 0.00140 D86 -3.13585 0.00001 0.00009 0.00008 0.00018 -3.13567 D87 -3.14062 0.00000 -0.00002 0.00007 0.00005 -3.14057 D88 0.00126 0.00000 0.00001 -0.00002 -0.00001 0.00125 D89 -0.00143 -0.00000 -0.00005 0.00004 -0.00002 -0.00145 D90 3.14045 -0.00000 -0.00002 -0.00005 -0.00008 3.14038 D91 -0.00050 -0.00000 -0.00004 0.00001 -0.00003 -0.00053 D92 -3.14047 0.00000 -0.00002 0.00005 0.00003 -3.14045 D93 3.13678 -0.00001 -0.00005 -0.00012 -0.00017 3.13662 D94 -0.00319 -0.00000 -0.00003 -0.00008 -0.00011 -0.00330 D95 -0.00031 -0.00000 -0.00004 0.00004 -0.00000 -0.00031 D96 -3.14075 0.00000 -0.00003 0.00004 0.00001 -3.14073 D97 3.13967 -0.00000 -0.00006 -0.00000 -0.00006 3.13961 D98 -0.00077 -0.00000 -0.00005 0.00000 -0.00004 -0.00081 D99 0.00024 0.00000 0.00007 -0.00005 0.00003 0.00027 D100 -3.14121 0.00000 0.00001 0.00003 0.00004 -3.14117 D101 3.14068 0.00000 0.00006 -0.00005 0.00001 3.14069 D102 -0.00077 -0.00000 -0.00000 0.00003 0.00002 -0.00075 D103 0.00064 -0.00000 -0.00003 0.00001 -0.00001 0.00062 D104 -3.14125 0.00000 -0.00006 0.00010 0.00004 -3.14121 D105 -3.14110 -0.00000 0.00004 -0.00007 -0.00003 -3.14113 D106 0.00020 0.00000 0.00001 0.00002 0.00003 0.00023 Item Value Threshold Converged? Maximum Force 0.000528 0.000002 NO RMS Force 0.000115 0.000001 NO Maximum Displacement 0.049697 0.000006 NO RMS Displacement 0.007898 0.000004 NO Predicted change in Energy=-6.900166D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.184086 5.358584 7.775229 2 9 0 0.040277 7.363056 1.070594 3 9 0 2.819510 10.171992 4.826614 4 8 0 2.572294 5.938355 5.052244 5 1 0 1.622787 5.754318 5.051124 6 7 0 4.948595 6.165082 1.654168 7 7 0 4.797279 8.214051 2.631911 8 7 0 4.642233 7.224162 3.554220 9 7 0 1.774046 7.738090 8.787075 10 7 0 0.078799 9.095665 16.079049 11 6 0 4.980940 7.518677 1.519108 12 6 0 4.723692 6.019748 2.949172 13 6 0 4.280005 7.537281 4.915514 14 6 0 2.760998 7.338078 5.157171 15 6 0 1.970777 8.101257 4.048298 16 6 0 1.291471 7.381979 3.063145 17 6 0 0.695856 8.071129 2.015505 18 6 0 0.718499 9.465124 1.939798 19 6 0 1.418057 10.157603 2.906588 20 6 0 2.039851 9.488542 3.926588 21 6 0 2.371219 7.856705 6.483928 22 6 0 2.089328 7.136620 7.627153 23 6 0 1.813104 5.512850 9.416554 24 6 0 1.629186 6.853295 9.786823 25 6 0 1.297069 7.314210 11.137539 26 6 0 1.187909 6.418007 12.211166 27 6 0 0.874555 6.870533 13.481664 28 6 0 0.663786 8.240492 13.701452 29 6 0 0.771645 9.145972 12.633866 30 6 0 1.085403 8.682215 11.368324 31 6 0 0.342165 8.710980 15.007231 32 1 0 5.154601 8.012591 0.572783 33 1 0 4.616543 5.091882 3.492003 34 1 0 1.262050 6.299111 3.066401 35 1 0 0.155688 9.954415 1.146019 36 1 0 2.315411 8.934536 6.595611 37 1 0 1.735931 4.633782 10.042136 38 1 0 1.351991 5.355814 12.061416 39 1 0 0.792713 6.172573 14.307625 40 1 0 0.608688 10.204425 12.806240 41 1 0 1.171220 9.374145 10.537668 42 1 0 4.563314 8.570741 5.106249 43 1 0 4.821425 6.877327 5.598032 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.318876 0.000000 3 F 5.680404 5.451784 0.000000 4 O 2.810959 4.928936 4.246847 0.000000 5 H 2.809344 4.575696 4.582401 0.967178 0.000000 6 N 6.764638 5.085990 5.536492 4.152726 4.771691 7 N 6.437095 5.078482 3.544267 3.998420 4.688313 8 N 5.228746 5.231223 3.692020 2.860423 3.676712 9 N 2.618017 7.917744 4.764674 4.221991 4.232677 10 N 9.346200 15.108181 11.631305 11.737826 11.625990 11 C 7.185224 4.963420 4.759355 4.558733 5.183174 12 C 5.493410 5.221868 4.938809 3.009659 3.755564 13 C 4.161438 5.726173 3.013744 2.343403 3.202835 14 C 3.332484 4.909487 2.853727 1.416278 1.953220 15 C 4.632253 3.624706 2.369403 2.459242 2.575825 16 C 5.205250 2.352892 3.637156 2.771474 2.590581 17 C 6.538130 1.350558 4.101935 4.158307 3.929604 18 C 7.284495 2.373645 3.639728 5.055885 4.926273 19 C 6.879030 3.616440 2.377137 4.872182 4.902027 20 C 5.647070 4.083220 1.372961 3.762236 3.922110 21 C 2.818348 5.914488 2.882396 2.402127 2.652001 22 C 1.786706 6.873016 4.194004 2.880843 2.960464 23 C 1.689786 8.730477 6.617251 4.450239 4.376244 24 C 2.566825 8.874522 6.085581 4.913533 4.861547 25 C 3.989537 10.145210 7.093132 6.367888 6.291566 26 C 4.668221 11.239329 8.443112 7.307309 7.203875 27 C 6.046840 12.448826 9.465325 8.649070 8.536967 28 C 6.762901 12.676641 9.334912 9.151560 9.051460 29 C 6.320258 11.722753 8.136317 8.426870 8.350194 30 C 5.016370 10.434352 6.929685 7.045032 6.983436 31 C 8.181264 14.004923 10.579071 10.571787 10.464507 32 H 8.230610 5.179385 5.311379 5.571027 6.134252 33 H 4.932950 5.653642 5.551399 2.707364 3.439804 34 H 4.889560 2.570594 4.530258 2.406336 2.089510 35 H 8.317600 2.595024 4.548634 6.101418 5.919715 36 H 3.767782 6.178317 2.216927 3.380100 3.602632 37 H 2.421786 9.529572 7.684242 5.224982 5.116503 38 H 4.366210 11.249346 8.814280 7.138417 7.026830 39 H 6.728351 13.311739 10.487747 9.427823 9.303052 40 H 7.160666 12.088087 8.280291 9.065294 8.998538 41 H 4.978122 9.744178 5.997462 6.622502 6.588568 42 H 4.806468 6.180848 2.383915 3.300990 4.072098 43 H 3.741968 6.602500 3.931611 2.497628 3.433881 6 7 8 9 10 6 N 0.000000 7 N 2.275335 0.000000 8 N 2.196749 1.361828 0.000000 9 N 7.964325 6.874047 5.989439 0.000000 10 N 15.504206 14.278194 13.461010 7.608532 0.000000 11 C 1.360701 1.324993 2.084021 7.947053 15.443762 12 C 1.322399 2.218341 1.350308 6.762708 14.262888 13 C 3.600878 2.437301 1.443043 4.616182 12.029264 14 C 4.293312 3.360165 2.474161 3.782893 11.382913 15 C 4.283460 3.163541 2.854835 4.756742 12.219140 16 C 4.103731 3.628912 3.390231 5.755264 13.184121 17 C 4.674331 4.149947 4.319593 6.864952 14.114308 18 C 5.372669 4.322112 4.798329 7.140169 14.158536 19 C 5.474804 3.907939 4.406792 6.368744 13.282886 20 C 4.966898 3.302110 3.469650 5.172916 12.315940 21 C 5.729837 4.566344 3.760426 2.382261 9.942664 22 C 6.692970 5.783278 4.807679 1.344093 8.905876 23 C 8.397104 7.888801 6.730492 2.312890 7.761006 24 C 8.810913 7.942370 6.932628 1.342886 6.857407 25 C 10.226850 9.241586 8.288846 2.435542 5.392243 26 C 11.209681 10.393049 9.355477 3.716259 4.833269 27 C 12.529371 11.615074 10.624246 4.858077 3.511531 28 C 12.953917 11.816142 10.946565 5.063220 2.593549 29 C 12.119669 10.821891 10.055584 4.217196 3.514520 30 C 10.752908 9.503795 8.708454 2.833452 4.834783 31 C 14.352877 13.162200 12.323663 6.456558 1.168820 32 H 2.150610 2.099589 3.126198 8.886962 16.351792 33 H 2.153986 3.243511 2.133342 6.566581 13.966213 34 H 3.950061 4.043962 3.538266 5.921056 13.362253 35 H 6.131004 5.175047 5.777785 8.118923 14.957899 36 H 6.246711 4.731774 4.193989 2.554813 9.744947 37 H 9.111756 8.780752 7.566353 3.348635 7.687575 38 H 11.040892 10.438156 9.310682 4.071201 5.634614 39 H 13.318460 12.511055 11.469977 5.821541 3.491717 40 H 12.630115 11.181362 10.523846 4.857424 3.495913 41 H 10.172670 8.774686 8.089432 2.470760 5.654895 42 H 4.225222 2.510840 2.056283 4.692739 11.865444 43 H 4.009679 3.253504 2.080762 4.494154 11.716025 11 12 13 14 15 11 C 0.000000 12 C 2.087594 0.000000 13 C 3.468030 2.523146 0.000000 14 C 4.265708 3.235030 1.550955 0.000000 15 C 3.974580 3.622057 2.530348 1.560926 0.000000 16 C 4.001865 3.694429 3.519478 2.558590 1.396190 17 C 4.348972 4.615556 4.641246 3.830436 2.399704 18 C 4.704683 5.378757 5.025514 4.364357 2.806084 19 C 4.645769 5.296309 4.369510 3.849460 2.416105 20 C 4.280927 4.493426 3.131084 2.580481 1.394326 21 C 5.619106 4.626342 2.491067 1.476883 2.480413 22 C 6.768723 5.483684 3.508929 2.567594 3.708474 23 C 8.742322 7.110239 5.517543 4.729937 5.961785 24 C 8.946067 7.551440 5.587874 4.790584 5.882581 25 C 10.301793 8.970325 6.903714 6.156985 7.164542 26 C 11.398188 9.921941 8.002523 7.285601 8.371298 27 C 12.664330 11.246025 9.242325 8.548360 9.576261 28 C 12.944820 11.705814 9.527027 8.844059 9.742227 29 C 11.996004 10.917200 8.629567 7.945248 8.731627 30 C 10.655332 9.550288 7.290755 6.572118 7.396227 31 C 14.313255 13.108672 10.896187 10.235198 11.096050 32 H 1.081499 3.131188 4.455351 5.215450 4.714213 33 H 3.148720 1.080316 2.849494 3.355775 4.045476 34 H 4.208516 3.474875 3.749711 2.774458 2.171208 35 H 5.418032 6.292823 6.087825 5.451807 3.892553 36 H 5.905979 5.252840 2.938482 2.194615 2.702208 37 H 9.565287 7.820342 6.417544 5.676870 6.928536 38 H 11.357267 9.738694 8.024711 7.320059 8.492962 39 H 13.524031 12.020416 10.111152 9.432039 10.505305 40 H 12.398758 11.471991 9.102515 8.447286 9.109344 41 H 9.964495 9.025370 6.681858 5.968476 6.661190 42 H 3.761493 3.344588 1.088432 2.184123 2.839177 43 H 4.132118 2.785938 1.092934 2.156851 3.467834 16 17 18 19 20 16 C 0.000000 17 C 1.388248 0.000000 18 C 2.435097 1.396233 0.000000 19 C 2.782917 2.380961 1.379706 0.000000 20 C 2.396501 2.732695 2.386179 1.369187 0.000000 21 C 3.618422 4.776989 5.095842 4.358901 3.051669 22 C 4.639714 5.857104 6.296595 5.644527 4.384994 23 C 6.643159 7.910029 8.527632 8.006838 6.782129 24 C 6.752881 7.921339 8.320264 7.635487 6.438596 25 C 8.074681 9.173107 9.463594 8.709081 7.568174 26 C 9.199253 10.340524 10.724098 10.030590 8.876273 27 C 10.439394 11.530228 11.830931 11.087491 9.975538 28 C 10.691334 11.687218 11.825363 10.989693 9.949832 29 C 9.745799 10.672892 10.698961 9.801081 8.805816 30 C 8.408869 9.380853 9.468087 8.595837 7.545897 31 C 12.055232 13.012280 13.094585 12.234207 11.236876 32 H 4.639327 4.686713 4.863906 4.899947 4.809169 33 H 4.060119 5.140792 6.060473 6.019515 5.114570 34 H 1.083272 2.136587 3.404162 3.864950 3.393724 35 H 3.403351 2.143491 1.089149 2.175881 3.390969 36 H 3.992143 4.934147 4.950581 3.988738 2.739807 37 H 7.513750 8.793401 9.488145 9.029379 7.814153 38 H 9.223768 10.427069 10.942344 10.337912 9.150301 39 H 11.320325 12.438252 12.798810 12.093601 10.968908 40 H 10.166627 10.999933 10.892116 9.932794 9.022690 41 H 7.736387 8.634297 8.610261 7.675163 6.668882 42 H 4.036383 4.975896 5.060527 4.153226 2.932887 43 H 4.375032 5.592851 6.075637 5.439393 4.165252 21 22 23 24 25 21 C 0.000000 22 C 1.380199 0.000000 23 C 3.795451 2.432053 0.000000 24 C 3.530802 2.226247 1.402754 0.000000 25 C 4.806683 3.603057 2.544205 1.465325 0.000000 26 C 6.022569 4.726747 3.003337 2.502327 1.402772 27 C 7.223631 5.985129 4.387402 3.771156 2.422868 28 C 7.426660 6.336230 5.207813 4.263875 2.798695 29 C 6.484025 5.553463 4.963397 3.754650 2.422894 30 C 5.117823 4.170502 3.792602 2.478264 1.403389 31 C 8.803041 7.745755 6.606615 5.688591 4.223425 32 H 6.535530 7.741277 9.778886 9.933331 11.268646 33 H 4.651595 5.259965 6.567860 7.186907 8.626231 34 H 3.916100 4.710230 6.422329 6.753220 8.134797 35 H 6.148352 7.326938 9.532905 9.297937 10.397302 36 H 1.085038 2.085113 4.462955 3.871215 4.928650 37 H 4.842692 3.495887 1.081697 2.236698 2.928686 38 H 6.196907 4.835041 2.689346 2.737345 2.166074 39 H 8.157096 6.873085 5.039743 4.647658 3.406927 40 H 6.970648 6.198924 5.911977 4.624756 3.407606 41 H 4.491707 3.784248 4.071672 2.669866 2.149190 42 H 2.685727 3.812122 5.957608 5.785024 6.973069 43 H 2.783434 3.413052 5.049050 5.266587 6.580129 26 27 28 29 30 26 C 0.000000 27 C 1.384607 0.000000 28 C 2.411868 1.403395 0.000000 29 C 2.791727 2.430426 1.404018 0.000000 30 C 2.418166 2.791568 2.411715 1.383875 0.000000 31 C 3.713621 2.449089 1.424730 2.450822 3.714145 32 H 12.398763 13.647795 13.877367 12.882724 11.556404 33 H 9.462449 10.814777 11.391702 10.714128 9.348576 34 H 9.145838 10.438121 10.827335 9.994073 8.638999 35 H 11.662295 12.735589 12.682058 11.532719 10.343035 36 H 6.256088 7.331705 7.328202 6.236060 4.935116 37 H 2.861552 4.192300 5.248661 5.292142 4.309497 38 H 1.085173 2.130592 3.388910 3.876828 3.408282 39 H 2.147454 1.084462 2.158786 3.412186 3.876011 40 H 3.876412 3.411996 2.159045 1.084708 2.147553 41 H 3.397003 3.875977 3.398851 2.146106 1.084491 42 H 8.155212 9.308342 9.444200 8.448234 7.163929 43 H 7.559561 8.816433 9.209213 8.429142 7.107162 31 32 33 34 35 31 C 0.000000 32 H 15.231565 0.000000 33 H 12.805024 4.164361 0.000000 34 H 12.216657 4.930122 3.590426 0.000000 35 H 13.918120 5.393367 7.003363 4.274710 0.000000 36 H 8.642859 6.722012 5.449182 4.528836 5.950009 37 H 6.574062 10.619431 7.170217 7.187402 10.485570 38 H 4.577631 12.389795 9.173974 9.044788 11.904795 39 H 2.671321 14.527823 11.522467 11.251729 13.708975 40 H 2.673157 13.233554 11.355880 10.513935 11.671695 41 H 4.593921 10.817583 8.935850 8.079846 9.464200 42 H 10.764163 4.605808 3.835503 4.496624 6.084829 43 H 10.581071 5.162651 2.768600 4.405977 7.145487 36 37 38 39 40 36 H 0.000000 37 H 5.541734 0.000000 38 H 6.603821 2.178585 0.000000 39 H 8.331999 4.631623 2.454657 0.000000 40 H 6.564864 6.320048 4.961481 4.306258 0.000000 41 H 4.128225 4.799530 4.301333 4.960434 2.480368 42 H 2.720959 6.917855 8.307991 10.229075 8.808965 43 H 3.392253 5.856947 7.491816 9.622069 8.987492 41 42 43 41 H 0.000000 42 H 6.453842 0.000000 43 H 6.630091 1.782168 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): 0.3447964 0.0570307 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 2809.2672901554 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 : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ 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-127091.chk" B after Tr= -0.003991 0.003423 -0.002688 Rot= 1.000000 -0.000084 0.000002 0.000128 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 3.89D-15 for 742. Iteration 1 A*A^-1 deviation from orthogonality is 1.78D-15 for 2361 1496. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 742. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2313 1634. Error on total polarization charges = 0.00951 SCF Done: E(RM06L) = -1754.61656995 A.U. after 13 cycles NFock= 13 Conv=0.30D-08 -V/T= 2.0065 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000058448 -0.000017295 0.000086746 2 9 0.000012729 -0.000011322 0.000022573 3 9 0.000039127 -0.000039857 -0.000045848 4 8 -0.000170069 -0.000154373 0.000058233 5 1 0.000154528 0.000004600 -0.000030596 6 7 -0.000005539 -0.000131858 -0.000023364 7 7 -0.000064676 0.000164237 0.000020376 8 7 -0.000063593 0.000044619 -0.000091703 9 7 0.000007360 0.000017929 -0.000086033 10 7 -0.000028720 0.000063729 0.000027078 11 6 0.000029862 -0.000000620 0.000134315 12 6 0.000003184 -0.000062468 -0.000059072 13 6 0.000015584 -0.000043438 0.000067702 14 6 0.000039100 0.000163271 -0.000079218 15 6 0.000016860 -0.000125569 0.000041844 16 6 0.000053406 0.000010114 -0.000031084 17 6 -0.000033530 -0.000079730 -0.000075771 18 6 -0.000033328 0.000099535 -0.000015992 19 6 0.000055700 -0.000003071 0.000047982 20 6 -0.000001549 0.000085546 -0.000047652 21 6 0.000016887 0.000031204 -0.000006107 22 6 0.000048166 0.000024202 0.000019371 23 6 0.000014051 -0.000034212 -0.000004330 24 6 -0.000006915 -0.000054037 0.000034513 25 6 -0.000017572 0.000013356 0.000017570 26 6 0.000029471 -0.000099447 -0.000005014 27 6 -0.000018267 -0.000070036 0.000107539 28 6 -0.000018997 0.000056906 -0.000005310 29 6 -0.000009668 0.000106037 -0.000016016 30 6 -0.000016739 0.000053535 -0.000031908 31 6 0.000051956 -0.000133434 -0.000058638 32 1 -0.000019210 -0.000034961 0.000075572 33 1 0.000010314 0.000080011 -0.000027631 34 1 -0.000005823 0.000061117 0.000013099 35 1 0.000018820 -0.000039349 0.000035788 36 1 -0.000001946 -0.000051412 -0.000004175 37 1 -0.000006035 0.000054612 -0.000037825 38 1 -0.000006963 0.000083152 0.000022215 39 1 0.000002622 0.000038241 -0.000058903 40 1 0.000008183 -0.000059349 -0.000023673 41 1 -0.000007831 -0.000029276 0.000051281 42 1 -0.000005578 -0.000046227 -0.000000509 43 1 -0.000026916 0.000065386 -0.000017429 ------------------------------------------------------------------- Cartesian Forces: Max 0.000170069 RMS 0.000058572 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000154474 RMS 0.000045404 Search for a local minimum. Step number 8 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 DE= -4.98D-06 DEPred=-6.90D-06 R= 7.22D-01 TightC=F SS= 1.41D+00 RLast= 2.57D-02 DXNew= 6.2814D-01 7.7057D-02 Trust test= 7.22D-01 RLast= 2.57D-02 DXMaxT set to 3.73D-01 ITU= 1 1 0 1 0 -1 1 0 Eigenvalues --- 0.00422 0.00877 0.01049 0.01108 0.01187 Eigenvalues --- 0.01349 0.01505 0.01570 0.01673 0.01712 Eigenvalues --- 0.01769 0.01801 0.01826 0.02006 0.02044 Eigenvalues --- 0.02048 0.02114 0.02122 0.02130 0.02153 Eigenvalues --- 0.02166 0.02172 0.02174 0.02180 0.02204 Eigenvalues --- 0.02209 0.02213 0.02232 0.02266 0.02294 Eigenvalues --- 0.02325 0.02444 0.02448 0.02480 0.02624 Eigenvalues --- 0.03778 0.05110 0.05481 0.06928 0.07114 Eigenvalues --- 0.07587 0.08442 0.09274 0.12234 0.13017 Eigenvalues --- 0.15725 0.15983 0.15995 0.16000 0.16000 Eigenvalues --- 0.16000 0.16002 0.16007 0.16018 0.16103 Eigenvalues --- 0.16199 0.17272 0.20423 0.22032 0.22137 Eigenvalues --- 0.22479 0.22960 0.23385 0.23520 0.23662 Eigenvalues --- 0.23752 0.23975 0.24338 0.24911 0.24988 Eigenvalues --- 0.24996 0.25028 0.25188 0.25469 0.26067 Eigenvalues --- 0.26252 0.26467 0.28097 0.29667 0.32862 Eigenvalues --- 0.34183 0.34406 0.34833 0.34866 0.34949 Eigenvalues --- 0.35045 0.35140 0.35173 0.35284 0.35417 Eigenvalues --- 0.35592 0.35661 0.35974 0.36227 0.36955 Eigenvalues --- 0.39374 0.41042 0.41411 0.41713 0.42284 Eigenvalues --- 0.43290 0.43847 0.44154 0.45162 0.45215 Eigenvalues --- 0.45952 0.46260 0.46681 0.46707 0.48140 Eigenvalues --- 0.48752 0.49256 0.50758 0.50830 0.51388 Eigenvalues --- 0.53090 0.53654 0.53773 0.54961 0.55902 Eigenvalues --- 0.58580 0.63171 1.22435 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 8 7 6 5 4 RFO step: Lambda=-3.76709542D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.69078 0.49427 -0.01574 -0.15115 -0.01816 Iteration 1 RMS(Cart)= 0.00499598 RMS(Int)= 0.00000657 Iteration 2 RMS(Cart)= 0.00001370 RMS(Int)= 0.00000031 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000031 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.37639 0.00003 0.00003 0.00025 0.00027 3.37666 R2 3.19323 -0.00005 0.00014 -0.00003 0.00011 3.19334 R3 2.55219 -0.00002 -0.00003 -0.00016 -0.00019 2.55199 R4 2.59452 -0.00003 0.00046 -0.00063 -0.00017 2.59435 R5 1.82770 -0.00015 0.00030 -0.00049 -0.00019 1.82752 R6 2.67638 0.00015 -0.00011 0.00062 0.00051 2.67689 R7 2.57135 0.00007 -0.00013 0.00023 0.00010 2.57145 R8 2.49897 -0.00009 0.00017 -0.00044 -0.00027 2.49871 R9 2.57348 -0.00004 0.00020 -0.00027 -0.00006 2.57342 R10 2.50387 -0.00002 0.00005 -0.00011 -0.00006 2.50381 R11 2.55171 0.00003 -0.00004 0.00018 0.00014 2.55185 R12 2.72696 -0.00007 0.00000 -0.00023 -0.00023 2.72673 R13 2.53997 -0.00001 0.00010 -0.00021 -0.00011 2.53986 R14 2.53769 0.00007 -0.00026 0.00040 0.00014 2.53783 R15 2.20875 0.00005 -0.00005 0.00007 0.00002 2.20877 R16 2.04374 -0.00008 0.00026 -0.00047 -0.00021 2.04353 R17 2.04150 -0.00009 0.00022 -0.00040 -0.00018 2.04132 R18 2.93088 -0.00014 0.00011 -0.00047 -0.00036 2.93052 R19 2.05684 -0.00004 0.00021 -0.00035 -0.00014 2.05670 R20 2.06535 -0.00007 0.00024 -0.00040 -0.00016 2.06518 R21 2.94972 -0.00004 -0.00072 0.00063 -0.00009 2.94963 R22 2.79091 0.00002 0.00013 -0.00002 0.00010 2.79101 R23 2.63842 -0.00002 0.00010 -0.00018 -0.00008 2.63833 R24 2.63489 0.00004 -0.00036 0.00055 0.00019 2.63508 R25 2.62341 0.00001 0.00003 0.00001 0.00004 2.62345 R26 2.04709 -0.00006 0.00017 -0.00030 -0.00013 2.04696 R27 2.63850 0.00007 -0.00016 0.00043 0.00028 2.63877 R28 2.60727 0.00003 0.00005 -0.00024 -0.00019 2.60708 R29 2.05819 -0.00005 0.00016 -0.00030 -0.00014 2.05805 R30 2.58739 -0.00004 0.00002 -0.00029 -0.00027 2.58712 R31 2.60820 0.00004 -0.00016 0.00023 0.00007 2.60827 R32 2.05043 -0.00005 0.00019 -0.00030 -0.00011 2.05032 R33 2.65082 -0.00003 0.00011 -0.00029 -0.00018 2.65064 R34 2.04411 -0.00007 0.00018 -0.00034 -0.00016 2.04395 R35 2.76906 0.00003 -0.00006 0.00017 0.00011 2.76917 R36 2.65086 0.00003 -0.00008 0.00013 0.00005 2.65091 R37 2.65202 0.00002 -0.00004 0.00015 0.00011 2.65213 R38 2.61653 -0.00000 0.00001 -0.00008 -0.00007 2.61646 R39 2.05068 -0.00008 0.00025 -0.00042 -0.00017 2.05051 R40 2.65203 0.00001 -0.00004 0.00011 0.00007 2.65210 R41 2.04934 -0.00007 0.00020 -0.00034 -0.00015 2.04919 R42 2.65321 0.00004 -0.00005 0.00012 0.00006 2.65327 R43 2.69235 -0.00006 0.00012 -0.00026 -0.00014 2.69221 R44 2.61515 -0.00002 0.00004 -0.00014 -0.00010 2.61504 R45 2.04980 -0.00006 0.00019 -0.00032 -0.00013 2.04967 R46 2.04939 -0.00006 0.00018 -0.00033 -0.00015 2.04924 A1 1.54880 0.00003 -0.00007 0.00005 -0.00003 1.54877 A2 1.89542 0.00005 -0.00033 0.00049 0.00016 1.89557 A3 1.78296 -0.00010 0.00065 -0.00103 -0.00038 1.78258 A4 1.77532 -0.00014 0.00083 -0.00141 -0.00058 1.77474 A5 1.91560 0.00009 -0.00048 0.00078 0.00029 1.91589 A6 2.10569 -0.00011 0.00016 -0.00059 -0.00044 2.10525 A7 2.25413 0.00003 0.00034 -0.00025 0.00009 2.25422 A8 1.95296 0.00001 -0.00001 0.00004 0.00003 1.95299 A9 2.02130 0.00014 -0.00090 0.00152 0.00061 2.02191 A10 2.14716 -0.00006 0.00041 -0.00066 -0.00025 2.14691 A11 2.11468 -0.00008 0.00049 -0.00084 -0.00036 2.11432 A12 1.92947 0.00001 -0.00009 0.00014 0.00005 1.92952 A13 2.21846 0.00001 0.00003 -0.00004 -0.00001 2.21846 A14 2.13525 -0.00002 0.00006 -0.00011 -0.00004 2.13521 A15 1.94439 -0.00015 0.00011 -0.00063 -0.00052 1.94387 A16 1.88178 0.00001 -0.00041 0.00034 -0.00007 1.88172 A17 1.91106 0.00010 0.00034 0.00014 0.00048 1.91153 A18 1.92792 0.00002 -0.00050 0.00046 -0.00004 1.92788 A19 1.88633 0.00006 0.00026 -0.00006 0.00020 1.88652 A20 1.91236 -0.00003 0.00021 -0.00026 -0.00005 1.91232 A21 1.81923 0.00006 0.00055 -0.00069 -0.00014 1.81910 A22 1.94242 0.00003 0.00024 0.00007 0.00031 1.94272 A23 1.95892 -0.00003 -0.00004 0.00015 0.00011 1.95902 A24 1.89899 -0.00013 -0.00040 0.00018 -0.00022 1.89877 A25 1.93195 -0.00001 -0.00001 0.00010 0.00009 1.93204 A26 1.91015 0.00007 -0.00031 0.00017 -0.00015 1.91000 A27 2.08942 0.00008 0.00050 -0.00015 0.00036 2.08978 A28 2.12162 -0.00006 -0.00060 0.00020 -0.00040 2.12122 A29 2.06585 -0.00002 0.00007 -0.00009 -0.00002 2.06583 A30 2.07772 0.00003 -0.00028 0.00043 0.00015 2.07787 A31 2.12477 -0.00002 0.00024 -0.00031 -0.00007 2.12470 A32 2.07927 -0.00001 -0.00000 -0.00006 -0.00007 2.07921 A33 2.06688 -0.00001 0.00004 -0.00005 -0.00002 2.06686 A34 2.08676 0.00005 -0.00020 0.00036 0.00015 2.08692 A35 2.12890 -0.00003 0.00019 -0.00034 -0.00015 2.12876 A36 2.06159 0.00000 0.00009 -0.00029 -0.00020 2.06139 A37 2.07106 -0.00002 0.00001 0.00004 0.00005 2.07111 A38 2.14984 0.00002 -0.00010 0.00026 0.00016 2.15000 A39 2.10252 -0.00001 -0.00033 0.00076 0.00043 2.10295 A40 2.05577 -0.00004 -0.00056 0.00056 -0.00000 2.05577 A41 2.09785 0.00001 0.00029 -0.00005 0.00024 2.09809 A42 2.12789 0.00003 0.00028 -0.00054 -0.00025 2.12764 A43 2.23293 0.00010 -0.00024 0.00059 0.00036 2.23328 A44 2.04303 -0.00005 -0.00002 -0.00015 -0.00017 2.04286 A45 2.00700 -0.00005 0.00026 -0.00045 -0.00019 2.00681 A46 1.96735 -0.00004 0.00006 -0.00013 -0.00007 1.96728 A47 2.18586 0.00008 -0.00007 0.00028 0.00020 2.18606 A48 2.12851 -0.00004 0.00001 -0.00013 -0.00012 2.12839 A49 1.95240 0.00001 -0.00001 0.00002 0.00001 1.95241 A50 2.09812 -0.00000 0.00015 -0.00009 0.00006 2.09817 A51 2.23263 -0.00001 -0.00013 0.00006 -0.00007 2.23256 A52 2.00309 -0.00002 0.00006 -0.00001 0.00005 2.00314 A53 2.09838 0.00004 -0.00010 0.00017 0.00007 2.09845 A54 2.18170 -0.00003 0.00005 -0.00016 -0.00011 2.18159 A55 2.12020 -0.00003 0.00014 -0.00024 -0.00010 2.12010 A56 2.08563 0.00002 -0.00009 0.00016 0.00007 2.08570 A57 2.07736 0.00001 -0.00005 0.00008 0.00002 2.07738 A58 2.10725 -0.00000 0.00002 -0.00002 0.00001 2.10726 A59 2.10362 0.00001 -0.00007 0.00008 0.00001 2.10363 A60 2.07230 -0.00001 0.00005 -0.00007 -0.00002 2.07229 A61 2.09063 -0.00003 0.00010 -0.00017 -0.00007 2.09056 A62 2.10087 0.00000 0.00005 -0.00006 -0.00002 2.10085 A63 2.09169 0.00002 -0.00015 0.00023 0.00008 2.09177 A64 2.09316 0.00004 -0.00017 0.00026 0.00009 2.09326 A65 2.09417 -0.00005 0.00007 -0.00016 -0.00010 2.09407 A66 2.09586 0.00001 0.00011 -0.00010 0.00000 2.09586 A67 2.09054 -0.00002 0.00012 -0.00018 -0.00005 2.09048 A68 2.09086 0.00002 -0.00015 0.00023 0.00008 2.09094 A69 2.10179 -0.00000 0.00003 -0.00006 -0.00003 2.10176 A70 2.10743 -0.00000 -0.00002 0.00002 -0.00000 2.10743 A71 2.07607 0.00001 -0.00012 0.00012 0.00000 2.07607 A72 2.09969 -0.00001 0.00014 -0.00014 0.00000 2.09969 A73 3.14036 0.00011 0.00112 0.00038 0.00150 3.14187 A74 3.14205 -0.00002 -0.00036 -0.00020 -0.00056 3.14149 D1 -0.01405 -0.00002 0.00101 -0.00221 -0.00120 -0.01525 D2 3.07004 -0.00001 0.00084 -0.00182 -0.00098 3.06905 D3 0.00509 0.00002 -0.00087 0.00186 0.00100 0.00609 D4 3.13858 0.00000 -0.00045 0.00067 0.00022 3.13881 D5 -2.98435 0.00005 0.00077 0.00056 0.00133 -2.98302 D6 -0.94031 -0.00005 0.00073 0.00041 0.00114 -0.93917 D7 1.20726 0.00004 0.00046 0.00079 0.00125 1.20851 D8 0.00343 -0.00001 0.00030 -0.00074 -0.00044 0.00299 D9 3.13427 0.00001 -0.00019 0.00048 0.00029 3.13456 D10 -0.01182 -0.00000 -0.00026 0.00033 0.00007 -0.01175 D11 3.13345 0.00001 -0.00045 0.00071 0.00026 3.13371 D12 -0.01313 -0.00002 0.00003 -0.00055 -0.00051 -0.01364 D13 -3.03285 -0.00002 -0.00013 -0.00003 -0.00016 -3.03301 D14 0.00601 0.00002 -0.00021 0.00081 0.00060 0.00661 D15 -3.12505 -0.00000 0.00027 -0.00039 -0.00011 -3.12516 D16 0.01660 0.00001 0.00014 0.00015 0.00029 0.01689 D17 -3.12847 0.00001 0.00032 -0.00020 0.00012 -3.12835 D18 3.02291 -0.00000 0.00030 -0.00044 -0.00014 3.02276 D19 -0.12216 -0.00001 0.00048 -0.00080 -0.00032 -0.12248 D20 1.72668 -0.00005 -0.00075 -0.00006 -0.00081 1.72587 D21 -0.39143 0.00001 0.00007 -0.00047 -0.00040 -0.39183 D22 -2.47091 -0.00001 -0.00014 -0.00044 -0.00058 -2.47149 D23 -1.26683 -0.00004 -0.00088 0.00049 -0.00038 -1.26722 D24 2.89825 0.00002 -0.00006 0.00009 0.00002 2.89827 D25 0.81876 -0.00000 -0.00027 0.00012 -0.00015 0.81861 D26 0.01929 0.00002 -0.00087 0.00193 0.00106 0.02035 D27 -3.06694 0.00001 -0.00070 0.00153 0.00084 -3.06611 D28 -0.01570 -0.00001 0.00020 -0.00050 -0.00029 -0.01599 D29 3.13133 -0.00001 0.00054 -0.00098 -0.00045 3.13088 D30 1.18375 0.00008 0.00512 0.00033 0.00544 1.18919 D31 -0.89014 0.00008 0.00474 0.00053 0.00527 -0.88487 D32 -2.98976 0.00007 0.00539 0.00015 0.00554 -2.98422 D33 -3.00843 0.00000 0.00434 0.00065 0.00499 -3.00343 D34 1.20087 0.00000 0.00397 0.00085 0.00482 1.20569 D35 -0.89875 -0.00000 0.00461 0.00048 0.00509 -0.89366 D36 -0.91647 0.00001 0.00447 0.00057 0.00504 -0.91144 D37 -2.99036 0.00001 0.00409 0.00077 0.00486 -2.98550 D38 1.19321 0.00001 0.00474 0.00040 0.00513 1.19834 D39 -0.08565 0.00003 -0.00001 0.00037 0.00037 -0.08528 D40 -3.10496 0.00006 0.00025 0.00074 0.00099 -3.10397 D41 1.90924 0.00005 0.00056 -0.00032 0.00024 1.90948 D42 -1.11007 0.00008 0.00081 0.00005 0.00086 -1.10921 D43 -2.26090 0.00000 0.00011 0.00001 0.00012 -2.26078 D44 1.00297 0.00003 0.00036 0.00038 0.00075 1.00371 D45 0.20896 0.00000 0.00001 0.00000 0.00001 0.20897 D46 -2.95739 -0.00000 0.00048 -0.00050 -0.00002 -2.95741 D47 -1.81566 -0.00005 -0.00065 0.00071 0.00006 -1.81560 D48 1.30118 -0.00005 -0.00018 0.00021 0.00003 1.30121 D49 2.37458 0.00007 0.00005 0.00032 0.00037 2.37495 D50 -0.79176 0.00006 0.00052 -0.00018 0.00034 -0.79142 D51 -3.03994 -0.00000 0.00060 -0.00068 -0.00009 -3.04003 D52 0.04385 0.00002 -0.00042 0.00051 0.00009 0.04394 D53 -0.01674 -0.00003 0.00030 -0.00102 -0.00072 -0.01746 D54 3.06705 -0.00001 -0.00071 0.00017 -0.00054 3.06651 D55 -0.01121 0.00004 -0.00079 0.00125 0.00045 -0.01075 D56 3.06840 0.00000 -0.00051 0.00064 0.00013 3.06854 D57 -3.03212 0.00006 -0.00057 0.00162 0.00104 -3.03107 D58 0.04749 0.00002 -0.00029 0.00101 0.00072 0.04822 D59 -3.13986 0.00002 -0.00053 0.00096 0.00044 -3.13942 D60 -0.03678 0.00001 0.00005 0.00005 0.00009 -0.03668 D61 0.05801 -0.00000 0.00045 -0.00019 0.00027 0.05828 D62 -3.12210 -0.00001 0.00103 -0.00110 -0.00008 -3.12217 D63 -3.12067 0.00001 0.00017 0.00002 0.00019 -3.12048 D64 0.05973 -0.00000 0.00010 -0.00002 0.00008 0.05981 D65 0.05986 0.00002 -0.00041 0.00095 0.00054 0.06040 D66 -3.04292 0.00000 -0.00048 0.00092 0.00044 -3.04249 D67 -0.02894 -0.00003 0.00043 -0.00098 -0.00056 -0.02950 D68 3.07196 -0.00001 0.00051 -0.00095 -0.00044 3.07152 D69 3.05380 -0.00004 0.00018 -0.00059 -0.00041 3.05339 D70 -0.02434 0.00000 -0.00008 0.00001 -0.00007 -0.02442 D71 0.03522 -0.00001 0.00029 -0.00065 -0.00036 0.03486 D72 3.11429 0.00000 0.00010 -0.00022 -0.00012 3.11417 D73 -3.08205 -0.00001 -0.00017 -0.00017 -0.00033 -3.08239 D74 -0.00299 0.00001 -0.00036 0.00027 -0.00009 -0.00308 D75 0.00477 -0.00001 0.00059 -0.00123 -0.00065 0.00413 D76 3.14063 -0.00001 0.00024 -0.00072 -0.00048 3.14015 D77 -3.12795 0.00001 0.00013 0.00008 0.00020 -3.12774 D78 0.00791 0.00001 -0.00022 0.00059 0.00037 0.00828 D79 -3.10018 0.00003 0.00027 0.00206 0.00233 -3.09785 D80 0.03888 0.00003 0.00037 0.00183 0.00220 0.04108 D81 0.04743 0.00003 0.00064 0.00152 0.00216 0.04960 D82 -3.09669 0.00003 0.00073 0.00130 0.00203 -3.09466 D83 3.14048 -0.00000 0.00011 -0.00014 -0.00004 3.14044 D84 0.00341 0.00000 0.00015 0.00001 0.00016 0.00356 D85 0.00140 0.00000 0.00001 0.00008 0.00009 0.00150 D86 -3.13567 0.00001 0.00005 0.00023 0.00029 -3.13538 D87 -3.14057 0.00000 -0.00011 0.00016 0.00005 -3.14053 D88 0.00125 0.00000 -0.00010 0.00016 0.00006 0.00131 D89 -0.00145 -0.00000 -0.00002 -0.00006 -0.00008 -0.00153 D90 3.14038 -0.00000 -0.00001 -0.00006 -0.00007 3.14030 D91 -0.00053 -0.00000 -0.00000 -0.00006 -0.00006 -0.00059 D92 -3.14045 0.00000 0.00002 0.00001 0.00003 -3.14042 D93 3.13662 -0.00001 -0.00004 -0.00021 -0.00025 3.13637 D94 -0.00330 -0.00000 -0.00002 -0.00014 -0.00016 -0.00346 D95 -0.00031 0.00000 -0.00000 0.00001 0.00001 -0.00031 D96 -3.14073 0.00000 -0.00001 0.00009 0.00007 -3.14066 D97 3.13961 -0.00000 -0.00002 -0.00006 -0.00008 3.13953 D98 -0.00081 0.00000 -0.00003 0.00002 -0.00001 -0.00082 D99 0.00027 -0.00000 -0.00001 0.00001 0.00001 0.00027 D100 -3.14117 -0.00000 -0.00001 0.00001 0.00000 -3.14117 D101 3.14069 -0.00000 0.00000 -0.00007 -0.00006 3.14063 D102 -0.00075 -0.00000 0.00000 -0.00007 -0.00006 -0.00081 D103 0.00062 0.00000 0.00002 0.00001 0.00003 0.00065 D104 -3.14121 0.00000 0.00001 0.00001 0.00002 -3.14118 D105 -3.14113 0.00000 0.00002 0.00001 0.00004 -3.14109 D106 0.00023 0.00000 0.00001 0.00001 0.00003 0.00026 Item Value Threshold Converged? Maximum Force 0.000154 0.000002 NO RMS Force 0.000045 0.000001 NO Maximum Displacement 0.029654 0.000006 NO RMS Displacement 0.004996 0.000004 NO Predicted change in Energy=-1.877874D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.180953 5.355728 7.777085 2 9 0 0.041833 7.362633 1.070209 3 9 0 2.825029 10.167221 4.826446 4 8 0 2.571740 5.934119 5.052858 5 1 0 1.622232 5.750623 5.050124 6 7 0 4.944101 6.175408 1.648038 7 7 0 4.795952 8.219941 2.636549 8 7 0 4.640961 7.225292 3.553683 9 7 0 1.772920 7.736372 8.787121 10 7 0 0.079602 9.101293 16.078018 11 6 0 4.978062 7.529729 1.520321 12 6 0 4.720300 6.023819 2.942372 13 6 0 4.280353 7.532025 4.916731 14 6 0 2.761287 7.334004 5.157753 15 6 0 1.972410 8.097931 4.048507 16 6 0 1.292655 7.379765 3.062915 17 6 0 0.698225 8.069751 2.015124 18 6 0 0.722681 9.463880 1.939741 19 6 0 1.423348 10.154918 2.906618 20 6 0 2.043953 9.485184 3.926710 21 6 0 2.371182 7.853177 6.484262 22 6 0 2.088178 7.133911 7.627774 23 6 0 1.811204 5.511669 9.418590 24 6 0 1.627850 6.852416 9.787679 25 6 0 1.296248 7.314519 11.138178 26 6 0 1.189659 6.419388 12.212993 27 6 0 0.876827 6.872873 13.483238 28 6 0 0.664061 8.242795 13.701557 29 6 0 0.769389 9.147254 12.632809 30 6 0 1.082633 8.682516 11.367560 31 6 0 0.343064 8.714226 15.007066 32 1 0 5.151177 8.028283 0.576460 33 1 0 4.612659 5.093430 3.480576 34 1 0 1.261833 6.297005 3.066022 35 1 0 0.160499 9.954103 1.146196 36 1 0 2.316090 8.931031 6.595521 37 1 0 1.733594 4.633280 10.044926 38 1 0 1.355527 5.357405 12.064395 39 1 0 0.797013 6.175787 14.310035 40 1 0 0.604907 10.205587 12.804048 41 1 0 1.166527 9.373545 10.536062 42 1 0 4.565219 8.564072 5.112328 43 1 0 4.821063 6.868090 5.595802 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.320225 0.000000 3 F 5.680807 5.451716 0.000000 4 O 2.812235 4.929764 4.246712 0.000000 5 H 2.811481 4.575584 4.582913 0.967080 0.000000 6 N 6.772893 5.076970 5.525152 4.156815 4.773829 7 N 6.439491 5.078390 3.531584 4.001331 4.689923 8 N 5.232976 5.228622 3.684085 2.862924 3.677869 9 N 2.618040 7.917517 4.764757 4.222671 4.234508 10 N 9.346144 15.108232 11.630625 11.738650 11.628462 11 C 7.190076 4.959524 4.745774 4.562365 5.185203 12 C 5.501734 5.213969 4.930473 3.013056 3.757031 13 C 4.162376 5.726210 3.011706 2.343329 3.202623 14 C 3.333356 4.909610 2.853234 1.416548 1.953491 15 C 4.633083 3.624645 2.369411 2.459674 2.575989 16 C 5.206650 2.352812 3.637049 2.772332 2.590700 17 C 6.539465 1.350456 4.101976 4.159183 3.929806 18 C 7.285469 2.373790 3.639728 5.056651 4.926658 19 C 6.879509 3.616329 2.377099 4.872400 4.902243 20 C 5.647705 4.083296 1.372872 3.762556 3.922609 21 C 2.818657 5.914260 2.882557 2.402483 2.653000 22 C 1.786851 6.873246 4.194205 2.881584 2.962241 23 C 1.689843 8.732251 6.617386 4.451572 4.379075 24 C 2.566805 8.875250 6.085639 4.914543 4.863991 25 C 3.989550 10.145929 7.093169 6.368948 6.294159 26 C 4.668117 11.241390 8.442853 7.308432 7.207015 27 C 6.046706 12.450718 9.465108 8.650162 8.540052 28 C 6.762801 12.677255 9.334923 9.152552 9.054076 29 C 6.320304 11.722113 8.136664 8.427833 8.352338 30 C 5.016506 10.433637 6.930113 7.046033 6.985496 31 C 8.181074 14.005482 10.579054 10.572713 10.467087 32 H 8.234913 5.176126 5.296074 5.574689 6.136356 33 H 4.943883 5.643722 5.545298 2.710015 3.440645 34 H 4.891309 2.570454 4.530038 2.407293 2.089279 35 H 8.318412 2.595298 4.548557 6.102160 5.920014 36 H 3.767910 6.177474 2.217388 3.380332 3.603427 37 H 2.421810 9.531892 7.684287 5.226415 5.119462 38 H 4.366046 11.252505 8.813721 7.139568 7.030345 39 H 6.728092 13.314349 10.487271 9.428860 9.306326 40 H 7.160685 12.086456 8.280855 9.066136 9.000277 41 H 4.978340 9.742232 5.998355 6.623428 6.590049 42 H 4.804074 6.184109 2.383290 3.300628 4.071921 43 H 3.743716 6.600501 3.931962 2.495305 3.432058 6 7 8 9 10 6 N 0.000000 7 N 2.275789 0.000000 8 N 2.196732 1.361794 0.000000 9 N 7.966147 6.870379 5.989637 0.000000 10 N 15.506400 14.272135 13.460474 7.608384 0.000000 11 C 1.360754 1.324960 2.083477 7.944937 15.439924 12 C 1.322258 2.218604 1.350383 6.766164 14.267169 13 C 3.600739 2.436863 1.442922 4.616156 12.028434 14 C 4.292449 3.358753 2.473467 3.782999 11.382747 15 C 4.276598 3.159257 2.850880 4.756573 12.218780 16 C 4.097000 3.627779 3.387606 5.755377 13.184387 17 C 4.663770 4.147299 4.315720 6.864842 14.114239 18 C 5.359060 4.315607 4.792599 7.139601 14.157538 19 C 5.460423 3.897632 4.399368 6.368036 13.281625 20 C 4.955584 3.292242 3.462761 5.172562 12.315045 21 C 5.729213 4.562776 3.759579 2.382167 9.942298 22 C 6.695690 5.781335 4.808667 1.344036 8.905705 23 C 8.404586 7.889204 6.733585 2.312904 7.760917 24 C 8.815306 7.940130 6.934017 1.342960 6.857323 25 C 10.230696 9.238258 8.289731 2.435702 5.392106 26 C 11.214885 10.390170 9.356529 3.716348 4.833555 27 C 12.533999 11.611408 10.624923 4.858202 3.512023 28 C 12.956857 11.811327 10.946707 5.063369 2.593488 29 C 12.121273 10.816577 10.055523 4.217461 3.513884 30 C 10.754795 9.499119 8.708724 2.833787 4.834238 31 C 14.355444 13.156832 12.323508 6.456656 1.168833 32 H 2.150420 2.099258 3.125535 8.883288 16.345352 33 H 2.153770 3.243616 2.133303 6.573331 13.975232 34 H 3.947728 4.046249 3.538084 5.921484 13.363149 35 H 6.116635 5.168742 5.772083 8.118003 14.956374 36 H 6.243195 4.725339 4.191342 2.554478 9.744158 37 H 9.121032 8.782154 7.570175 3.348552 7.687459 38 H 11.047510 10.436232 9.312106 4.071146 5.635055 39 H 13.323832 12.507612 11.470681 5.821546 3.492710 40 H 12.630419 11.175227 10.523362 4.857672 3.494895 41 H 10.173254 8.769597 8.089518 2.471202 5.654096 42 H 4.224993 2.510209 2.056075 4.688936 11.859836 43 H 4.009961 3.253508 2.080933 4.497734 11.719449 11 12 13 14 15 11 C 0.000000 12 C 2.087208 0.000000 13 C 3.467334 2.523159 0.000000 14 C 4.264190 3.234537 1.550763 0.000000 15 C 3.968441 3.616127 2.529952 1.560877 0.000000 16 C 3.998038 3.688072 3.519397 2.558774 1.396146 17 C 4.342056 4.606812 4.641132 3.830622 2.399790 18 C 4.693092 5.368449 5.025093 4.364389 2.806160 19 C 4.631352 5.285560 4.368363 3.849058 2.415901 20 C 4.268900 4.484730 3.129929 2.580235 1.394426 21 C 5.616151 4.627082 2.491029 1.476939 2.480287 22 C 6.768241 5.487564 3.509114 2.567901 3.708623 23 C 8.745525 7.118042 5.517723 4.730570 5.962594 24 C 8.946054 7.556987 5.587824 4.790910 5.882867 25 C 10.300740 8.975593 6.903520 6.157288 7.164800 26 C 11.398162 9.928057 8.001612 7.285805 8.371920 27 C 12.663450 11.251801 9.241402 8.548540 9.576806 28 C 12.942240 11.710550 9.526590 8.844254 9.742388 29 C 11.992360 10.921085 8.629814 7.945564 8.731470 30 C 10.652295 9.554322 7.291244 6.572523 7.396078 31 C 14.310085 13.113174 10.895628 10.235321 11.096153 32 H 1.081388 3.130667 4.454499 5.213622 4.707922 33 H 3.148281 1.080219 2.849511 3.355692 4.039862 34 H 4.209413 3.471442 3.749915 2.774720 2.171068 35 H 5.406151 6.282131 6.087412 5.451753 3.892532 36 H 5.899779 5.251438 2.938346 2.194510 2.701749 37 H 9.569999 7.829449 6.417716 5.677545 6.929493 38 H 11.358665 9.745620 8.023259 7.320165 8.493850 39 H 13.523724 12.026597 10.109758 9.432079 10.505958 40 H 12.393837 11.475029 9.103110 8.447591 9.108884 41 H 9.960474 9.028515 6.683112 5.969019 6.660706 42 H 3.760694 3.344495 1.088360 2.183873 2.841066 43 H 4.131823 2.786330 1.092848 2.156767 3.467197 16 17 18 19 20 16 C 0.000000 17 C 1.388270 0.000000 18 C 2.435144 1.396380 0.000000 19 C 2.782622 2.380858 1.379608 0.000000 20 C 2.396536 2.732873 2.386265 1.369044 0.000000 21 C 3.618419 4.776911 5.095546 4.358433 3.051491 22 C 4.640177 5.857440 6.296591 5.644271 4.385010 23 C 6.644794 7.911625 8.528659 8.007245 6.782606 24 C 6.753733 7.922040 8.320409 7.635270 6.438600 25 C 8.075528 9.173774 9.463613 8.708766 7.568099 26 C 9.200917 10.342231 10.725051 10.030823 8.876453 27 C 10.440929 11.531785 11.831712 11.087624 9.975650 28 C 10.692084 11.687764 11.825176 10.989241 9.949636 29 C 9.745804 10.672456 10.697856 9.800094 8.805389 30 C 8.408829 9.380368 9.466988 8.594858 7.545506 31 C 12.055923 13.012765 13.094315 12.233702 11.236623 32 H 4.635864 4.679771 4.850882 4.883536 4.795996 33 H 4.052678 5.131162 6.050366 6.009974 5.107327 34 H 1.083203 2.136509 3.404158 3.864581 3.393668 35 H 3.403352 2.143588 1.089073 2.175821 3.390950 36 H 3.991635 4.933490 4.949663 3.987843 2.739287 37 H 7.515722 8.795398 9.489502 9.029960 7.814721 38 H 9.226080 10.429608 10.944051 10.338550 9.150651 39 H 11.322232 12.440326 12.800049 12.093953 10.969066 40 H 10.166019 10.998699 10.890233 9.931341 9.022027 41 H 7.735567 8.632819 8.608246 7.673651 6.668274 42 H 4.038856 4.979022 5.063601 4.155394 2.934436 43 H 4.373443 5.591336 6.074673 5.438697 4.165020 21 22 23 24 25 21 C 0.000000 22 C 1.380237 0.000000 23 C 3.795591 2.432161 0.000000 24 C 3.530811 2.226282 1.402658 0.000000 25 C 4.806721 3.603152 2.544097 1.465382 0.000000 26 C 6.022467 4.726745 3.003159 2.502334 1.402800 27 C 7.223556 5.985146 4.387175 3.771155 2.422864 28 C 7.426668 6.336289 5.207571 4.263857 2.798619 29 C 6.484212 5.553659 4.963272 3.754730 2.422895 30 C 5.118082 4.170767 3.792568 2.478417 1.403447 31 C 8.803003 7.745758 6.606276 5.688498 4.223274 32 H 6.531552 7.739696 9.781208 9.931922 11.265870 33 H 4.654305 5.266481 6.578988 7.196018 8.635432 34 H 3.916209 4.710929 6.424460 6.754490 8.136106 35 H 6.147841 7.326683 9.533758 9.297785 10.396972 36 H 1.084981 2.084977 4.462809 3.870942 4.928379 37 H 4.842786 3.495927 1.081613 2.236497 2.928397 38 H 6.196638 4.834911 2.689187 2.737271 2.166031 39 H 8.156860 6.872970 5.039432 4.647561 3.406850 40 H 6.970886 6.199120 5.911797 4.624786 3.407543 41 H 4.492193 3.784645 4.071663 2.670016 2.149177 42 H 2.683537 3.809010 5.953625 5.780727 6.968387 43 H 2.785979 3.415879 5.051023 5.269601 6.583430 26 27 28 29 30 26 C 0.000000 27 C 1.384570 0.000000 28 C 2.411822 1.403431 0.000000 29 C 2.791796 2.430552 1.404052 0.000000 30 C 2.418256 2.791641 2.411659 1.383820 0.000000 31 C 3.713469 2.448987 1.424655 2.450789 3.714024 32 H 12.397221 13.645145 13.872577 12.876634 11.551143 33 H 9.472603 10.824791 11.400806 10.722294 9.356663 34 H 9.148075 10.440223 10.828575 9.994491 8.639347 35 H 11.663078 12.736157 12.681452 11.531003 10.341351 36 H 6.255653 7.331312 7.327934 6.236015 4.935132 37 H 2.861217 4.191875 5.248185 5.291766 4.309225 38 H 1.085082 2.130472 3.388790 3.876804 3.408286 39 H 2.147346 1.084386 2.158806 3.412252 3.876007 40 H 3.876413 3.412070 2.159067 1.084641 2.147432 41 H 3.397010 3.875969 3.398738 2.145990 1.084411 42 H 8.149449 9.302501 9.439126 8.444291 7.160332 43 H 7.561458 8.818654 9.212694 8.433867 7.112045 31 32 33 34 35 31 C 0.000000 32 H 15.225993 0.000000 33 H 12.814039 4.163803 0.000000 34 H 12.217841 4.931759 3.584478 0.000000 35 H 13.917411 5.379614 6.992653 4.274697 0.000000 36 H 8.642565 6.714296 5.450164 4.528456 5.948814 37 H 6.573472 10.623454 7.182718 7.189968 10.486809 38 H 4.577406 12.390045 9.184800 9.047782 11.906502 39 H 2.671253 14.525894 11.532903 11.254270 13.710123 40 H 2.673202 13.225851 11.363246 10.513692 11.669029 41 H 4.593764 10.811144 8.942879 8.079337 9.461433 42 H 10.758949 4.604836 3.835391 4.498813 6.088016 43 H 10.584545 5.162250 2.768940 4.403868 7.144462 36 37 38 39 40 36 H 0.000000 37 H 5.541512 0.000000 38 H 6.603187 2.178428 0.000000 39 H 8.331428 4.631163 2.454503 0.000000 40 H 6.564941 6.319596 4.961390 4.306296 0.000000 41 H 4.128581 4.799259 4.301268 4.960350 2.480216 42 H 2.719025 6.913736 8.301571 10.222578 8.805748 43 H 3.395593 5.858459 7.492317 9.623415 8.992979 41 42 43 41 H 0.000000 42 H 6.451607 0.000000 43 H 6.636197 1.782010 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): 0.3452196 0.0570170 0.0542971 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 2809.5501386293 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 : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ 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-127091.chk" B after Tr= -0.001490 0.000038 0.000457 Rot= 1.000000 0.000014 0.000015 0.000066 Ang= 0.01 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36939243. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 193. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 2557 372. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 568. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 3246 1124. Error on total polarization charges = 0.00950 SCF Done: E(RM06L) = -1754.61657121 A.U. after 11 cycles NFock= 11 Conv=0.34D-08 -V/T= 2.0065 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000034598 0.000048379 0.000062418 2 9 -0.000008637 -0.000029380 -0.000028260 3 9 0.000019728 -0.000009171 -0.000022724 4 8 -0.000086106 -0.000004102 0.000028910 5 1 0.000052570 0.000006235 -0.000011881 6 7 0.000036335 0.000048470 -0.000058068 7 7 0.000071304 -0.000121620 -0.000031508 8 7 0.000006871 -0.000036433 0.000043960 9 7 0.000039604 0.000015686 0.000004930 10 7 -0.000000417 0.000001656 0.000032713 11 6 -0.000027719 0.000075064 -0.000142281 12 6 -0.000016539 0.000015977 0.000120833 13 6 -0.000025635 -0.000002140 0.000048679 14 6 -0.000017392 0.000021746 0.000031937 15 6 0.000015111 -0.000026774 0.000066375 16 6 0.000022894 0.000024455 -0.000008333 17 6 -0.000005277 0.000040779 -0.000012969 18 6 -0.000005276 -0.000072345 -0.000012802 19 6 0.000025990 0.000118712 0.000030474 20 6 -0.000021536 -0.000046345 -0.000016526 21 6 -0.000020117 -0.000064672 -0.000030456 22 6 -0.000019011 -0.000034668 -0.000024389 23 6 -0.000040249 -0.000030942 -0.000087559 24 6 0.000012094 0.000025727 0.000053431 25 6 -0.000011160 0.000025594 0.000004888 26 6 0.000023375 -0.000037256 -0.000042039 27 6 -0.000014907 0.000016272 0.000061342 28 6 0.000010858 -0.000033119 -0.000003823 29 6 -0.000011724 0.000052155 0.000030944 30 6 -0.000003227 -0.000050465 -0.000047048 31 6 -0.000012133 0.000015919 -0.000043531 32 1 0.000005351 -0.000004225 -0.000013351 33 1 0.000002471 0.000021648 0.000020123 34 1 -0.000017800 0.000005989 0.000017404 35 1 -0.000005611 -0.000015370 0.000000977 36 1 0.000006716 -0.000008517 0.000002070 37 1 -0.000014355 0.000005217 -0.000010548 38 1 0.000000105 0.000018459 0.000003709 39 1 -0.000002230 0.000012379 -0.000014652 40 1 0.000000189 -0.000016716 -0.000006323 41 1 -0.000003035 0.000005376 0.000005495 42 1 0.000019487 -0.000003647 -0.000012278 43 1 -0.000015559 0.000026012 0.000009738 ------------------------------------------------------------------- Cartesian Forces: Max 0.000142281 RMS 0.000037574 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000142846 RMS 0.000027758 Search for a local minimum. Step number 9 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 DE= -1.25D-06 DEPred=-1.88D-06 R= 6.67D-01 TightC=F SS= 1.41D+00 RLast= 1.69D-02 DXNew= 6.2814D-01 5.0611D-02 Trust test= 6.67D-01 RLast= 1.69D-02 DXMaxT set to 3.73D-01 ITU= 1 1 1 0 1 0 -1 1 0 Eigenvalues --- 0.00543 0.00728 0.01014 0.01098 0.01185 Eigenvalues --- 0.01351 0.01499 0.01570 0.01673 0.01743 Eigenvalues --- 0.01774 0.01801 0.01826 0.02005 0.02044 Eigenvalues --- 0.02049 0.02103 0.02122 0.02130 0.02162 Eigenvalues --- 0.02170 0.02173 0.02178 0.02204 0.02207 Eigenvalues --- 0.02210 0.02213 0.02249 0.02266 0.02293 Eigenvalues --- 0.02325 0.02436 0.02453 0.02480 0.02651 Eigenvalues --- 0.03703 0.05128 0.05484 0.06940 0.07117 Eigenvalues --- 0.07629 0.08543 0.09305 0.12302 0.13508 Eigenvalues --- 0.15824 0.15981 0.15989 0.16000 0.16000 Eigenvalues --- 0.16000 0.16002 0.16009 0.16034 0.16090 Eigenvalues --- 0.16271 0.17236 0.20544 0.22046 0.22194 Eigenvalues --- 0.22690 0.22962 0.23506 0.23538 0.23633 Eigenvalues --- 0.23667 0.24014 0.24828 0.24916 0.24973 Eigenvalues --- 0.24994 0.25026 0.25356 0.25488 0.26096 Eigenvalues --- 0.26331 0.26493 0.28193 0.32796 0.33510 Eigenvalues --- 0.34169 0.34428 0.34828 0.34833 0.35032 Eigenvalues --- 0.35136 0.35164 0.35210 0.35272 0.35416 Eigenvalues --- 0.35587 0.35715 0.35940 0.36266 0.37257 Eigenvalues --- 0.40107 0.40582 0.41431 0.41689 0.42289 Eigenvalues --- 0.43413 0.43854 0.44169 0.45143 0.45252 Eigenvalues --- 0.45877 0.46241 0.46673 0.46701 0.48431 Eigenvalues --- 0.48732 0.49279 0.50765 0.51118 0.51614 Eigenvalues --- 0.53124 0.53170 0.53786 0.54955 0.55981 Eigenvalues --- 0.58868 0.66545 1.22415 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 9 8 7 6 5 4 RFO step: Lambda=-1.08202480D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.00390 0.15422 -0.11962 -0.03039 0.00635 RFO-DIIS coefs: -0.01447 Iteration 1 RMS(Cart)= 0.00206059 RMS(Int)= 0.00000096 Iteration 2 RMS(Cart)= 0.00000173 RMS(Int)= 0.00000015 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000015 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.37666 -0.00004 0.00013 -0.00021 -0.00008 3.37658 R2 3.19334 -0.00007 0.00014 -0.00030 -0.00016 3.19318 R3 2.55199 0.00004 -0.00010 0.00015 0.00004 2.55203 R4 2.59435 -0.00001 -0.00006 0.00020 0.00014 2.59450 R5 1.82752 -0.00005 0.00004 -0.00013 -0.00009 1.82742 R6 2.67689 0.00000 0.00014 -0.00008 0.00006 2.67695 R7 2.57145 -0.00001 -0.00000 0.00001 0.00001 2.57146 R8 2.49871 0.00014 -0.00009 0.00016 0.00007 2.49878 R9 2.57342 0.00006 0.00000 0.00002 0.00002 2.57344 R10 2.50381 0.00002 -0.00002 0.00003 0.00002 2.50383 R11 2.55185 -0.00007 0.00006 -0.00011 -0.00005 2.55180 R12 2.72673 0.00008 -0.00007 0.00014 0.00007 2.72679 R13 2.53986 0.00002 -0.00004 0.00009 0.00005 2.53991 R14 2.53783 0.00002 0.00002 -0.00002 -0.00000 2.53782 R15 2.20877 0.00003 -0.00001 0.00002 0.00002 2.20879 R16 2.04353 0.00001 -0.00000 -0.00002 -0.00002 2.04350 R17 2.04132 -0.00001 0.00001 -0.00007 -0.00005 2.04126 R18 2.93052 0.00005 -0.00001 0.00007 0.00005 2.93057 R19 2.05670 0.00000 0.00001 -0.00005 -0.00004 2.05667 R20 2.06518 -0.00002 0.00001 -0.00007 -0.00006 2.06512 R21 2.94963 -0.00002 -0.00003 -0.00018 -0.00021 2.94942 R22 2.79101 -0.00006 0.00006 -0.00011 -0.00004 2.79097 R23 2.63833 -0.00001 -0.00001 0.00000 -0.00001 2.63832 R24 2.63508 0.00000 0.00006 -0.00008 -0.00001 2.63507 R25 2.62345 0.00001 0.00001 -0.00000 0.00001 2.62346 R26 2.04696 -0.00001 0.00002 -0.00005 -0.00004 2.04692 R27 2.63877 -0.00002 0.00007 -0.00008 -0.00002 2.63876 R28 2.60708 0.00007 -0.00013 0.00027 0.00014 2.60722 R29 2.05805 -0.00000 -0.00000 -0.00002 -0.00003 2.05803 R30 2.58712 0.00003 -0.00011 0.00011 0.00001 2.58713 R31 2.60827 -0.00002 0.00001 -0.00006 -0.00005 2.60822 R32 2.05032 -0.00001 -0.00001 -0.00000 -0.00001 2.05030 R33 2.65064 0.00002 -0.00008 0.00013 0.00005 2.65069 R34 2.04395 -0.00001 0.00000 -0.00005 -0.00004 2.04391 R35 2.76917 -0.00001 0.00002 -0.00002 -0.00000 2.76917 R36 2.65091 0.00000 -0.00000 0.00001 0.00001 2.65092 R37 2.65213 -0.00003 0.00003 -0.00005 -0.00002 2.65211 R38 2.61646 0.00004 -0.00003 0.00007 0.00005 2.61650 R39 2.05051 -0.00002 0.00002 -0.00008 -0.00006 2.05045 R40 2.65210 -0.00001 0.00002 -0.00002 -0.00001 2.65209 R41 2.04919 -0.00002 0.00002 -0.00007 -0.00006 2.04914 R42 2.65327 0.00001 0.00000 0.00002 0.00002 2.65330 R43 2.69221 -0.00000 -0.00001 -0.00001 -0.00003 2.69218 R44 2.61504 0.00003 -0.00003 0.00004 0.00002 2.61506 R45 2.04967 -0.00002 0.00002 -0.00008 -0.00006 2.04962 R46 2.04924 -0.00000 0.00000 -0.00003 -0.00003 2.04921 A1 1.54877 0.00001 -0.00004 0.00008 0.00004 1.54881 A2 1.89557 0.00001 -0.00008 0.00016 0.00007 1.89565 A3 1.78258 0.00004 -0.00003 0.00004 0.00002 1.78260 A4 1.77474 0.00012 -0.00007 0.00019 0.00012 1.77486 A5 1.91589 -0.00007 0.00002 -0.00010 -0.00008 1.91582 A6 2.10525 0.00009 -0.00008 0.00020 0.00013 2.10538 A7 2.25422 -0.00002 0.00005 -0.00007 -0.00002 2.25421 A8 1.95299 -0.00002 0.00001 -0.00002 -0.00001 1.95298 A9 2.02191 -0.00011 0.00007 -0.00017 -0.00009 2.02181 A10 2.14691 0.00005 -0.00003 0.00006 0.00003 2.14694 A11 2.11432 0.00006 -0.00005 0.00010 0.00006 2.11438 A12 1.92952 0.00001 0.00001 0.00004 0.00005 1.92956 A13 2.21846 0.00002 -0.00004 0.00011 0.00007 2.21853 A14 2.13521 -0.00003 0.00003 -0.00015 -0.00012 2.13509 A15 1.94387 0.00008 0.00002 0.00006 0.00008 1.94395 A16 1.88172 -0.00003 0.00013 -0.00019 -0.00006 1.88166 A17 1.91153 -0.00002 -0.00011 0.00018 0.00007 1.91160 A18 1.92788 -0.00000 0.00006 0.00000 0.00006 1.92794 A19 1.88652 -0.00004 -0.00012 0.00005 -0.00007 1.88645 A20 1.91232 0.00000 0.00002 -0.00010 -0.00008 1.91224 A21 1.81910 0.00003 -0.00015 0.00030 0.00015 1.81925 A22 1.94272 -0.00001 -0.00006 0.00019 0.00013 1.94285 A23 1.95902 -0.00004 -0.00009 -0.00013 -0.00022 1.95881 A24 1.89877 0.00000 0.00016 -0.00004 0.00011 1.89889 A25 1.93204 -0.00001 0.00017 -0.00023 -0.00005 1.93199 A26 1.91000 0.00002 -0.00003 -0.00007 -0.00010 1.90990 A27 2.08978 -0.00001 0.00000 0.00022 0.00023 2.09001 A28 2.12122 0.00003 -0.00003 -0.00008 -0.00012 2.12110 A29 2.06583 -0.00002 0.00003 -0.00015 -0.00012 2.06572 A30 2.07787 0.00003 0.00004 -0.00002 0.00001 2.07788 A31 2.12470 -0.00002 -0.00002 0.00004 0.00002 2.12472 A32 2.07921 -0.00001 -0.00003 0.00001 -0.00002 2.07919 A33 2.06686 -0.00001 0.00002 -0.00006 -0.00003 2.06683 A34 2.08692 0.00002 0.00000 0.00004 0.00004 2.08696 A35 2.12876 -0.00001 -0.00003 0.00001 -0.00002 2.12874 A36 2.06139 0.00003 -0.00013 0.00027 0.00014 2.06153 A37 2.07111 -0.00003 0.00007 -0.00023 -0.00015 2.07095 A38 2.15000 0.00000 0.00005 -0.00004 0.00001 2.15001 A39 2.10295 -0.00006 0.00028 -0.00060 -0.00032 2.10263 A40 2.05577 -0.00002 0.00010 -0.00035 -0.00025 2.05552 A41 2.09809 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0.00004 0.00001 2.10364 A60 2.07229 0.00000 0.00001 -0.00001 0.00001 2.07229 A61 2.09056 -0.00001 0.00001 -0.00004 -0.00003 2.09053 A62 2.10085 0.00000 0.00001 -0.00000 0.00000 2.10086 A63 2.09177 0.00001 -0.00002 0.00005 0.00003 2.09179 A64 2.09326 0.00001 -0.00003 0.00007 0.00004 2.09330 A65 2.09407 0.00000 0.00001 -0.00003 -0.00003 2.09404 A66 2.09586 -0.00001 0.00002 -0.00004 -0.00002 2.09584 A67 2.09048 -0.00001 0.00002 -0.00005 -0.00003 2.09045 A68 2.09094 0.00001 -0.00002 0.00005 0.00003 2.09097 A69 2.10176 0.00000 0.00000 0.00000 0.00000 2.10177 A70 2.10743 0.00000 -0.00000 -0.00000 -0.00000 2.10743 A71 2.07607 0.00001 -0.00004 0.00007 0.00003 2.07609 A72 2.09969 -0.00001 0.00004 -0.00007 -0.00002 2.09967 A73 3.14187 -0.00003 0.00001 -0.00030 -0.00029 3.14157 A74 3.14149 0.00002 0.00011 0.00028 0.00040 3.14189 D1 -0.01525 0.00003 -0.00022 0.00135 0.00113 -0.01411 D2 3.06905 0.00002 -0.00022 0.00126 0.00104 3.07009 D3 0.00609 -0.00003 0.00020 -0.00138 -0.00118 0.00491 D4 3.13881 -0.00001 0.00005 -0.00066 -0.00062 3.13819 D5 -2.98302 -0.00000 0.00038 0.00033 0.00071 -2.98231 D6 -0.93917 0.00001 0.00045 0.00054 0.00099 -0.93818 D7 1.20851 0.00001 0.00031 0.00048 0.00080 1.20930 D8 0.00299 0.00002 -0.00006 0.00059 0.00053 0.00352 D9 3.13456 -0.00000 -0.00002 -0.00001 -0.00003 3.13453 D10 -0.01175 -0.00000 0.00006 -0.00020 -0.00015 -0.01190 D11 3.13371 -0.00000 -0.00000 -0.00014 -0.00014 3.13357 D12 -0.01364 0.00002 0.00000 0.00053 0.00053 -0.01311 D13 -3.03301 0.00002 0.00009 0.00021 0.00030 -3.03271 D14 0.00661 -0.00003 0.00004 -0.00070 -0.00067 0.00594 D15 -3.12516 -0.00000 -0.00000 -0.00011 -0.00012 -3.12528 D16 0.01689 -0.00001 -0.00004 -0.00021 -0.00025 0.01664 D17 -3.12835 -0.00001 0.00001 -0.00027 -0.00026 -3.12861 D18 3.02276 0.00000 -0.00014 0.00016 0.00002 3.02278 D19 -0.12248 0.00000 -0.00009 0.00010 0.00001 -0.12247 D20 1.72587 0.00001 0.00015 0.00001 0.00016 1.72603 D21 -0.39183 -0.00001 -0.00002 0.00010 0.00008 -0.39175 D22 -2.47149 0.00001 -0.00006 0.00022 0.00017 -2.47132 D23 -1.26722 0.00001 0.00026 -0.00038 -0.00012 -1.26733 D24 2.89827 -0.00002 0.00009 -0.00029 -0.00020 2.89807 D25 0.81861 0.00001 0.00005 -0.00016 -0.00011 0.81850 D26 0.02035 -0.00002 0.00018 -0.00093 -0.00075 0.01960 D27 -3.06611 -0.00001 0.00018 -0.00083 -0.00065 -3.06676 D28 -0.01599 -0.00000 -0.00002 -0.00014 -0.00016 -0.01615 D29 3.13088 0.00001 -0.00004 0.00029 0.00025 3.13113 D30 1.18919 -0.00000 -0.00156 0.00001 -0.00155 1.18764 D31 -0.88487 -0.00001 -0.00149 -0.00035 -0.00183 -0.88671 D32 -2.98422 -0.00003 -0.00166 -0.00009 -0.00175 -2.98597 D33 -3.00343 0.00001 -0.00134 -0.00019 -0.00154 -3.00497 D34 1.20569 0.00000 -0.00127 -0.00055 -0.00182 1.20387 D35 -0.89366 -0.00002 -0.00145 -0.00029 -0.00173 -0.89539 D36 -0.91144 -0.00001 -0.00136 -0.00028 -0.00164 -0.91307 D37 -2.98550 -0.00001 -0.00129 -0.00063 -0.00192 -2.98742 D38 1.19834 -0.00004 -0.00146 -0.00037 -0.00184 1.19650 D39 -0.08528 -0.00001 -0.00058 0.00129 0.00070 -0.08457 D40 -3.10397 -0.00000 -0.00063 0.00140 0.00077 -3.10320 D41 1.90948 0.00003 -0.00071 0.00173 0.00102 1.91050 D42 -1.10921 0.00003 -0.00076 0.00184 0.00108 -1.10812 D43 -2.26078 0.00003 -0.00041 0.00138 0.00097 -2.25982 D44 1.00371 0.00004 -0.00046 0.00149 0.00103 1.00474 D45 0.20897 0.00001 -0.00002 0.00000 -0.00002 0.20895 D46 -2.95741 0.00001 0.00008 -0.00021 -0.00013 -2.95754 D47 -1.81560 0.00000 0.00011 -0.00015 -0.00003 -1.81564 D48 1.30121 -0.00000 0.00021 -0.00036 -0.00015 1.30106 D49 2.37495 -0.00001 -0.00017 0.00010 -0.00008 2.37487 D50 -0.79142 -0.00001 -0.00008 -0.00012 -0.00019 -0.79162 D51 -3.04003 -0.00000 0.00002 -0.00009 -0.00008 -3.04010 D52 0.04394 0.00001 -0.00024 0.00045 0.00021 0.04415 D53 -0.01746 -0.00000 0.00006 -0.00020 -0.00014 -0.01760 D54 3.06651 0.00001 -0.00020 0.00035 0.00015 3.06666 D55 -0.01075 0.00002 0.00009 0.00023 0.00032 -0.01043 D56 3.06854 0.00000 0.00004 0.00014 0.00018 3.06872 D57 -3.03107 0.00002 0.00004 0.00032 0.00036 -3.03072 D58 0.04822 0.00001 -0.00001 0.00022 0.00022 0.04843 D59 -3.13942 0.00000 0.00000 0.00012 0.00012 -3.13930 D60 -0.03668 -0.00000 -0.00008 0.00003 -0.00005 -0.03673 D61 0.05828 -0.00001 0.00026 -0.00042 -0.00016 0.05812 D62 -3.12217 -0.00001 0.00018 -0.00050 -0.00032 -3.12250 D63 -3.12048 0.00000 -0.00006 0.00006 0.00001 -3.12047 D64 0.05981 0.00000 0.00006 -0.00001 0.00005 0.05986 D65 0.06040 0.00000 0.00002 0.00015 0.00017 0.06058 D66 -3.04249 0.00001 0.00013 0.00008 0.00022 -3.04227 D67 -0.02950 -0.00000 0.00004 -0.00014 -0.00010 -0.02960 D68 3.07152 -0.00000 -0.00008 -0.00007 -0.00015 3.07137 D69 3.05339 -0.00002 -0.00009 -0.00015 -0.00025 3.05315 D70 -0.02442 -0.00000 -0.00005 -0.00005 -0.00009 -0.02451 D71 0.03486 0.00000 -0.00002 -0.00003 -0.00004 0.03482 D72 3.11417 -0.00000 -0.00002 -0.00013 -0.00015 3.11401 D73 -3.08239 0.00001 -0.00011 0.00019 0.00007 -3.08231 D74 -0.00308 -0.00000 -0.00012 0.00008 -0.00004 -0.00312 D75 0.00413 0.00002 -0.00015 0.00120 0.00105 0.00518 D76 3.14015 0.00002 -0.00013 0.00075 0.00062 3.14076 D77 -3.12774 0.00001 0.00002 0.00042 0.00043 -3.12731 D78 0.00828 0.00000 0.00004 -0.00004 -0.00000 0.00828 D79 -3.09785 0.00002 0.00036 0.00163 0.00199 -3.09586 D80 0.04108 0.00002 0.00035 0.00159 0.00194 0.04302 D81 0.04960 0.00003 0.00034 0.00211 0.00245 0.05204 D82 -3.09466 0.00003 0.00034 0.00206 0.00240 -3.09226 D83 3.14044 -0.00000 0.00001 -0.00003 -0.00002 3.14042 D84 0.00356 0.00000 0.00004 0.00010 0.00015 0.00371 D85 0.00150 -0.00000 0.00002 0.00001 0.00003 0.00152 D86 -3.13538 0.00000 0.00005 0.00015 0.00020 -3.13518 D87 -3.14053 0.00000 -0.00001 0.00000 -0.00000 -3.14053 D88 0.00131 0.00000 -0.00001 0.00005 0.00004 0.00135 D89 -0.00153 -0.00000 -0.00001 -0.00004 -0.00005 -0.00158 D90 3.14030 0.00000 -0.00002 0.00001 -0.00001 3.14030 D91 -0.00059 0.00000 -0.00001 0.00002 0.00001 -0.00058 D92 -3.14042 0.00000 0.00001 0.00003 0.00003 -3.14039 D93 3.13637 -0.00000 -0.00004 -0.00012 -0.00016 3.13621 D94 -0.00346 -0.00000 -0.00003 -0.00011 -0.00014 -0.00360 D95 -0.00031 -0.00000 -0.00000 -0.00002 -0.00002 -0.00033 D96 -3.14066 -0.00000 -0.00000 -0.00000 -0.00001 -3.14067 D97 3.13953 -0.00000 -0.00002 -0.00003 -0.00004 3.13949 D98 -0.00082 -0.00000 -0.00002 -0.00001 -0.00003 -0.00085 D99 0.00027 -0.00000 0.00001 -0.00001 -0.00000 0.00027 D100 -3.14117 -0.00000 0.00001 -0.00003 -0.00003 -3.14119 D101 3.14063 0.00000 0.00001 -0.00002 -0.00002 3.14061 D102 -0.00081 -0.00000 0.00001 -0.00005 -0.00004 -0.00086 D103 0.00065 0.00000 -0.00000 0.00004 0.00004 0.00069 D104 -3.14118 -0.00000 0.00001 -0.00001 -0.00000 -3.14119 D105 -3.14109 0.00000 0.00000 0.00006 0.00006 -3.14103 D106 0.00026 0.00000 0.00001 0.00002 0.00002 0.00028 Item Value Threshold Converged? Maximum Force 0.000143 0.000002 NO RMS Force 0.000028 0.000001 NO Maximum Displacement 0.010818 0.000006 NO RMS Displacement 0.002061 0.000004 NO Predicted change in Energy=-5.398054D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.181776 5.356731 7.776456 2 9 0 0.039004 7.364064 1.071856 3 9 0 2.827177 10.167695 4.825029 4 8 0 2.572023 5.935210 5.052892 5 1 0 1.622581 5.751647 5.049613 6 7 0 4.945713 6.171480 1.650056 7 7 0 4.796537 8.217617 2.634956 8 7 0 4.641592 7.224556 3.553833 9 7 0 1.773692 7.737129 8.787006 10 7 0 0.079264 9.099289 16.078288 11 6 0 4.978759 7.525592 1.519859 12 6 0 4.721729 6.022084 2.944652 13 6 0 4.280541 7.533450 4.916313 14 6 0 2.761502 7.335161 5.157467 15 6 0 1.972301 8.098945 4.048508 16 6 0 1.291414 7.380963 3.063569 17 6 0 0.696610 8.071057 2.016052 18 6 0 0.721771 9.465149 1.940386 19 6 0 1.423659 10.156188 2.906482 20 6 0 2.044612 9.486101 3.926136 21 6 0 2.371496 7.854283 6.484000 22 6 0 2.088745 7.134884 7.627459 23 6 0 1.810569 5.512161 9.417593 24 6 0 1.628071 6.852899 9.787239 25 6 0 1.296282 7.314536 11.137849 26 6 0 1.191468 6.419244 12.212712 27 6 0 0.878451 6.872292 13.483093 28 6 0 0.663708 8.241899 13.701428 29 6 0 0.767264 9.146522 12.632629 30 6 0 1.080737 8.682211 11.367269 31 6 0 0.342515 8.712869 15.007041 32 1 0 5.151753 8.022559 0.575154 33 1 0 4.614494 5.092668 3.484558 34 1 0 1.259741 6.298249 3.067057 35 1 0 0.159085 9.955380 1.147222 36 1 0 2.316400 8.932128 6.595275 37 1 0 1.732044 4.633588 10.043517 38 1 0 1.359026 5.357560 12.064098 39 1 0 0.800043 6.175129 14.309920 40 1 0 0.601231 10.204579 12.803888 41 1 0 1.163269 9.373347 10.535744 42 1 0 4.564978 8.565922 5.110175 43 1 0 4.821373 6.870981 5.596667 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.319325 0.000000 3 F 5.680919 5.451657 0.000000 4 O 2.811536 4.930157 4.246287 0.000000 5 H 2.811464 4.574949 4.582900 0.967030 0.000000 6 N 6.770225 5.082555 5.526155 4.155661 4.772469 7 N 6.438686 5.079956 3.532365 4.000532 4.688878 8 N 5.231636 5.231012 3.683763 2.862290 3.677125 9 N 2.618022 7.916556 4.765999 4.222304 4.234746 10 N 9.346000 15.106476 11.633072 11.738169 11.628422 11 C 7.188329 4.962658 4.747016 4.561141 5.183625 12 C 5.499125 5.218830 4.930643 3.012217 3.756157 13 C 4.162131 5.727057 3.009959 2.343514 3.202709 14 C 3.333073 4.909689 2.852732 1.416580 1.953532 15 C 4.632625 3.624657 2.369288 2.459715 2.575717 16 C 5.205917 2.352815 3.636919 2.772646 2.590119 17 C 6.538772 1.350478 4.101897 4.159496 3.929322 18 C 7.284945 2.373830 3.639707 5.056836 4.926342 19 C 6.879402 3.616501 2.377144 4.872624 4.902301 20 C 5.647609 4.083187 1.372948 3.762521 3.922558 21 C 2.818546 5.913724 2.883004 2.402316 2.653189 22 C 1.786808 6.872400 4.194859 2.881175 2.962421 23 C 1.689759 8.730368 6.618092 4.450776 4.378578 24 C 2.566779 8.873800 6.086810 4.913984 4.863937 25 C 3.989494 10.144329 7.094777 6.368419 6.294101 26 C 4.667977 11.240085 8.444186 7.307752 7.207047 27 C 6.046593 12.449309 9.466746 8.649543 8.540091 28 C 6.762693 12.675446 9.337010 9.152031 9.053987 29 C 6.320267 11.720025 8.139082 8.427461 8.352177 30 C 5.016477 10.431599 6.932361 7.045659 6.985311 31 C 8.180948 14.003599 10.581278 10.572189 10.466985 32 H 8.233235 5.178854 5.297802 5.573344 6.134565 33 H 4.940470 5.649378 5.545022 2.709471 3.440232 34 H 4.890302 2.570406 4.529894 2.407784 2.088290 35 H 8.317788 2.595191 4.548632 6.102318 5.919615 36 H 3.767861 6.176853 2.218399 3.380208 3.603597 37 H 2.421727 9.529564 7.684939 5.225527 5.118703 38 H 4.365866 11.251573 8.814590 7.138771 7.030488 39 H 6.727935 13.313117 10.488709 9.428152 9.306406 40 H 7.160644 12.084089 8.283622 9.065841 9.000029 41 H 4.978377 9.739937 6.000987 6.623220 6.589788 42 H 4.804957 6.183601 2.380534 3.300878 4.072040 43 H 3.743248 6.602128 3.929448 2.496183 3.432848 6 7 8 9 10 6 N 0.000000 7 N 2.275733 0.000000 8 N 2.196776 1.361805 0.000000 9 N 7.965490 6.871403 5.989464 0.000000 10 N 15.505750 14.274214 13.460737 7.608506 0.000000 11 C 1.360758 1.324969 2.083591 7.945352 15.441160 12 C 1.322296 2.218530 1.350357 6.765013 14.265835 13 C 3.600813 2.436992 1.442958 4.616063 12.028810 14 C 4.292653 3.359042 2.473584 3.782975 11.382920 15 C 4.278887 3.160463 2.852082 4.756440 12.218833 16 C 4.100581 3.628992 3.389470 5.754753 13.183507 17 C 4.668750 4.148966 4.317894 6.864214 14.113286 18 C 5.364162 4.317694 4.794628 7.139244 14.157222 19 C 5.464556 3.899755 4.400979 6.368275 13.282353 20 C 4.958189 3.293825 3.463740 5.173042 12.316129 21 C 5.729349 4.563768 3.759757 2.382211 9.942571 22 C 6.694756 5.781828 4.808274 1.344063 8.905808 23 C 8.402289 7.889212 6.732806 2.312895 7.760783 24 C 8.813900 7.940830 6.933599 1.342957 6.857286 25 C 10.229523 9.239401 8.289542 2.435769 5.392069 26 C 11.212735 10.390576 9.355644 3.716351 4.833458 27 C 12.532139 11.612208 10.624289 4.858254 3.511873 28 C 12.955994 11.813030 10.946791 5.063438 2.593483 29 C 12.121354 10.819028 10.056287 4.217594 3.513992 30 C 10.754815 9.501385 8.709434 2.833924 4.834315 31 C 14.354691 13.158727 12.323681 6.456715 1.168842 32 H 2.150433 2.099288 3.125636 8.884103 16.347375 33 H 2.153819 3.243497 2.133186 6.571095 13.972236 34 H 3.950994 4.047174 3.540044 5.920502 13.361568 35 H 6.122299 5.170989 5.774256 8.117506 14.955802 36 H 6.244170 4.727128 4.191979 2.554650 9.744755 37 H 9.118277 8.781980 7.569319 3.348510 7.687173 38 H 11.044413 10.435762 9.310506 4.071072 5.634896 39 H 13.321365 12.507938 11.469621 5.821547 3.492472 40 H 12.631246 11.178363 10.524665 4.857810 3.495113 41 H 10.174197 8.772617 8.090928 2.471419 5.654199 42 H 4.225013 2.510308 2.056048 4.690124 11.861940 43 H 4.010050 3.253579 2.080988 4.496313 11.718247 11 12 13 14 15 11 C 0.000000 12 C 2.087256 0.000000 13 C 3.467488 2.523157 0.000000 14 C 4.264350 3.234689 1.550792 0.000000 15 C 3.970087 3.618177 2.529989 1.560767 0.000000 16 C 4.000058 3.691578 3.520056 2.558840 1.396140 17 C 4.345174 4.611092 4.641670 3.830640 2.399800 18 C 4.696878 5.372421 5.025181 4.364282 2.806157 19 C 4.634813 5.288623 4.368060 3.849019 2.416088 20 C 4.271180 4.486611 3.129325 2.580049 1.394420 21 C 5.616810 4.626827 2.490990 1.476917 2.480089 22 C 6.768132 5.486311 3.509008 2.567795 3.708350 23 C 8.744457 7.115746 5.517961 4.730357 5.961937 24 C 8.945904 7.555261 5.587903 4.790828 5.882530 25 C 10.301015 8.973995 6.903712 6.157294 7.164570 26 C 11.397573 9.925593 8.001328 7.285629 8.371697 27 C 12.663265 11.249549 9.241269 8.548460 9.576668 28 C 12.943082 11.709113 9.526889 8.844330 9.742265 29 C 11.994071 10.920476 8.630564 7.945820 8.731361 30 C 10.653818 9.553721 7.291998 6.572759 7.395901 31 C 14.311131 13.111791 10.895957 10.235413 11.096060 32 H 1.081375 3.130710 4.454650 5.213771 4.709452 33 H 3.148309 1.080190 2.849362 3.355739 4.041896 34 H 4.210853 3.475142 3.751094 2.774939 2.171058 35 H 5.410358 6.286437 6.087544 5.451622 3.892501 36 H 5.901385 5.251763 2.938208 2.194473 2.701596 37 H 9.568573 7.826878 6.418120 5.677303 6.928677 38 H 11.357103 9.742364 8.022504 7.319795 8.493585 39 H 13.522983 12.023824 10.109340 9.431882 10.505800 40 H 12.396331 11.475029 9.104180 8.447963 9.108798 41 H 9.962848 9.028747 6.684356 5.969457 6.660546 42 H 3.760833 3.344424 1.088341 2.183927 2.840279 43 H 4.132027 2.786349 1.092815 2.156717 3.467261 16 17 18 19 20 16 C 0.000000 17 C 1.388277 0.000000 18 C 2.435131 1.396370 0.000000 19 C 2.782811 2.381016 1.379683 0.000000 20 C 2.396442 2.732742 2.386116 1.369048 0.000000 21 C 3.618005 4.776483 5.095185 4.358417 3.051615 22 C 4.639545 5.856820 6.296153 5.644310 4.385198 23 C 6.643461 7.910225 8.527615 8.006950 6.782558 24 C 6.752772 7.921040 8.319755 7.635333 6.438928 25 C 8.074555 9.172737 9.463008 8.708996 7.568653 26 C 9.200093 10.341433 10.724683 10.031180 8.876982 27 C 10.440103 11.530963 11.831379 11.088098 9.976340 28 C 10.691084 11.686671 11.824628 10.989672 9.950441 29 C 9.744683 10.671144 10.697086 9.800419 8.806245 30 C 8.407679 9.379036 9.466149 8.595064 7.546242 31 C 12.054912 13.011652 13.093786 12.234197 11.237504 32 H 4.637463 4.682610 4.854860 4.887346 4.798475 33 H 4.056647 5.135866 6.054448 6.012889 5.108966 34 H 1.083184 2.136487 3.404123 3.864757 3.393589 35 H 3.403260 2.143472 1.089060 2.175883 3.390840 36 H 3.991197 4.932995 4.949237 3.987794 2.739536 37 H 7.514114 8.793663 9.488170 9.029479 7.814534 38 H 9.225413 10.429050 10.943853 10.338904 9.151028 39 H 11.321479 12.439631 12.799833 12.094467 10.969707 40 H 10.164791 10.997200 10.889305 9.931635 9.022973 41 H 7.734301 8.631273 8.607179 7.673740 6.669063 42 H 4.038433 4.978228 5.062254 4.153684 2.932733 43 H 4.374617 5.592374 6.074934 5.438210 4.164123 21 22 23 24 25 21 C 0.000000 22 C 1.380210 0.000000 23 C 3.795542 2.432117 0.000000 24 C 3.530840 2.226294 1.402684 0.000000 25 C 4.806841 3.603209 2.544077 1.465381 0.000000 26 C 6.022452 4.726710 3.003127 2.502318 1.402805 27 C 7.223626 5.985166 4.387150 3.771159 2.422876 28 C 7.426846 6.336349 5.207495 4.263824 2.798587 29 C 6.484526 5.553803 4.963217 3.754722 2.422890 30 C 5.118383 4.170909 3.792507 2.478397 1.403435 31 C 8.803190 7.745811 6.606182 5.688451 4.223228 32 H 6.532428 7.739831 9.780304 9.932117 11.266610 33 H 4.653409 5.264379 6.575628 7.193117 8.632503 34 H 3.915705 4.710040 6.422668 6.753085 8.134609 35 H 6.147404 7.326135 9.532505 9.296946 10.396149 36 H 1.084974 2.085021 4.462905 3.871127 4.928714 37 H 4.842720 3.495863 1.081590 2.236477 2.928299 38 H 6.196467 4.834784 2.689197 2.737245 2.166017 39 H 8.156840 6.872930 5.039400 4.647542 3.406836 40 H 6.971277 6.199286 5.911707 4.624752 3.407511 41 H 4.492660 3.784884 4.071611 2.670011 2.149169 42 H 2.684249 3.810029 5.955341 5.782283 6.970165 43 H 2.784984 3.414823 5.050822 5.268624 6.582378 26 27 28 29 30 26 C 0.000000 27 C 1.384594 0.000000 28 C 2.411820 1.403427 0.000000 29 C 2.791831 2.430591 1.404065 0.000000 30 C 2.418275 2.791672 2.411656 1.383829 0.000000 31 C 3.713450 2.448953 1.424641 2.450775 3.714007 32 H 12.397065 13.645479 13.874067 12.879043 11.553271 33 H 9.468769 10.821081 11.397842 10.720173 9.354646 34 H 9.146710 10.438808 10.826952 9.992766 8.637641 35 H 11.662553 12.735644 12.680645 11.529905 10.340202 36 H 6.255849 7.331620 7.328384 6.236620 4.935712 37 H 2.861153 4.191789 5.248006 5.291585 4.309045 38 H 1.085051 2.130472 3.388765 3.876808 3.408272 39 H 2.147345 1.084356 2.158793 3.412265 3.876009 40 H 3.876419 3.412082 2.159072 1.084611 2.147418 41 H 3.397019 3.875985 3.398719 2.145972 1.084396 42 H 8.150756 9.304011 9.441108 8.446718 7.162729 43 H 7.559915 8.817162 9.211555 8.433187 7.111453 31 32 33 34 35 31 C 0.000000 32 H 15.227760 0.000000 33 H 12.811061 4.163837 0.000000 34 H 12.216175 4.932604 3.589164 0.000000 35 H 13.916611 5.384216 6.997126 4.274555 0.000000 36 H 8.643038 6.716279 5.449702 4.527933 5.948305 37 H 6.573271 10.622121 7.179083 7.187849 10.485216 38 H 4.577369 12.388819 9.180237 9.046629 11.906217 39 H 2.671224 14.525639 11.528670 11.252931 13.709768 40 H 2.673203 13.229150 11.361683 10.511847 11.667710 41 H 4.593731 10.814157 8.941723 8.077551 9.459995 42 H 10.760983 4.604994 3.835176 4.499030 6.086664 43 H 10.583376 5.162449 2.768791 4.405925 7.144788 36 37 38 39 40 36 H 0.000000 37 H 5.541597 0.000000 38 H 6.603190 2.178537 0.000000 39 H 8.331634 4.631109 2.454506 0.000000 40 H 6.565654 6.319361 4.961364 4.306289 0.000000 41 H 4.129368 4.799074 4.301248 4.960336 2.480183 42 H 2.719510 6.915681 8.302335 10.223793 8.808502 43 H 3.394176 5.858699 7.490390 9.621646 8.992580 41 42 43 41 H 0.000000 42 H 6.454484 0.000000 43 H 6.636116 1.781919 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3450275 0.0570234 0.0542972 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2809.4838691020 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 : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ 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-127091.chk" B after Tr= -0.002243 0.001271 -0.000695 Rot= 1.000000 -0.000022 -0.000001 0.000084 Ang= -0.01 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37044588. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 2149. Iteration 1 A*A^-1 deviation from orthogonality is 2.67D-15 for 2304 2124. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2149. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2494 1729. Error on total polarization charges = 0.00950 SCF Done: E(RM06L) = -1754.61657177 A.U. after 10 cycles NFock= 10 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 -0.000053949 0.000020975 0.000022545 2 9 0.000001698 -0.000013502 -0.000019178 3 9 -0.000024901 0.000006856 -0.000024158 4 8 -0.000007444 0.000022068 -0.000008431 5 1 0.000009815 0.000005702 0.000000901 6 7 -0.000016921 0.000030131 -0.000036148 7 7 -0.000028020 -0.000063537 -0.000034932 8 7 0.000025152 -0.000027834 0.000020065 9 7 0.000011002 0.000011490 -0.000001854 10 7 -0.000010312 0.000003567 0.000006171 11 6 0.000051544 0.000049042 -0.000059452 12 6 -0.000012924 0.000013388 0.000077576 13 6 -0.000019949 -0.000025548 0.000035247 14 6 -0.000012404 0.000000758 0.000016882 15 6 0.000018001 -0.000032072 0.000013038 16 6 0.000014527 0.000021981 0.000002781 17 6 -0.000008704 0.000027760 0.000005975 18 6 0.000003843 -0.000048958 -0.000000007 19 6 0.000007444 0.000058862 0.000001298 20 6 0.000022147 -0.000008412 0.000014486 21 6 0.000007225 -0.000025562 -0.000027307 22 6 0.000024487 -0.000025082 0.000018725 23 6 0.000043536 -0.000001688 -0.000044370 24 6 -0.000033345 0.000011114 0.000032040 25 6 -0.000011868 0.000019805 -0.000004093 26 6 0.000016586 -0.000005392 -0.000023941 27 6 -0.000012401 0.000022841 0.000021172 28 6 -0.000001643 -0.000012872 -0.000017715 29 6 -0.000005487 0.000014843 0.000021584 30 6 -0.000004252 -0.000042241 -0.000026478 31 6 0.000009278 0.000007539 0.000002005 32 1 0.000007812 0.000001182 -0.000016933 33 1 -0.000000560 -0.000003098 0.000018635 34 1 -0.000010921 -0.000011999 0.000007754 35 1 -0.000006125 -0.000001890 -0.000006547 36 1 0.000002094 0.000004340 0.000007346 37 1 -0.000007699 -0.000005699 0.000003191 38 1 0.000004405 -0.000004066 -0.000001228 39 1 -0.000003684 0.000000556 0.000000866 40 1 -0.000003402 0.000002315 -0.000001155 41 1 -0.000001226 0.000011153 -0.000004592 42 1 0.000010669 -0.000007428 0.000002095 43 1 0.000006877 -0.000001389 0.000006142 ------------------------------------------------------------------- Cartesian Forces: Max 0.000077576 RMS 0.000021924 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000086068 RMS 0.000016462 Search for a local minimum. Step number 10 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 DE= -5.59D-07 DEPred=-5.40D-07 R= 1.03D+00 Trust test= 1.03D+00 RLast= 8.03D-03 DXMaxT set to 3.73D-01 ITU= 0 1 1 1 0 1 0 -1 1 0 Eigenvalues --- 0.00411 0.00575 0.00977 0.01103 0.01185 Eigenvalues --- 0.01360 0.01535 0.01566 0.01681 0.01760 Eigenvalues --- 0.01794 0.01801 0.01826 0.02000 0.02044 Eigenvalues --- 0.02049 0.02120 0.02124 0.02132 0.02149 Eigenvalues --- 0.02170 0.02172 0.02181 0.02200 0.02207 Eigenvalues --- 0.02213 0.02214 0.02265 0.02293 0.02309 Eigenvalues --- 0.02357 0.02446 0.02476 0.02482 0.03648 Eigenvalues --- 0.04069 0.05133 0.05487 0.06931 0.07108 Eigenvalues --- 0.07900 0.08540 0.09299 0.12532 0.13638 Eigenvalues --- 0.15785 0.15899 0.15986 0.15999 0.16000 Eigenvalues --- 0.16002 0.16002 0.16009 0.16014 0.16103 Eigenvalues --- 0.16337 0.17358 0.20849 0.22048 0.22531 Eigenvalues --- 0.22783 0.22991 0.23326 0.23596 0.23650 Eigenvalues --- 0.23692 0.24003 0.24835 0.24917 0.24956 Eigenvalues --- 0.24999 0.25086 0.25336 0.25593 0.26098 Eigenvalues --- 0.26390 0.26460 0.28264 0.32671 0.32791 Eigenvalues --- 0.34210 0.34367 0.34833 0.34864 0.35050 Eigenvalues --- 0.35131 0.35146 0.35171 0.35274 0.35430 Eigenvalues --- 0.35589 0.35676 0.36130 0.36966 0.37361 Eigenvalues --- 0.40167 0.40887 0.41442 0.41771 0.42286 Eigenvalues --- 0.43407 0.44083 0.44312 0.45113 0.45406 Eigenvalues --- 0.46046 0.46321 0.46672 0.46752 0.48191 Eigenvalues --- 0.48750 0.49223 0.50759 0.51129 0.51652 Eigenvalues --- 0.53143 0.53329 0.53791 0.54994 0.55967 Eigenvalues --- 0.58836 0.65831 1.22380 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 10 9 8 7 6 5 4 RFO step: Lambda=-6.63339382D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.89461 -0.21861 -0.45137 -0.21202 -0.01463 RFO-DIIS coefs: 0.00713 -0.00512 Iteration 1 RMS(Cart)= 0.00258019 RMS(Int)= 0.00000260 Iteration 2 RMS(Cart)= 0.00000432 RMS(Int)= 0.00000007 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000007 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.37658 -0.00002 0.00025 -0.00033 -0.00007 3.37651 R2 3.19318 -0.00004 0.00008 -0.00027 -0.00020 3.19298 R3 2.55203 0.00002 -0.00021 0.00022 0.00001 2.55204 R4 2.59450 -0.00003 -0.00012 0.00024 0.00012 2.59461 R5 1.82742 -0.00001 -0.00021 0.00009 -0.00012 1.82730 R6 2.67695 -0.00003 0.00058 -0.00046 0.00012 2.67707 R7 2.57146 0.00000 0.00009 -0.00006 0.00004 2.57150 R8 2.49878 0.00009 -0.00024 0.00034 0.00010 2.49888 R9 2.57344 0.00004 -0.00004 0.00011 0.00007 2.57350 R10 2.50383 0.00000 -0.00005 0.00006 0.00000 2.50383 R11 2.55180 -0.00005 0.00013 -0.00020 -0.00007 2.55173 R12 2.72679 0.00004 -0.00018 0.00025 0.00007 2.72687 R13 2.53991 0.00001 -0.00009 0.00014 0.00004 2.53996 R14 2.53782 0.00001 0.00014 -0.00013 0.00002 2.53784 R15 2.20879 0.00001 0.00003 -0.00001 0.00002 2.20881 R16 2.04350 0.00002 -0.00021 0.00019 -0.00001 2.04349 R17 2.04126 0.00001 -0.00019 0.00014 -0.00005 2.04122 R18 2.93057 0.00001 -0.00023 0.00024 0.00001 2.93058 R19 2.05667 -0.00000 -0.00015 0.00008 -0.00007 2.05660 R20 2.06512 0.00001 -0.00019 0.00013 -0.00006 2.06506 R21 2.94942 0.00000 -0.00016 -0.00009 -0.00026 2.94917 R22 2.79097 -0.00002 0.00008 -0.00009 -0.00001 2.79096 R23 2.63832 -0.00001 -0.00010 0.00006 -0.00004 2.63829 R24 2.63507 0.00003 0.00026 -0.00012 0.00014 2.63521 R25 2.62346 -0.00000 0.00005 -0.00003 0.00002 2.62348 R26 2.04692 0.00001 -0.00013 0.00012 -0.00001 2.04691 R27 2.63876 -0.00002 0.00027 -0.00029 -0.00002 2.63874 R28 2.60722 0.00003 -0.00016 0.00030 0.00013 2.60736 R29 2.05803 0.00001 -0.00015 0.00013 -0.00002 2.05800 R30 2.58713 0.00003 -0.00031 0.00028 -0.00002 2.58710 R31 2.60822 0.00001 0.00003 -0.00006 -0.00003 2.60819 R32 2.05030 0.00001 -0.00013 0.00010 -0.00002 2.05028 R33 2.65069 0.00001 -0.00018 0.00022 0.00003 2.65072 R34 2.04391 0.00001 -0.00017 0.00013 -0.00004 2.04387 R35 2.76917 -0.00002 0.00010 -0.00014 -0.00003 2.76914 R36 2.65092 -0.00000 0.00005 -0.00005 0.00000 2.65092 R37 2.65211 -0.00002 0.00009 -0.00013 -0.00004 2.65207 R38 2.61650 0.00002 -0.00004 0.00011 0.00007 2.61657 R39 2.05045 0.00001 -0.00018 0.00013 -0.00005 2.05040 R40 2.65209 -0.00001 0.00007 -0.00008 -0.00001 2.65208 R41 2.04914 0.00000 -0.00016 0.00010 -0.00006 2.04908 R42 2.65330 -0.00000 0.00007 -0.00004 0.00003 2.65333 R43 2.69218 0.00001 -0.00015 0.00013 -0.00003 2.69216 R44 2.61506 0.00002 -0.00009 0.00013 0.00003 2.61509 R45 2.04962 0.00000 -0.00014 0.00008 -0.00006 2.04956 R46 2.04921 0.00001 -0.00015 0.00013 -0.00002 2.04919 A1 1.54881 0.00000 -0.00003 0.00005 0.00002 1.54883 A2 1.89565 -0.00001 0.00013 -0.00012 0.00001 1.89565 A3 1.78260 0.00003 -0.00035 0.00041 0.00006 1.78266 A4 1.77486 0.00007 -0.00047 0.00065 0.00018 1.77503 A5 1.91582 -0.00003 0.00021 -0.00032 -0.00011 1.91570 A6 2.10538 0.00004 -0.00029 0.00042 0.00013 2.10551 A7 2.25421 -0.00001 0.00006 -0.00008 -0.00001 2.25419 A8 1.95298 -0.00001 0.00001 -0.00005 -0.00004 1.95294 A9 2.02181 -0.00007 0.00052 -0.00069 -0.00017 2.02165 A10 2.14694 0.00003 -0.00022 0.00028 0.00006 2.14701 A11 2.11438 0.00004 -0.00030 0.00041 0.00011 2.11449 A12 1.92956 -0.00000 0.00009 -0.00005 0.00004 1.92960 A13 2.21853 0.00002 0.00002 0.00011 0.00014 2.21867 A14 2.13509 -0.00001 -0.00011 -0.00006 -0.00018 2.13491 A15 1.94395 0.00002 -0.00028 0.00030 0.00002 1.94397 A16 1.88166 -0.00001 0.00010 -0.00019 -0.00008 1.88157 A17 1.91160 -0.00000 0.00023 -0.00010 0.00013 1.91173 A18 1.92794 0.00000 0.00016 -0.00006 0.00010 1.92804 A19 1.88645 -0.00000 -0.00009 0.00006 -0.00003 1.88642 A20 1.91224 -0.00000 -0.00011 -0.00002 -0.00013 1.91211 A21 1.81925 -0.00000 -0.00022 0.00016 -0.00006 1.81919 A22 1.94285 -0.00002 0.00021 -0.00031 -0.00010 1.94275 A23 1.95881 0.00000 -0.00024 -0.00010 -0.00034 1.95847 A24 1.89889 0.00002 0.00020 0.00017 0.00037 1.89926 A25 1.93199 -0.00001 0.00023 -0.00014 0.00009 1.93207 A26 1.90990 0.00001 -0.00016 0.00022 0.00006 1.90996 A27 2.09001 -0.00005 0.00036 -0.00029 0.00007 2.09007 A28 2.12110 0.00007 -0.00030 0.00046 0.00016 2.12126 A29 2.06572 -0.00002 -0.00009 -0.00011 -0.00020 2.06551 A30 2.07788 0.00002 0.00020 -0.00009 0.00011 2.07799 A31 2.12472 -0.00001 -0.00009 0.00007 -0.00001 2.12471 A32 2.07919 -0.00001 -0.00010 0.00002 -0.00008 2.07911 A33 2.06683 -0.00000 -0.00002 -0.00001 -0.00003 2.06681 A34 2.08696 0.00000 0.00018 -0.00010 0.00008 2.08704 A35 2.12874 -0.00000 -0.00018 0.00012 -0.00006 2.12868 A36 2.06153 0.00001 -0.00018 0.00031 0.00013 2.06166 A37 2.07095 -0.00001 -0.00002 -0.00017 -0.00020 2.07076 A38 2.15001 -0.00000 0.00019 -0.00014 0.00005 2.15006 A39 2.10263 -0.00002 0.00039 -0.00065 -0.00027 2.10237 A40 2.05552 0.00003 -0.00002 -0.00009 -0.00010 2.05541 A41 2.09806 -0.00003 0.00018 -0.00033 -0.00015 2.09791 A42 2.12792 0.00000 -0.00019 0.00045 0.00027 2.12818 A43 2.23319 -0.00000 0.00016 -0.00022 -0.00007 2.23312 A44 2.04284 0.00001 -0.00008 0.00009 0.00001 2.04285 A45 2.00692 -0.00000 -0.00008 0.00014 0.00006 2.00698 A46 1.96727 0.00001 -0.00005 0.00005 0.00000 1.96728 A47 2.18599 -0.00001 0.00007 -0.00012 -0.00006 2.18593 A48 2.12846 0.00001 -0.00001 0.00009 0.00007 2.12853 A49 1.95244 0.00001 0.00002 0.00003 0.00005 1.95249 A50 2.09819 -0.00000 0.00009 -0.00004 0.00005 2.09824 A51 2.23251 -0.00000 -0.00011 0.00001 -0.00011 2.23241 A52 2.00310 -0.00001 0.00004 -0.00008 -0.00004 2.00305 A53 2.09855 0.00001 0.00010 0.00004 0.00014 2.09869 A54 2.18152 0.00000 -0.00015 0.00005 -0.00010 2.18143 A55 2.12008 -0.00001 -0.00010 0.00003 -0.00007 2.12000 A56 2.08569 0.00000 0.00006 -0.00005 0.00001 2.08570 A57 2.07741 0.00001 0.00003 0.00003 0.00006 2.07748 A58 2.10724 -0.00001 -0.00000 -0.00003 -0.00004 2.10720 A59 2.10364 0.00000 0.00000 -0.00000 0.00000 2.10365 A60 2.07229 0.00000 0.00000 0.00003 0.00003 2.07233 A61 2.09053 -0.00000 -0.00007 0.00004 -0.00003 2.09051 A62 2.10086 -0.00000 -0.00001 0.00001 -0.00000 2.10085 A63 2.09179 0.00000 0.00008 -0.00005 0.00003 2.09182 A64 2.09330 0.00000 0.00010 -0.00004 0.00006 2.09336 A65 2.09404 -0.00000 -0.00008 0.00003 -0.00005 2.09399 A66 2.09584 -0.00000 -0.00002 0.00001 -0.00001 2.09583 A67 2.09045 -0.00000 -0.00006 0.00002 -0.00004 2.09041 A68 2.09097 0.00000 0.00008 -0.00005 0.00003 2.09100 A69 2.10177 0.00000 -0.00002 0.00003 0.00001 2.10178 A70 2.10743 -0.00000 -0.00000 -0.00001 -0.00001 2.10742 A71 2.07609 0.00001 -0.00001 0.00004 0.00004 2.07613 A72 2.09967 -0.00001 0.00001 -0.00004 -0.00003 2.09964 A73 3.14157 -0.00000 -0.00015 0.00004 -0.00011 3.14147 A74 3.14189 -0.00001 0.00013 -0.00054 -0.00040 3.14148 D1 -0.01411 -0.00002 0.00000 -0.00057 -0.00057 -0.01468 D2 3.07009 -0.00001 0.00001 -0.00024 -0.00022 3.06987 D3 0.00491 0.00002 -0.00023 0.00076 0.00053 0.00544 D4 3.13819 0.00000 -0.00034 -0.00002 -0.00036 3.13782 D5 -2.98231 -0.00001 0.00183 -0.00066 0.00117 -2.98114 D6 -0.93818 0.00000 0.00205 -0.00052 0.00153 -0.93665 D7 1.20930 0.00000 0.00182 -0.00054 0.00128 1.21058 D8 0.00352 -0.00002 0.00012 -0.00047 -0.00035 0.00317 D9 3.13453 -0.00000 0.00018 -0.00013 0.00005 3.13458 D10 -0.01190 0.00001 -0.00003 0.00018 0.00014 -0.01175 D11 3.13357 0.00001 0.00011 0.00010 0.00021 3.13378 D12 -0.01311 -0.00001 0.00012 -0.00040 -0.00027 -0.01338 D13 -3.03271 -0.00001 0.00027 -0.00054 -0.00027 -3.03298 D14 0.00594 0.00002 -0.00016 0.00055 0.00039 0.00633 D15 -3.12528 0.00000 -0.00021 0.00022 0.00001 -3.12528 D16 0.01664 0.00000 -0.00005 0.00014 0.00008 0.01672 D17 -3.12861 0.00000 -0.00019 0.00021 0.00002 -3.12859 D18 3.02278 0.00000 -0.00025 0.00034 0.00009 3.02287 D19 -0.12247 0.00000 -0.00038 0.00041 0.00002 -0.12244 D20 1.72603 -0.00000 -0.00014 0.00010 -0.00004 1.72599 D21 -0.39175 -0.00001 -0.00023 0.00010 -0.00013 -0.39188 D22 -2.47132 0.00000 -0.00028 0.00030 0.00001 -2.47131 D23 -1.26733 0.00000 0.00003 -0.00006 -0.00003 -1.26736 D24 2.89807 -0.00000 -0.00005 -0.00006 -0.00011 2.89796 D25 0.81850 0.00001 -0.00011 0.00013 0.00002 0.81853 D26 0.01960 0.00001 0.00023 0.00021 0.00044 0.02004 D27 -3.06676 0.00001 0.00022 -0.00011 0.00011 -3.06665 D28 -0.01615 0.00000 -0.00042 0.00039 -0.00003 -0.01618 D29 3.13113 -0.00000 -0.00016 0.00016 0.00000 3.13114 D30 1.18764 -0.00000 0.00026 0.00007 0.00033 1.18797 D31 -0.88671 0.00001 0.00003 0.00027 0.00030 -0.88641 D32 -2.98597 -0.00001 -0.00003 -0.00003 -0.00006 -2.98603 D33 -3.00497 -0.00000 0.00031 -0.00000 0.00031 -3.00466 D34 1.20387 0.00002 0.00008 0.00020 0.00028 1.20415 D35 -0.89539 -0.00001 0.00001 -0.00010 -0.00008 -0.89548 D36 -0.91307 -0.00001 0.00021 -0.00003 0.00019 -0.91289 D37 -2.98742 0.00001 -0.00002 0.00017 0.00015 -2.98726 D38 1.19650 -0.00001 -0.00009 -0.00012 -0.00021 1.19630 D39 -0.08457 0.00000 0.00016 -0.00008 0.00008 -0.08449 D40 -3.10320 -0.00000 0.00053 -0.00067 -0.00014 -3.10334 D41 1.91050 -0.00000 0.00014 0.00004 0.00018 1.91068 D42 -1.10812 -0.00000 0.00050 -0.00055 -0.00005 -1.10817 D43 -2.25982 0.00001 0.00044 0.00011 0.00055 -2.25927 D44 1.00474 0.00000 0.00081 -0.00048 0.00032 1.00506 D45 0.20895 0.00000 -0.00003 -0.00033 -0.00035 0.20860 D46 -2.95754 -0.00000 -0.00011 -0.00045 -0.00055 -2.95809 D47 -1.81564 0.00001 0.00025 -0.00037 -0.00012 -1.81576 D48 1.30106 0.00001 0.00017 -0.00049 -0.00033 1.30073 D49 2.37487 -0.00002 -0.00004 -0.00064 -0.00068 2.37420 D50 -0.79162 -0.00002 -0.00012 -0.00076 -0.00088 -0.79250 D51 -3.04010 -0.00001 -0.00021 -0.00010 -0.00031 -3.04041 D52 0.04415 -0.00000 0.00001 0.00005 0.00006 0.04421 D53 -0.01760 0.00000 -0.00058 0.00051 -0.00007 -0.01766 D54 3.06666 0.00001 -0.00036 0.00066 0.00030 3.06696 D55 -0.01043 -0.00001 0.00078 -0.00053 0.00025 -0.01019 D56 3.06872 0.00000 0.00038 0.00012 0.00050 3.06922 D57 -3.03072 -0.00001 0.00111 -0.00110 0.00001 -3.03071 D58 0.04843 -0.00000 0.00071 -0.00045 0.00026 0.04869 D59 -3.13930 -0.00001 0.00046 -0.00049 -0.00003 -3.13933 D60 -0.03673 -0.00000 -0.00007 -0.00009 -0.00016 -0.03689 D61 0.05812 -0.00001 0.00025 -0.00064 -0.00039 0.05773 D62 -3.12250 -0.00001 -0.00028 -0.00024 -0.00052 -3.12301 D63 -3.12047 0.00000 0.00006 0.00002 0.00008 -3.12040 D64 0.05986 0.00001 0.00016 0.00013 0.00030 0.06016 D65 0.06058 -0.00000 0.00060 -0.00039 0.00021 0.06079 D66 -3.04227 0.00000 0.00070 -0.00027 0.00043 -3.04185 D67 -0.02960 0.00000 -0.00047 0.00045 -0.00002 -0.02962 D68 3.07137 -0.00000 -0.00059 0.00033 -0.00026 3.07111 D69 3.05315 0.00001 -0.00060 0.00064 0.00004 3.05319 D70 -0.02451 -0.00000 -0.00018 -0.00004 -0.00022 -0.02473 D71 0.03482 -0.00001 -0.00030 -0.00036 -0.00066 0.03416 D72 3.11401 -0.00000 -0.00029 0.00000 -0.00029 3.11373 D73 -3.08231 -0.00001 -0.00022 -0.00024 -0.00046 -3.08277 D74 -0.00312 0.00000 -0.00021 0.00012 -0.00009 -0.00320 D75 0.00518 -0.00002 0.00042 -0.00084 -0.00042 0.00476 D76 3.14076 -0.00002 0.00015 -0.00060 -0.00045 3.14032 D77 -3.12731 0.00000 0.00054 0.00002 0.00056 -3.12675 D78 0.00828 0.00001 0.00028 0.00026 0.00053 0.00881 D79 -3.09586 0.00002 0.00369 0.00102 0.00471 -3.09115 D80 0.04302 0.00002 0.00354 0.00102 0.00456 0.04758 D81 0.05204 0.00002 0.00397 0.00077 0.00474 0.05678 D82 -3.09226 0.00002 0.00382 0.00077 0.00459 -3.08767 D83 3.14042 -0.00000 -0.00005 -0.00001 -0.00005 3.14036 D84 0.00371 0.00000 0.00027 0.00004 0.00031 0.00402 D85 0.00152 0.00000 0.00010 -0.00000 0.00009 0.00162 D86 -3.13518 0.00000 0.00041 0.00004 0.00046 -3.13473 D87 -3.14053 0.00000 0.00004 -0.00000 0.00003 -3.14049 D88 0.00135 0.00000 0.00007 0.00003 0.00010 0.00144 D89 -0.00158 -0.00000 -0.00011 -0.00001 -0.00011 -0.00169 D90 3.14030 -0.00000 -0.00008 0.00003 -0.00005 3.14025 D91 -0.00058 -0.00000 -0.00004 -0.00000 -0.00004 -0.00062 D92 -3.14039 0.00000 0.00005 0.00002 0.00008 -3.14031 D93 3.13621 -0.00000 -0.00035 -0.00005 -0.00040 3.13581 D94 -0.00360 -0.00000 -0.00026 -0.00002 -0.00028 -0.00388 D95 -0.00033 0.00000 -0.00002 0.00002 0.00000 -0.00032 D96 -3.14067 0.00000 0.00004 0.00004 0.00008 -3.14059 D97 3.13949 -0.00000 -0.00011 -0.00001 -0.00011 3.13937 D98 -0.00085 0.00000 -0.00005 0.00001 -0.00004 -0.00089 D99 0.00027 -0.00000 0.00001 -0.00003 -0.00002 0.00025 D100 -3.14119 -0.00000 -0.00001 -0.00005 -0.00007 -3.14126 D101 3.14061 -0.00000 -0.00005 -0.00005 -0.00010 3.14052 D102 -0.00086 -0.00000 -0.00008 -0.00007 -0.00014 -0.00100 D103 0.00069 0.00000 0.00005 0.00002 0.00007 0.00076 D104 -3.14119 0.00000 0.00002 -0.00001 0.00001 -3.14118 D105 -3.14103 0.00000 0.00008 0.00004 0.00012 -3.14091 D106 0.00028 0.00000 0.00005 0.00001 0.00006 0.00034 Item Value Threshold Converged? Maximum Force 0.000086 0.000002 NO RMS Force 0.000016 0.000001 NO Maximum Displacement 0.015344 0.000006 NO RMS Displacement 0.002580 0.000004 NO Predicted change in Energy=-3.315499D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.178724 5.357317 7.775490 2 9 0 0.038137 7.364885 1.072695 3 9 0 2.829131 10.168134 4.824011 4 8 0 2.571273 5.935749 5.053249 5 1 0 1.621749 5.752965 5.048787 6 7 0 4.945682 6.170164 1.650274 7 7 0 4.797930 8.216355 2.635043 8 7 0 4.642020 7.223499 3.554030 9 7 0 1.773748 7.737860 8.786914 10 7 0 0.080131 9.098078 16.078892 11 6 0 4.980115 7.524252 1.519987 12 6 0 4.721270 6.020995 2.944877 13 6 0 4.281007 7.532672 4.916498 14 6 0 2.761764 7.335656 5.157446 15 6 0 1.972924 8.099517 4.048475 16 6 0 1.291295 7.381741 3.063928 17 6 0 0.696403 8.071848 2.016458 18 6 0 0.722067 9.465910 1.940585 19 6 0 1.424712 10.157004 2.906193 20 6 0 2.045842 9.486667 3.925558 21 6 0 2.371913 7.854971 6.483946 22 6 0 2.088235 7.135621 7.627184 23 6 0 1.808304 5.512640 9.416708 24 6 0 1.627182 6.853444 9.786855 25 6 0 1.295815 7.314778 11.137655 26 6 0 1.195585 6.419713 12.213143 27 6 0 0.882954 6.872452 13.483767 28 6 0 0.664055 8.241471 13.701623 29 6 0 0.763055 9.145872 12.632183 30 6 0 1.076201 8.681862 11.366614 31 6 0 0.343350 8.712096 15.007466 32 1 0 5.153758 8.021035 0.575312 33 1 0 4.613159 5.091785 3.484911 34 1 0 1.258780 6.299058 3.067806 35 1 0 0.158938 9.956065 1.147704 36 1 0 2.317975 8.932843 6.595404 37 1 0 1.728366 4.633966 10.042274 38 1 0 1.366772 5.358581 12.064908 39 1 0 0.808162 6.175530 14.311092 40 1 0 0.593754 10.203437 12.803081 41 1 0 1.155241 9.372806 10.534605 42 1 0 4.566375 8.564848 5.110361 43 1 0 4.821147 6.869854 5.597012 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.317097 0.000000 3 F 5.681392 5.451626 0.000000 4 O 2.810565 4.929911 4.246425 0.000000 5 H 2.810991 4.573338 4.582795 0.966968 0.000000 6 N 6.770159 5.083794 5.525953 4.156081 4.772051 7 N 6.438831 5.081492 3.532306 4.000861 4.688558 8 N 5.231748 5.231898 3.683787 2.862508 3.676793 9 N 2.618009 7.915847 4.767039 4.221837 4.235152 10 N 9.345794 15.106014 11.635049 11.737585 11.628826 11 C 7.188513 4.964738 4.746938 4.561777 5.183485 12 C 5.499076 5.219468 4.930527 3.012472 3.755704 13 C 4.162403 5.727558 3.010341 2.343514 3.202579 14 C 3.332854 4.909602 2.852831 1.416645 1.953549 15 C 4.631701 3.624687 2.369329 2.459570 2.574928 16 C 5.204291 2.352806 3.636869 2.772479 2.588780 17 C 6.537003 1.350481 4.101865 4.159346 3.927914 18 C 7.283441 2.373878 3.639641 5.056706 4.925069 19 C 6.878633 3.616660 2.377088 4.872725 4.901540 20 C 5.647227 4.083095 1.373010 3.762551 3.921993 21 C 2.818454 5.913403 2.883601 2.402093 2.653462 22 C 1.786770 6.871447 4.195574 2.880652 2.962681 23 C 1.689654 8.728508 6.618805 4.449822 4.378504 24 C 2.566746 8.872611 6.087830 4.913298 4.864193 25 C 3.989402 10.143356 7.096111 6.367771 6.294427 26 C 4.667762 11.240223 8.445022 7.306902 7.207924 27 C 6.046410 12.449535 9.467867 8.648784 8.540958 28 C 6.762516 12.674778 9.338714 9.151405 9.054359 29 C 6.320184 11.718326 8.141329 8.427027 8.352070 30 C 5.016405 10.429610 6.934509 7.045207 6.985055 31 C 8.180746 14.003070 10.583095 10.571574 10.467380 32 H 8.233395 5.181458 5.297676 5.574008 6.134428 33 H 4.940248 5.649478 5.544841 2.709476 3.439681 34 H 4.888299 2.570297 4.529901 2.407616 2.086684 35 H 8.315983 2.595078 4.548641 6.102097 5.918134 36 H 3.767808 6.177092 2.219246 3.380085 3.603939 37 H 2.421645 9.527231 7.685633 5.224509 5.118441 38 H 4.365589 11.252523 8.814810 7.137738 7.031821 39 H 6.727703 13.314002 10.489514 9.427285 9.307565 40 H 7.160564 12.081723 8.286357 9.065519 8.999586 41 H 4.978391 9.736909 6.003777 6.622973 6.589012 42 H 4.805418 6.184464 2.381289 3.300888 4.072015 43 H 3.743786 6.602400 3.929924 2.496029 3.432804 6 7 8 9 10 6 N 0.000000 7 N 2.275632 0.000000 8 N 2.196819 1.361840 0.000000 9 N 7.965580 6.871692 5.989543 0.000000 10 N 15.505846 14.274878 13.460945 7.608644 0.000000 11 C 1.360777 1.324971 2.083768 7.945731 15.441777 12 C 1.322350 2.218441 1.350320 6.764977 14.265727 13 C 3.600894 2.437144 1.442996 4.616121 12.029002 14 C 4.292799 3.359185 2.473638 3.782986 11.383113 15 C 4.279143 3.161028 2.852360 4.756393 12.219276 16 C 4.101327 3.630015 3.390074 5.754317 13.183400 17 C 4.669782 4.150428 4.318763 6.863768 14.113292 18 C 5.365179 4.319295 4.795585 7.138937 14.157652 19 C 5.465296 3.901056 4.401842 6.368436 13.283419 20 C 4.958344 3.294405 3.464116 5.173504 12.317409 21 C 5.729506 4.564012 3.759860 2.382264 9.942865 22 C 6.694815 5.782033 4.808339 1.344087 8.905902 23 C 8.401963 7.889165 6.732606 2.312886 7.760582 24 C 8.813811 7.941007 6.933563 1.342965 6.857221 25 C 10.229470 9.239700 8.289558 2.435857 5.392019 26 C 11.211587 10.389649 9.354369 3.716292 4.833414 27 C 12.531182 11.611543 10.623252 4.858279 3.511782 28 C 12.955989 11.813499 10.946877 5.063537 2.593482 29 C 12.122356 10.820676 10.057571 4.217830 3.514039 30 C 10.755871 9.503067 8.710818 2.834177 4.834352 31 C 14.354701 13.159251 12.323785 6.456813 1.168854 32 H 2.150480 2.099346 3.125812 8.884541 16.348171 33 H 2.153918 3.243355 2.133030 6.570784 13.971653 34 H 3.952120 4.048319 3.540807 5.919759 13.360841 35 H 6.123605 5.172911 5.775409 8.116993 14.956026 36 H 6.244321 4.727366 4.192015 2.554777 9.745348 37 H 9.117932 8.781959 7.569172 3.348454 7.686724 38 H 11.042276 10.433699 9.308072 4.070853 5.634834 39 H 13.319737 12.506531 11.467828 5.821492 3.492340 40 H 12.632959 11.180902 10.526795 4.858091 3.495221 41 H 10.176232 8.775514 8.093551 2.471846 5.654242 42 H 4.224996 2.510431 2.055993 4.690385 11.862520 43 H 4.010214 3.253747 2.081088 4.496170 11.718021 11 12 13 14 15 11 C 0.000000 12 C 2.087365 0.000000 13 C 3.467724 2.523151 0.000000 14 C 4.264711 3.234727 1.550797 0.000000 15 C 3.970816 3.618230 2.530222 1.560631 0.000000 16 C 4.001432 3.691956 3.520394 2.558754 1.396121 17 C 4.347015 4.611672 4.642233 3.830601 2.399868 18 C 4.698714 5.373050 5.025885 4.364235 2.806221 19 C 4.636145 5.289174 4.368852 3.849137 2.416319 20 C 4.271744 4.486706 3.129859 2.580105 1.394493 21 C 5.617204 4.626873 2.491065 1.476913 2.480023 22 C 6.768445 5.486279 3.509090 2.567734 3.708038 23 C 8.744437 7.115363 5.517851 4.730094 5.961288 24 C 8.946131 7.555066 5.587890 4.790744 5.882282 25 C 10.301334 8.973807 6.903741 6.157299 7.164548 26 C 11.396765 9.924222 7.999971 7.285240 8.371845 27 C 12.662686 11.248371 9.240171 8.548222 9.576975 28 C 12.943533 11.708932 9.526970 8.844424 9.742513 29 C 11.995588 10.921365 8.631929 7.946283 8.731476 30 C 10.655358 9.554705 7.293518 6.573215 7.395836 31 C 14.311626 13.111608 10.896046 10.235536 11.096407 32 H 1.081368 3.130821 4.454895 5.214147 4.710279 33 H 3.148409 1.080165 2.849157 3.355591 4.041645 34 H 4.212502 3.475812 3.751442 2.774904 2.171028 35 H 5.412584 6.287248 6.088357 5.451539 3.892530 36 H 5.901777 5.251764 2.938145 2.194465 2.701913 37 H 9.568542 7.826517 6.418103 5.677022 6.927876 38 H 11.355251 9.739939 8.019926 7.319006 8.493724 39 H 13.521708 12.021944 10.107466 9.431420 10.506174 40 H 12.398645 11.476645 9.106426 8.448678 9.108881 41 H 9.965448 9.030790 6.687274 5.970321 6.660311 42 H 3.760958 3.344324 1.088304 2.183976 2.840796 43 H 4.132268 2.786459 1.092785 2.156675 3.467335 16 17 18 19 20 16 C 0.000000 17 C 1.388286 0.000000 18 C 2.435093 1.396361 0.000000 19 C 2.782942 2.381163 1.379753 0.000000 20 C 2.396343 2.732648 2.385986 1.369036 0.000000 21 C 3.617763 4.776277 5.095022 4.358540 3.051902 22 C 4.638857 5.856105 6.295560 5.644181 4.385345 23 C 6.642188 7.908829 8.526469 8.006502 6.782481 24 C 6.752013 7.920224 8.319145 7.635314 6.439251 25 C 8.074006 9.172169 9.462698 8.709296 7.569279 26 C 9.200152 10.341718 10.725157 10.031908 8.877681 27 C 10.440267 11.531372 11.832032 11.089043 9.977264 28 C 10.690797 11.686441 11.824747 10.990413 9.951447 29 C 9.743855 10.670126 10.696466 9.800769 8.807213 30 C 8.406615 9.377728 9.465208 8.595128 7.547001 31 C 12.054731 13.011566 13.094084 12.235110 11.238644 32 H 4.639022 4.684816 4.857110 4.888880 4.799100 33 H 4.056588 5.135962 6.054627 6.013115 5.108842 34 H 1.083178 2.136442 3.404062 3.864893 3.393531 35 H 3.403129 2.143333 1.089048 2.175969 3.390754 36 H 3.991405 4.933311 4.949588 3.988329 2.740229 37 H 7.512564 8.791911 9.486711 9.028832 7.814328 38 H 9.225862 10.429888 10.944757 10.339743 9.151571 39 H 11.321973 12.440520 12.800916 12.095619 10.970633 40 H 10.163643 10.995701 10.888261 9.931820 9.024009 41 H 7.732650 8.629129 8.605434 7.673347 6.669756 42 H 4.039032 4.979154 5.063408 4.154921 2.933699 43 H 4.374746 5.592734 6.075477 5.438900 4.164587 21 22 23 24 25 21 C 0.000000 22 C 1.380192 0.000000 23 C 3.795427 2.432041 0.000000 24 C 3.530849 2.226292 1.402701 0.000000 25 C 4.806953 3.603253 2.544013 1.465364 0.000000 26 C 6.022243 4.726560 3.003040 2.502253 1.402806 27 C 7.223562 5.985109 4.387064 3.771126 2.422881 28 C 7.427047 6.336404 5.207333 4.263759 2.798538 29 C 6.485034 5.554028 4.963083 3.754708 2.422881 30 C 5.118893 4.171140 3.792370 2.478372 1.403413 31 C 8.803416 7.745868 6.605996 5.688373 4.223165 32 H 6.532854 7.740173 9.780306 9.932398 11.267014 33 H 4.653234 5.264117 6.574994 7.192635 8.631973 34 H 3.915347 4.709114 6.420980 6.751940 8.133604 35 H 6.147140 7.325350 9.531047 9.296071 10.395576 36 H 1.084961 2.085032 4.462882 3.871235 4.928995 37 H 4.842595 3.495775 1.081569 2.236417 2.928091 38 H 6.195919 4.834436 2.689172 2.737143 2.165997 39 H 8.156596 6.872771 5.039315 4.647480 3.406816 40 H 6.971988 6.199587 5.911533 4.624721 3.407475 41 H 4.493546 3.785310 4.071494 2.670027 2.149164 42 H 2.684459 3.810284 5.955465 5.782504 6.970474 43 H 2.784933 3.414826 5.050676 5.268440 6.582146 26 27 28 29 30 26 C 0.000000 27 C 1.384629 0.000000 28 C 2.411826 1.403422 0.000000 29 C 2.791885 2.430640 1.404081 0.000000 30 C 2.418301 2.791711 2.411654 1.383846 0.000000 31 C 3.713431 2.448902 1.424628 2.450772 3.713999 32 H 12.396389 13.645044 13.874656 12.880670 11.554884 33 H 9.467061 10.819535 11.397243 10.720611 9.355210 34 H 9.146351 10.438500 10.826114 9.991366 8.636046 35 H 11.662948 12.736221 12.680531 11.528860 10.338814 36 H 6.255764 7.331715 7.328834 6.237456 4.936541 37 H 2.861017 4.191589 5.247637 5.291195 4.308672 38 H 1.085025 2.130504 3.388761 3.876834 3.408260 39 H 2.147350 1.084324 2.158780 3.412287 3.876015 40 H 3.876442 3.412101 2.159081 1.084580 2.147413 41 H 3.397039 3.876012 3.398704 2.145960 1.084385 42 H 8.149438 9.302996 9.441528 8.448706 7.164894 43 H 7.557811 8.815343 9.211269 8.434571 7.113107 31 32 33 34 35 31 C 0.000000 32 H 15.228416 0.000000 33 H 12.810433 4.163954 0.000000 34 H 12.215410 4.934428 3.589337 0.000000 35 H 13.916697 5.387040 6.997417 4.274359 0.000000 36 H 8.643533 6.716737 5.449473 4.527986 5.948601 37 H 6.572864 10.622095 7.178484 7.185836 10.483378 38 H 4.577347 12.387120 9.177503 9.046768 11.907185 39 H 2.671171 14.524522 11.526434 11.252990 13.710897 40 H 2.673222 13.231585 11.362785 10.510091 11.666107 41 H 4.593712 10.816790 8.943295 8.075378 9.457627 42 H 10.761427 4.605152 3.834898 4.499557 6.087991 43 H 10.583060 5.162685 2.768710 4.406035 7.145434 36 37 38 39 40 36 H 0.000000 37 H 5.541561 0.000000 38 H 6.602697 2.178730 0.000000 39 H 8.331516 4.630983 2.454545 0.000000 40 H 6.566780 6.318893 4.961359 4.306287 0.000000 41 H 4.130717 4.798694 4.301229 4.960332 2.480161 42 H 2.719572 6.915916 8.299598 10.221861 8.811619 43 H 3.393903 5.858740 7.486677 9.618800 8.995057 41 42 43 41 H 0.000000 42 H 6.458409 0.000000 43 H 6.639537 1.781781 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): 0.3449914 0.0570233 0.0542972 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2809.4539338542 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 : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ 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-127091.chk" B after Tr= -0.004475 0.002214 -0.001094 Rot= 1.000000 -0.000033 0.000007 0.000157 Ang= -0.02 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37065675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2481. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 1764 1269. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2481. Iteration 1 A^-1*A deviation from orthogonality is 2.04D-15 for 1696 219. Error on total polarization charges = 0.00950 SCF Done: E(RM06L) = -1754.61657210 A.U. after 11 cycles NFock= 11 Conv=0.48D-08 -V/T= 2.0065 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000006806 0.000003701 0.000007169 2 9 -0.000000770 -0.000004306 -0.000014683 3 9 -0.000031572 -0.000031361 -0.000027044 4 8 0.000067807 0.000035582 -0.000044546 5 1 -0.000050358 -0.000003267 0.000006291 6 7 0.000012929 0.000002151 -0.000000037 7 7 0.000010423 0.000010146 0.000008438 8 7 0.000012294 -0.000006003 -0.000040451 9 7 0.000010426 0.000009423 0.000011712 10 7 0.000010849 -0.000000558 -0.000018030 11 6 -0.000024922 -0.000013651 0.000031389 12 6 -0.000001883 0.000013096 0.000019590 13 6 -0.000044969 0.000003031 -0.000006682 14 6 -0.000019988 -0.000076362 0.000043276 15 6 0.000008728 0.000059507 -0.000034263 16 6 -0.000002841 -0.000007848 -0.000004478 17 6 0.000007585 0.000032270 0.000033662 18 6 0.000006358 -0.000037466 0.000008215 19 6 -0.000022262 0.000002218 -0.000045808 20 6 0.000063911 -0.000007724 0.000087171 21 6 0.000026999 0.000007234 -0.000023926 22 6 -0.000020949 -0.000020312 0.000018047 23 6 -0.000012890 0.000009244 -0.000015379 24 6 0.000005258 0.000009678 0.000011171 25 6 -0.000001437 0.000009640 -0.000010617 26 6 -0.000001615 0.000028875 0.000004203 27 6 -0.000000810 0.000026514 -0.000029854 28 6 0.000010944 0.000003760 -0.000023364 29 6 0.000002949 -0.000027707 0.000009624 30 6 -0.000010469 -0.000025435 -0.000001172 31 6 -0.000029416 0.000011199 0.000036830 32 1 0.000007343 0.000004799 -0.000014752 33 1 -0.000004785 -0.000030774 0.000009492 34 1 -0.000000934 -0.000018539 -0.000008848 35 1 -0.000000990 0.000016192 -0.000015278 36 1 0.000001358 0.000023252 0.000007532 37 1 -0.000006035 -0.000015332 0.000015314 38 1 0.000004939 -0.000027232 -0.000007599 39 1 -0.000004123 -0.000011999 0.000017826 40 1 -0.000005542 0.000023174 0.000004372 41 1 0.000000918 0.000015471 -0.000013393 42 1 0.000002052 0.000028500 0.000007693 43 1 0.000018681 -0.000022781 0.000001187 ------------------------------------------------------------------- Cartesian Forces: Max 0.000087171 RMS 0.000023304 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000053991 RMS 0.000013174 Search for a local minimum. Step number 11 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 DE= -3.35D-07 DEPred=-3.32D-07 R= 1.01D+00 Trust test= 1.01D+00 RLast= 1.01D-02 DXMaxT set to 3.73D-01 ITU= 0 0 1 1 1 0 1 0 -1 1 0 Eigenvalues --- 0.00239 0.00573 0.00974 0.01105 0.01185 Eigenvalues --- 0.01360 0.01529 0.01565 0.01681 0.01773 Eigenvalues --- 0.01800 0.01812 0.01827 0.02002 0.02045 Eigenvalues --- 0.02049 0.02121 0.02126 0.02132 0.02160 Eigenvalues --- 0.02170 0.02172 0.02183 0.02200 0.02207 Eigenvalues --- 0.02213 0.02237 0.02281 0.02305 0.02315 Eigenvalues --- 0.02364 0.02446 0.02478 0.02482 0.03649 Eigenvalues --- 0.04343 0.05189 0.05502 0.07057 0.07213 Eigenvalues --- 0.08258 0.08554 0.09300 0.12601 0.13792 Eigenvalues --- 0.15803 0.15918 0.15995 0.15999 0.16000 Eigenvalues --- 0.16002 0.16004 0.16008 0.16086 0.16118 Eigenvalues --- 0.16351 0.17468 0.20694 0.22043 0.22422 Eigenvalues --- 0.22729 0.22991 0.23442 0.23627 0.23667 Eigenvalues --- 0.23973 0.24039 0.24806 0.24919 0.24973 Eigenvalues --- 0.25000 0.25178 0.25406 0.25959 0.26098 Eigenvalues --- 0.26451 0.26596 0.28260 0.32705 0.34185 Eigenvalues --- 0.34300 0.34448 0.34836 0.34986 0.35051 Eigenvalues --- 0.35141 0.35170 0.35259 0.35419 0.35469 Eigenvalues --- 0.35603 0.36141 0.36228 0.37302 0.38109 Eigenvalues --- 0.40167 0.41313 0.41452 0.42134 0.42287 Eigenvalues --- 0.43434 0.44128 0.44819 0.45158 0.45756 Eigenvalues --- 0.46047 0.46526 0.46703 0.46963 0.48534 Eigenvalues --- 0.48752 0.49330 0.50930 0.51246 0.52614 Eigenvalues --- 0.53194 0.53793 0.54746 0.55981 0.57681 Eigenvalues --- 0.58754 0.65694 1.22629 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 11 10 9 8 7 6 5 4 RFO step: Lambda=-2.59297135D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.25869 0.09646 -0.20146 -0.09275 -0.03782 RFO-DIIS coefs: -0.01565 -0.00911 0.00163 Iteration 1 RMS(Cart)= 0.00161335 RMS(Int)= 0.00000107 Iteration 2 RMS(Cart)= 0.00000177 RMS(Int)= 0.00000003 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.37651 -0.00000 0.00005 -0.00004 0.00000 3.37651 R2 3.19298 0.00000 -0.00003 -0.00002 -0.00005 3.19293 R3 2.55204 0.00001 -0.00006 0.00006 -0.00000 2.55204 R4 2.59461 -0.00005 0.00003 -0.00005 -0.00002 2.59459 R5 1.82730 0.00005 -0.00008 0.00009 0.00002 1.82732 R6 2.67707 -0.00003 0.00019 -0.00015 0.00005 2.67712 R7 2.57150 0.00000 0.00003 -0.00001 0.00002 2.57152 R8 2.49888 -0.00000 -0.00002 0.00004 0.00001 2.49889 R9 2.57350 -0.00001 0.00002 -0.00001 0.00001 2.57352 R10 2.50383 -0.00001 -0.00001 -0.00000 -0.00001 2.50382 R11 2.55173 -0.00001 0.00001 -0.00003 -0.00002 2.55171 R12 2.72687 -0.00000 -0.00002 0.00002 -0.00000 2.72687 R13 2.53996 0.00000 -0.00001 0.00002 0.00001 2.53996 R14 2.53784 -0.00002 0.00003 -0.00004 -0.00001 2.53782 R15 2.20881 -0.00002 0.00001 -0.00002 -0.00000 2.20881 R16 2.04349 0.00002 -0.00005 0.00006 0.00002 2.04350 R17 2.04122 0.00003 -0.00006 0.00009 0.00003 2.04124 R18 2.93058 -0.00002 -0.00004 -0.00004 -0.00008 2.93050 R19 2.05660 0.00003 -0.00006 0.00009 0.00003 2.05663 R20 2.06506 0.00002 -0.00006 0.00007 0.00001 2.06508 R21 2.94917 0.00001 -0.00015 0.00007 -0.00008 2.94908 R22 2.79096 0.00001 0.00002 0.00002 0.00004 2.79100 R23 2.63829 0.00002 -0.00004 0.00004 0.00000 2.63829 R24 2.63521 -0.00003 0.00010 -0.00008 0.00002 2.63524 R25 2.62348 -0.00000 0.00002 -0.00002 0.00000 2.62348 R26 2.04691 0.00002 -0.00003 0.00006 0.00002 2.04693 R27 2.63874 -0.00002 0.00007 -0.00008 -0.00002 2.63872 R28 2.60736 -0.00001 -0.00001 0.00002 0.00002 2.60737 R29 2.05800 0.00002 -0.00004 0.00006 0.00002 2.05802 R30 2.58710 0.00004 -0.00009 0.00011 0.00002 2.58712 R31 2.60819 0.00002 -0.00002 0.00003 0.00002 2.60820 R32 2.05028 0.00002 -0.00004 0.00006 0.00002 2.05030 R33 2.65072 0.00001 -0.00004 0.00004 0.00000 2.65072 R34 2.04387 0.00002 -0.00005 0.00007 0.00002 2.04388 R35 2.76914 -0.00002 0.00002 -0.00006 -0.00005 2.76909 R36 2.65092 -0.00001 0.00001 -0.00002 -0.00001 2.65090 R37 2.65207 -0.00001 0.00001 -0.00003 -0.00001 2.65205 R38 2.61657 -0.00000 0.00001 -0.00000 0.00001 2.61658 R39 2.05040 0.00003 -0.00005 0.00009 0.00003 2.05043 R40 2.65208 -0.00000 0.00001 -0.00002 -0.00000 2.65208 R41 2.04908 0.00002 -0.00005 0.00007 0.00001 2.04909 R42 2.65333 -0.00001 0.00003 -0.00003 -0.00000 2.65332 R43 2.69216 0.00002 -0.00004 0.00006 0.00002 2.69218 R44 2.61509 0.00001 -0.00002 0.00003 0.00001 2.61510 R45 2.04956 0.00002 -0.00005 0.00006 0.00002 2.04958 R46 2.04919 0.00002 -0.00004 0.00006 0.00002 2.04921 A1 1.54883 -0.00000 -0.00001 0.00000 -0.00000 1.54882 A2 1.89565 -0.00001 0.00002 -0.00007 -0.00004 1.89561 A3 1.78266 0.00000 -0.00004 0.00006 0.00002 1.78268 A4 1.77503 -0.00002 -0.00002 0.00001 -0.00002 1.77502 A5 1.91570 0.00002 -0.00001 0.00005 0.00004 1.91574 A6 2.10551 -0.00001 -0.00002 0.00002 0.00000 2.10551 A7 2.25419 -0.00002 0.00003 -0.00008 -0.00005 2.25414 A8 1.95294 -0.00000 -0.00002 -0.00001 -0.00002 1.95291 A9 2.02165 0.00001 0.00004 -0.00004 -0.00000 2.02164 A10 2.14701 -0.00001 -0.00002 0.00001 -0.00001 2.14700 A11 2.11449 -0.00000 -0.00002 0.00003 0.00001 2.11450 A12 1.92960 -0.00002 0.00003 -0.00007 -0.00004 1.92956 A13 2.21867 0.00000 0.00005 -0.00001 0.00004 2.21871 A14 2.13491 0.00002 -0.00008 0.00008 -0.00001 2.13490 A15 1.94397 -0.00001 -0.00004 -0.00001 -0.00006 1.94391 A16 1.88157 0.00001 0.00000 0.00004 0.00004 1.88161 A17 1.91173 -0.00001 0.00009 -0.00014 -0.00005 1.91168 A18 1.92804 -0.00001 0.00006 -0.00004 0.00002 1.92806 A19 1.88642 0.00001 -0.00005 0.00009 0.00004 1.88646 A20 1.91211 0.00000 -0.00006 0.00007 0.00000 1.91211 A21 1.81919 -0.00000 -0.00006 0.00003 -0.00003 1.81915 A22 1.94275 -0.00001 0.00003 -0.00007 -0.00004 1.94271 A23 1.95847 0.00004 -0.00022 0.00039 0.00017 1.95864 A24 1.89926 -0.00001 0.00019 -0.00023 -0.00004 1.89922 A25 1.93207 -0.00002 0.00011 -0.00016 -0.00005 1.93202 A26 1.90996 -0.00000 -0.00004 0.00003 -0.00001 1.90995 A27 2.09007 0.00000 0.00013 -0.00009 0.00004 2.09012 A28 2.12126 -0.00002 -0.00004 0.00003 -0.00002 2.12124 A29 2.06551 0.00002 -0.00009 0.00006 -0.00003 2.06548 A30 2.07799 -0.00001 0.00008 -0.00007 0.00001 2.07800 A31 2.12471 0.00001 -0.00002 0.00006 0.00004 2.12475 A32 2.07911 -0.00000 -0.00005 0.00000 -0.00005 2.07906 A33 2.06681 -0.00000 -0.00001 0.00000 -0.00001 2.06680 A34 2.08704 -0.00001 0.00006 -0.00005 0.00001 2.08705 A35 2.12868 0.00001 -0.00006 0.00006 0.00000 2.12869 A36 2.06166 -0.00000 -0.00001 0.00003 0.00002 2.06169 A37 2.07076 0.00001 -0.00006 0.00004 -0.00002 2.07074 A38 2.15006 -0.00001 0.00007 -0.00007 -0.00000 2.15006 A39 2.10237 0.00001 0.00002 -0.00006 -0.00004 2.10232 A40 2.05541 0.00000 -0.00005 0.00001 -0.00004 2.05537 A41 2.09791 0.00002 0.00001 -0.00001 0.00000 2.09791 A42 2.12818 -0.00002 0.00004 -0.00000 0.00004 2.12822 A43 2.23312 0.00005 -0.00002 0.00018 0.00015 2.23327 A44 2.04285 -0.00002 0.00000 -0.00006 -0.00006 2.04279 A45 2.00698 -0.00003 0.00002 -0.00012 -0.00010 2.00688 A46 1.96728 0.00000 -0.00000 0.00001 0.00001 1.96729 A47 2.18593 0.00003 -0.00003 0.00009 0.00007 2.18600 A48 2.12853 -0.00003 0.00003 -0.00012 -0.00009 2.12844 A49 1.95249 -0.00000 0.00002 -0.00001 0.00001 1.95250 A50 2.09824 0.00000 0.00005 0.00000 0.00005 2.09829 A51 2.23241 -0.00000 -0.00007 0.00001 -0.00006 2.23234 A52 2.00305 0.00000 0.00001 0.00000 0.00001 2.00306 A53 2.09869 -0.00001 0.00006 -0.00003 0.00003 2.09872 A54 2.18143 0.00000 -0.00007 0.00003 -0.00004 2.18139 A55 2.12000 -0.00001 -0.00004 -0.00002 -0.00006 2.11994 A56 2.08570 0.00001 0.00002 0.00001 0.00003 2.08573 A57 2.07748 0.00000 0.00003 0.00001 0.00003 2.07751 A58 2.10720 -0.00000 -0.00001 -0.00002 -0.00003 2.10717 A59 2.10365 -0.00000 -0.00000 -0.00001 -0.00001 2.10363 A60 2.07233 0.00001 0.00001 0.00003 0.00004 2.07237 A61 2.09051 0.00001 -0.00002 0.00003 0.00000 2.09051 A62 2.10085 -0.00000 -0.00000 -0.00001 -0.00001 2.10084 A63 2.09182 -0.00000 0.00002 -0.00002 0.00001 2.09183 A64 2.09336 -0.00000 0.00004 -0.00002 0.00001 2.09337 A65 2.09399 0.00000 -0.00003 0.00002 -0.00002 2.09398 A66 2.09583 0.00000 -0.00000 0.00000 0.00000 2.09584 A67 2.09041 0.00000 -0.00002 0.00001 -0.00002 2.09039 A68 2.09100 -0.00000 0.00002 -0.00002 0.00000 2.09100 A69 2.10178 0.00000 -0.00000 0.00001 0.00001 2.10179 A70 2.10742 -0.00000 -0.00000 -0.00001 -0.00001 2.10741 A71 2.07613 0.00000 0.00000 0.00002 0.00003 2.07616 A72 2.09964 -0.00000 0.00000 -0.00002 -0.00002 2.09962 A73 3.14147 0.00000 -0.00000 0.00002 0.00002 3.14149 A74 3.14148 0.00002 -0.00002 0.00069 0.00066 3.14215 D1 -0.01468 0.00000 0.00019 -0.00005 0.00013 -0.01455 D2 3.06987 -0.00000 0.00019 -0.00025 -0.00006 3.06981 D3 0.00544 -0.00000 -0.00025 0.00011 -0.00014 0.00530 D4 3.13782 -0.00000 -0.00032 0.00001 -0.00031 3.13751 D5 -2.98114 0.00000 0.00089 -0.00032 0.00057 -2.98057 D6 -0.93665 -0.00001 0.00110 -0.00061 0.00049 -0.93616 D7 1.21058 0.00000 0.00092 -0.00035 0.00057 1.21115 D8 0.00317 0.00001 0.00007 0.00014 0.00021 0.00338 D9 3.13458 -0.00000 0.00004 -0.00008 -0.00004 3.13454 D10 -0.01175 -0.00000 -0.00004 -0.00008 -0.00011 -0.01187 D11 3.13378 -0.00000 0.00004 -0.00014 -0.00010 3.13368 D12 -0.01338 0.00000 0.00004 0.00008 0.00012 -0.01326 D13 -3.03298 0.00001 0.00005 0.00012 0.00017 -3.03281 D14 0.00633 -0.00001 -0.00007 -0.00014 -0.00021 0.00613 D15 -3.12528 0.00000 -0.00004 0.00008 0.00004 -3.12524 D16 0.01672 0.00000 -0.00000 0.00000 -0.00000 0.01672 D17 -3.12859 0.00000 -0.00007 0.00006 -0.00002 -3.12860 D18 3.02287 -0.00000 -0.00001 -0.00004 -0.00005 3.02281 D19 -0.12244 -0.00000 -0.00008 0.00002 -0.00007 -0.12251 D20 1.72599 -0.00000 -0.00002 -0.00008 -0.00010 1.72589 D21 -0.39188 0.00000 -0.00007 -0.00004 -0.00011 -0.39199 D22 -2.47131 -0.00000 -0.00004 -0.00007 -0.00011 -2.47142 D23 -1.26736 -0.00000 -0.00001 -0.00003 -0.00004 -1.26741 D24 2.89796 0.00000 -0.00006 0.00000 -0.00006 2.89790 D25 0.81853 0.00000 -0.00003 -0.00002 -0.00006 0.81847 D26 0.02004 -0.00000 -0.00006 -0.00002 -0.00008 0.01995 D27 -3.06665 0.00000 -0.00007 0.00016 0.00010 -3.06655 D28 -0.01618 0.00000 -0.00014 0.00011 -0.00003 -0.01621 D29 3.13114 0.00000 0.00004 0.00012 0.00016 3.13130 D30 1.18797 -0.00002 0.00012 -0.00023 -0.00010 1.18786 D31 -0.88641 -0.00000 0.00003 -0.00004 -0.00002 -0.88643 D32 -2.98603 0.00001 -0.00012 0.00017 0.00005 -2.98598 D33 -3.00466 -0.00002 0.00014 -0.00021 -0.00008 -3.00474 D34 1.20415 -0.00000 0.00004 -0.00003 0.00001 1.20415 D35 -0.89548 0.00002 -0.00010 0.00018 0.00008 -0.89540 D36 -0.91289 -0.00001 0.00006 -0.00010 -0.00004 -0.91293 D37 -2.98726 0.00001 -0.00003 0.00008 0.00005 -2.98722 D38 1.19630 0.00002 -0.00017 0.00029 0.00011 1.19641 D39 -0.08449 0.00001 0.00000 0.00001 0.00001 -0.08448 D40 -3.10334 0.00001 0.00001 0.00002 0.00004 -3.10330 D41 1.91068 0.00000 0.00006 -0.00013 -0.00007 1.91060 D42 -1.10817 0.00000 0.00007 -0.00012 -0.00005 -1.10822 D43 -2.25927 -0.00003 0.00028 -0.00045 -0.00017 -2.25944 D44 1.00506 -0.00003 0.00030 -0.00044 -0.00014 1.00492 D45 0.20860 0.00000 -0.00010 0.00015 0.00005 0.20864 D46 -2.95809 0.00000 -0.00016 0.00008 -0.00009 -2.95818 D47 -1.81576 -0.00001 0.00004 -0.00002 0.00002 -1.81574 D48 1.30073 -0.00001 -0.00002 -0.00009 -0.00011 1.30062 D49 2.37420 0.00001 -0.00024 0.00034 0.00010 2.37430 D50 -0.79250 0.00001 -0.00030 0.00027 -0.00003 -0.79252 D51 -3.04041 0.00000 -0.00013 0.00009 -0.00004 -3.04045 D52 0.04421 -0.00000 -0.00002 0.00000 -0.00002 0.04419 D53 -0.01766 0.00000 -0.00014 0.00008 -0.00006 -0.01772 D54 3.06696 -0.00000 -0.00003 -0.00001 -0.00004 3.06691 D55 -0.01019 -0.00001 0.00027 -0.00022 0.00005 -0.01014 D56 3.06922 -0.00000 0.00025 -0.00021 0.00004 3.06925 D57 -3.03071 -0.00001 0.00026 -0.00020 0.00007 -3.03064 D58 0.04869 -0.00000 0.00025 -0.00019 0.00006 0.04875 D59 -3.13933 -0.00000 0.00008 -0.00023 -0.00015 -3.13948 D60 -0.03689 0.00000 -0.00008 0.00010 0.00003 -0.03686 D61 0.05773 -0.00000 -0.00003 -0.00014 -0.00017 0.05756 D62 -3.12301 0.00000 -0.00019 0.00019 0.00000 -3.12301 D63 -3.12040 0.00000 0.00004 0.00016 0.00019 -3.12020 D64 0.06016 0.00000 0.00014 0.00003 0.00017 0.06032 D65 0.06079 -0.00000 0.00020 -0.00018 0.00002 0.06081 D66 -3.04185 -0.00001 0.00031 -0.00031 -0.00000 -3.04185 D67 -0.02962 0.00000 -0.00010 0.00007 -0.00003 -0.02965 D68 3.07111 0.00000 -0.00021 0.00021 -0.00000 3.07111 D69 3.05319 0.00000 -0.00014 0.00012 -0.00002 3.05317 D70 -0.02473 0.00000 -0.00012 0.00011 -0.00001 -0.02474 D71 0.03416 0.00001 -0.00020 0.00022 0.00002 0.03417 D72 3.11373 -0.00000 -0.00019 0.00001 -0.00019 3.11354 D73 -3.08277 0.00001 -0.00014 0.00028 0.00015 -3.08263 D74 -0.00320 0.00000 -0.00013 0.00007 -0.00006 -0.00326 D75 0.00476 0.00000 0.00029 -0.00015 0.00013 0.00489 D76 3.14032 -0.00000 0.00010 -0.00016 -0.00007 3.14025 D77 -3.12675 0.00000 0.00036 -0.00004 0.00032 -3.12643 D78 0.00881 -0.00000 0.00017 -0.00005 0.00012 0.00893 D79 -3.09115 0.00001 0.00240 0.00021 0.00261 -3.08854 D80 0.04758 0.00001 0.00232 0.00025 0.00258 0.05016 D81 0.05678 0.00001 0.00260 0.00022 0.00282 0.05960 D82 -3.08767 0.00001 0.00252 0.00026 0.00279 -3.08488 D83 3.14036 0.00000 -0.00002 0.00001 -0.00001 3.14036 D84 0.00402 0.00000 0.00018 0.00002 0.00020 0.00422 D85 0.00162 -0.00000 0.00005 -0.00003 0.00002 0.00164 D86 -3.13473 0.00000 0.00025 -0.00002 0.00023 -3.13450 D87 -3.14049 -0.00000 0.00001 -0.00001 0.00000 -3.14049 D88 0.00144 -0.00000 0.00004 -0.00003 0.00001 0.00145 D89 -0.00169 0.00000 -0.00006 0.00004 -0.00002 -0.00171 D90 3.14025 0.00000 -0.00003 0.00001 -0.00002 3.14023 D91 -0.00062 0.00000 -0.00002 0.00001 -0.00001 -0.00063 D92 -3.14031 0.00000 0.00004 0.00002 0.00006 -3.14025 D93 3.13581 -0.00000 -0.00021 0.00001 -0.00021 3.13561 D94 -0.00388 -0.00000 -0.00016 0.00001 -0.00014 -0.00402 D95 -0.00032 -0.00000 -0.00001 -0.00000 -0.00001 -0.00033 D96 -3.14059 -0.00000 0.00003 -0.00002 0.00001 -3.14058 D97 3.13937 -0.00000 -0.00006 -0.00001 -0.00007 3.13930 D98 -0.00089 -0.00000 -0.00003 -0.00003 -0.00005 -0.00094 D99 0.00025 0.00000 -0.00001 0.00001 0.00000 0.00026 D100 -3.14126 -0.00000 -0.00002 -0.00001 -0.00004 -3.14130 D101 3.14052 0.00000 -0.00004 0.00003 -0.00001 3.14050 D102 -0.00100 -0.00000 -0.00006 0.00000 -0.00005 -0.00105 D103 0.00076 -0.00000 0.00004 -0.00003 0.00001 0.00078 D104 -3.14118 0.00000 0.00001 -0.00000 0.00001 -3.14117 D105 -3.14091 0.00000 0.00006 -0.00000 0.00005 -3.14085 D106 0.00034 0.00000 0.00003 0.00002 0.00005 0.00039 Item Value Threshold Converged? Maximum Force 0.000054 0.000002 NO RMS Force 0.000013 0.000001 NO Maximum Displacement 0.009486 0.000006 NO RMS Displacement 0.001613 0.000004 NO Predicted change in Energy=-1.231499D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.177834 5.356916 7.775618 2 9 0 0.038769 7.366340 1.072155 3 9 0 2.829878 10.167738 4.824712 4 8 0 2.570802 5.935426 5.052721 5 1 0 1.621211 5.752963 5.047604 6 7 0 4.945270 6.169852 1.650192 7 7 0 4.798012 8.215922 2.635287 8 7 0 4.641895 7.222930 3.554101 9 7 0 1.773770 7.737686 8.786911 10 7 0 0.080901 9.098469 16.078971 11 6 0 4.979863 7.523965 1.520094 12 6 0 4.720854 6.020504 2.944782 13 6 0 4.280919 7.531931 4.916617 14 6 0 2.761641 7.335277 5.157380 15 6 0 1.973179 8.099602 4.048521 16 6 0 1.291512 7.382303 3.063648 17 6 0 0.696922 8.072877 2.016313 18 6 0 0.722945 9.466946 1.940861 19 6 0 1.425662 10.157606 2.906741 20 6 0 2.046488 9.486778 3.925982 21 6 0 2.371868 7.854508 6.483959 22 6 0 2.087911 7.135240 7.627189 23 6 0 1.807463 5.512475 9.416797 24 6 0 1.626947 6.853375 9.786899 25 6 0 1.295695 7.314836 11.137657 26 6 0 1.198266 6.420165 12.213721 27 6 0 0.885709 6.872983 13.484340 28 6 0 0.664073 8.241659 13.701581 29 6 0 0.760277 9.145661 12.631552 30 6 0 1.073381 8.681580 11.365992 31 6 0 0.343446 8.712343 15.007432 32 1 0 5.153592 8.020859 0.575484 33 1 0 4.612550 5.091233 3.484702 34 1 0 1.258697 6.299615 3.067147 35 1 0 0.160027 9.957467 1.148041 36 1 0 2.318351 8.932400 6.595550 37 1 0 1.726947 4.633879 10.042413 38 1 0 1.371792 5.359330 12.065959 39 1 0 0.813137 6.176383 14.312142 40 1 0 0.588828 10.202965 12.801979 41 1 0 1.150278 9.372228 10.533524 42 1 0 4.566573 8.563995 5.110747 43 1 0 4.820862 6.868788 5.596981 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.317773 0.000000 3 F 5.681287 5.451587 0.000000 4 O 2.811275 4.929869 4.246360 0.000000 5 H 2.812249 4.572887 4.582662 0.966975 0.000000 6 N 6.770555 5.083253 5.525898 4.155750 4.771328 7 N 6.439119 5.080902 3.532240 4.000639 4.688017 8 N 5.232094 5.231577 3.683714 2.862333 3.676395 9 N 2.618024 7.916160 4.766502 4.222272 4.236133 10 N 9.345695 15.106507 11.634370 11.738085 11.629963 11 C 7.188814 4.963860 4.746837 4.561412 5.182693 12 C 5.499480 5.219188 4.930464 3.012203 3.755159 13 C 4.162637 5.727403 3.010223 2.343470 3.202488 14 C 3.333154 4.909588 2.852746 1.416670 1.953548 15 C 4.632004 3.624689 2.369302 2.459517 2.574638 16 C 5.204846 2.352799 3.636834 2.772444 2.588345 17 C 6.537519 1.350479 4.101835 4.159315 3.927472 18 C 7.283779 2.373878 3.639625 5.056667 4.924673 19 C 6.878834 3.616676 2.377086 4.872718 4.901267 20 C 5.647363 4.083077 1.372997 3.762518 3.921769 21 C 2.818510 5.913482 2.883385 2.402268 2.653882 22 C 1.786772 6.871744 4.195288 2.881080 2.963572 23 C 1.689628 8.729155 6.618463 4.450476 4.379769 24 C 2.566733 8.873117 6.087310 4.913852 4.865374 25 C 3.989352 10.143809 7.095495 6.368290 6.295567 26 C 4.667635 11.241627 8.444165 7.307445 7.209528 27 C 6.046284 12.450825 9.467014 8.649321 8.542478 28 C 6.762415 12.675156 9.338056 9.151891 9.055443 29 C 6.320138 11.717773 8.140924 8.427472 8.352717 30 C 5.016372 10.428967 6.934139 7.045638 6.985624 31 C 8.180648 14.003446 10.582453 10.572070 10.468467 32 H 8.233691 5.180395 5.297610 5.573642 6.133589 33 H 4.940687 5.649421 5.544768 2.709258 3.439281 34 H 4.889089 2.570237 4.529903 2.407645 2.086253 35 H 8.316333 2.595073 4.548651 6.102063 5.917728 36 H 3.767810 6.177129 2.218916 3.380222 3.604298 37 H 2.421661 9.527949 7.685341 5.225241 5.119732 38 H 4.365402 11.254722 8.813766 7.138279 7.033809 39 H 6.727561 13.315889 10.488542 9.427849 9.309347 40 H 7.160547 12.080471 8.286154 9.065931 8.999926 41 H 4.978418 9.735325 6.003702 6.623345 6.589096 42 H 4.805514 6.184304 2.381159 3.300885 4.071983 43 H 3.744037 6.602273 3.929820 2.496027 3.432877 6 7 8 9 10 6 N 0.000000 7 N 2.275632 0.000000 8 N 2.196788 1.361847 0.000000 9 N 7.965505 6.871480 5.989442 0.000000 10 N 15.505758 14.274546 13.460782 7.608657 0.000000 11 C 1.360788 1.324963 2.083754 7.945523 15.441495 12 C 1.322357 2.218468 1.350309 6.764946 14.265692 13 C 3.600855 2.437149 1.442995 4.615984 12.028812 14 C 4.292647 3.359062 2.473556 3.783031 11.383161 15 C 4.278930 3.160766 2.852201 4.756374 12.219254 16 C 4.100957 3.629595 3.389840 5.754529 13.183680 17 C 4.669477 4.150004 4.318567 6.863888 14.113457 18 C 5.365012 4.318965 4.795448 7.138836 14.157476 19 C 5.465230 3.900842 4.401767 6.368171 13.282989 20 C 4.958241 3.294215 3.464021 5.173232 12.317039 21 C 5.729377 4.563888 3.759785 2.382217 9.942848 22 C 6.694846 5.782008 4.808385 1.344091 8.905895 23 C 8.402269 7.889290 6.732820 2.312889 7.760472 24 C 8.813880 7.940891 6.933560 1.342959 6.857176 25 C 10.229486 9.239507 8.289501 2.435850 5.391998 26 C 11.211193 10.388904 9.353718 3.716194 4.833422 27 C 12.530821 11.610838 10.622666 4.858209 3.511782 28 C 12.955964 11.813255 10.946790 5.063536 2.593491 29 C 12.122700 10.820953 10.058030 4.217917 3.514040 30 C 10.756257 9.503416 8.711348 2.834279 4.834355 31 C 14.354682 13.159011 12.323709 6.456831 1.168853 32 H 2.150494 2.099351 3.125810 8.884308 16.347830 33 H 2.153961 3.243391 2.133028 6.570830 13.971736 34 H 3.951635 4.047899 3.540574 5.920224 13.361450 35 H 6.123458 5.172599 5.775289 8.116892 14.955828 36 H 6.244112 4.727129 4.191844 2.554599 9.745206 37 H 9.118453 8.782255 7.569564 3.348447 7.686485 38 H 11.041508 10.432482 9.306896 4.070666 5.634876 39 H 13.319142 12.505515 11.466913 5.821397 3.492340 40 H 12.633564 11.181556 10.527640 4.858236 3.495222 41 H 10.176972 8.776398 8.094641 2.472069 5.654245 42 H 4.225017 2.510502 2.056034 4.690066 11.862076 43 H 4.010128 3.253755 2.081058 4.496155 11.717970 11 12 13 14 15 11 C 0.000000 12 C 2.087394 0.000000 13 C 3.467701 2.523111 0.000000 14 C 4.264499 3.234615 1.550756 0.000000 15 C 3.970447 3.618094 2.530120 1.560587 0.000000 16 C 4.000820 3.691749 3.520290 2.558750 1.396124 17 C 4.346392 4.611542 4.642136 3.830590 2.399878 18 C 4.698252 5.372997 5.025792 4.364205 2.806233 19 C 4.635860 5.289173 4.368783 3.849124 2.416365 20 C 4.271489 4.486652 3.129771 2.580066 1.394506 21 C 5.617014 4.626779 2.491002 1.476934 2.479996 22 C 6.768390 5.486344 3.509109 2.567856 3.708102 23 C 8.744606 7.115682 5.517953 4.730296 5.961466 24 C 8.946049 7.555164 5.587813 4.790847 5.882342 25 C 10.301182 8.973863 6.903625 6.157364 7.164545 26 C 11.396162 9.923790 7.999157 7.285158 8.372067 27 C 12.662110 11.247993 9.239455 8.548164 9.577153 28 C 12.943328 11.708960 9.526850 8.844473 9.742459 29 C 11.995803 10.921826 8.632454 7.946458 8.731196 30 C 10.655626 9.555216 7.294136 6.573402 7.395520 31 C 14.311425 13.111645 10.895945 10.235600 11.096361 32 H 1.081376 3.130855 4.454890 5.213945 4.709906 33 H 3.148458 1.080180 2.849100 3.355510 4.041591 34 H 4.211826 3.475543 3.751395 2.774979 2.171067 35 H 5.412132 6.287216 6.088279 5.451520 3.892552 36 H 5.901490 5.251597 2.937993 2.194457 2.701861 37 H 9.568907 7.827042 6.418354 5.677297 6.928103 38 H 11.354254 9.739058 8.018498 7.318778 8.494120 39 H 13.520876 12.021291 10.106380 9.431298 10.506493 40 H 12.399159 11.477411 9.107409 8.448944 9.108435 41 H 9.966128 9.031726 6.688591 5.970644 6.659731 42 H 3.761018 3.344332 1.088320 2.183965 2.840718 43 H 4.132256 2.786350 1.092791 2.156676 3.467265 16 17 18 19 20 16 C 0.000000 17 C 1.388287 0.000000 18 C 2.435088 1.396352 0.000000 19 C 2.782970 2.381180 1.379763 0.000000 20 C 2.396335 2.732633 2.385972 1.369047 0.000000 21 C 3.617826 4.776295 5.094962 4.358447 3.051790 22 C 4.639094 5.856274 6.295578 5.644103 4.385246 23 C 6.642663 7.909244 8.526643 8.006488 6.782424 24 C 6.752361 7.920489 8.319152 7.635119 6.439035 25 C 8.074292 9.172354 9.462594 8.708974 7.568969 26 C 9.200991 10.342628 10.725692 10.031952 8.877512 27 C 10.441019 11.532174 11.832457 11.088999 9.977050 28 C 10.691014 11.686533 11.824522 10.989971 9.951067 29 C 9.743532 10.669498 10.695582 9.799935 8.806682 30 C 8.406224 9.377032 9.464285 8.594282 7.546458 31 C 12.054950 13.011651 13.093843 12.234652 11.238267 32 H 4.638360 4.684080 4.856548 4.888549 4.798839 33 H 4.056548 5.136002 6.054695 6.013188 5.108837 34 H 1.083191 2.136423 3.404047 3.864932 3.393556 35 H 3.403127 2.143322 1.089060 2.175985 3.390758 36 H 3.991432 4.933277 4.949463 3.988150 2.740043 37 H 7.513095 8.792380 9.486923 9.028852 7.814312 38 H 9.227159 10.431404 10.945827 10.340099 9.151517 39 H 11.323061 12.441769 12.801740 12.095806 10.970515 40 H 10.162922 10.994524 10.886854 9.930665 9.023360 41 H 7.731675 8.627673 8.603804 7.672059 6.669028 42 H 4.038940 4.979048 5.063297 4.154824 2.933603 43 H 4.374675 5.592664 6.075406 5.438851 4.164524 21 22 23 24 25 21 C 0.000000 22 C 1.380200 0.000000 23 C 3.795420 2.432019 0.000000 24 C 3.530806 2.226271 1.402703 0.000000 25 C 4.806902 3.603227 2.543968 1.465340 0.000000 26 C 6.022031 4.726424 3.002966 2.502180 1.402798 27 C 7.223392 5.985005 4.386971 3.771059 2.422858 28 C 7.427013 6.336380 5.207222 4.263706 2.798509 29 C 6.485152 5.554102 4.962992 3.754695 2.422873 30 C 5.119020 4.171221 3.792290 2.478366 1.403406 31 C 8.803407 7.745864 6.605884 5.688330 4.223146 32 H 6.532667 7.740108 9.780460 9.932292 11.266825 33 H 4.653159 5.264216 6.575387 7.192820 8.632130 34 H 3.915538 4.709548 6.421744 6.752579 8.134198 35 H 6.147088 7.325371 9.531229 9.296080 10.395464 36 H 1.084974 2.084986 4.462772 3.871058 4.928801 37 H 4.842620 3.495770 1.081577 2.236393 2.927980 38 H 6.195546 4.834187 2.689112 2.737040 2.165996 39 H 8.156360 6.872631 5.039232 4.647411 3.406801 40 H 6.972221 6.199729 5.911449 4.624732 3.407479 41 H 4.493856 3.785506 4.071445 2.670071 2.149182 42 H 2.684365 3.810195 5.955379 5.782216 6.970129 43 H 2.784950 3.414932 5.050857 5.268467 6.582162 26 27 28 29 30 26 C 0.000000 27 C 1.384632 0.000000 28 C 2.411831 1.403421 0.000000 29 C 2.791907 2.430647 1.404079 0.000000 30 C 2.418314 2.791710 2.411647 1.383853 0.000000 31 C 3.713438 2.448899 1.424638 2.450780 3.714006 32 H 12.395782 13.644450 13.874399 12.880806 11.555074 33 H 9.466741 10.819276 11.397380 10.721159 9.355802 34 H 9.147568 10.439625 10.826647 9.991308 8.635908 35 H 11.663607 12.736755 12.680277 11.527808 10.337728 36 H 6.255379 7.331377 7.328672 6.237499 4.936595 37 H 2.860927 4.191435 5.247408 5.290961 4.308467 38 H 1.085042 2.130546 3.388797 3.876874 3.408277 39 H 2.147353 1.084332 2.158789 3.412300 3.876022 40 H 3.876472 3.412116 2.159089 1.084588 2.147432 41 H 3.397064 3.876021 3.398700 2.145962 1.084394 42 H 8.148236 9.301900 9.441178 8.449185 7.165494 43 H 7.556833 8.814526 9.211309 8.435501 7.114163 31 32 33 34 35 31 C 0.000000 32 H 15.228158 0.000000 33 H 12.810582 4.164011 0.000000 34 H 12.215947 4.933687 3.589271 0.000000 35 H 13.916418 5.386461 6.997512 4.274333 0.000000 36 H 8.643404 6.716450 5.449339 4.528140 5.948485 37 H 6.572622 10.622442 7.179099 7.186673 10.483591 38 H 4.577386 12.386153 9.176730 9.048510 11.908492 39 H 2.671167 14.523685 11.525908 11.254494 13.711919 40 H 2.673236 13.232001 11.363617 10.509606 11.664408 41 H 4.593722 10.817361 8.944280 8.074620 9.455707 42 H 10.761096 4.605236 3.834868 4.499529 6.087894 43 H 10.583126 5.162694 2.768541 4.406022 7.145374 36 37 38 39 40 36 H 0.000000 37 H 5.541472 0.000000 38 H 6.602135 2.178796 0.000000 39 H 8.331092 4.630870 2.454590 0.000000 40 H 6.566989 6.318642 4.961407 4.306306 0.000000 41 H 4.131039 4.798509 4.301253 4.960348 2.480169 42 H 2.719350 6.915969 8.297680 10.220306 8.812703 43 H 3.393846 5.859095 7.484800 9.617449 8.996602 41 42 43 41 H 0.000000 42 H 6.459940 0.000000 43 H 6.641525 1.781800 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3450084 0.0570247 0.0542958 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 2809.4608938937 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 : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ 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-127091.chk" B after Tr= -0.002503 0.001279 -0.000581 Rot= 1.000000 -0.000020 0.000006 0.000094 Ang= -0.01 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37023507. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 1112. Iteration 1 A*A^-1 deviation from orthogonality is 2.16D-15 for 2410 2274. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 1112. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 3250 1124. Error on total polarization charges = 0.00950 SCF Done: E(RM06L) = -1754.61657221 A.U. after 10 cycles NFock= 10 Conv=0.14D-08 -V/T= 2.0065 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000001912 0.000011795 -0.000027467 2 9 -0.000009072 -0.000004116 -0.000012117 3 9 -0.000025628 -0.000018005 -0.000024487 4 8 0.000048398 0.000050231 -0.000008212 5 1 -0.000041411 -0.000006544 0.000019713 6 7 -0.000008713 0.000000814 -0.000007107 7 7 -0.000013002 0.000002720 0.000011723 8 7 0.000020635 0.000009133 -0.000025084 9 7 -0.000000525 0.000002674 0.000013761 10 7 -0.000013186 -0.000003824 -0.000020468 11 6 0.000010169 -0.000026905 0.000029437 12 6 0.000006526 0.000016093 0.000006618 13 6 -0.000017531 0.000010086 -0.000005701 14 6 -0.000024716 -0.000091496 0.000044527 15 6 -0.000005791 0.000078599 -0.000046441 16 6 -0.000008427 -0.000017123 -0.000002265 17 6 0.000022900 0.000028755 0.000030209 18 6 0.000003035 -0.000027079 0.000003173 19 6 -0.000023834 -0.000005514 -0.000039836 20 6 0.000054765 -0.000018350 0.000076708 21 6 0.000024738 -0.000005028 -0.000019179 22 6 -0.000001166 -0.000015262 0.000003657 23 6 -0.000005891 0.000005635 0.000003992 24 6 -0.000000145 0.000007655 -0.000001920 25 6 -0.000002300 0.000005454 -0.000008082 26 6 -0.000002563 0.000025383 0.000011996 27 6 -0.000002702 0.000017697 -0.000027662 28 6 -0.000011469 0.000002103 -0.000018734 29 6 0.000000066 -0.000026010 0.000005208 30 6 -0.000004019 -0.000014072 0.000001669 31 6 0.000018657 0.000016499 0.000038468 32 1 0.000005083 0.000001801 -0.000010174 33 1 -0.000002222 -0.000021559 0.000001691 34 1 0.000001726 -0.000009418 -0.000008636 35 1 0.000003687 0.000013989 -0.000010708 36 1 -0.000001168 0.000013040 0.000002928 37 1 -0.000002222 -0.000009762 0.000010831 38 1 0.000002305 -0.000018776 -0.000006190 39 1 -0.000004972 -0.000008043 0.000014439 40 1 -0.000005088 0.000017935 0.000002956 41 1 0.000001119 0.000010193 -0.000010266 42 1 0.000001328 0.000017805 0.000003992 43 1 0.000014539 -0.000019202 0.000003040 ------------------------------------------------------------------- Cartesian Forces: Max 0.000091496 RMS 0.000021450 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000045675 RMS 0.000010221 Search for a local minimum. Step number 12 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 DE= -1.07D-07 DEPred=-1.23D-07 R= 8.66D-01 Trust test= 8.66D-01 RLast= 5.63D-03 DXMaxT set to 3.73D-01 ITU= 0 0 0 1 1 1 0 1 0 -1 1 0 Eigenvalues --- 0.00170 0.00576 0.00977 0.01110 0.01184 Eigenvalues --- 0.01357 0.01526 0.01575 0.01680 0.01775 Eigenvalues --- 0.01801 0.01826 0.02001 0.02034 0.02049 Eigenvalues --- 0.02077 0.02121 0.02127 0.02132 0.02170 Eigenvalues --- 0.02172 0.02182 0.02200 0.02207 0.02212 Eigenvalues --- 0.02233 0.02276 0.02281 0.02311 0.02362 Eigenvalues --- 0.02384 0.02446 0.02478 0.02483 0.03620 Eigenvalues --- 0.05011 0.05203 0.05507 0.07091 0.07179 Eigenvalues --- 0.08285 0.08540 0.09301 0.12594 0.13875 Eigenvalues --- 0.15802 0.15925 0.15996 0.15999 0.16002 Eigenvalues --- 0.16003 0.16004 0.16009 0.16106 0.16176 Eigenvalues --- 0.16407 0.17418 0.20843 0.22048 0.22638 Eigenvalues --- 0.22965 0.23292 0.23474 0.23660 0.23889 Eigenvalues --- 0.23960 0.23962 0.24749 0.24928 0.24970 Eigenvalues --- 0.25008 0.25100 0.25376 0.25760 0.26102 Eigenvalues --- 0.26521 0.27627 0.29877 0.32845 0.34173 Eigenvalues --- 0.34317 0.34747 0.34867 0.34978 0.35059 Eigenvalues --- 0.35141 0.35191 0.35348 0.35440 0.35602 Eigenvalues --- 0.35715 0.36131 0.36803 0.37498 0.38486 Eigenvalues --- 0.40478 0.41424 0.41658 0.42145 0.42290 Eigenvalues --- 0.43441 0.44168 0.44960 0.45177 0.45793 Eigenvalues --- 0.45901 0.46574 0.46726 0.46843 0.48564 Eigenvalues --- 0.48900 0.50002 0.50945 0.51399 0.52100 Eigenvalues --- 0.53226 0.53793 0.54798 0.55907 0.56269 Eigenvalues --- 0.59031 0.66256 1.22629 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 12 11 10 9 8 7 6 5 4 RFO step: Lambda=-1.44318372D-07. DIIS inversion failure, remove point 9. RFO-DIIS uses 8 points instead of 9 DidBck=F Rises=F RFO-DIIS coefs: 1.14644 0.12843 -0.21309 -0.06734 0.00401 RFO-DIIS coefs: 0.00583 -0.00353 -0.00075 0.00000 Iteration 1 RMS(Cart)= 0.00106968 RMS(Int)= 0.00000048 Iteration 2 RMS(Cart)= 0.00000078 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.37651 -0.00001 -0.00002 -0.00001 -0.00004 3.37647 R2 3.19293 0.00001 -0.00007 0.00006 -0.00001 3.19292 R3 2.55204 0.00002 0.00000 0.00001 0.00002 2.55205 R4 2.59459 -0.00004 0.00004 -0.00011 -0.00007 2.59452 R5 1.82732 0.00004 -0.00003 0.00007 0.00004 1.82736 R6 2.67712 -0.00005 0.00004 -0.00007 -0.00003 2.67709 R7 2.57152 -0.00001 0.00001 -0.00001 0.00000 2.57152 R8 2.49889 -0.00001 0.00004 -0.00002 0.00001 2.49890 R9 2.57352 -0.00002 0.00002 -0.00003 -0.00001 2.57351 R10 2.50382 0.00000 0.00000 -0.00000 -0.00000 2.50381 R11 2.55171 0.00000 -0.00003 0.00001 -0.00001 2.55170 R12 2.72687 0.00000 0.00002 -0.00001 0.00001 2.72688 R13 2.53996 0.00000 0.00002 -0.00001 0.00001 2.53997 R14 2.53782 -0.00001 -0.00000 -0.00001 -0.00001 2.53782 R15 2.20881 -0.00002 0.00001 -0.00001 -0.00001 2.20880 R16 2.04350 0.00001 0.00000 0.00002 0.00002 2.04353 R17 2.04124 0.00002 -0.00001 0.00004 0.00003 2.04128 R18 2.93050 0.00001 -0.00000 -0.00002 -0.00002 2.93049 R19 2.05663 0.00002 -0.00002 0.00006 0.00004 2.05667 R20 2.06508 0.00002 -0.00001 0.00004 0.00003 2.06510 R21 2.94908 0.00004 -0.00010 0.00015 0.00005 2.94913 R22 2.79100 -0.00002 0.00000 -0.00004 -0.00004 2.79096 R23 2.63829 0.00002 -0.00001 0.00003 0.00002 2.63831 R24 2.63524 -0.00003 0.00004 -0.00006 -0.00002 2.63521 R25 2.62348 -0.00000 0.00001 -0.00001 -0.00000 2.62348 R26 2.04693 0.00001 0.00000 0.00002 0.00002 2.04696 R27 2.63872 -0.00002 -0.00001 -0.00002 -0.00003 2.63869 R28 2.60737 -0.00001 0.00005 -0.00005 -0.00000 2.60737 R29 2.05802 0.00001 -0.00000 0.00003 0.00003 2.05805 R30 2.58712 0.00003 -0.00000 0.00005 0.00005 2.58717 R31 2.60820 -0.00001 -0.00001 0.00001 -0.00000 2.60820 R32 2.05030 0.00001 -0.00000 0.00003 0.00003 2.05033 R33 2.65072 0.00001 0.00001 -0.00000 0.00001 2.65073 R34 2.04388 0.00001 -0.00001 0.00003 0.00002 2.04391 R35 2.76909 -0.00001 -0.00002 -0.00002 -0.00004 2.76905 R36 2.65090 -0.00000 -0.00000 -0.00001 -0.00001 2.65090 R37 2.65205 -0.00001 -0.00001 -0.00000 -0.00002 2.65204 R38 2.61658 -0.00001 0.00002 -0.00002 -0.00000 2.61658 R39 2.05043 0.00002 -0.00001 0.00005 0.00004 2.05048 R40 2.65208 -0.00000 -0.00000 -0.00000 -0.00001 2.65208 R41 2.04909 0.00002 -0.00002 0.00004 0.00003 2.04912 R42 2.65332 -0.00001 0.00001 -0.00002 -0.00001 2.65331 R43 2.69218 0.00002 -0.00000 0.00004 0.00003 2.69221 R44 2.61510 0.00001 0.00001 0.00000 0.00001 2.61512 R45 2.04958 0.00002 -0.00001 0.00004 0.00003 2.04960 R46 2.04921 0.00001 -0.00000 0.00003 0.00003 2.04923 A1 1.54882 -0.00001 0.00001 -0.00002 -0.00001 1.54881 A2 1.89561 -0.00001 -0.00000 -0.00003 -0.00003 1.89558 A3 1.78268 -0.00001 0.00003 -0.00004 -0.00001 1.78267 A4 1.77502 -0.00001 0.00006 -0.00009 -0.00003 1.77499 A5 1.91574 0.00001 -0.00004 0.00007 0.00003 1.91577 A6 2.10551 -0.00000 0.00005 -0.00003 0.00001 2.10552 A7 2.25414 -0.00001 -0.00001 -0.00004 -0.00005 2.25409 A8 1.95291 -0.00001 -0.00002 -0.00002 -0.00004 1.95288 A9 2.02164 0.00001 -0.00006 0.00008 0.00002 2.02166 A10 2.14700 -0.00001 0.00002 -0.00004 -0.00002 2.14698 A11 2.11450 -0.00000 0.00004 -0.00004 0.00000 2.11450 A12 1.92956 -0.00000 0.00001 -0.00002 -0.00001 1.92955 A13 2.21871 -0.00001 0.00005 -0.00005 -0.00000 2.21871 A14 2.13490 0.00001 -0.00006 0.00007 0.00002 2.13492 A15 1.94391 0.00001 0.00001 0.00001 0.00002 1.94393 A16 1.88161 0.00000 -0.00002 0.00004 0.00002 1.88164 A17 1.91168 -0.00001 0.00003 -0.00011 -0.00008 1.91160 A18 1.92806 -0.00001 0.00003 -0.00003 -0.00000 1.92805 A19 1.88646 0.00000 -0.00001 0.00004 0.00004 1.88650 A20 1.91211 0.00000 -0.00004 0.00005 0.00001 1.91212 A21 1.81915 0.00001 -0.00001 0.00006 0.00005 1.81920 A22 1.94271 0.00001 -0.00003 0.00008 0.00005 1.94276 A23 1.95864 -0.00001 -0.00009 0.00012 0.00003 1.95867 A24 1.89922 -0.00001 0.00011 -0.00019 -0.00008 1.89914 A25 1.93202 -0.00001 0.00002 -0.00010 -0.00009 1.93193 A26 1.90995 0.00001 0.00001 0.00002 0.00003 1.90998 A27 2.09012 -0.00001 0.00004 -0.00003 0.00000 2.09012 A28 2.12124 -0.00001 0.00003 -0.00006 -0.00002 2.12122 A29 2.06548 0.00001 -0.00007 0.00008 0.00001 2.06550 A30 2.07800 -0.00001 0.00003 -0.00004 -0.00001 2.07799 A31 2.12475 0.00001 0.00001 0.00005 0.00005 2.12480 A32 2.07906 -0.00000 -0.00003 -0.00001 -0.00004 2.07901 A33 2.06680 0.00000 -0.00001 0.00001 -0.00000 2.06679 A34 2.08705 -0.00001 0.00002 -0.00003 -0.00001 2.08704 A35 2.12869 0.00001 -0.00001 0.00003 0.00002 2.12870 A36 2.06169 -0.00001 0.00005 -0.00005 -0.00000 2.06168 A37 2.07074 0.00001 -0.00006 0.00009 0.00003 2.07077 A38 2.15006 -0.00001 0.00001 -0.00004 -0.00002 2.15003 A39 2.10232 0.00001 -0.00010 0.00011 0.00001 2.10233 A40 2.05537 0.00001 -0.00005 0.00006 0.00001 2.05538 A41 2.09791 0.00001 -0.00004 0.00005 0.00001 2.09792 A42 2.12822 -0.00002 0.00010 -0.00012 -0.00002 2.12820 A43 2.23327 -0.00003 -0.00001 -0.00002 -0.00003 2.23325 A44 2.04279 0.00002 -0.00000 0.00004 0.00003 2.04282 A45 2.00688 0.00001 0.00001 -0.00002 -0.00001 2.00687 A46 1.96729 0.00001 0.00000 0.00003 0.00004 1.96733 A47 2.18600 -0.00002 -0.00001 -0.00002 -0.00004 2.18596 A48 2.12844 0.00001 0.00001 -0.00001 0.00000 2.12844 A49 1.95250 -0.00000 0.00002 -0.00001 0.00000 1.95250 A50 2.09829 0.00000 0.00002 0.00001 0.00003 2.09833 A51 2.23234 -0.00000 -0.00004 0.00000 -0.00004 2.23231 A52 2.00306 0.00000 -0.00001 0.00002 0.00001 2.00307 A53 2.09872 -0.00001 0.00005 -0.00004 0.00001 2.09873 A54 2.18139 0.00000 -0.00004 0.00001 -0.00002 2.18137 A55 2.11994 -0.00000 -0.00003 -0.00001 -0.00004 2.11990 A56 2.08573 0.00000 0.00001 0.00002 0.00003 2.08576 A57 2.07751 -0.00000 0.00002 -0.00001 0.00002 2.07753 A58 2.10717 0.00000 -0.00002 -0.00000 -0.00002 2.10716 A59 2.10363 -0.00000 -0.00000 -0.00002 -0.00002 2.10361 A60 2.07237 0.00000 0.00002 0.00002 0.00004 2.07240 A61 2.09051 0.00000 -0.00001 0.00002 0.00001 2.09052 A62 2.10084 -0.00000 -0.00000 -0.00000 -0.00001 2.10084 A63 2.09183 -0.00000 0.00001 -0.00001 -0.00000 2.09182 A64 2.09337 -0.00001 0.00002 -0.00002 -0.00000 2.09337 A65 2.09398 0.00000 -0.00002 0.00001 -0.00000 2.09397 A66 2.09584 0.00000 -0.00000 0.00001 0.00000 2.09584 A67 2.09039 0.00000 -0.00001 0.00001 -0.00000 2.09039 A68 2.09100 -0.00000 0.00001 -0.00001 -0.00000 2.09100 A69 2.10179 -0.00000 0.00000 0.00000 0.00001 2.10179 A70 2.10741 -0.00000 -0.00000 -0.00000 -0.00001 2.10740 A71 2.07616 0.00000 0.00001 0.00001 0.00002 2.07618 A72 2.09962 0.00000 -0.00001 -0.00000 -0.00002 2.09960 A73 3.14149 0.00000 0.00004 -0.00002 0.00001 3.14150 A74 3.14215 -0.00003 0.00001 -0.00074 -0.00073 3.14142 D1 -0.01455 -0.00000 -0.00004 0.00005 0.00002 -0.01453 D2 3.06981 -0.00000 0.00001 -0.00001 0.00000 3.06981 D3 0.00530 0.00000 0.00003 -0.00005 -0.00003 0.00527 D4 3.13751 0.00000 -0.00019 0.00003 -0.00017 3.13735 D5 -2.98057 -0.00001 0.00045 -0.00065 -0.00020 -2.98077 D6 -0.93616 -0.00002 0.00056 -0.00080 -0.00024 -0.93640 D7 1.21115 -0.00001 0.00048 -0.00063 -0.00014 1.21101 D8 0.00338 -0.00001 -0.00002 -0.00004 -0.00007 0.00331 D9 3.13454 -0.00000 0.00000 -0.00003 -0.00003 3.13451 D10 -0.01187 0.00000 0.00001 0.00004 0.00005 -0.01182 D11 3.13368 0.00000 0.00003 -0.00005 -0.00002 3.13366 D12 -0.01326 -0.00000 -0.00002 0.00001 -0.00002 -0.01328 D13 -3.03281 -0.00000 -0.00003 0.00008 0.00005 -3.03276 D14 0.00613 0.00001 0.00003 0.00002 0.00005 0.00618 D15 -3.12524 0.00000 0.00000 0.00001 0.00002 -3.12522 D16 0.01672 -0.00000 0.00001 -0.00003 -0.00002 0.01670 D17 -3.12860 0.00000 -0.00001 0.00006 0.00004 -3.12856 D18 3.02281 -0.00000 0.00002 -0.00011 -0.00009 3.02272 D19 -0.12251 0.00000 0.00000 -0.00002 -0.00002 -0.12253 D20 1.72589 -0.00000 -0.00001 -0.00008 -0.00009 1.72580 D21 -0.39199 -0.00000 -0.00004 -0.00007 -0.00011 -0.39210 D22 -2.47142 0.00000 0.00000 -0.00009 -0.00009 -2.47150 D23 -1.26741 -0.00000 -0.00002 0.00000 -0.00002 -1.26743 D24 2.89790 0.00000 -0.00005 0.00001 -0.00004 2.89786 D25 0.81847 0.00000 -0.00001 -0.00001 -0.00002 0.81845 D26 0.01995 0.00000 0.00004 -0.00004 0.00000 0.01996 D27 -3.06655 0.00000 -0.00001 0.00002 0.00002 -3.06654 D28 -0.01621 0.00000 -0.00002 -0.00000 -0.00002 -0.01623 D29 3.13130 0.00000 0.00005 0.00007 0.00012 3.13141 D30 1.18786 0.00000 -0.00001 -0.00008 -0.00009 1.18777 D31 -0.88643 -0.00000 -0.00003 -0.00012 -0.00014 -0.88657 D32 -2.98598 -0.00000 -0.00011 0.00004 -0.00008 -2.98606 D33 -3.00474 0.00000 -0.00001 -0.00005 -0.00006 -3.00480 D34 1.20415 -0.00000 -0.00003 -0.00008 -0.00011 1.20405 D35 -0.89540 -0.00000 -0.00011 0.00007 -0.00004 -0.89544 D36 -0.91293 0.00001 -0.00005 0.00002 -0.00003 -0.91295 D37 -2.98722 0.00000 -0.00006 -0.00001 -0.00007 -2.98729 D38 1.19641 0.00000 -0.00015 0.00014 -0.00001 1.19640 D39 -0.08448 -0.00000 0.00005 -0.00013 -0.00008 -0.08456 D40 -3.10330 -0.00001 -0.00001 -0.00002 -0.00004 -3.10334 D41 1.91060 0.00000 0.00008 -0.00013 -0.00005 1.91056 D42 -1.10822 0.00000 0.00002 -0.00002 0.00000 -1.10822 D43 -2.25944 -0.00001 0.00017 -0.00035 -0.00018 -2.25962 D44 1.00492 -0.00001 0.00011 -0.00025 -0.00013 1.00479 D45 0.20864 -0.00001 -0.00009 -0.00012 -0.00022 0.20843 D46 -2.95818 -0.00000 -0.00017 -0.00000 -0.00017 -2.95835 D47 -1.81574 -0.00001 -0.00003 -0.00020 -0.00024 -1.81598 D48 1.30062 -0.00001 -0.00011 -0.00008 -0.00019 1.30043 D49 2.37430 0.00000 -0.00018 0.00008 -0.00010 2.37420 D50 -0.79252 0.00001 -0.00026 0.00020 -0.00006 -0.79258 D51 -3.04045 0.00000 -0.00009 0.00012 0.00003 -3.04042 D52 0.04419 -0.00000 0.00002 -0.00002 0.00000 0.04419 D53 -0.01772 0.00000 -0.00003 0.00001 -0.00002 -0.01774 D54 3.06691 -0.00000 0.00008 -0.00013 -0.00005 3.06687 D55 -0.01014 -0.00000 0.00009 -0.00010 -0.00001 -0.01015 D56 3.06925 -0.00000 0.00015 -0.00021 -0.00006 3.06919 D57 -3.03064 -0.00000 0.00002 0.00002 0.00004 -3.03060 D58 0.04875 -0.00000 0.00009 -0.00010 -0.00001 0.04874 D59 -3.13948 -0.00000 -0.00003 -0.00003 -0.00006 -3.13954 D60 -0.03686 0.00000 -0.00004 0.00008 0.00004 -0.03683 D61 0.05756 0.00000 -0.00014 0.00010 -0.00003 0.05753 D62 -3.12301 0.00000 -0.00015 0.00021 0.00006 -3.12295 D63 -3.12020 -0.00000 0.00005 0.00002 0.00007 -3.12013 D64 0.06032 -0.00000 0.00011 -0.00009 0.00002 0.06034 D65 0.06081 -0.00000 0.00006 -0.00009 -0.00003 0.06078 D66 -3.04185 -0.00000 0.00013 -0.00021 -0.00008 -3.04193 D67 -0.02965 0.00000 -0.00001 0.00001 0.00000 -0.02965 D68 3.07111 0.00000 -0.00007 0.00013 0.00006 3.07117 D69 3.05317 0.00000 -0.00000 -0.00003 -0.00003 3.05314 D70 -0.02474 0.00000 -0.00007 0.00009 0.00002 -0.02472 D71 0.03417 -0.00000 -0.00017 0.00017 -0.00001 0.03417 D72 3.11354 0.00000 -0.00012 0.00010 -0.00002 3.11352 D73 -3.08263 -0.00000 -0.00010 0.00004 -0.00005 -3.08268 D74 -0.00326 -0.00000 -0.00004 -0.00002 -0.00007 -0.00333 D75 0.00489 -0.00000 -0.00001 0.00005 0.00004 0.00493 D76 3.14025 -0.00000 -0.00008 -0.00003 -0.00011 3.14014 D77 -3.12643 -0.00000 0.00023 -0.00004 0.00019 -3.12624 D78 0.00893 -0.00000 0.00016 -0.00012 0.00004 0.00897 D79 -3.08854 0.00001 0.00179 0.00008 0.00187 -3.08668 D80 0.05016 0.00001 0.00174 0.00011 0.00186 0.05202 D81 0.05960 0.00001 0.00187 0.00016 0.00202 0.06163 D82 -3.08488 0.00001 0.00182 0.00019 0.00201 -3.08286 D83 3.14036 0.00000 -0.00002 0.00002 0.00000 3.14036 D84 0.00422 0.00000 0.00012 0.00002 0.00014 0.00436 D85 0.00164 0.00000 0.00003 -0.00002 0.00001 0.00165 D86 -3.13450 0.00000 0.00017 -0.00002 0.00015 -3.13435 D87 -3.14049 -0.00000 0.00001 -0.00001 -0.00001 -3.14049 D88 0.00145 -0.00000 0.00003 -0.00003 -0.00000 0.00145 D89 -0.00171 0.00000 -0.00004 0.00002 -0.00002 -0.00173 D90 3.14023 -0.00000 -0.00002 0.00000 -0.00001 3.14021 D91 -0.00063 -0.00000 -0.00001 -0.00001 -0.00002 -0.00065 D92 -3.14025 0.00000 0.00003 0.00002 0.00005 -3.14020 D93 3.13561 -0.00000 -0.00015 -0.00001 -0.00016 3.13545 D94 -0.00402 0.00000 -0.00011 0.00002 -0.00008 -0.00410 D95 -0.00033 0.00000 -0.00000 0.00003 0.00003 -0.00030 D96 -3.14058 0.00000 0.00002 0.00005 0.00008 -3.14050 D97 3.13930 0.00000 -0.00004 0.00001 -0.00004 3.13926 D98 -0.00094 0.00000 -0.00002 0.00002 0.00000 -0.00094 D99 0.00026 -0.00000 -0.00001 -0.00003 -0.00003 0.00022 D100 -3.14130 -0.00000 -0.00003 -0.00002 -0.00004 -3.14134 D101 3.14050 -0.00000 -0.00003 -0.00005 -0.00008 3.14043 D102 -0.00105 -0.00000 -0.00005 -0.00004 -0.00008 -0.00114 D103 0.00078 0.00000 0.00002 0.00000 0.00002 0.00080 D104 -3.14117 0.00000 0.00000 0.00002 0.00002 -3.14115 D105 -3.14085 -0.00000 0.00004 -0.00001 0.00003 -3.14082 D106 0.00039 0.00000 0.00002 0.00001 0.00003 0.00042 Item Value Threshold Converged? Maximum Force 0.000046 0.000002 NO RMS Force 0.000010 0.000001 NO Maximum Displacement 0.006506 0.000006 NO RMS Displacement 0.001070 0.000004 NO Predicted change in Energy=-6.850134D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.177071 5.356993 7.775418 2 9 0 0.039023 7.367150 1.071937 3 9 0 2.830393 10.167690 4.824903 4 8 0 2.570472 5.935458 5.052745 5 1 0 1.620821 5.753189 5.047841 6 7 0 4.944945 6.169193 1.650316 7 7 0 4.797970 8.215407 2.635186 8 7 0 4.641819 7.222527 3.554109 9 7 0 1.773963 7.737840 8.786954 10 7 0 0.080576 9.098163 16.079000 11 6 0 4.979705 7.523290 1.520077 12 6 0 4.720622 6.020019 2.944947 13 6 0 4.280876 7.531683 4.916606 14 6 0 2.761584 7.335256 5.157403 15 6 0 1.973302 8.099820 4.048545 16 6 0 1.291562 7.382719 3.063564 17 6 0 0.697190 8.073495 2.016241 18 6 0 0.723523 9.467544 1.940862 19 6 0 1.426310 10.157999 2.906834 20 6 0 2.046920 9.486978 3.926117 21 6 0 2.372042 7.854578 6.483991 22 6 0 2.087827 7.135347 7.627178 23 6 0 1.806796 5.512543 9.416613 24 6 0 1.626840 6.853486 9.786853 25 6 0 1.295678 7.314904 11.137627 26 6 0 1.200133 6.420400 12.213993 27 6 0 0.887627 6.873146 13.484649 28 6 0 0.664172 8.241566 13.701624 29 6 0 0.758473 9.145390 12.631284 30 6 0 1.071546 8.681389 11.365678 31 6 0 0.343678 8.712177 15.007552 32 1 0 5.153447 8.020049 0.575384 33 1 0 4.612222 5.090805 3.484983 34 1 0 1.258526 6.300026 3.066921 35 1 0 0.160822 9.958259 1.147988 36 1 0 2.318900 8.932497 6.595652 37 1 0 1.725794 4.633922 10.042154 38 1 0 1.375234 5.359772 12.066432 39 1 0 0.816556 6.176681 14.312715 40 1 0 0.585578 10.202507 12.801504 41 1 0 1.147001 9.371927 10.532971 42 1 0 4.566682 8.563738 5.110689 43 1 0 4.820779 6.868474 5.596962 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.317693 0.000000 3 F 5.681124 5.451563 0.000000 4 O 2.811109 4.929991 4.246324 0.000000 5 H 2.811772 4.573266 4.582640 0.966997 0.000000 6 N 6.770352 5.083079 5.526058 4.155632 4.771377 7 N 6.439071 5.080440 3.532369 4.000564 4.688038 8 N 5.232079 5.231427 3.683770 2.862331 3.676495 9 N 2.618040 7.916370 4.766347 4.222242 4.235949 10 N 9.345647 15.106624 11.634435 11.737998 11.629604 11 C 7.188664 4.963421 4.747027 4.561289 5.182709 12 C 5.499336 5.219224 4.930555 3.012160 3.755280 13 C 4.162700 5.727292 3.010123 2.343492 3.202524 14 C 3.333043 4.909623 2.852714 1.416655 1.953530 15 C 4.631868 3.624699 2.369267 2.459571 2.574784 16 C 5.204734 2.352802 3.636809 2.772547 2.588655 17 C 6.537397 1.350488 4.101804 4.159417 3.927787 18 C 7.283644 2.373864 3.639616 5.056745 4.924926 19 C 6.878692 3.616663 2.377085 4.872771 4.901438 20 C 5.647197 4.083095 1.372959 3.762539 3.921863 21 C 2.818462 5.913620 2.883253 2.402262 2.653809 22 C 1.786752 6.871864 4.195146 2.881039 2.963349 23 C 1.689622 8.729158 6.618303 4.450326 4.379346 24 C 2.566733 8.873262 6.087154 4.913756 4.865073 25 C 3.989326 10.143965 7.095366 6.368184 6.295250 26 C 4.667568 11.242327 8.443848 7.307289 7.209430 27 C 6.046214 12.451489 9.466760 8.649175 8.542342 28 C 6.762362 12.675346 9.338021 9.151788 9.055118 29 C 6.320111 11.717434 8.141101 8.427411 8.352202 30 C 5.016350 10.428540 6.934290 7.045569 6.985065 31 C 8.180609 14.003688 10.582467 10.571990 10.468169 32 H 8.233539 5.179786 5.297863 5.573512 6.133594 33 H 4.940511 5.649663 5.544823 2.709255 3.439442 34 H 4.889067 2.570195 4.529911 2.407822 2.086703 35 H 8.316233 2.595085 4.548646 6.102169 5.918028 36 H 3.767784 6.177345 2.218756 3.380251 3.604308 37 H 2.421688 9.527881 7.685208 5.225101 5.119272 38 H 4.365289 11.255841 8.813246 7.138054 7.033898 39 H 6.727492 13.316906 10.488196 9.427696 9.309355 40 H 7.160545 12.079765 8.286530 9.065913 8.999303 41 H 4.978438 9.734368 6.004089 6.623328 6.588356 42 H 4.805646 6.184096 2.380973 3.300920 4.072006 43 H 3.744254 6.602251 3.929699 2.496112 3.432948 6 7 8 9 10 6 N 0.000000 7 N 2.275645 0.000000 8 N 2.196776 1.361842 0.000000 9 N 7.965387 6.871459 5.989392 0.000000 10 N 15.505737 14.274775 13.460901 7.608677 0.000000 11 C 1.360789 1.324961 2.083725 7.945459 15.441630 12 C 1.322363 2.218483 1.350301 6.764817 14.265635 13 C 3.600836 2.437159 1.443002 4.615919 12.028941 14 C 4.292602 3.359035 2.473569 3.783002 11.383186 15 C 4.278958 3.160648 2.852208 4.756394 12.219286 16 C 4.100869 3.629295 3.389767 5.754651 13.183732 17 C 4.669442 4.149655 4.318482 6.864012 14.113517 18 C 5.365066 4.318686 4.795384 7.138927 14.157570 19 C 5.465363 3.900711 4.401755 6.368190 13.283080 20 C 4.958378 3.294188 3.464048 5.173174 12.317072 21 C 5.729290 4.563839 3.759732 2.382218 9.942913 22 C 6.694733 5.781989 4.808364 1.344094 8.905897 23 C 8.402056 7.889256 6.732782 2.312897 7.760406 24 C 8.813701 7.940860 6.933498 1.342954 6.857158 25 C 10.229315 9.239506 8.289448 2.435836 5.391999 26 C 11.210620 10.388456 9.353192 3.716117 4.833436 27 C 12.530316 11.610482 10.622224 4.858150 3.511793 28 C 12.955839 11.813341 10.946788 5.063532 2.593504 29 C 12.122952 10.821478 10.058473 4.217972 3.514046 30 C 10.756515 9.503940 8.711816 2.834342 4.834369 31 C 14.354588 13.159139 12.323735 6.456848 1.168849 32 H 2.150492 2.099360 3.125797 8.884280 16.348041 33 H 2.153980 3.243424 2.133048 6.570647 13.971543 34 H 3.951401 4.047560 3.540484 5.920453 13.361562 35 H 6.123494 5.172275 5.775203 8.117037 14.955979 36 H 6.244062 4.727081 4.191770 2.554597 9.745329 37 H 9.118275 8.782282 7.569597 3.348455 7.686332 38 H 11.040538 10.431595 9.305916 4.070524 5.634928 39 H 13.318408 12.504909 11.466213 5.821330 3.492347 40 H 12.634109 11.182435 10.528423 4.858339 3.495222 41 H 10.177595 8.777364 8.095566 2.472225 5.654259 42 H 4.225057 2.510567 2.056072 4.690023 11.862319 43 H 4.010040 3.253746 2.081016 4.496102 11.718113 11 12 13 14 15 11 C 0.000000 12 C 2.087391 0.000000 13 C 3.467685 2.523082 0.000000 14 C 4.264453 3.234600 1.550746 0.000000 15 C 3.970390 3.618185 2.530060 1.560613 0.000000 16 C 4.000564 3.691812 3.520221 2.558785 1.396135 17 C 4.346129 4.611645 4.642035 3.830617 2.399879 18 C 4.698113 5.373120 5.025671 4.364228 2.806234 19 C 4.635882 5.289312 4.368668 3.849143 2.416362 20 C 4.271572 4.486779 3.129666 2.580063 1.394495 21 C 5.616947 4.626691 2.490904 1.476914 2.480027 22 C 6.768319 5.486242 3.509094 2.567820 3.708090 23 C 8.744469 7.115502 5.517976 4.730197 5.961365 24 C 8.945945 7.554987 5.587770 4.790778 5.882309 25 C 10.301104 8.973682 6.903586 6.157302 7.164520 26 C 11.395673 9.923172 7.998611 7.284953 8.372143 27 C 12.661705 11.247443 9.239002 8.547998 9.577237 28 C 12.943331 11.708806 9.526857 8.844447 9.742476 29 C 11.996205 10.922073 8.632938 7.946567 8.731118 30 C 10.656020 9.555488 7.294666 6.573506 7.395392 31 C 14.311470 13.111514 10.895976 10.235605 11.096418 32 H 1.081388 3.130861 4.454895 5.213909 4.709833 33 H 3.148473 1.080198 2.849074 3.355504 4.041741 34 H 4.211445 3.475541 3.751388 2.775067 2.171117 35 H 5.411946 6.287334 6.088152 5.451561 3.892572 36 H 5.901458 5.251518 2.937826 2.194473 2.701952 37 H 9.568812 7.826915 6.418466 5.677222 6.927990 38 H 11.353353 9.738020 8.017478 7.318414 8.494236 39 H 13.520235 12.020500 10.105662 9.431074 10.506650 40 H 12.399885 11.477958 9.108246 8.449166 9.108313 41 H 9.966912 9.032395 6.689635 5.970899 6.659490 42 H 3.761066 3.344345 1.088343 2.183971 2.840596 43 H 4.132194 2.786232 1.092806 2.156706 3.467265 16 17 18 19 20 16 C 0.000000 17 C 1.388285 0.000000 18 C 2.435082 1.396334 0.000000 19 C 2.782966 2.381162 1.379761 0.000000 20 C 2.396345 2.732642 2.385999 1.369073 0.000000 21 C 3.617929 4.776385 5.095027 4.358464 3.051747 22 C 4.639160 5.856331 6.295606 5.644083 4.385168 23 C 6.642609 7.909185 8.526568 8.006388 6.782282 24 C 6.752416 7.920549 8.319187 7.635096 6.438943 25 C 8.074349 9.172423 9.462648 8.708973 7.568894 26 C 9.201345 10.343105 10.726111 10.032149 8.877491 27 C 10.441352 11.532627 11.832871 11.089211 9.977054 28 C 10.691096 11.686638 11.824638 10.990043 9.951059 29 C 9.743329 10.669202 10.695332 9.799812 8.806629 30 C 8.405953 9.376655 9.463949 8.594084 7.546350 31 C 12.055073 13.011805 13.094016 12.234781 11.238308 32 H 4.638037 4.683712 4.856335 4.888561 4.798937 33 H 4.056754 5.136256 6.054926 6.013380 5.108984 34 H 1.083202 2.136403 3.404028 3.864936 3.393589 35 H 3.403147 2.143336 1.089074 2.175982 3.390792 36 H 3.991602 4.933441 4.949604 3.988227 2.740044 37 H 7.512999 8.792267 9.486800 9.028726 7.814166 38 H 9.227727 10.432180 10.946492 10.340398 9.151488 39 H 11.323584 12.442485 12.802390 12.096149 10.970565 40 H 10.162534 10.993956 10.886357 9.930424 9.023304 41 H 7.731098 8.626874 8.603070 7.671629 6.668854 42 H 4.038804 4.978847 5.063056 4.154585 2.933391 43 H 4.374692 5.592641 6.075338 5.438766 4.164443 21 22 23 24 25 21 C 0.000000 22 C 1.380198 0.000000 23 C 3.795379 2.431984 0.000000 24 C 3.530781 2.226242 1.402708 0.000000 25 C 4.806884 3.603192 2.543941 1.465321 0.000000 26 C 6.021890 4.726311 3.002928 2.502128 1.402793 27 C 7.223289 5.984914 4.386916 3.771009 2.422843 28 C 7.427031 6.336356 5.207156 4.263675 2.798496 29 C 6.485292 5.554146 4.962929 3.754686 2.422866 30 C 5.119157 4.171266 3.792233 2.478360 1.403397 31 C 8.803455 7.745862 6.605829 5.688315 4.223150 32 H 6.532628 7.740059 9.780337 9.932220 11.266791 33 H 4.653053 5.264076 6.575144 7.192574 8.631862 34 H 3.915727 4.709718 6.421784 6.752738 8.134350 35 H 6.147186 7.325441 9.531200 9.296172 10.395581 36 H 1.084989 2.084992 4.462752 3.871047 4.928806 37 H 4.842601 3.495755 1.081590 2.236388 2.927921 38 H 6.195267 4.833987 2.689075 2.736963 2.165999 39 H 8.156212 6.872523 5.039193 4.647370 3.406801 40 H 6.972460 6.199829 5.911398 4.624747 3.407489 41 H 4.494142 3.785641 4.071416 2.670109 2.149200 42 H 2.684271 3.810215 5.955480 5.782227 6.970153 43 H 2.784876 3.414971 5.050978 5.268460 6.582143 26 27 28 29 30 26 C 0.000000 27 C 1.384632 0.000000 28 C 2.411835 1.403418 0.000000 29 C 2.791911 2.430638 1.404071 0.000000 30 C 2.418314 2.791703 2.411646 1.383860 0.000000 31 C 3.713453 2.448908 1.424654 2.450791 3.714025 32 H 12.395353 13.644109 13.874466 12.881262 11.555506 33 H 9.466033 10.818626 11.397111 10.721281 9.355963 34 H 9.148050 10.440071 10.826806 9.991156 8.635695 35 H 11.664179 12.737321 12.680464 11.527533 10.337360 36 H 6.255240 7.331285 7.328734 6.237717 4.936810 37 H 2.860892 4.191350 5.247271 5.290807 4.308334 38 H 1.085065 2.130587 3.388835 3.876900 3.408287 39 H 2.147362 1.084347 2.158797 3.412304 3.876030 40 H 3.876491 3.412120 2.159092 1.084603 2.147455 41 H 3.397083 3.876027 3.398706 2.145971 1.084407 42 H 8.147667 9.301438 9.441268 8.449859 7.166220 43 H 7.556120 8.813927 9.211314 8.436135 7.114879 31 32 33 34 35 31 C 0.000000 32 H 15.228276 0.000000 33 H 12.810324 4.164032 0.000000 34 H 12.216141 4.933218 3.589466 0.000000 35 H 13.916669 5.386171 6.997758 4.274333 0.000000 36 H 8.643501 6.716460 5.449237 4.528382 5.948658 37 H 6.572487 10.622353 7.178907 7.186662 10.483505 38 H 4.577436 12.385320 9.175604 9.049248 11.909378 39 H 2.671171 14.523115 11.525016 11.255152 13.712781 40 H 2.673246 13.232784 11.364019 10.509250 11.663812 41 H 4.593743 10.818166 8.944825 8.074089 9.454853 42 H 10.761213 4.605310 3.834874 4.499474 6.087634 43 H 10.583142 5.162658 2.768403 4.406119 7.145302 36 37 38 39 40 36 H 0.000000 37 H 5.541470 0.000000 38 H 6.601841 2.178865 0.000000 39 H 8.330944 4.630822 2.454638 0.000000 40 H 6.567338 6.318484 4.961449 4.306319 0.000000 41 H 4.131456 4.798395 4.301277 4.960369 2.480182 42 H 2.719121 6.916172 8.296571 10.219529 8.813818 43 H 3.393666 5.859342 7.483449 9.616482 8.997674 41 42 43 41 H 0.000000 42 H 6.461310 0.000000 43 H 6.642899 1.781838 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): 0.3450295 0.0570256 0.0542949 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2809.4750127424 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 : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ 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-127091.chk" B after Tr= -0.001703 0.000919 -0.000492 Rot= 1.000000 -0.000015 0.000006 0.000063 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 1442. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 3329 1160. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 1442. Iteration 1 A^-1*A deviation from orthogonality is 2.78D-15 for 2795 1236. Error on total polarization charges = 0.00950 SCF Done: E(RM06L) = -1754.61657227 A.U. after 8 cycles NFock= 8 Conv=0.77D-08 -V/T= 2.0065 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000001526 0.000006828 -0.000019840 2 9 -0.000009530 -0.000003153 -0.000007831 3 9 -0.000015237 -0.000001181 -0.000012594 4 8 0.000021641 0.000050570 -0.000014926 5 1 -0.000022296 -0.000005942 0.000012210 6 7 -0.000000512 0.000002710 -0.000000906 7 7 -0.000007773 -0.000004795 0.000010979 8 7 0.000012461 0.000013793 -0.000006092 9 7 -0.000003745 -0.000002530 0.000009175 10 7 0.000011663 0.000001365 -0.000008207 11 6 0.000007802 -0.000022910 0.000007740 12 6 -0.000000024 0.000007421 -0.000000991 13 6 0.000006572 0.000006288 -0.000003591 14 6 -0.000013639 -0.000073440 0.000038276 15 6 -0.000012467 0.000060351 -0.000048454 16 6 -0.000007703 -0.000021371 0.000002839 17 6 0.000024218 0.000014727 0.000021751 18 6 0.000000818 -0.000006926 -0.000001411 19 6 -0.000015859 -0.000011543 -0.000023011 20 6 0.000035197 -0.000018180 0.000044003 21 6 0.000011815 0.000004727 -0.000006591 22 6 0.000003274 -0.000004847 -0.000004861 23 6 -0.000006269 0.000001553 0.000020000 24 6 0.000000304 0.000000310 -0.000009673 25 6 -0.000002080 0.000000753 -0.000003751 26 6 -0.000006818 0.000013868 0.000013347 27 6 0.000001385 0.000005131 -0.000016203 28 6 0.000008134 0.000006955 -0.000002725 29 6 0.000002680 -0.000014241 0.000000600 30 6 -0.000004173 -0.000000085 0.000002282 31 6 -0.000029594 0.000004614 0.000010777 32 1 0.000003221 -0.000001174 -0.000002885 33 1 -0.000000313 -0.000009722 -0.000003173 34 1 0.000004446 -0.000002673 -0.000000588 35 1 0.000007402 0.000007538 -0.000003763 36 1 -0.000000173 0.000000576 -0.000000227 37 1 -0.000000576 -0.000001371 0.000005066 38 1 -0.000001439 -0.000005807 -0.000003280 39 1 -0.000003638 -0.000001446 0.000006822 40 1 -0.000002160 0.000008899 0.000000684 41 1 0.000000107 0.000003278 -0.000004600 42 1 -0.000002263 0.000001684 0.000000984 43 1 0.000006667 -0.000010602 0.000002636 ------------------------------------------------------------------- Cartesian Forces: Max 0.000073440 RMS 0.000015170 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000044504 RMS 0.000007092 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= -6.09D-08 DEPred=-6.85D-08 R= 8.89D-01 Trust test= 8.89D-01 RLast= 4.05D-03 DXMaxT set to 3.73D-01 ITU= 0 0 0 0 1 1 1 0 1 0 -1 1 0 Eigenvalues --- 0.00161 0.00583 0.00975 0.01107 0.01178 Eigenvalues --- 0.01242 0.01523 0.01580 0.01680 0.01780 Eigenvalues --- 0.01801 0.01827 0.02005 0.02040 0.02049 Eigenvalues --- 0.02117 0.02123 0.02127 0.02170 0.02172 Eigenvalues --- 0.02180 0.02191 0.02207 0.02209 0.02213 Eigenvalues --- 0.02230 0.02279 0.02297 0.02315 0.02360 Eigenvalues --- 0.02446 0.02478 0.02483 0.03303 0.03578 Eigenvalues --- 0.05063 0.05243 0.05516 0.06972 0.07270 Eigenvalues --- 0.08339 0.08530 0.09308 0.12631 0.13689 Eigenvalues --- 0.15789 0.15940 0.15996 0.15999 0.16000 Eigenvalues --- 0.16003 0.16005 0.16022 0.16056 0.16148 Eigenvalues --- 0.16512 0.17390 0.20578 0.22057 0.22687 Eigenvalues --- 0.22972 0.23384 0.23513 0.23596 0.23772 Eigenvalues --- 0.23979 0.24014 0.24680 0.24933 0.24974 Eigenvalues --- 0.25005 0.25045 0.25622 0.25824 0.26103 Eigenvalues --- 0.26524 0.28078 0.30278 0.32783 0.34128 Eigenvalues --- 0.34326 0.34715 0.34844 0.35048 0.35081 Eigenvalues --- 0.35140 0.35176 0.35293 0.35434 0.35597 Eigenvalues --- 0.35673 0.36121 0.36801 0.38265 0.38855 Eigenvalues --- 0.40293 0.41090 0.41437 0.41826 0.42291 Eigenvalues --- 0.43589 0.44195 0.44470 0.45187 0.45460 Eigenvalues --- 0.45888 0.46484 0.46661 0.46729 0.48741 Eigenvalues --- 0.48870 0.49879 0.50882 0.51163 0.52542 Eigenvalues --- 0.53240 0.53841 0.54704 0.54907 0.56037 Eigenvalues --- 0.59110 0.66070 1.22478 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 13 12 11 10 9 8 7 6 5 4 RFO step: Lambda=-8.32204364D-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: 1.31544 0.01834 -0.46020 0.04426 0.08215 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00045978 RMS(Int)= 0.00000009 Iteration 2 RMS(Cart)= 0.00000015 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.37647 -0.00000 0.00001 -0.00005 -0.00004 3.37643 R2 3.19292 0.00002 0.00002 0.00002 0.00004 3.19296 R3 2.55205 0.00001 0.00000 0.00003 0.00003 2.55208 R4 2.59452 -0.00002 -0.00006 -0.00005 -0.00011 2.59441 R5 1.82736 0.00002 0.00004 0.00001 0.00005 1.82741 R6 2.67709 -0.00004 -0.00001 -0.00010 -0.00011 2.67698 R7 2.57152 -0.00001 0.00000 -0.00002 -0.00002 2.57150 R8 2.49890 -0.00000 -0.00001 0.00002 0.00001 2.49892 R9 2.57351 -0.00001 -0.00001 -0.00001 -0.00002 2.57349 R10 2.50381 0.00001 -0.00001 0.00002 0.00001 2.50382 R11 2.55170 0.00001 0.00000 -0.00001 -0.00001 2.55169 R12 2.72688 0.00000 -0.00001 0.00004 0.00003 2.72691 R13 2.53997 0.00001 -0.00001 0.00001 0.00000 2.53997 R14 2.53782 -0.00000 -0.00001 0.00001 0.00001 2.53782 R15 2.20880 -0.00001 -0.00001 -0.00000 -0.00001 2.20880 R16 2.04353 0.00000 0.00002 0.00000 0.00002 2.04355 R17 2.04128 0.00000 0.00003 -0.00001 0.00002 2.04130 R18 2.93049 0.00002 -0.00004 0.00008 0.00004 2.93053 R19 2.05667 0.00000 0.00004 -0.00001 0.00003 2.05670 R20 2.06510 0.00001 0.00003 0.00001 0.00003 2.06514 R21 2.94913 0.00003 0.00004 0.00013 0.00017 2.94930 R22 2.79096 -0.00001 0.00001 -0.00007 -0.00006 2.79090 R23 2.63831 0.00000 0.00001 0.00000 0.00001 2.63833 R24 2.63521 -0.00002 -0.00001 -0.00004 -0.00005 2.63516 R25 2.62348 -0.00001 -0.00000 -0.00001 -0.00001 2.62346 R26 2.04696 0.00000 0.00002 -0.00001 0.00001 2.04696 R27 2.63869 -0.00001 -0.00001 -0.00001 -0.00003 2.63866 R28 2.60737 -0.00001 -0.00002 -0.00000 -0.00003 2.60734 R29 2.05805 0.00000 0.00002 -0.00000 0.00002 2.05807 R30 2.58717 0.00002 0.00002 0.00004 0.00006 2.58724 R31 2.60820 0.00000 0.00001 -0.00000 0.00001 2.60821 R32 2.05033 0.00000 0.00002 -0.00001 0.00002 2.05035 R33 2.65073 -0.00000 -0.00000 -0.00000 -0.00000 2.65073 R34 2.04391 0.00000 0.00002 -0.00000 0.00002 2.04393 R35 2.76905 0.00000 -0.00002 0.00001 -0.00001 2.76904 R36 2.65090 0.00000 -0.00001 0.00001 0.00000 2.65090 R37 2.65204 -0.00000 -0.00000 -0.00001 -0.00001 2.65202 R38 2.61658 -0.00001 -0.00001 -0.00000 -0.00001 2.61657 R39 2.05048 0.00001 0.00004 -0.00000 0.00003 2.05051 R40 2.65208 -0.00000 -0.00000 -0.00000 -0.00000 2.65207 R41 2.04912 0.00001 0.00003 0.00000 0.00003 2.04915 R42 2.65331 -0.00001 -0.00001 -0.00001 -0.00002 2.65329 R43 2.69221 0.00001 0.00002 0.00001 0.00003 2.69224 R44 2.61512 0.00000 0.00000 0.00001 0.00001 2.61513 R45 2.04960 0.00001 0.00003 -0.00000 0.00002 2.04963 R46 2.04923 0.00000 0.00002 -0.00000 0.00002 2.04925 A1 1.54881 0.00000 -0.00001 0.00002 0.00000 1.54881 A2 1.89558 0.00000 -0.00003 0.00004 0.00001 1.89559 A3 1.78267 -0.00000 -0.00001 -0.00001 -0.00002 1.78265 A4 1.77499 -0.00000 -0.00005 0.00004 -0.00001 1.77498 A5 1.91577 -0.00000 0.00004 -0.00004 0.00000 1.91578 A6 2.10552 0.00000 -0.00002 0.00005 0.00003 2.10554 A7 2.25409 0.00000 -0.00003 -0.00001 -0.00004 2.25406 A8 1.95288 0.00000 -0.00001 0.00000 -0.00001 1.95287 A9 2.02166 0.00001 0.00003 -0.00002 0.00002 2.02168 A10 2.14698 -0.00000 -0.00002 0.00000 -0.00002 2.14696 A11 2.11450 -0.00000 -0.00002 0.00002 0.00000 2.11450 A12 1.92955 0.00000 -0.00003 0.00003 0.00001 1.92956 A13 2.21871 -0.00001 -0.00001 -0.00004 -0.00005 2.21866 A14 2.13492 0.00001 0.00004 0.00000 0.00004 2.13496 A15 1.94393 0.00001 -0.00002 0.00010 0.00007 1.94401 A16 1.88164 -0.00000 0.00004 -0.00004 -0.00000 1.88163 A17 1.91160 -0.00001 -0.00006 -0.00002 -0.00008 1.91152 A18 1.92805 -0.00001 -0.00001 -0.00002 -0.00003 1.92802 A19 1.88650 -0.00000 0.00004 -0.00001 0.00002 1.88652 A20 1.91212 0.00000 0.00003 -0.00001 0.00001 1.91213 A21 1.81920 0.00001 -0.00000 0.00008 0.00007 1.81927 A22 1.94276 -0.00001 0.00000 -0.00000 0.00000 1.94277 A23 1.95867 0.00000 0.00013 -0.00007 0.00006 1.95872 A24 1.89914 -0.00000 -0.00009 -0.00001 -0.00011 1.89904 A25 1.93193 -0.00001 -0.00005 -0.00004 -0.00009 1.93185 A26 1.90998 0.00001 0.00001 0.00005 0.00006 1.91003 A27 2.09012 -0.00003 -0.00001 -0.00009 -0.00010 2.09002 A28 2.12122 0.00001 -0.00002 0.00005 0.00002 2.12124 A29 2.06550 0.00002 0.00003 0.00005 0.00008 2.06558 A30 2.07799 -0.00001 -0.00001 -0.00002 -0.00003 2.07795 A31 2.12480 0.00000 0.00003 -0.00001 0.00002 2.12482 A32 2.07901 0.00001 -0.00002 0.00003 0.00001 2.07902 A33 2.06679 0.00000 0.00000 0.00000 0.00000 2.06679 A34 2.08704 -0.00001 -0.00001 -0.00001 -0.00002 2.08702 A35 2.12870 0.00001 0.00001 0.00001 0.00002 2.12872 A36 2.06168 -0.00000 -0.00002 -0.00001 -0.00003 2.06166 A37 2.07077 0.00001 0.00004 0.00003 0.00007 2.07084 A38 2.15003 -0.00001 -0.00002 -0.00002 -0.00004 2.14999 A39 2.10233 0.00001 0.00005 0.00003 0.00008 2.10240 A40 2.05538 0.00002 0.00002 0.00007 0.00009 2.05547 A41 2.09792 -0.00000 0.00003 -0.00001 0.00002 2.09794 A42 2.12820 -0.00002 -0.00005 -0.00005 -0.00011 2.12809 A43 2.23325 -0.00001 0.00006 -0.00010 -0.00004 2.23321 A44 2.04282 0.00000 -0.00001 0.00005 0.00004 2.04286 A45 2.00687 0.00000 -0.00005 0.00005 0.00000 2.00687 A46 1.96733 -0.00000 0.00002 -0.00000 0.00001 1.96734 A47 2.18596 -0.00000 0.00002 -0.00006 -0.00004 2.18592 A48 2.12844 0.00001 -0.00004 0.00007 0.00002 2.12847 A49 1.95250 -0.00001 -0.00000 -0.00002 -0.00002 1.95248 A50 2.09833 0.00001 0.00002 0.00000 0.00002 2.09835 A51 2.23231 0.00000 -0.00002 0.00001 -0.00000 2.23231 A52 2.00307 0.00000 0.00001 -0.00000 0.00001 2.00309 A53 2.09873 -0.00000 -0.00001 0.00000 -0.00001 2.09872 A54 2.18137 0.00000 -0.00000 0.00000 -0.00000 2.18136 A55 2.11990 0.00000 -0.00002 0.00001 -0.00001 2.11988 A56 2.08576 0.00000 0.00002 -0.00000 0.00002 2.08577 A57 2.07753 -0.00000 0.00001 -0.00001 -0.00000 2.07753 A58 2.10716 0.00000 -0.00001 0.00001 0.00000 2.10716 A59 2.10361 -0.00000 -0.00001 -0.00001 -0.00002 2.10359 A60 2.07240 0.00000 0.00002 0.00000 0.00002 2.07243 A61 2.09052 0.00000 0.00001 -0.00000 0.00001 2.09053 A62 2.10084 0.00000 -0.00001 0.00001 0.00000 2.10084 A63 2.09182 -0.00000 -0.00001 -0.00000 -0.00001 2.09182 A64 2.09337 -0.00000 -0.00001 -0.00000 -0.00001 2.09336 A65 2.09397 0.00000 0.00000 0.00000 0.00000 2.09398 A66 2.09584 0.00000 0.00000 0.00000 0.00001 2.09585 A67 2.09039 0.00000 0.00000 0.00001 0.00001 2.09040 A68 2.09100 -0.00000 -0.00001 -0.00000 -0.00001 2.09099 A69 2.10179 -0.00000 0.00000 -0.00001 -0.00000 2.10179 A70 2.10740 -0.00000 -0.00000 -0.00000 -0.00000 2.10739 A71 2.07618 -0.00000 0.00001 0.00001 0.00002 2.07620 A72 2.09960 0.00000 -0.00000 -0.00001 -0.00001 2.09959 A73 3.14150 0.00000 0.00005 -0.00003 0.00002 3.14151 A74 3.14142 0.00002 0.00001 0.00068 0.00069 3.14211 D1 -0.01453 -0.00000 0.00003 -0.00010 -0.00007 -0.01461 D2 3.06981 -0.00000 -0.00008 0.00003 -0.00004 3.06977 D3 0.00527 0.00000 -0.00003 0.00010 0.00007 0.00534 D4 3.13735 0.00000 -0.00006 0.00008 0.00002 3.13737 D5 -2.98077 -0.00001 -0.00008 -0.00061 -0.00069 -2.98146 D6 -0.93640 -0.00001 -0.00019 -0.00059 -0.00078 -0.93718 D7 1.21101 -0.00000 -0.00008 -0.00058 -0.00066 1.21035 D8 0.00331 -0.00000 0.00005 -0.00014 -0.00009 0.00322 D9 3.13451 0.00000 -0.00003 0.00003 -0.00000 3.13450 D10 -0.01182 0.00000 -0.00003 0.00006 0.00003 -0.01178 D11 3.13366 0.00000 -0.00005 0.00007 0.00002 3.13368 D12 -0.01328 -0.00000 0.00003 -0.00011 -0.00008 -0.01336 D13 -3.03276 -0.00000 0.00008 -0.00011 -0.00003 -3.03279 D14 0.00618 0.00000 -0.00005 0.00016 0.00011 0.00629 D15 -3.12522 0.00000 0.00003 -0.00000 0.00002 -3.12520 D16 0.01670 0.00000 0.00000 0.00003 0.00003 0.01673 D17 -3.12856 0.00000 0.00003 0.00002 0.00005 -3.12851 D18 3.02272 0.00000 -0.00006 0.00004 -0.00002 3.02271 D19 -0.12253 0.00000 -0.00003 0.00003 -0.00000 -0.12254 D20 1.72580 -0.00000 -0.00007 0.00002 -0.00005 1.72575 D21 -0.39210 0.00000 -0.00006 0.00000 -0.00006 -0.39216 D22 -2.47150 0.00000 -0.00008 0.00005 -0.00003 -2.47153 D23 -1.26743 -0.00000 -0.00001 0.00001 0.00001 -1.26742 D24 2.89786 0.00000 -0.00000 -0.00000 -0.00000 2.89786 D25 0.81845 0.00000 -0.00002 0.00005 0.00003 0.81848 D26 0.01996 0.00000 -0.00002 0.00007 0.00005 0.02001 D27 -3.06654 0.00000 0.00008 -0.00005 0.00002 -3.06651 D28 -0.01623 0.00000 -0.00000 0.00001 0.00001 -0.01623 D29 3.13141 0.00000 0.00007 -0.00002 0.00005 3.13147 D30 1.18777 -0.00000 0.00002 0.00002 0.00004 1.18781 D31 -0.88657 0.00000 0.00006 -0.00001 0.00005 -0.88651 D32 -2.98606 -0.00000 0.00014 -0.00004 0.00011 -2.98595 D33 -3.00480 -0.00000 0.00004 0.00003 0.00007 -3.00473 D34 1.20405 0.00000 0.00008 -0.00000 0.00008 1.20413 D35 -0.89544 0.00000 0.00017 -0.00003 0.00014 -0.89531 D36 -0.91295 -0.00000 0.00009 -0.00001 0.00008 -0.91287 D37 -2.98729 0.00000 0.00013 -0.00004 0.00009 -2.98720 D38 1.19640 0.00000 0.00021 -0.00007 0.00015 1.19655 D39 -0.08456 -0.00000 -0.00009 0.00009 -0.00000 -0.08457 D40 -3.10334 -0.00000 -0.00004 0.00002 -0.00002 -3.10336 D41 1.91056 0.00000 -0.00015 0.00017 0.00002 1.91058 D42 -1.10822 -0.00000 -0.00010 0.00010 0.00000 -1.10821 D43 -2.25962 -0.00000 -0.00026 0.00014 -0.00012 -2.25974 D44 1.00479 -0.00000 -0.00022 0.00008 -0.00014 1.00465 D45 0.20843 0.00000 -0.00001 -0.00010 -0.00010 0.20833 D46 -2.95835 0.00000 -0.00000 -0.00001 -0.00001 -2.95836 D47 -1.81598 -0.00000 -0.00005 -0.00012 -0.00017 -1.81615 D48 1.30043 -0.00000 -0.00005 -0.00004 -0.00008 1.30035 D49 2.37420 -0.00000 0.00009 -0.00012 -0.00002 2.37417 D50 -0.79258 0.00000 0.00010 -0.00003 0.00007 -0.79251 D51 -3.04042 0.00000 0.00004 0.00003 0.00007 -3.04035 D52 0.04419 -0.00000 -0.00003 0.00004 0.00001 0.04420 D53 -0.01774 0.00000 -0.00001 0.00009 0.00008 -0.01766 D54 3.06687 0.00000 -0.00008 0.00010 0.00003 3.06689 D55 -0.01015 -0.00001 -0.00005 -0.00009 -0.00014 -0.01029 D56 3.06919 -0.00000 -0.00008 -0.00003 -0.00011 3.06908 D57 -3.03060 -0.00000 0.00000 -0.00015 -0.00014 -3.03075 D58 0.04874 -0.00000 -0.00003 -0.00008 -0.00012 0.04862 D59 -3.13954 0.00000 -0.00007 0.00010 0.00002 -3.13952 D60 -0.03683 -0.00000 0.00004 -0.00003 0.00002 -0.03681 D61 0.05753 0.00000 -0.00000 0.00008 0.00008 0.05760 D62 -3.12295 0.00000 0.00011 -0.00004 0.00007 -3.12288 D63 -3.12013 -0.00000 0.00008 -0.00018 -0.00010 -3.12023 D64 0.06034 -0.00000 0.00002 -0.00016 -0.00014 0.06020 D65 0.06078 -0.00000 -0.00004 -0.00005 -0.00009 0.06068 D66 -3.04193 -0.00000 -0.00010 -0.00004 -0.00014 -3.04207 D67 -0.02965 0.00000 0.00000 0.00006 0.00007 -0.02958 D68 3.07117 0.00000 0.00006 0.00005 0.00011 3.07128 D69 3.05314 0.00000 -0.00000 0.00007 0.00007 3.05321 D70 -0.02472 -0.00000 0.00004 0.00000 0.00004 -0.02468 D71 0.03417 0.00000 0.00009 -0.00001 0.00008 0.03425 D72 3.11352 0.00000 -0.00002 0.00014 0.00012 3.11363 D73 -3.08268 -0.00000 0.00008 -0.00009 -0.00001 -3.08269 D74 -0.00333 0.00000 -0.00003 0.00005 0.00002 -0.00330 D75 0.00493 -0.00000 0.00002 -0.00009 -0.00006 0.00487 D76 3.14014 -0.00000 -0.00005 -0.00006 -0.00011 3.14003 D77 -3.12624 -0.00000 0.00006 -0.00006 -0.00000 -3.12625 D78 0.00897 -0.00000 -0.00002 -0.00004 -0.00005 0.00892 D79 -3.08668 0.00000 0.00070 0.00004 0.00074 -3.08593 D80 0.05202 0.00000 0.00071 0.00003 0.00074 0.05276 D81 0.06163 0.00000 0.00078 0.00001 0.00079 0.06242 D82 -3.08286 0.00000 0.00079 0.00000 0.00079 -3.08207 D83 3.14036 -0.00000 0.00001 -0.00001 -0.00001 3.14036 D84 0.00436 -0.00000 0.00006 -0.00002 0.00004 0.00440 D85 0.00165 -0.00000 -0.00000 -0.00000 -0.00000 0.00165 D86 -3.13435 -0.00000 0.00005 -0.00001 0.00004 -3.13431 D87 -3.14049 0.00000 -0.00000 0.00001 0.00001 -3.14049 D88 0.00145 -0.00000 -0.00001 0.00001 -0.00000 0.00145 D89 -0.00173 0.00000 0.00000 0.00000 0.00000 -0.00172 D90 3.14021 -0.00000 -0.00000 0.00000 -0.00000 3.14021 D91 -0.00065 0.00000 -0.00000 0.00001 0.00001 -0.00065 D92 -3.14020 -0.00000 0.00002 -0.00000 0.00002 -3.14019 D93 3.13545 0.00000 -0.00006 0.00002 -0.00004 3.13541 D94 -0.00410 -0.00000 -0.00003 0.00000 -0.00003 -0.00413 D95 -0.00030 -0.00000 0.00001 -0.00002 -0.00001 -0.00031 D96 -3.14050 -0.00000 0.00002 -0.00003 -0.00001 -3.14051 D97 3.13926 -0.00000 -0.00002 -0.00000 -0.00002 3.13924 D98 -0.00094 -0.00000 -0.00001 -0.00001 -0.00002 -0.00096 D99 0.00022 0.00000 -0.00001 0.00002 0.00001 0.00024 D100 -3.14134 0.00000 -0.00002 -0.00000 -0.00002 -3.14136 D101 3.14043 0.00000 -0.00001 0.00003 0.00001 3.14044 D102 -0.00114 0.00000 -0.00002 0.00001 -0.00001 -0.00115 D103 0.00080 -0.00000 -0.00000 -0.00001 -0.00001 0.00079 D104 -3.14115 -0.00000 0.00001 -0.00001 -0.00000 -3.14115 D105 -3.14082 0.00000 0.00001 0.00001 0.00002 -3.14080 D106 0.00042 0.00000 0.00002 0.00001 0.00003 0.00045 Item Value Threshold Converged? Maximum Force 0.000045 0.000002 NO RMS Force 0.000007 0.000001 NO Maximum Displacement 0.002658 0.000006 NO RMS Displacement 0.000460 0.000004 NO Predicted change in Energy=-4.077082D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.176732 5.357029 7.775347 2 9 0 0.039119 7.367338 1.071837 3 9 0 2.830470 10.167749 4.824943 4 8 0 2.570144 5.935475 5.052775 5 1 0 1.620447 5.753298 5.048543 6 7 0 4.944805 6.169165 1.650211 7 7 0 4.797953 8.215335 2.635207 8 7 0 4.641756 7.222420 3.554068 9 7 0 1.774034 7.737884 8.787010 10 7 0 0.081115 9.098165 16.079178 11 6 0 4.979719 7.523258 1.520074 12 6 0 4.720460 6.019943 2.944839 13 6 0 4.280802 7.531482 4.916599 14 6 0 2.761482 7.335180 5.157456 15 6 0 1.973323 8.099939 4.048517 16 6 0 1.291538 7.382842 3.063552 17 6 0 0.697369 8.073642 2.016139 18 6 0 0.723954 9.467665 1.940628 19 6 0 1.426707 10.158053 2.906653 20 6 0 2.047137 9.487059 3.926107 21 6 0 2.372158 7.854592 6.484035 22 6 0 2.087812 7.135386 7.627213 23 6 0 1.806569 5.512551 9.416590 24 6 0 1.626794 6.853504 9.786874 25 6 0 1.295637 7.314914 11.137645 26 6 0 1.200835 6.420488 12.214143 27 6 0 0.888330 6.873208 13.484803 28 6 0 0.664114 8.241519 13.701662 29 6 0 0.757671 9.145257 12.631196 30 6 0 1.070752 8.681289 11.365574 31 6 0 0.343597 8.712104 15.007611 32 1 0 5.153525 8.020054 0.575402 33 1 0 4.611970 5.090676 3.484788 34 1 0 1.258364 6.300150 3.066965 35 1 0 0.161516 9.958470 1.147611 36 1 0 2.319217 8.932527 6.595719 37 1 0 1.725450 4.633914 10.042109 38 1 0 1.376571 5.359937 12.066659 39 1 0 0.817852 6.176798 14.312985 40 1 0 0.584172 10.202304 12.801324 41 1 0 1.145632 9.371789 10.532771 42 1 0 4.566695 8.563508 5.110789 43 1 0 4.820702 6.868135 5.596849 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.317634 0.000000 3 F 5.681134 5.451582 0.000000 4 O 2.811008 4.929928 4.246389 0.000000 5 H 2.811039 4.573830 4.582743 0.967021 0.000000 6 N 6.770457 5.082902 5.526121 4.155848 4.772103 7 N 6.439080 5.080328 3.532400 4.000692 4.688536 8 N 5.232134 5.231323 3.683862 2.862504 3.676967 9 N 2.618033 7.916510 4.766370 4.222201 4.235364 10 N 9.345658 15.106879 11.634465 11.737949 11.628955 11 C 7.188722 4.963342 4.747079 4.561479 5.183393 12 C 5.499438 5.219058 4.930634 3.012373 3.755896 13 C 4.162666 5.727217 3.010277 2.343530 3.202629 14 C 3.332922 4.909641 2.852853 1.416596 1.953503 15 C 4.631866 3.624703 2.369257 2.459600 2.575131 16 C 5.204661 2.352812 3.636827 2.772492 2.589167 17 C 6.537352 1.350505 4.101802 4.159351 3.928301 18 C 7.283669 2.373851 3.639615 5.056703 4.925380 19 C 6.878702 3.616633 2.377074 4.872726 4.901745 20 C 5.647176 4.083161 1.372900 3.762535 3.922105 21 C 2.818421 5.913745 2.883285 2.402231 2.653515 22 C 1.786729 6.871964 4.195174 2.880999 2.962791 23 C 1.689641 8.729205 6.618343 4.450258 4.378634 24 C 2.566731 8.873365 6.087184 4.913693 4.864388 25 C 3.989322 10.144066 7.095392 6.368113 6.294546 26 C 4.667572 11.242646 8.443811 7.307218 7.208816 27 C 6.046210 12.451788 9.466736 8.649100 8.541702 28 C 6.762359 12.675460 9.338072 9.151723 9.054407 29 C 6.320101 11.717342 8.141227 8.427350 8.351431 30 C 5.016336 10.428411 6.934409 7.045503 6.984281 31 C 8.180620 14.003817 10.582540 10.571940 10.467469 32 H 8.233603 5.179734 5.297903 5.573707 6.134315 33 H 4.940671 5.649468 5.544946 2.709488 3.440002 34 H 4.888940 2.570211 4.529936 2.407737 2.087296 35 H 8.316323 2.595128 4.548613 6.102154 5.918549 36 H 3.767759 6.177534 2.218739 3.380231 3.604099 37 H 2.421727 9.527912 7.685260 5.225038 5.118569 38 H 4.365275 11.256311 8.813133 7.137956 7.033360 39 H 6.727502 13.317349 10.488148 9.427632 9.308780 40 H 7.160543 12.079527 8.286719 9.065866 8.998507 41 H 4.978439 9.734036 6.004293 6.623281 6.587540 42 H 4.805549 6.184084 2.381129 3.300930 4.072043 43 H 3.744312 6.602157 3.929926 2.496174 3.432948 6 7 8 9 10 6 N 0.000000 7 N 2.275653 0.000000 8 N 2.196784 1.361831 0.000000 9 N 7.965462 6.871443 5.989425 0.000000 10 N 15.505793 14.274744 13.460916 7.608683 0.000000 11 C 1.360780 1.324965 2.083712 7.945492 15.441637 12 C 1.322370 2.218474 1.350299 6.764888 14.265687 13 C 3.600847 2.437181 1.443017 4.615904 12.028925 14 C 4.292699 3.359111 2.473661 3.782974 11.383168 15 C 4.278957 3.160585 2.852201 4.756482 12.219399 16 C 4.100842 3.629252 3.389734 5.754722 13.183853 17 C 4.669224 4.149471 4.318332 6.864156 14.113769 18 C 5.364703 4.318361 4.795152 7.139171 14.157979 19 C 5.465061 3.900402 4.401548 6.368395 13.283426 20 C 4.958287 3.294039 3.463964 5.173257 12.317209 21 C 5.729314 4.563781 3.759711 2.382240 9.942943 22 C 6.694815 5.781978 4.808400 1.344095 8.905900 23 C 8.402162 7.889270 6.732838 2.312906 7.760406 24 C 8.813785 7.940855 6.933539 1.342957 6.857165 25 C 10.229398 9.239503 8.289493 2.435826 5.392013 26 C 11.210582 10.388298 9.353070 3.716090 4.833449 27 C 12.530293 11.610348 10.622130 4.858126 3.511811 28 C 12.955942 11.813371 10.946865 5.063533 2.593514 29 C 12.123171 10.821665 10.058711 4.217992 3.514047 30 C 10.756735 9.504128 8.712060 2.834363 4.834380 31 C 14.354713 13.159195 12.323837 6.456866 1.168844 32 H 2.150481 2.099373 3.125793 8.884317 16.348051 33 H 2.153971 3.243435 2.133078 6.570781 13.971660 34 H 3.951481 4.047597 3.540507 5.920465 13.361605 35 H 6.123014 5.171848 5.774907 8.117366 14.956546 36 H 6.244032 4.726960 4.191693 2.554634 9.745386 37 H 9.118399 8.782315 7.569669 3.348472 7.686324 38 H 11.040359 10.431272 9.305615 4.070467 5.634968 39 H 13.318320 12.504692 11.466030 5.821311 3.492364 40 H 12.634424 11.182751 10.528791 4.858379 3.495214 41 H 10.177937 8.777719 8.095985 2.472290 5.654264 42 H 4.225097 2.510619 2.056095 4.689905 11.862203 43 H 4.009977 3.253734 2.080984 4.496196 11.718189 11 12 13 14 15 11 C 0.000000 12 C 2.087373 0.000000 13 C 3.467699 2.523071 0.000000 14 C 4.264563 3.234674 1.550767 0.000000 15 C 3.970391 3.618184 2.530053 1.560703 0.000000 16 C 4.000590 3.691760 3.520166 2.558796 1.396142 17 C 4.345978 4.611445 4.641939 3.830634 2.399856 18 C 4.697779 5.372829 5.025572 4.364286 2.806207 19 C 4.635584 5.289067 4.368595 3.849201 2.416294 20 C 4.271480 4.486696 3.129635 2.580134 1.394466 21 C 5.616945 4.626702 2.490818 1.476880 2.480124 22 C 6.768361 5.486316 3.509062 2.567771 3.708171 23 C 8.744529 7.115600 5.517955 4.730123 5.961425 24 C 8.945986 7.555067 5.587753 4.790725 5.882382 25 C 10.301142 8.973763 6.903587 6.157254 7.164583 26 C 11.395577 9.923114 7.998415 7.284855 8.372260 27 C 12.661626 11.247405 9.238847 8.547913 9.577346 28 C 12.943393 11.708910 9.526904 8.844425 9.742550 29 C 11.996400 10.922308 8.633176 7.946599 8.731144 30 C 10.656216 9.555727 7.294913 6.573531 7.395399 31 C 14.311555 13.111640 10.896052 10.235606 11.096507 32 H 1.081398 3.130851 4.454924 5.214033 4.709841 33 H 3.148459 1.080209 2.849086 3.355581 4.041771 34 H 4.211573 3.475564 3.751327 2.775032 2.171140 35 H 5.411475 6.286970 6.088025 5.451635 3.892562 36 H 5.901396 5.251479 2.937718 2.194474 2.702051 37 H 9.568890 7.827030 6.418456 5.677151 6.928052 38 H 11.353109 9.737802 8.017076 7.318241 8.494369 39 H 13.520083 12.020386 10.105407 9.430973 10.506801 40 H 12.400190 11.478298 9.108636 8.449248 9.108310 41 H 9.967246 9.032773 6.690098 5.970993 6.659446 42 H 3.761109 3.344354 1.088357 2.183978 2.840580 43 H 4.132138 2.786150 1.092823 2.156754 3.467310 16 17 18 19 20 16 C 0.000000 17 C 1.388278 0.000000 18 C 2.435076 1.396320 0.000000 19 C 2.782927 2.381117 1.379746 0.000000 20 C 2.396384 2.732691 2.386067 1.369106 0.000000 21 C 3.618009 4.776505 5.095207 4.358609 3.051817 22 C 4.639211 5.856433 6.295783 5.644224 4.385226 23 C 6.642615 7.909247 8.526722 8.006514 6.782330 24 C 6.752455 7.920662 8.319407 7.635281 6.439014 25 C 8.074379 9.172538 9.462889 8.709182 7.568966 26 C 9.201503 10.343388 10.726500 10.032436 8.877591 27 C 10.441492 11.532899 11.833267 11.089514 9.977160 28 C 10.691135 11.686776 11.824928 10.990308 9.951161 29 C 9.743251 10.669182 10.695482 9.800006 8.806710 30 C 8.405848 9.376598 9.464051 8.594236 7.546408 31 C 12.055126 13.011961 13.094334 12.235075 11.238431 32 H 4.638090 4.683580 4.855978 4.888246 4.798851 33 H 4.056690 5.136060 6.054679 6.013190 5.108945 34 H 1.083206 2.136405 3.404024 3.864900 3.393623 35 H 3.403181 2.143375 1.089083 2.175952 3.390845 36 H 3.991722 4.933622 4.949859 3.988445 2.740139 37 H 7.512998 8.792319 9.486946 9.028848 7.814217 38 H 9.227963 10.432567 10.946955 10.340703 9.151578 39 H 11.323809 12.442867 12.802884 12.096508 10.970698 40 H 10.162378 10.993827 10.886411 9.930576 9.023377 41 H 7.730875 8.626653 8.603018 7.671694 6.668884 42 H 4.038787 4.978806 5.063011 4.154554 2.933358 43 H 4.374644 5.592549 6.075266 5.438743 4.164470 21 22 23 24 25 21 C 0.000000 22 C 1.380204 0.000000 23 C 3.795382 2.431987 0.000000 24 C 3.530791 2.226237 1.402706 0.000000 25 C 4.806894 3.603180 2.543932 1.465314 0.000000 26 C 6.021859 4.726281 3.002926 2.502115 1.402795 27 C 7.223268 5.984886 4.386901 3.770994 2.422840 28 C 7.427063 6.336354 5.207140 4.263672 2.798500 29 C 6.485366 5.554162 4.962906 3.754687 2.422862 30 C 5.119229 4.171280 3.792211 2.478362 1.403391 31 C 8.803506 7.745876 6.605826 5.688328 4.223169 32 H 6.532636 7.740108 9.780404 9.932265 11.266832 33 H 4.653115 5.264209 6.575298 7.192714 8.632006 34 H 3.915762 4.709719 6.421727 6.752711 8.134310 35 H 6.147411 7.325685 9.531443 9.296489 10.395931 36 H 1.084997 2.085004 4.462774 3.871079 4.928841 37 H 4.842611 3.495768 1.081599 2.236394 2.927917 38 H 6.195174 4.833918 2.689061 2.736927 2.165999 39 H 8.156182 6.872499 5.039192 4.647364 3.406812 40 H 6.972573 6.199867 5.911383 4.624762 3.407496 41 H 4.494276 3.785694 4.071414 2.670139 2.149211 42 H 2.684094 3.810089 5.955381 5.782119 6.970065 43 H 2.784882 3.415038 5.051042 5.268546 6.582258 26 27 28 29 30 26 C 0.000000 27 C 1.384627 0.000000 28 C 2.411833 1.403416 0.000000 29 C 2.791898 2.430623 1.404063 0.000000 30 C 2.418308 2.791696 2.411650 1.383866 0.000000 31 C 3.713465 2.448922 1.424669 2.450800 3.714045 32 H 12.395268 13.644038 13.874529 12.881452 11.555695 33 H 9.466038 10.818651 11.397276 10.721569 9.356256 34 H 9.148150 10.440146 10.826764 9.990988 8.635504 35 H 11.664717 12.737873 12.680880 11.527768 10.337537 36 H 6.255222 7.331283 7.328798 6.237842 4.936933 37 H 2.860908 4.191341 5.247244 5.290764 4.308298 38 H 1.085082 2.130610 3.388856 3.876904 3.408287 39 H 2.147370 1.084361 2.158802 3.412299 3.876037 40 H 3.876491 3.412116 2.159091 1.084616 2.147469 41 H 3.397092 3.876030 3.398711 2.145977 1.084416 42 H 8.147342 9.301161 9.441235 8.450067 7.166438 43 H 7.555951 8.813818 9.211482 8.436561 7.115325 31 32 33 34 35 31 C 0.000000 32 H 15.228361 0.000000 33 H 12.810511 4.164020 0.000000 34 H 12.216109 4.933380 3.589440 0.000000 35 H 13.917117 5.385632 6.997453 4.274377 0.000000 36 H 8.643586 6.716407 5.449259 4.528456 5.948958 37 H 6.572469 10.622439 7.179074 7.186595 10.483744 38 H 4.577472 12.385096 9.175447 9.049445 11.910015 39 H 2.671180 14.522976 11.524966 11.255319 13.713456 40 H 2.673251 13.233079 11.364407 10.509000 11.663923 41 H 4.593760 10.818484 8.945250 8.073780 9.454835 42 H 10.761214 4.605371 3.834904 4.499450 6.087552 43 H 10.583342 5.162618 2.768345 4.406038 7.145201 36 37 38 39 40 36 H 0.000000 37 H 5.541501 0.000000 38 H 6.601754 2.178905 0.000000 39 H 8.330926 4.630831 2.454670 0.000000 40 H 6.567515 6.318445 4.961466 4.306324 0.000000 41 H 4.131662 4.798374 4.301291 4.960386 2.480186 42 H 2.718888 6.916090 8.296016 10.219130 8.814220 43 H 3.393654 5.859408 7.482990 9.616225 8.998296 41 42 43 41 H 0.000000 42 H 6.461802 0.000000 43 H 6.643625 1.781871 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): 0.3450470 0.0570247 0.0542940 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2809.4740913103 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 : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ 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-127091.chk" B after Tr= -0.000650 0.000336 -0.000174 Rot= 1.000000 -0.000005 -0.000000 0.000022 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= 36981363. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 240. Iteration 1 A*A^-1 deviation from orthogonality is 1.48D-15 for 2300 2121. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 240. Iteration 1 A^-1*A deviation from orthogonality is 1.80D-15 for 2860 2716. Error on total polarization charges = 0.00950 SCF Done: E(RM06L) = -1754.61657230 A.U. after 8 cycles NFock= 8 Conv=0.69D-08 -V/T= 2.0065 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000004379 -0.000002958 -0.000002680 2 9 -0.000002416 -0.000000007 -0.000002258 3 9 0.000003122 0.000008198 0.000003552 4 8 -0.000000278 0.000025243 -0.000017181 5 1 0.000000351 -0.000001351 0.000000527 6 7 0.000006443 0.000002242 0.000010855 7 7 0.000007135 -0.000003650 0.000007013 8 7 -0.000004579 0.000007499 0.000004864 9 7 -0.000001459 -0.000002931 0.000005450 10 7 -0.000015320 0.000000820 -0.000003558 11 6 -0.000003947 -0.000010096 -0.000007886 12 6 -0.000001199 -0.000006996 -0.000004741 13 6 0.000016323 -0.000000548 -0.000004666 14 6 0.000001562 -0.000030665 0.000015244 15 6 -0.000008765 0.000021281 -0.000024840 16 6 -0.000002182 -0.000013894 0.000002289 17 6 0.000009981 -0.000000868 0.000007436 18 6 0.000000779 0.000008858 -0.000003660 19 6 -0.000000212 -0.000012159 -0.000002735 20 6 0.000002960 -0.000010467 0.000001302 21 6 -0.000003591 0.000012183 0.000007370 22 6 -0.000002201 0.000003671 -0.000006527 23 6 -0.000009340 0.000000273 0.000019401 24 6 0.000002846 -0.000002961 -0.000013060 25 6 -0.000002440 -0.000003026 0.000000690 26 6 -0.000003050 0.000002950 0.000007244 27 6 -0.000002646 -0.000004415 -0.000003705 28 6 -0.000014814 0.000004855 0.000003506 29 6 -0.000002308 -0.000001116 -0.000004082 30 6 -0.000000043 0.000009120 0.000002415 31 6 0.000023384 0.000005258 0.000000855 32 1 0.000001927 -0.000002420 0.000003385 33 1 0.000000437 -0.000001276 -0.000002822 34 1 0.000005372 0.000002199 0.000004664 35 1 0.000007422 -0.000000487 0.000001014 36 1 0.000001450 -0.000005870 -0.000002102 37 1 -0.000001475 0.000004120 0.000000077 38 1 -0.000002967 0.000004152 -0.000000139 39 1 -0.000003816 0.000003893 -0.000000925 40 1 -0.000001059 0.000000712 -0.000001447 41 1 0.000000077 -0.000001408 -0.000000381 42 1 -0.000003951 -0.000006730 -0.000001237 43 1 -0.000001892 -0.000001230 0.000001478 ------------------------------------------------------------------- Cartesian Forces: Max 0.000030665 RMS 0.000007705 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000023377 RMS 0.000004812 Search for a local minimum. Step number 14 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 DE= -3.56D-08 DEPred=-4.08D-08 R= 8.74D-01 Trust test= 8.74D-01 RLast= 2.24D-03 DXMaxT set to 3.73D-01 ITU= 0 0 0 0 0 1 1 1 0 1 0 -1 1 0 Eigenvalues --- 0.00165 0.00587 0.00939 0.01030 0.01186 Eigenvalues --- 0.01209 0.01523 0.01580 0.01684 0.01786 Eigenvalues --- 0.01804 0.01827 0.02001 0.02041 0.02049 Eigenvalues --- 0.02092 0.02120 0.02127 0.02168 0.02170 Eigenvalues --- 0.02172 0.02187 0.02202 0.02207 0.02214 Eigenvalues --- 0.02233 0.02287 0.02303 0.02322 0.02364 Eigenvalues --- 0.02446 0.02479 0.02484 0.03426 0.04944 Eigenvalues --- 0.05119 0.05449 0.05574 0.06983 0.07303 Eigenvalues --- 0.08248 0.08532 0.09347 0.12662 0.13278 Eigenvalues --- 0.15722 0.15847 0.15971 0.15999 0.16001 Eigenvalues --- 0.16003 0.16005 0.16014 0.16052 0.16192 Eigenvalues --- 0.16454 0.17230 0.20438 0.22054 0.22558 Eigenvalues --- 0.22822 0.22985 0.23415 0.23535 0.23772 Eigenvalues --- 0.23976 0.24019 0.24702 0.24932 0.24968 Eigenvalues --- 0.25017 0.25054 0.25529 0.25907 0.26110 Eigenvalues --- 0.26515 0.28149 0.30980 0.32992 0.34095 Eigenvalues --- 0.34295 0.34691 0.34852 0.35042 0.35071 Eigenvalues --- 0.35141 0.35178 0.35279 0.35452 0.35602 Eigenvalues --- 0.35806 0.36123 0.37637 0.38385 0.38626 Eigenvalues --- 0.39730 0.40954 0.41441 0.41904 0.42293 Eigenvalues --- 0.43458 0.44210 0.44659 0.45181 0.45817 Eigenvalues --- 0.46180 0.46385 0.46665 0.46752 0.48882 Eigenvalues --- 0.49029 0.50498 0.50830 0.51139 0.53097 Eigenvalues --- 0.53661 0.53806 0.54631 0.54841 0.56104 Eigenvalues --- 0.59063 0.65832 1.22465 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 14 13 12 11 10 9 8 7 6 5 RFO step: Lambda=-3.83319392D-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: 1.12696 0.13675 -0.48445 0.22074 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00020471 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.37643 0.00001 -0.00002 0.00002 0.00001 3.37643 R2 3.19296 0.00001 0.00001 0.00003 0.00005 3.19301 R3 2.55208 0.00000 0.00001 0.00001 0.00002 2.55210 R4 2.59441 0.00001 -0.00003 -0.00002 -0.00005 2.59436 R5 1.82741 -0.00000 0.00001 -0.00000 0.00001 1.82742 R6 2.67698 -0.00002 -0.00003 -0.00006 -0.00009 2.67689 R7 2.57150 -0.00001 -0.00001 -0.00001 -0.00002 2.57149 R8 2.49892 -0.00001 0.00000 -0.00000 -0.00000 2.49892 R9 2.57349 -0.00000 -0.00001 -0.00000 -0.00001 2.57348 R10 2.50382 0.00000 0.00000 0.00001 0.00001 2.50383 R11 2.55169 0.00001 0.00000 0.00001 0.00001 2.55170 R12 2.72691 -0.00000 0.00001 -0.00000 0.00001 2.72691 R13 2.53997 0.00000 -0.00000 0.00000 0.00000 2.53997 R14 2.53782 -0.00000 0.00000 0.00001 0.00001 2.53783 R15 2.20880 -0.00000 -0.00000 -0.00000 -0.00000 2.20879 R16 2.04355 -0.00000 0.00000 -0.00000 0.00000 2.04355 R17 2.04130 -0.00000 0.00001 -0.00001 -0.00000 2.04130 R18 2.93053 0.00001 0.00002 0.00002 0.00003 2.93056 R19 2.05670 -0.00001 0.00001 -0.00002 -0.00001 2.05669 R20 2.06514 -0.00000 0.00001 -0.00000 0.00001 2.06514 R21 2.94930 0.00001 0.00005 0.00005 0.00011 2.94941 R22 2.79090 0.00001 -0.00003 0.00003 -0.00000 2.79090 R23 2.63833 -0.00001 0.00001 -0.00001 -0.00001 2.63832 R24 2.63516 -0.00001 -0.00002 -0.00002 -0.00004 2.63512 R25 2.62346 -0.00000 -0.00000 -0.00001 -0.00001 2.62346 R26 2.04696 -0.00000 0.00000 -0.00001 -0.00001 2.04696 R27 2.63866 0.00000 -0.00001 0.00001 0.00000 2.63866 R28 2.60734 -0.00001 -0.00001 -0.00002 -0.00002 2.60732 R29 2.05807 -0.00000 0.00000 -0.00001 -0.00001 2.05806 R30 2.58724 -0.00000 0.00002 0.00000 0.00002 2.58725 R31 2.60821 0.00001 -0.00000 0.00003 0.00003 2.60823 R32 2.05035 -0.00001 0.00000 -0.00001 -0.00001 2.05034 R33 2.65073 -0.00001 0.00000 -0.00002 -0.00002 2.65071 R34 2.04393 -0.00000 0.00001 -0.00001 -0.00000 2.04392 R35 2.76904 0.00001 -0.00000 0.00001 0.00001 2.76906 R36 2.65090 0.00000 0.00000 0.00001 0.00001 2.65091 R37 2.65202 0.00000 -0.00000 0.00000 -0.00000 2.65202 R38 2.61657 -0.00000 -0.00000 -0.00001 -0.00001 2.61656 R39 2.05051 -0.00000 0.00001 -0.00001 0.00000 2.05051 R40 2.65207 0.00000 -0.00000 0.00000 0.00000 2.65207 R41 2.04915 -0.00000 0.00001 -0.00000 0.00000 2.04915 R42 2.65329 0.00000 -0.00000 -0.00000 -0.00001 2.65329 R43 2.69224 -0.00000 0.00001 -0.00001 0.00000 2.69224 R44 2.61513 -0.00000 0.00000 -0.00000 0.00000 2.61513 R45 2.04963 -0.00000 0.00001 -0.00000 0.00000 2.04963 R46 2.04925 -0.00000 0.00000 -0.00001 -0.00000 2.04925 A1 1.54881 0.00000 -0.00000 0.00002 0.00002 1.54883 A2 1.89559 0.00000 0.00000 0.00002 0.00002 1.89562 A3 1.78265 0.00000 -0.00001 0.00001 0.00000 1.78265 A4 1.77498 0.00000 -0.00000 0.00002 0.00001 1.77499 A5 1.91578 -0.00000 -0.00000 -0.00001 -0.00001 1.91577 A6 2.10554 0.00000 0.00001 0.00001 0.00002 2.10556 A7 2.25406 0.00000 -0.00001 0.00000 -0.00001 2.25405 A8 1.95287 0.00001 -0.00001 0.00003 0.00002 1.95289 A9 2.02168 -0.00000 0.00001 -0.00002 -0.00001 2.02167 A10 2.14696 0.00000 -0.00001 0.00001 0.00001 2.14696 A11 2.11450 -0.00000 -0.00000 0.00000 0.00000 2.11450 A12 1.92956 -0.00000 0.00000 -0.00000 0.00000 1.92956 A13 2.21866 -0.00000 -0.00002 -0.00002 -0.00003 2.21863 A14 2.13496 0.00000 0.00001 0.00002 0.00003 2.13499 A15 1.94401 0.00000 0.00003 0.00001 0.00003 1.94404 A16 1.88163 0.00000 -0.00000 -0.00000 -0.00000 1.88163 A17 1.91152 0.00000 -0.00002 0.00001 -0.00001 1.91151 A18 1.92802 -0.00000 -0.00001 -0.00002 -0.00003 1.92799 A19 1.88652 -0.00000 0.00000 -0.00001 -0.00000 1.88652 A20 1.91213 0.00000 0.00000 0.00001 0.00001 1.91214 A21 1.81927 -0.00000 0.00003 -0.00001 0.00001 1.81929 A22 1.94277 -0.00001 0.00002 -0.00011 -0.00009 1.94268 A23 1.95872 0.00001 -0.00002 0.00014 0.00012 1.95884 A24 1.89904 0.00000 -0.00003 -0.00003 -0.00006 1.89898 A25 1.93185 -0.00000 -0.00002 0.00001 -0.00001 1.93183 A26 1.91003 0.00000 0.00002 0.00001 0.00002 1.91006 A27 2.09002 -0.00002 -0.00002 -0.00008 -0.00010 2.08992 A28 2.12124 0.00001 0.00000 0.00003 0.00003 2.12128 A29 2.06558 0.00001 0.00002 0.00005 0.00007 2.06565 A30 2.07795 -0.00001 -0.00001 -0.00002 -0.00003 2.07793 A31 2.12482 -0.00000 0.00001 -0.00003 -0.00002 2.12480 A32 2.07902 0.00001 0.00000 0.00005 0.00005 2.07907 A33 2.06679 0.00000 0.00000 0.00001 0.00001 2.06680 A34 2.08702 -0.00000 -0.00001 -0.00001 -0.00002 2.08700 A35 2.12872 0.00000 0.00001 0.00000 0.00001 2.12873 A36 2.06166 -0.00000 -0.00001 -0.00001 -0.00002 2.06163 A37 2.07084 0.00000 0.00002 0.00002 0.00004 2.07088 A38 2.14999 -0.00000 -0.00001 -0.00001 -0.00002 2.14997 A39 2.10240 0.00001 0.00002 0.00004 0.00006 2.10247 A40 2.05547 0.00001 0.00002 0.00005 0.00007 2.05555 A41 2.09794 -0.00000 0.00001 0.00001 0.00001 2.09795 A42 2.12809 -0.00001 -0.00003 -0.00006 -0.00009 2.12800 A43 2.23321 0.00002 -0.00005 0.00010 0.00006 2.23326 A44 2.04286 -0.00001 0.00003 -0.00006 -0.00003 2.04283 A45 2.00687 -0.00001 0.00002 -0.00005 -0.00003 2.00685 A46 1.96734 -0.00001 0.00001 -0.00004 -0.00003 1.96731 A47 2.18592 0.00002 -0.00003 0.00007 0.00004 2.18596 A48 2.12847 -0.00001 0.00002 -0.00003 -0.00001 2.12846 A49 1.95248 -0.00000 -0.00000 -0.00002 -0.00003 1.95246 A50 2.09835 0.00000 0.00000 0.00002 0.00002 2.09837 A51 2.23231 0.00000 0.00000 0.00001 0.00001 2.23232 A52 2.00309 0.00000 0.00000 0.00001 0.00001 2.00310 A53 2.09872 -0.00000 -0.00001 -0.00001 -0.00001 2.09871 A54 2.18136 -0.00000 0.00000 -0.00000 -0.00000 2.18136 A55 2.11988 0.00000 0.00000 0.00001 0.00001 2.11990 A56 2.08577 -0.00000 0.00000 -0.00000 -0.00000 2.08577 A57 2.07753 -0.00000 -0.00000 -0.00001 -0.00001 2.07751 A58 2.10716 0.00000 0.00000 0.00001 0.00001 2.10717 A59 2.10359 -0.00000 -0.00001 -0.00001 -0.00002 2.10357 A60 2.07243 -0.00000 0.00000 0.00000 0.00000 2.07243 A61 2.09053 -0.00000 0.00000 -0.00000 -0.00000 2.09053 A62 2.10084 0.00000 0.00000 0.00001 0.00001 2.10085 A63 2.09182 -0.00000 -0.00000 -0.00000 -0.00001 2.09181 A64 2.09336 -0.00000 -0.00000 -0.00000 -0.00001 2.09335 A65 2.09398 0.00000 0.00000 0.00000 0.00000 2.09398 A66 2.09585 0.00000 0.00000 0.00000 0.00000 2.09585 A67 2.09040 0.00000 0.00000 0.00001 0.00001 2.09041 A68 2.09099 -0.00000 -0.00000 -0.00000 -0.00000 2.09099 A69 2.10179 -0.00000 -0.00000 -0.00001 -0.00001 2.10178 A70 2.10739 0.00000 -0.00000 0.00000 -0.00000 2.10739 A71 2.07620 -0.00000 0.00000 -0.00001 -0.00000 2.07619 A72 2.09959 0.00000 -0.00000 0.00001 0.00000 2.09960 A73 3.14151 -0.00000 0.00000 -0.00001 -0.00001 3.14151 A74 3.14211 -0.00002 -0.00025 -0.00022 -0.00047 3.14164 D1 -0.01461 0.00000 -0.00003 0.00006 0.00003 -0.01458 D2 3.06977 -0.00000 0.00001 -0.00005 -0.00004 3.06973 D3 0.00534 -0.00000 0.00003 -0.00005 -0.00002 0.00533 D4 3.13737 0.00000 0.00003 0.00001 0.00004 3.13741 D5 -2.98146 0.00000 -0.00027 -0.00003 -0.00030 -2.98176 D6 -0.93718 -0.00000 -0.00027 -0.00013 -0.00040 -0.93758 D7 1.21035 -0.00000 -0.00025 -0.00010 -0.00035 1.21000 D8 0.00322 0.00000 -0.00007 0.00017 0.00009 0.00332 D9 3.13450 0.00000 0.00000 0.00001 0.00001 3.13451 D10 -0.01178 -0.00000 0.00004 -0.00011 -0.00007 -0.01185 D11 3.13368 -0.00000 0.00002 -0.00004 -0.00002 3.13366 D12 -0.01336 0.00000 -0.00004 0.00007 0.00003 -0.01333 D13 -3.03279 0.00000 -0.00003 0.00004 0.00001 -3.03277 D14 0.00629 -0.00000 0.00007 -0.00015 -0.00008 0.00621 D15 -3.12520 0.00000 -0.00000 0.00001 0.00001 -3.12520 D16 0.01673 0.00000 -0.00000 0.00003 0.00003 0.01676 D17 -3.12851 -0.00000 0.00002 -0.00004 -0.00002 -3.12853 D18 3.02271 0.00000 -0.00001 0.00006 0.00005 3.02275 D19 -0.12254 0.00000 0.00001 -0.00001 0.00000 -0.12254 D20 1.72575 0.00000 -0.00001 0.00003 0.00002 1.72577 D21 -0.39216 0.00000 -0.00001 0.00005 0.00004 -0.39212 D22 -2.47153 -0.00000 -0.00000 0.00004 0.00003 -2.47150 D23 -1.26742 -0.00000 0.00001 -0.00000 0.00000 -1.26742 D24 2.89786 0.00000 0.00000 0.00002 0.00002 2.89788 D25 0.81848 -0.00000 0.00001 0.00000 0.00001 0.81850 D26 0.02001 -0.00000 0.00002 -0.00006 -0.00003 0.01998 D27 -3.06651 0.00000 -0.00001 0.00005 0.00003 -3.06648 D28 -0.01623 -0.00000 0.00000 0.00001 0.00002 -0.01621 D29 3.13147 0.00000 0.00000 0.00001 0.00001 3.13148 D30 1.18781 -0.00001 0.00000 -0.00012 -0.00012 1.18770 D31 -0.88651 0.00000 -0.00003 0.00003 0.00001 -0.88651 D32 -2.98595 0.00000 -0.00002 0.00004 0.00002 -2.98593 D33 -3.00473 -0.00001 0.00001 -0.00013 -0.00012 -3.00485 D34 1.20413 0.00000 -0.00002 0.00002 0.00000 1.20413 D35 -0.89531 0.00000 -0.00001 0.00003 0.00002 -0.89529 D36 -0.91287 -0.00001 0.00001 -0.00014 -0.00012 -0.91299 D37 -2.98720 0.00000 -0.00002 0.00002 -0.00000 -2.98720 D38 1.19655 0.00000 -0.00001 0.00003 0.00002 1.19657 D39 -0.08457 0.00001 -0.00002 0.00011 0.00009 -0.08448 D40 -3.10336 0.00000 -0.00002 0.00007 0.00005 -3.10332 D41 1.91058 -0.00000 0.00001 0.00002 0.00002 1.91060 D42 -1.10821 -0.00000 0.00001 -0.00003 -0.00002 -1.10823 D43 -2.25974 -0.00000 -0.00003 0.00001 -0.00002 -2.25976 D44 1.00465 -0.00000 -0.00002 -0.00004 -0.00006 1.00459 D45 0.20833 0.00001 -0.00008 0.00027 0.00019 0.20852 D46 -2.95836 0.00000 -0.00003 0.00020 0.00018 -2.95818 D47 -1.81615 0.00000 -0.00009 0.00020 0.00011 -1.81604 D48 1.30035 0.00000 -0.00004 0.00013 0.00010 1.30044 D49 2.37417 -0.00000 -0.00005 0.00023 0.00018 2.37435 D50 -0.79251 -0.00000 0.00000 0.00016 0.00016 -0.79235 D51 -3.04035 -0.00000 0.00003 0.00002 0.00005 -3.04030 D52 0.04420 -0.00000 0.00001 0.00000 0.00001 0.04421 D53 -0.01766 0.00000 0.00002 0.00007 0.00009 -0.01757 D54 3.06689 0.00000 -0.00000 0.00004 0.00004 3.06694 D55 -0.01029 -0.00000 -0.00003 -0.00011 -0.00014 -0.01043 D56 3.06908 -0.00000 -0.00004 -0.00004 -0.00008 3.06900 D57 -3.03075 -0.00000 -0.00002 -0.00015 -0.00017 -3.03092 D58 0.04862 -0.00000 -0.00003 -0.00008 -0.00011 0.04851 D59 -3.13952 0.00000 0.00002 0.00003 0.00004 -3.13947 D60 -0.03681 -0.00000 0.00001 -0.00000 0.00001 -0.03680 D61 0.05760 0.00000 0.00004 0.00005 0.00009 0.05769 D62 -3.12288 0.00000 0.00003 0.00002 0.00005 -3.12283 D63 -3.12023 -0.00000 -0.00004 -0.00009 -0.00012 -3.12036 D64 0.06020 -0.00000 -0.00005 -0.00008 -0.00013 0.06007 D65 0.06068 -0.00000 -0.00002 -0.00006 -0.00008 0.06060 D66 -3.04207 -0.00000 -0.00004 -0.00005 -0.00009 -3.04216 D67 -0.02958 0.00000 0.00001 0.00005 0.00006 -0.02952 D68 3.07128 0.00000 0.00003 0.00004 0.00007 3.07135 D69 3.05321 0.00000 0.00001 0.00009 0.00010 3.05330 D70 -0.02468 0.00000 0.00001 0.00002 0.00003 -0.02465 D71 0.03425 0.00000 0.00001 0.00013 0.00014 0.03439 D72 3.11363 0.00000 0.00005 0.00001 0.00006 3.11370 D73 -3.08269 0.00000 -0.00005 0.00020 0.00015 -3.08254 D74 -0.00330 0.00000 -0.00000 0.00008 0.00007 -0.00323 D75 0.00487 0.00000 -0.00003 0.00003 0.00001 0.00487 D76 3.14003 0.00000 -0.00003 0.00004 0.00001 3.14004 D77 -3.12625 -0.00000 -0.00002 -0.00004 -0.00006 -3.12631 D78 0.00892 -0.00000 -0.00002 -0.00004 -0.00006 0.00886 D79 -3.08593 -0.00000 0.00001 -0.00002 -0.00000 -3.08594 D80 0.05276 -0.00000 0.00002 -0.00003 -0.00001 0.05275 D81 0.06242 -0.00000 0.00001 -0.00002 -0.00001 0.06241 D82 -3.08207 -0.00000 0.00002 -0.00003 -0.00002 -3.08209 D83 3.14036 0.00000 0.00000 -0.00001 -0.00000 3.14035 D84 0.00440 -0.00000 -0.00000 -0.00001 -0.00001 0.00439 D85 0.00165 0.00000 -0.00000 0.00001 0.00000 0.00165 D86 -3.13431 0.00000 -0.00001 0.00000 -0.00000 -3.13431 D87 -3.14049 -0.00000 -0.00000 0.00000 0.00000 -3.14049 D88 0.00145 -0.00000 -0.00000 0.00001 0.00000 0.00145 D89 -0.00172 -0.00000 0.00000 -0.00001 -0.00001 -0.00173 D90 3.14021 -0.00000 0.00000 -0.00001 -0.00001 3.14020 D91 -0.00065 -0.00000 -0.00000 -0.00000 -0.00001 -0.00065 D92 -3.14019 0.00000 0.00000 -0.00000 0.00000 -3.14018 D93 3.13541 -0.00000 -0.00000 -0.00000 -0.00000 3.13541 D94 -0.00413 0.00000 0.00001 0.00000 0.00001 -0.00412 D95 -0.00031 0.00000 0.00001 0.00000 0.00001 -0.00030 D96 -3.14051 0.00000 0.00002 0.00001 0.00003 -3.14049 D97 3.13924 0.00000 0.00000 -0.00000 0.00000 3.13925 D98 -0.00096 0.00000 0.00001 0.00001 0.00002 -0.00095 D99 0.00024 -0.00000 -0.00001 -0.00000 -0.00001 0.00022 D100 -3.14136 -0.00000 -0.00001 0.00000 -0.00000 -3.14136 D101 3.14044 -0.00000 -0.00002 -0.00001 -0.00003 3.14041 D102 -0.00115 -0.00000 -0.00001 -0.00001 -0.00002 -0.00117 D103 0.00079 0.00000 0.00000 0.00001 0.00001 0.00080 D104 -3.14115 0.00000 0.00000 0.00001 0.00001 -3.14114 D105 -3.14080 -0.00000 -0.00000 0.00000 0.00000 -3.14080 D106 0.00045 -0.00000 0.00000 0.00000 0.00000 0.00045 Item Value Threshold Converged? Maximum Force 0.000023 0.000002 NO RMS Force 0.000005 0.000001 NO Maximum Displacement 0.000783 0.000006 NO RMS Displacement 0.000205 0.000004 NO Predicted change in Energy=-1.891584D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.176968 5.356856 7.775536 2 9 0 0.039161 7.367525 1.071722 3 9 0 2.830300 10.167791 4.825149 4 8 0 2.569916 5.935436 5.052466 5 1 0 1.620205 5.753287 5.048483 6 7 0 4.944805 6.169285 1.650088 7 7 0 4.797971 8.215362 2.635264 8 7 0 4.641684 7.222381 3.554029 9 7 0 1.773991 7.737709 8.787040 10 7 0 0.080701 9.098352 16.079064 11 6 0 4.979720 7.523380 1.520063 12 6 0 4.720360 6.019955 2.944687 13 6 0 4.280699 7.531320 4.916584 14 6 0 2.761354 7.335059 5.157427 15 6 0 1.973277 8.100004 4.048480 16 6 0 1.291505 7.382927 3.063497 17 6 0 0.697463 8.073769 2.016046 18 6 0 0.724171 9.467789 1.940518 19 6 0 1.426842 10.158100 2.906639 20 6 0 2.047157 9.487109 3.926178 21 6 0 2.372069 7.854399 6.484046 22 6 0 2.087803 7.135192 7.627260 23 6 0 1.806803 5.512427 9.416800 24 6 0 1.626875 6.853380 9.786973 25 6 0 1.295689 7.314863 11.137719 26 6 0 1.201003 6.420525 12.214305 27 6 0 0.888475 6.873313 13.484930 28 6 0 0.664120 8.241621 13.701682 29 6 0 0.757554 9.145269 12.631133 30 6 0 1.070664 8.681233 11.365542 31 6 0 0.343609 8.712289 15.007603 32 1 0 5.153589 8.020258 0.575444 33 1 0 4.611822 5.090626 3.484516 34 1 0 1.258301 6.300239 3.066939 35 1 0 0.161906 9.958669 1.147429 36 1 0 2.319098 8.932326 6.595747 37 1 0 1.725852 4.633830 10.042394 38 1 0 1.376849 5.359981 12.066899 39 1 0 0.818090 6.176969 14.313177 40 1 0 0.583945 10.202313 12.801172 41 1 0 1.145458 9.371670 10.532680 42 1 0 4.566604 8.563319 5.110872 43 1 0 4.820572 6.867888 5.596779 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.318068 0.000000 3 F 5.681260 5.451620 0.000000 4 O 2.811454 4.929697 4.246446 0.000000 5 H 2.811399 4.573848 4.582799 0.967028 0.000000 6 N 6.770677 5.082876 5.526318 4.155834 4.772327 7 N 6.439185 5.080331 3.532606 4.000645 4.688671 8 N 5.232220 5.231264 3.684060 2.862475 3.677086 9 N 2.618012 7.916615 4.766306 4.222408 4.235374 10 N 9.345678 15.106879 11.634199 11.738232 11.628983 11 C 7.188894 4.963308 4.747263 4.561425 5.183562 12 C 5.499604 5.218962 4.930822 3.012356 3.756066 13 C 4.162641 5.727167 3.010481 2.343521 3.202659 14 C 3.333059 4.909620 2.852987 1.416549 1.953482 15 C 4.632202 3.624696 2.369271 2.459537 2.575218 16 C 5.205028 2.352822 3.636863 2.772284 2.589196 17 C 6.537758 1.350514 4.101827 4.159134 3.928328 18 C 7.284080 2.373849 3.639626 5.056532 4.925429 19 C 6.879010 3.616613 2.377071 4.872585 4.901761 20 C 5.647424 4.083210 1.372876 3.762471 3.922153 21 C 2.818462 5.913777 2.883349 2.402287 2.653453 22 C 1.786732 6.872116 4.195210 2.881217 2.962836 23 C 1.689666 8.729620 6.618400 4.450695 4.378930 24 C 2.566722 8.873600 6.087138 4.914011 4.864518 25 C 3.989325 10.144255 7.095264 6.368420 6.294651 26 C 4.667608 11.242946 8.443710 7.307610 7.209018 27 C 6.046241 12.452040 9.466576 8.649468 8.541869 28 C 6.762379 12.675586 9.337842 9.152020 9.054488 29 C 6.320097 11.717356 8.140959 8.427566 8.351424 30 C 5.016327 10.428450 6.934185 7.045715 6.984276 31 C 8.180643 14.003923 10.582272 10.572233 10.467543 32 H 8.233791 5.179742 5.298072 5.573651 6.134496 33 H 4.940874 5.649342 5.545153 2.709530 3.440186 34 H 4.889255 2.570270 4.529949 2.407433 2.087259 35 H 8.316787 2.595155 4.548591 6.101985 5.918622 36 H 3.767770 6.177504 2.218720 3.380234 3.603993 37 H 2.421760 9.528429 7.685322 5.225515 5.118935 38 H 4.365318 11.256712 8.813088 7.138406 7.033640 39 H 6.727546 13.317667 10.488008 9.428043 9.308998 40 H 7.160530 12.079438 8.286390 9.066023 8.998437 41 H 4.978412 9.733972 6.004033 6.623408 6.587450 42 H 4.805434 6.184044 2.381327 3.300901 4.072032 43 H 3.744174 6.602096 3.930134 2.496237 3.432974 6 7 8 9 10 6 N 0.000000 7 N 2.275645 0.000000 8 N 2.196789 1.361825 0.000000 9 N 7.965557 6.871460 5.989460 0.000000 10 N 15.505943 14.274735 13.460993 7.608692 0.000000 11 C 1.360772 1.324970 2.083720 7.945540 15.441679 12 C 1.322369 2.218463 1.350302 6.764973 14.265862 13 C 3.600857 2.437192 1.443021 4.615909 12.028987 14 C 4.292775 3.359174 2.473706 3.783002 11.383200 15 C 4.279011 3.160599 2.852209 4.756566 12.219390 16 C 4.100884 3.629275 3.389704 5.754790 13.183843 17 C 4.669143 4.149415 4.318233 6.864271 14.113775 18 C 5.364534 4.318228 4.795016 7.139339 14.158002 19 C 5.464945 3.900305 4.401450 6.368510 13.283371 20 C 4.958317 3.294052 3.463966 5.173297 12.317091 21 C 5.729374 4.563816 3.759734 2.382246 9.942945 22 C 6.694924 5.782024 4.808442 1.344097 8.905922 23 C 8.402400 7.889371 6.732947 2.312910 7.760415 24 C 8.813939 7.940893 6.933600 1.342961 6.857184 25 C 10.229542 9.239514 8.289546 2.435829 5.392024 26 C 11.210791 10.388342 9.353162 3.716104 4.833446 27 C 12.530480 11.610362 10.622204 4.858136 3.511813 28 C 12.956070 11.813340 10.946904 5.063540 2.593514 29 C 12.123237 10.821603 10.058716 4.217987 3.514052 30 C 10.756807 9.504084 8.712070 2.834357 4.834387 31 C 14.354827 13.159143 12.323864 6.456872 1.168843 32 H 2.150477 2.099378 3.125800 8.884359 16.348049 33 H 2.153952 3.243433 2.133097 6.570928 13.971956 34 H 3.951572 4.047629 3.540463 5.920457 13.361571 35 H 6.122762 5.171641 5.774721 8.117582 14.956619 36 H 6.244059 4.726973 4.191702 2.554607 9.745321 37 H 9.118667 8.782418 7.569779 3.348476 7.686342 38 H 11.040618 10.431348 9.305732 4.070478 5.634970 39 H 13.318545 12.504725 11.466124 5.821326 3.492361 40 H 12.634441 11.182651 10.528765 4.858368 3.495219 41 H 10.177954 8.777647 8.095962 2.472275 5.654272 42 H 4.225099 2.510626 2.056092 4.689833 11.862159 43 H 4.009969 3.253732 2.080984 4.496222 11.718346 11 12 13 14 15 11 C 0.000000 12 C 2.087369 0.000000 13 C 3.467715 2.523074 0.000000 14 C 4.264626 3.234721 1.550785 0.000000 15 C 3.970402 3.618208 2.530060 1.560760 0.000000 16 C 4.000606 3.691728 3.520118 2.558767 1.396139 17 C 4.345878 4.611315 4.641870 3.830616 2.399829 18 C 4.697574 5.372657 5.025512 4.364305 2.806173 19 C 4.635437 5.288946 4.368564 3.849224 2.416226 20 C 4.271480 4.486702 3.129653 2.580189 1.394445 21 C 5.616988 4.626739 2.490821 1.476880 2.480190 22 C 6.768436 5.486401 3.509056 2.567818 3.708321 23 C 8.744701 7.115802 5.517974 4.730265 5.961722 24 C 8.946076 7.555205 5.587761 4.790798 5.882547 25 C 10.301207 8.973903 6.903598 6.157310 7.164697 26 C 11.395693 9.923313 7.998445 7.284956 8.372440 27 C 12.661711 11.247590 9.238869 8.547993 9.577481 28 C 12.943420 11.709048 9.526915 8.844463 9.742600 29 C 11.996378 10.922392 8.633171 7.946593 8.731122 30 C 10.656210 9.555809 7.294909 6.573531 7.395400 31 C 14.311561 13.111771 10.896056 10.235634 11.096535 32 H 1.081399 3.130848 4.454941 5.214102 4.709854 33 H 3.148448 1.080208 2.849113 3.355643 4.041823 34 H 4.211633 3.475537 3.751218 2.774917 2.171121 35 H 5.411175 6.286740 6.087939 5.451655 3.892531 36 H 5.901407 5.251495 2.937735 2.194451 2.702021 37 H 9.569080 7.827252 6.418460 5.677306 6.928390 38 H 11.353270 9.738039 8.017111 7.318374 8.494616 39 H 13.520198 12.020604 10.105438 9.431076 10.506975 40 H 12.400119 11.478343 9.108619 8.449207 9.108214 41 H 9.967197 9.032804 6.690079 5.970950 6.659374 42 H 3.761124 3.344353 1.088353 2.183969 2.840543 43 H 4.132144 2.786149 1.092827 2.156770 3.467338 16 17 18 19 20 16 C 0.000000 17 C 1.388273 0.000000 18 C 2.435077 1.396321 0.000000 19 C 2.782895 2.381089 1.379734 0.000000 20 C 2.396416 2.732730 2.386108 1.369116 0.000000 21 C 3.618019 4.776553 5.095316 4.358708 3.051885 22 C 4.639331 5.856594 6.295993 5.644387 4.385336 23 C 6.642948 7.909631 8.527120 8.006799 6.782536 24 C 6.752630 7.920888 8.319667 7.635455 6.439106 25 C 8.074509 9.172717 9.463098 8.709298 7.568995 26 C 9.201722 10.343658 10.726783 10.032602 8.877667 27 C 10.441666 11.533121 11.833501 11.089630 9.977184 28 C 10.691208 11.686889 11.825061 10.990340 9.951106 29 C 9.743234 10.669199 10.695531 9.799977 8.806598 30 C 8.405851 9.376640 9.464133 8.594245 7.546332 31 C 12.055180 13.012051 13.094438 12.235076 11.238345 32 H 4.638134 4.683509 4.855771 4.888096 4.798853 33 H 4.056649 5.135928 6.054529 6.013096 5.108976 34 H 1.083202 2.136427 3.404040 3.864866 3.393630 35 H 3.403198 2.143400 1.089080 2.175926 3.390868 36 H 3.991663 4.933607 4.949916 3.988503 2.740134 37 H 7.513401 8.792783 9.487409 9.029173 7.814452 38 H 9.228264 10.432922 10.947314 10.340929 9.151713 39 H 11.324034 12.443144 12.803164 12.096656 10.970751 40 H 10.162278 10.993750 10.886368 9.930469 9.023194 41 H 7.730790 8.626604 8.603021 7.671646 6.668752 42 H 4.038731 4.978741 5.062954 4.154524 2.933343 43 H 4.374597 5.592480 6.075215 5.438727 4.164500 21 22 23 24 25 21 C 0.000000 22 C 1.380218 0.000000 23 C 3.795444 2.432032 0.000000 24 C 3.530818 2.226260 1.402696 0.000000 25 C 4.806907 3.603200 2.543929 1.465321 0.000000 26 C 6.021898 4.726325 3.002943 2.502133 1.402799 27 C 7.223292 5.984920 4.386914 3.771010 2.422847 28 C 7.427065 6.336376 5.207152 4.263690 2.798511 29 C 6.485343 5.554162 4.962902 3.754693 2.422862 30 C 5.119210 4.171280 3.792206 2.478366 1.403391 31 C 8.803502 7.745897 6.605840 5.688347 4.223181 32 H 6.532683 7.740187 9.780581 9.932350 11.266882 33 H 4.653183 5.264337 6.575563 7.192924 8.632235 34 H 3.915676 4.709750 6.422012 6.752827 8.134393 35 H 6.147541 7.325933 9.531906 9.296809 10.396204 36 H 1.084994 2.084996 4.462790 3.871061 4.928799 37 H 4.842675 3.495811 1.081598 2.236389 2.927920 38 H 6.195227 4.833967 2.689076 2.736936 2.165994 39 H 8.156219 6.872543 5.039214 4.647385 3.406822 40 H 6.972530 6.199855 5.911378 4.624766 3.407495 41 H 4.494232 3.785673 4.071403 2.670136 2.149208 42 H 2.684057 3.810015 5.955288 5.782025 6.969965 43 H 2.784890 3.415016 5.051004 5.268551 6.582294 26 27 28 29 30 26 C 0.000000 27 C 1.384622 0.000000 28 C 2.411830 1.403418 0.000000 29 C 2.791885 2.430615 1.404060 0.000000 30 C 2.418302 2.791696 2.411656 1.383866 0.000000 31 C 3.713465 2.448927 1.424671 2.450802 3.714051 32 H 12.395369 13.644102 13.874525 12.881398 11.555665 33 H 9.466336 10.818944 11.397525 10.721758 9.356432 34 H 9.148336 10.440293 10.826808 9.990934 8.635460 35 H 11.665073 12.738180 12.681078 11.527873 10.337675 36 H 6.255196 7.331238 7.328733 6.237760 4.936860 37 H 2.860933 4.191364 5.247267 5.290770 4.308301 38 H 1.085082 2.130609 3.388856 3.876892 3.408279 39 H 2.147372 1.084363 2.158801 3.412293 3.876039 40 H 3.876480 3.412111 2.159088 1.084618 2.147467 41 H 3.397088 3.876030 3.398716 2.145981 1.084416 42 H 8.147245 9.301053 9.441127 8.449961 7.166338 43 H 7.555995 8.813872 9.211551 8.436629 7.115382 31 32 33 34 35 31 C 0.000000 32 H 15.228330 0.000000 33 H 12.810761 4.164008 0.000000 34 H 12.216141 4.933485 3.589378 0.000000 35 H 13.917287 5.385304 6.997254 4.274425 0.000000 36 H 8.643512 6.716417 5.449312 4.528317 5.949035 37 H 6.572497 10.622638 7.179363 7.186968 10.484285 38 H 4.577476 12.385249 9.175778 9.049720 11.910451 39 H 2.671181 14.523070 11.525295 11.255525 13.713816 40 H 2.673251 13.232968 11.364560 10.508865 11.663928 41 H 4.593766 10.818409 8.945369 8.073643 9.454886 42 H 10.761095 4.605386 3.834928 4.499340 6.087466 43 H 10.583412 5.162622 2.768373 4.405916 7.145125 36 37 38 39 40 36 H 0.000000 37 H 5.541515 0.000000 38 H 6.601742 2.178926 0.000000 39 H 8.330891 4.630863 2.454678 0.000000 40 H 6.567414 6.318450 4.961455 4.306318 0.000000 41 H 4.131573 4.798371 4.301282 4.960388 2.480186 42 H 2.718879 6.915972 8.295917 10.219023 8.814113 43 H 3.393703 5.859335 7.483012 9.616279 8.998371 41 42 43 41 H 0.000000 42 H 6.461708 0.000000 43 H 6.643682 1.781879 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): 0.3450402 0.0570241 0.0542927 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2809.4544868694 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 : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ 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-127091.chk" B after Tr= 0.000098 -0.000013 -0.000005 Rot= 1.000000 -0.000000 0.000001 -0.000002 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36981363. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2687. Iteration 1 A*A^-1 deviation from orthogonality is 2.74D-15 for 1726 552. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2687. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 3256 379. Error on total polarization charges = 0.00950 SCF Done: E(RM06L) = -1754.61657232 A.U. after 7 cycles NFock= 7 Conv=0.95D-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 -0.000000365 -0.000004587 -0.000007067 2 9 0.000003246 0.000001759 0.000000074 3 9 0.000012255 0.000006791 0.000007483 4 8 -0.000005016 -0.000001390 0.000008606 5 1 0.000008682 0.000000701 0.000002951 6 7 -0.000005784 -0.000002016 0.000009675 7 7 -0.000000313 0.000002444 0.000002289 8 7 -0.000007397 -0.000000226 0.000003391 9 7 -0.000002152 0.000000244 0.000004034 10 7 0.000000857 0.000004272 0.000002595 11 6 0.000007779 -0.000003193 -0.000000587 12 6 0.000005806 -0.000010407 -0.000004147 13 6 0.000011489 -0.000002129 -0.000003755 14 6 0.000002638 -0.000005531 -0.000004880 15 6 -0.000000110 0.000000876 0.000001158 16 6 0.000001111 -0.000002518 -0.000003698 17 6 -0.000001938 -0.000004761 -0.000001011 18 6 0.000001092 0.000006529 -0.000002892 19 6 0.000008558 -0.000003485 0.000004112 20 6 -0.000013338 -0.000005009 -0.000015596 21 6 -0.000004622 0.000002026 0.000008898 22 6 -0.000000398 0.000002810 -0.000001063 23 6 -0.000002300 0.000002007 0.000005011 24 6 0.000001416 0.000001835 -0.000011051 25 6 -0.000001535 -0.000002588 0.000002314 26 6 -0.000003336 -0.000000004 -0.000000998 27 6 -0.000001637 -0.000002918 0.000001165 28 6 0.000000064 0.000005535 0.000006027 29 6 -0.000000818 0.000004078 -0.000003761 30 6 -0.000001660 0.000007085 0.000001051 31 6 -0.000008916 -0.000000981 -0.000009506 32 1 0.000001793 -0.000002190 0.000003984 33 1 0.000000196 -0.000000090 0.000000228 34 1 0.000003260 0.000003373 0.000001212 35 1 0.000004634 -0.000002833 0.000000010 36 1 0.000000289 -0.000003383 -0.000001755 37 1 -0.000002297 0.000002922 -0.000001481 38 1 -0.000003345 0.000004000 0.000000704 39 1 -0.000003043 0.000004073 -0.000002349 40 1 -0.000000245 -0.000000183 -0.000001556 41 1 -0.000000463 -0.000000973 0.000000014 42 1 -0.000001084 -0.000003005 -0.000000172 43 1 -0.000003056 0.000001042 0.000000338 ------------------------------------------------------------------- Cartesian Forces: Max 0.000015596 RMS 0.000004576 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000019852 RMS 0.000003314 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= -1.24D-08 DEPred=-1.89D-08 R= 6.57D-01 Trust test= 6.57D-01 RLast= 1.08D-03 DXMaxT set to 3.73D-01 ITU= 0 0 0 0 0 0 1 1 1 0 1 0 -1 1 0 Eigenvalues --- 0.00190 0.00583 0.00898 0.01017 0.01189 Eigenvalues --- 0.01194 0.01527 0.01580 0.01685 0.01787 Eigenvalues --- 0.01805 0.01827 0.02001 0.02041 0.02049 Eigenvalues --- 0.02071 0.02120 0.02127 0.02155 0.02170 Eigenvalues --- 0.02172 0.02187 0.02206 0.02208 0.02215 Eigenvalues --- 0.02237 0.02288 0.02305 0.02348 0.02389 Eigenvalues --- 0.02451 0.02479 0.02485 0.03583 0.04974 Eigenvalues --- 0.05225 0.05515 0.06295 0.07002 0.07356 Eigenvalues --- 0.08273 0.08534 0.09319 0.12658 0.13382 Eigenvalues --- 0.15708 0.15838 0.15980 0.15999 0.16002 Eigenvalues --- 0.16003 0.16005 0.16026 0.16103 0.16221 Eigenvalues --- 0.16380 0.17708 0.20405 0.22022 0.22317 Eigenvalues --- 0.22838 0.22982 0.23491 0.23631 0.23956 Eigenvalues --- 0.24027 0.24061 0.24842 0.24952 0.24964 Eigenvalues --- 0.25012 0.25076 0.25505 0.26030 0.26120 Eigenvalues --- 0.26544 0.28776 0.32145 0.33302 0.34174 Eigenvalues --- 0.34269 0.34669 0.34854 0.35023 0.35071 Eigenvalues --- 0.35141 0.35181 0.35265 0.35456 0.35610 Eigenvalues --- 0.35850 0.36143 0.37426 0.38161 0.39216 Eigenvalues --- 0.40270 0.41104 0.41459 0.41917 0.42294 Eigenvalues --- 0.43436 0.44423 0.44713 0.45201 0.45817 Eigenvalues --- 0.46326 0.46604 0.46673 0.47146 0.48902 Eigenvalues --- 0.48915 0.50833 0.51129 0.51613 0.52983 Eigenvalues --- 0.53285 0.54256 0.54941 0.55565 0.56354 Eigenvalues --- 0.58898 0.65582 1.22560 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 15 14 13 12 11 10 9 8 7 6 RFO step: Lambda=-6.34675348D-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: 1.11204 -0.34008 0.22803 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00021540 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 3.37643 0.00000 0.00001 0.00000 0.00001 3.37645 R2 3.19301 0.00000 -0.00000 0.00001 0.00001 3.19301 R3 2.55210 -0.00000 -0.00001 0.00000 -0.00000 2.55210 R4 2.59436 0.00001 0.00002 0.00001 0.00003 2.59439 R5 1.82742 -0.00001 -0.00001 -0.00000 -0.00001 1.82741 R6 2.67689 -0.00000 0.00002 -0.00002 -0.00001 2.67688 R7 2.57149 0.00000 0.00000 -0.00000 0.00000 2.57149 R8 2.49892 -0.00001 -0.00000 -0.00001 -0.00001 2.49890 R9 2.57348 -0.00000 0.00000 -0.00000 -0.00000 2.57348 R10 2.50383 -0.00000 -0.00000 0.00000 -0.00000 2.50383 R11 2.55170 0.00000 0.00000 0.00001 0.00001 2.55171 R12 2.72691 -0.00001 -0.00001 -0.00001 -0.00002 2.72689 R13 2.53997 -0.00000 -0.00000 -0.00000 -0.00000 2.53997 R14 2.53783 -0.00001 -0.00000 -0.00001 -0.00001 2.53782 R15 2.20879 0.00000 0.00000 0.00000 0.00000 2.20880 R16 2.04355 -0.00000 -0.00000 -0.00000 -0.00000 2.04354 R17 2.04130 -0.00000 -0.00000 0.00000 -0.00000 2.04129 R18 2.93056 -0.00000 -0.00001 -0.00000 -0.00001 2.93055 R19 2.05669 -0.00000 -0.00001 0.00000 -0.00001 2.05668 R20 2.06514 -0.00000 -0.00001 -0.00000 -0.00001 2.06514 R21 2.94941 0.00001 -0.00003 0.00004 0.00001 2.94942 R22 2.79090 -0.00000 0.00001 -0.00001 0.00001 2.79091 R23 2.63832 0.00000 -0.00000 0.00000 -0.00000 2.63832 R24 2.63512 0.00000 0.00001 -0.00001 -0.00000 2.63512 R25 2.62346 0.00000 0.00000 0.00000 0.00000 2.62346 R26 2.04696 -0.00000 -0.00000 -0.00001 -0.00001 2.04695 R27 2.63866 0.00000 0.00001 -0.00000 0.00001 2.63867 R28 2.60732 -0.00000 0.00000 -0.00000 -0.00000 2.60732 R29 2.05806 -0.00000 -0.00000 -0.00000 -0.00001 2.05806 R30 2.58725 -0.00001 -0.00001 -0.00000 -0.00001 2.58724 R31 2.60823 -0.00001 0.00000 -0.00001 -0.00001 2.60822 R32 2.05034 -0.00000 -0.00000 -0.00000 -0.00001 2.05033 R33 2.65071 -0.00000 -0.00000 -0.00000 -0.00000 2.65071 R34 2.04392 -0.00000 -0.00000 -0.00000 -0.00000 2.04392 R35 2.76906 0.00000 0.00000 0.00000 0.00001 2.76906 R36 2.65091 -0.00000 0.00000 -0.00000 -0.00000 2.65090 R37 2.65202 0.00000 0.00000 0.00000 0.00000 2.65203 R38 2.61656 -0.00000 0.00000 -0.00000 -0.00000 2.61656 R39 2.05051 -0.00000 -0.00001 0.00000 -0.00001 2.05050 R40 2.65207 0.00000 0.00000 0.00000 0.00000 2.65208 R41 2.04915 -0.00000 -0.00001 0.00000 -0.00001 2.04914 R42 2.65329 0.00000 0.00000 -0.00000 0.00000 2.65329 R43 2.69224 -0.00000 -0.00001 -0.00000 -0.00001 2.69223 R44 2.61513 -0.00000 -0.00000 -0.00000 -0.00000 2.61512 R45 2.04963 -0.00000 -0.00001 0.00000 -0.00000 2.04963 R46 2.04925 -0.00000 -0.00000 0.00000 -0.00000 2.04925 A1 1.54883 -0.00001 0.00000 -0.00001 -0.00001 1.54882 A2 1.89562 0.00000 -0.00000 0.00000 0.00000 1.89562 A3 1.78265 0.00000 0.00000 0.00001 0.00001 1.78266 A4 1.77499 -0.00000 0.00000 -0.00001 -0.00001 1.77498 A5 1.91577 0.00000 -0.00000 0.00001 0.00001 1.91578 A6 2.10556 -0.00000 -0.00000 -0.00001 -0.00002 2.10555 A7 2.25405 0.00000 0.00001 -0.00000 0.00001 2.25406 A8 1.95289 -0.00001 0.00001 -0.00002 -0.00001 1.95288 A9 2.02167 0.00000 -0.00000 0.00000 -0.00000 2.02167 A10 2.14696 0.00000 0.00000 0.00001 0.00001 2.14698 A11 2.11450 -0.00000 -0.00000 -0.00001 -0.00001 2.11449 A12 1.92956 -0.00000 -0.00000 -0.00001 -0.00001 1.92955 A13 2.21863 0.00000 0.00001 -0.00000 0.00000 2.21863 A14 2.13499 0.00000 -0.00001 0.00002 0.00001 2.13500 A15 1.94404 -0.00001 -0.00001 -0.00002 -0.00004 1.94400 A16 1.88163 0.00000 -0.00000 0.00001 0.00001 1.88164 A17 1.91151 0.00000 0.00002 0.00001 0.00002 1.91153 A18 1.92799 0.00000 0.00000 -0.00001 -0.00001 1.92799 A19 1.88652 0.00000 -0.00001 0.00000 -0.00000 1.88652 A20 1.91214 -0.00000 -0.00000 0.00002 0.00001 1.91216 A21 1.81929 -0.00000 -0.00002 -0.00001 -0.00002 1.81926 A22 1.94268 0.00001 -0.00001 0.00004 0.00003 1.94271 A23 1.95884 -0.00001 0.00000 -0.00003 -0.00003 1.95881 A24 1.89898 -0.00001 0.00002 -0.00003 -0.00001 1.89897 A25 1.93183 0.00001 0.00002 0.00001 0.00003 1.93186 A26 1.91006 0.00000 -0.00001 0.00001 0.00000 1.91006 A27 2.08992 0.00000 0.00001 -0.00001 0.00001 2.08992 A28 2.12128 -0.00000 -0.00000 -0.00001 -0.00001 2.12127 A29 2.06565 -0.00000 -0.00001 0.00001 -0.00000 2.06565 A30 2.07793 0.00000 0.00000 -0.00001 -0.00000 2.07792 A31 2.12480 -0.00000 -0.00001 -0.00001 -0.00002 2.12479 A32 2.07907 0.00000 0.00000 0.00001 0.00002 2.07909 A33 2.06680 0.00000 0.00000 0.00001 0.00001 2.06681 A34 2.08700 -0.00000 0.00000 -0.00001 -0.00001 2.08700 A35 2.12873 -0.00000 -0.00000 0.00001 0.00000 2.12873 A36 2.06163 -0.00000 0.00000 -0.00001 -0.00000 2.06163 A37 2.07088 -0.00000 -0.00001 0.00001 -0.00001 2.07088 A38 2.14997 0.00000 0.00001 0.00000 0.00001 2.14998 A39 2.10247 0.00000 -0.00001 0.00001 -0.00000 2.10247 A40 2.05555 -0.00000 -0.00001 0.00001 -0.00001 2.05554 A41 2.09795 -0.00000 -0.00000 -0.00000 -0.00001 2.09795 A42 2.12800 0.00000 0.00001 -0.00001 0.00001 2.12801 A43 2.23326 -0.00002 0.00001 -0.00006 -0.00004 2.23322 A44 2.04283 0.00001 -0.00001 0.00003 0.00001 2.04285 A45 2.00685 0.00001 -0.00000 0.00003 0.00003 2.00687 A46 1.96731 0.00001 -0.00001 0.00002 0.00001 1.96732 A47 2.18596 -0.00001 0.00001 -0.00003 -0.00002 2.18594 A48 2.12846 0.00001 -0.00001 0.00002 0.00001 2.12847 A49 1.95246 0.00000 0.00000 0.00000 0.00000 1.95246 A50 2.09837 -0.00000 -0.00000 -0.00000 -0.00001 2.09836 A51 2.23232 -0.00000 0.00000 0.00000 0.00001 2.23232 A52 2.00310 0.00000 -0.00000 0.00001 0.00001 2.00311 A53 2.09871 -0.00000 0.00000 -0.00001 -0.00001 2.09870 A54 2.18136 -0.00000 0.00000 -0.00000 -0.00000 2.18136 A55 2.11990 0.00000 0.00000 0.00001 0.00001 2.11991 A56 2.08577 -0.00000 -0.00000 -0.00000 -0.00001 2.08576 A57 2.07751 0.00000 -0.00000 -0.00000 -0.00000 2.07751 A58 2.10717 0.00000 0.00000 0.00000 0.00000 2.10717 A59 2.10357 0.00000 0.00000 -0.00000 0.00000 2.10357 A60 2.07243 -0.00000 -0.00000 0.00000 -0.00000 2.07243 A61 2.09053 -0.00000 -0.00000 0.00000 0.00000 2.09053 A62 2.10085 0.00000 0.00000 0.00000 0.00000 2.10085 A63 2.09181 0.00000 0.00000 -0.00000 -0.00000 2.09181 A64 2.09335 -0.00000 0.00000 -0.00000 -0.00000 2.09335 A65 2.09398 -0.00000 -0.00000 0.00000 0.00000 2.09398 A66 2.09585 0.00000 -0.00000 0.00000 0.00000 2.09585 A67 2.09041 -0.00000 -0.00000 0.00000 0.00000 2.09041 A68 2.09099 0.00000 0.00000 -0.00000 -0.00000 2.09099 A69 2.10178 -0.00000 0.00000 -0.00000 -0.00000 2.10178 A70 2.10739 0.00000 0.00000 0.00000 0.00000 2.10740 A71 2.07619 -0.00000 -0.00000 -0.00001 -0.00001 2.07618 A72 2.09960 0.00000 0.00000 0.00001 0.00001 2.09961 A73 3.14151 -0.00000 -0.00000 0.00000 -0.00000 3.14151 A74 3.14164 0.00001 -0.00021 0.00032 0.00011 3.14175 D1 -0.01458 -0.00000 0.00002 -0.00001 0.00001 -0.01457 D2 3.06973 0.00000 0.00001 -0.00001 -0.00000 3.06973 D3 0.00533 -0.00000 -0.00002 0.00001 -0.00001 0.00532 D4 3.13741 0.00000 0.00000 0.00002 0.00002 3.13743 D5 -2.98176 0.00000 0.00012 -0.00020 -0.00007 -2.98183 D6 -0.93758 -0.00000 0.00013 -0.00021 -0.00008 -0.93766 D7 1.21000 -0.00000 0.00011 -0.00019 -0.00007 1.20993 D8 0.00332 -0.00000 0.00003 -0.00008 -0.00005 0.00326 D9 3.13451 -0.00000 0.00000 -0.00001 -0.00001 3.13450 D10 -0.01185 0.00000 -0.00001 0.00007 0.00005 -0.01180 D11 3.13366 0.00000 -0.00001 0.00002 0.00001 3.13367 D12 -0.01333 -0.00000 0.00002 -0.00002 0.00001 -0.01333 D13 -3.03277 -0.00000 0.00001 -0.00003 -0.00003 -3.03280 D14 0.00621 0.00000 -0.00003 0.00006 0.00003 0.00624 D15 -3.12520 -0.00000 -0.00000 -0.00001 -0.00001 -3.12521 D16 0.01676 -0.00000 -0.00000 -0.00003 -0.00004 0.01672 D17 -3.12853 0.00000 -0.00001 0.00001 0.00000 -3.12853 D18 3.02275 -0.00000 0.00001 -0.00002 -0.00001 3.02275 D19 -0.12254 0.00000 0.00000 0.00003 0.00003 -0.12250 D20 1.72577 0.00000 0.00001 0.00003 0.00004 1.72581 D21 -0.39212 0.00000 0.00002 0.00005 0.00007 -0.39205 D22 -2.47150 -0.00000 0.00001 0.00002 0.00003 -2.47147 D23 -1.26742 0.00000 -0.00000 0.00001 0.00001 -1.26741 D24 2.89788 0.00000 0.00000 0.00003 0.00003 2.89792 D25 0.81850 -0.00000 -0.00000 0.00000 -0.00000 0.81849 D26 0.01998 0.00000 -0.00002 0.00001 -0.00000 0.01997 D27 -3.06648 0.00000 -0.00000 0.00001 0.00001 -3.06647 D28 -0.01621 -0.00000 0.00000 -0.00000 -0.00000 -0.01621 D29 3.13148 -0.00000 -0.00001 -0.00001 -0.00002 3.13146 D30 1.18770 0.00000 -0.00002 0.00001 -0.00002 1.18768 D31 -0.88651 -0.00000 -0.00001 -0.00002 -0.00004 -0.88654 D32 -2.98593 -0.00000 -0.00002 -0.00003 -0.00005 -2.98597 D33 -3.00485 0.00000 -0.00003 -0.00001 -0.00003 -3.00488 D34 1.20413 -0.00000 -0.00002 -0.00004 -0.00006 1.20407 D35 -0.89529 -0.00000 -0.00003 -0.00004 -0.00007 -0.89535 D36 -0.91299 0.00000 -0.00003 0.00001 -0.00002 -0.91302 D37 -2.98720 -0.00000 -0.00002 -0.00002 -0.00004 -2.98724 D38 1.19657 -0.00000 -0.00003 -0.00002 -0.00006 1.19651 D39 -0.08448 -0.00000 0.00001 -0.00002 -0.00000 -0.08448 D40 -3.10332 -0.00000 0.00001 0.00003 0.00004 -3.10327 D41 1.91060 -0.00000 -0.00000 -0.00002 -0.00002 1.91059 D42 -1.10823 -0.00000 -0.00000 0.00003 0.00003 -1.10821 D43 -2.25976 0.00000 0.00003 -0.00002 0.00001 -2.25975 D44 1.00459 0.00000 0.00002 0.00003 0.00005 1.00465 D45 0.20852 -0.00000 0.00004 -0.00008 -0.00003 0.20848 D46 -2.95818 -0.00000 0.00002 -0.00005 -0.00003 -2.95821 D47 -1.81604 -0.00000 0.00005 -0.00006 -0.00000 -1.81605 D48 1.30044 -0.00000 0.00003 -0.00003 -0.00000 1.30044 D49 2.37435 0.00000 0.00002 -0.00003 -0.00001 2.37434 D50 -0.79235 0.00000 0.00000 -0.00001 -0.00001 -0.79236 D51 -3.04030 0.00000 -0.00001 0.00003 0.00002 -3.04028 D52 0.04421 0.00000 -0.00000 0.00001 0.00000 0.04421 D53 -0.01757 -0.00000 -0.00001 -0.00002 -0.00003 -0.01760 D54 3.06694 -0.00000 -0.00000 -0.00004 -0.00004 3.06690 D55 -0.01043 0.00000 0.00002 -0.00001 0.00000 -0.01043 D56 3.06900 -0.00000 0.00002 -0.00008 -0.00006 3.06894 D57 -3.03092 0.00000 0.00001 0.00004 0.00005 -3.03087 D58 0.04851 -0.00000 0.00001 -0.00003 -0.00001 0.04850 D59 -3.13947 -0.00000 -0.00000 -0.00001 -0.00001 -3.13948 D60 -0.03680 0.00000 -0.00000 0.00005 0.00004 -0.03676 D61 0.05769 0.00000 -0.00001 0.00001 0.00001 0.05770 D62 -3.12283 0.00000 -0.00001 0.00007 0.00006 -3.12277 D63 -3.12036 0.00000 0.00001 0.00003 0.00003 -3.12032 D64 0.06007 0.00000 0.00002 -0.00001 0.00000 0.06008 D65 0.06060 -0.00000 0.00001 -0.00003 -0.00002 0.06058 D66 -3.04216 -0.00000 0.00002 -0.00007 -0.00005 -3.04220 D67 -0.02952 -0.00000 -0.00001 -0.00002 -0.00002 -0.02954 D68 3.07135 -0.00000 -0.00002 0.00003 0.00001 3.07136 D69 3.05330 -0.00000 -0.00001 -0.00002 -0.00002 3.05328 D70 -0.02465 0.00000 -0.00001 0.00005 0.00004 -0.02461 D71 0.03439 -0.00000 -0.00000 -0.00002 -0.00003 0.03436 D72 3.11370 -0.00000 -0.00002 -0.00002 -0.00004 3.11366 D73 -3.08254 -0.00000 0.00002 -0.00004 -0.00003 -3.08256 D74 -0.00323 -0.00000 0.00000 -0.00004 -0.00004 -0.00327 D75 0.00487 0.00000 0.00002 -0.00001 0.00001 0.00488 D76 3.14004 0.00000 0.00003 -0.00000 0.00002 3.14006 D77 -3.12631 0.00000 -0.00001 -0.00002 -0.00002 -3.12633 D78 0.00886 0.00000 0.00001 -0.00001 -0.00001 0.00885 D79 -3.08594 -0.00000 -0.00017 -0.00015 -0.00032 -3.08626 D80 0.05275 -0.00000 -0.00017 -0.00015 -0.00032 0.05243 D81 0.06241 -0.00000 -0.00018 -0.00015 -0.00033 0.06208 D82 -3.08209 -0.00000 -0.00018 -0.00015 -0.00033 -3.08242 D83 3.14035 -0.00000 0.00000 -0.00000 -0.00000 3.14035 D84 0.00439 -0.00000 -0.00001 -0.00001 -0.00002 0.00437 D85 0.00165 -0.00000 0.00000 -0.00000 -0.00000 0.00165 D86 -3.13431 0.00000 -0.00001 -0.00001 -0.00002 -3.13433 D87 -3.14049 0.00000 -0.00000 0.00000 0.00000 -3.14048 D88 0.00145 0.00000 0.00000 0.00000 0.00000 0.00145 D89 -0.00173 0.00000 -0.00000 0.00000 0.00000 -0.00173 D90 3.14020 0.00000 0.00000 0.00000 0.00000 3.14021 D91 -0.00065 0.00000 -0.00000 0.00001 0.00000 -0.00065 D92 -3.14018 -0.00000 -0.00000 -0.00000 -0.00001 -3.14019 D93 3.13541 0.00000 0.00001 0.00001 0.00002 3.13543 D94 -0.00412 -0.00000 0.00001 0.00000 0.00001 -0.00411 D95 -0.00030 -0.00000 0.00000 -0.00001 -0.00000 -0.00030 D96 -3.14049 -0.00000 0.00001 -0.00002 -0.00001 -3.14050 D97 3.13925 -0.00000 0.00001 0.00000 0.00001 3.13925 D98 -0.00095 -0.00000 0.00001 -0.00001 -0.00000 -0.00095 D99 0.00022 0.00000 -0.00000 0.00001 0.00000 0.00023 D100 -3.14136 0.00000 0.00000 0.00000 0.00001 -3.14135 D101 3.14041 0.00000 -0.00001 0.00002 0.00001 3.14042 D102 -0.00117 0.00000 0.00000 0.00002 0.00002 -0.00115 D103 0.00080 -0.00000 0.00000 -0.00001 -0.00000 0.00080 D104 -3.14114 -0.00000 0.00000 -0.00000 -0.00000 -3.14114 D105 -3.14080 -0.00000 -0.00000 -0.00000 -0.00001 -3.14081 D106 0.00045 -0.00000 -0.00001 0.00000 -0.00001 0.00044 Item Value Threshold Converged? Maximum Force 0.000020 0.000002 NO RMS Force 0.000003 0.000001 NO Maximum Displacement 0.001127 0.000006 NO RMS Displacement 0.000215 0.000004 NO Predicted change in Energy=-4.859831D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.177051 5.356962 7.775476 2 9 0 0.039232 7.367311 1.071685 3 9 0 2.830221 10.167876 4.825007 4 8 0 2.570034 5.935529 5.052593 5 1 0 1.620347 5.753293 5.048686 6 7 0 4.944741 6.169230 1.650214 7 7 0 4.797883 8.215381 2.635231 8 7 0 4.641636 7.222461 3.554069 9 7 0 1.773938 7.737779 8.787045 10 7 0 0.080813 9.098216 16.079129 11 6 0 4.979647 7.523316 1.520084 12 6 0 4.720354 6.019983 2.944827 13 6 0 4.280683 7.531508 4.916596 14 6 0 2.761353 7.335171 5.157456 15 6 0 1.973237 8.100017 4.048461 16 6 0 1.291524 7.382858 3.063496 17 6 0 0.697471 8.073623 2.015999 18 6 0 0.724155 9.467642 1.940380 19 6 0 1.426796 10.158026 2.906470 20 6 0 2.047076 9.487116 3.926073 21 6 0 2.372008 7.854535 6.484052 22 6 0 2.087777 7.135303 7.627252 23 6 0 1.806873 5.512482 9.416746 24 6 0 1.626878 6.853416 9.786948 25 6 0 1.295693 7.314852 11.137714 26 6 0 1.200690 6.420443 12.214212 27 6 0 0.888171 6.873196 13.484851 28 6 0 0.664140 8.241542 13.701708 29 6 0 0.757893 9.145261 12.631245 30 6 0 1.070991 8.681259 11.365641 31 6 0 0.343625 8.712172 15.007637 32 1 0 5.153481 8.020132 0.575429 33 1 0 4.611851 5.090692 3.484725 34 1 0 1.258396 6.300172 3.066996 35 1 0 0.161918 9.958451 1.147232 36 1 0 2.318960 8.932458 6.595725 37 1 0 1.725992 4.633868 10.042321 38 1 0 1.376263 5.359868 12.066728 39 1 0 0.817535 6.176797 14.313027 40 1 0 0.584541 10.202333 12.801364 41 1 0 1.146029 9.371743 10.532842 42 1 0 4.566511 8.563546 5.110775 43 1 0 4.820594 6.868178 5.596855 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.317964 0.000000 3 F 5.681266 5.451625 0.000000 4 O 2.811276 4.929766 4.246440 0.000000 5 H 2.811118 4.574005 4.582834 0.967022 0.000000 6 N 6.770430 5.082726 5.526271 4.155722 4.772233 7 N 6.439056 5.080222 3.532571 4.000584 4.688644 8 N 5.232069 5.231188 3.684017 2.862394 3.677027 9 N 2.618026 7.916643 4.766429 4.222323 4.235221 10 N 9.345686 15.106991 11.634375 11.738114 11.628815 11 C 7.188711 4.963174 4.747236 4.561351 5.183524 12 C 5.499379 5.218894 4.930791 3.012256 3.755981 13 C 4.162585 5.727147 3.010426 2.343494 3.202637 14 C 3.332979 4.909634 2.852978 1.416544 1.953475 15 C 4.632120 3.624697 2.369280 2.459564 2.575285 16 C 5.204918 2.352826 3.636871 2.772338 2.589322 17 C 6.537659 1.350513 4.101834 4.159188 3.928463 18 C 7.284020 2.373845 3.639631 5.056577 4.925558 19 C 6.878977 3.616609 2.377075 4.872609 4.901859 20 C 5.647386 4.083203 1.372892 3.762486 3.922217 21 C 2.818449 5.913793 2.883389 2.402264 2.653391 22 C 1.786739 6.872105 4.195270 2.881128 2.962675 23 C 1.689670 8.729547 6.618459 4.450530 4.378667 24 C 2.566725 8.873585 6.087243 4.913876 4.864302 25 C 3.989331 10.144279 7.095406 6.368294 6.294451 26 C 4.667617 11.242841 8.443872 7.307465 7.208742 27 C 6.046250 12.451970 9.466751 8.649328 8.541613 28 C 6.762390 12.675657 9.338013 9.151903 9.054308 29 C 6.320103 11.717552 8.141107 8.427467 8.351315 30 C 5.016334 10.428640 6.934321 7.045619 6.984175 31 C 8.180650 14.004002 10.582447 10.572112 10.467362 32 H 8.233608 5.179573 5.298043 5.573577 6.134462 33 H 4.940617 5.649301 5.545121 2.709423 3.440075 34 H 4.889106 2.570295 4.529941 2.407479 2.087386 35 H 8.316735 2.595143 4.548596 6.102030 5.918760 36 H 3.767774 6.177529 2.218803 3.380219 3.603953 37 H 2.421756 9.528336 7.685371 5.225334 5.118658 38 H 4.365330 11.256485 8.813254 7.138247 7.033297 39 H 6.727554 13.317516 10.488191 9.427890 9.308699 40 H 7.160533 12.079738 8.286527 9.065939 8.998380 41 H 4.978407 9.734282 6.004140 6.623329 6.587421 42 H 4.805448 6.183969 2.381227 3.300875 4.072009 43 H 3.744126 6.602100 3.930056 2.496212 3.432934 6 7 8 9 10 6 N 0.000000 7 N 2.275645 0.000000 8 N 2.196777 1.361825 0.000000 9 N 7.965468 6.871475 5.989431 0.000000 10 N 15.505816 14.274753 13.460933 7.608677 0.000000 11 C 1.360772 1.324970 2.083713 7.945520 15.441655 12 C 1.322363 2.218475 1.350305 6.764888 14.265720 13 C 3.600837 2.437172 1.443010 4.615917 12.028950 14 C 4.292708 3.359143 2.473664 3.782988 11.383171 15 C 4.278943 3.160562 2.852171 4.756587 12.219438 16 C 4.100762 3.629195 3.389637 5.754798 13.183891 17 C 4.669027 4.149328 4.318168 6.864302 14.113883 18 C 5.364426 4.318129 4.794945 7.139418 14.158199 19 C 5.464852 3.900214 4.401378 6.368616 13.283592 20 C 4.958262 3.294014 3.463927 5.173377 12.317232 21 C 5.729327 4.563825 3.759725 2.382246 9.942929 22 C 6.694812 5.781999 4.808390 1.344096 8.905907 23 C 8.402175 7.889281 6.732822 2.312911 7.760421 24 C 8.813782 7.940861 6.933523 1.342956 6.857186 25 C 10.229401 9.239508 8.289484 2.435822 5.392023 26 C 11.210668 10.388382 9.353151 3.716109 4.833444 27 C 12.530361 11.610408 10.622190 4.858135 3.511812 28 C 12.955945 11.813359 10.946853 5.063531 2.593510 29 C 12.123097 10.821576 10.058616 4.217965 3.514052 30 C 10.756661 9.504043 8.711961 2.834334 4.834385 31 C 14.354705 13.159166 12.323813 6.456857 1.168844 32 H 2.150483 2.099371 3.125790 8.884350 16.348057 33 H 2.153947 3.243444 2.133105 6.570801 13.971742 34 H 3.951399 4.047519 3.540363 5.920427 13.361563 35 H 6.122629 5.171519 5.774633 8.117681 14.956876 36 H 6.244056 4.727026 4.191728 2.554641 9.745344 37 H 9.118395 8.782297 7.569624 3.348475 7.686357 38 H 11.040510 10.431423 9.305766 4.070495 5.634963 39 H 13.318435 12.504797 11.466140 5.821328 3.492358 40 H 12.634294 11.182597 10.528633 4.858337 3.495220 41 H 10.177788 8.777555 8.095798 2.472228 5.654274 42 H 4.225078 2.510591 2.056085 4.689916 11.862216 43 H 4.009977 3.253720 2.080990 4.496179 11.718219 11 12 13 14 15 11 C 0.000000 12 C 2.087375 0.000000 13 C 3.467696 2.523072 0.000000 14 C 4.264587 3.234676 1.550782 0.000000 15 C 3.970362 3.618176 2.530053 1.560765 0.000000 16 C 4.000513 3.691664 3.520106 2.558777 1.396139 17 C 4.345780 4.611263 4.641849 3.830623 2.399829 18 C 4.697475 5.372604 5.025473 4.364309 2.806174 19 C 4.635355 5.288894 4.368510 3.849220 2.416225 20 C 4.271448 4.486677 3.129623 2.580187 1.394444 21 C 5.616980 4.626707 2.490844 1.476884 2.480198 22 C 6.768380 5.486301 3.509055 2.567790 3.708306 23 C 8.744554 7.115593 5.517929 4.730199 5.961669 24 C 8.945997 7.555053 5.587737 4.790753 5.882534 25 C 10.301154 8.973761 6.903579 6.157277 7.164709 26 C 11.395667 9.923201 7.998501 7.284930 8.372413 27 C 12.661694 11.247476 9.238913 8.547968 9.577470 28 C 12.943393 11.708915 9.526895 8.844437 9.742636 29 C 11.996325 10.922232 8.633079 7.946559 8.731196 30 C 10.656145 9.555646 7.294809 6.573496 7.395473 31 C 14.311540 13.111637 10.896031 10.235605 11.096572 32 H 1.081396 3.130853 4.454915 5.214060 4.709807 33 H 3.148452 1.080206 2.849125 3.355601 4.041797 34 H 4.211499 3.475426 3.751190 2.774909 2.171108 35 H 5.411046 6.286670 6.087889 5.451657 3.892529 36 H 5.901447 5.251501 2.937770 2.194461 2.702043 37 H 9.568893 7.827001 6.418397 5.677228 6.928324 38 H 11.353263 9.737956 8.017235 7.318356 8.494551 39 H 13.520196 12.020507 10.105521 9.431053 10.506938 40 H 12.400055 11.478167 9.108475 8.449169 9.108321 41 H 9.967102 9.032611 6.689898 5.970902 6.659486 42 H 3.761093 3.344355 1.088349 2.183959 2.840500 43 H 4.132139 2.786169 1.092823 2.156763 3.467332 16 17 18 19 20 16 C 0.000000 17 C 1.388275 0.000000 18 C 2.435082 1.396324 0.000000 19 C 2.782896 2.381090 1.379733 0.000000 20 C 2.396413 2.732724 2.386101 1.369109 0.000000 21 C 3.618028 4.776565 5.095340 4.358737 3.051910 22 C 4.639306 5.856582 6.296013 5.644425 4.385362 23 C 6.642866 7.909568 8.527111 8.006824 6.782543 24 C 6.752597 7.920881 8.319718 7.635539 6.439160 25 C 8.074505 9.172747 9.463198 8.709432 7.569086 26 C 9.201636 10.343587 10.726796 10.032683 8.877730 27 C 10.441604 11.533082 11.833549 11.089742 9.977268 28 C 10.691235 11.686963 11.825217 10.990529 9.951231 29 C 9.743338 10.669372 10.695778 9.800223 8.806751 30 C 8.405956 9.376809 9.464367 8.594476 7.546477 31 C 12.055210 13.012133 13.094607 12.235277 11.238476 32 H 4.638028 4.683389 4.855647 4.887998 4.798814 33 H 4.056603 5.135894 6.054493 6.013055 5.108953 34 H 1.083198 2.136436 3.404048 3.864863 3.393617 35 H 3.403198 2.143397 1.089076 2.175928 3.390861 36 H 3.991682 4.933631 4.949956 3.988556 2.740184 37 H 7.513302 8.792703 9.487386 9.029187 7.814448 38 H 9.228101 10.432755 10.947236 10.340948 9.151744 39 H 11.323922 12.443041 12.803155 12.096733 10.970816 40 H 10.162446 10.994010 10.886700 9.930774 9.023376 41 H 7.730973 8.626873 8.603347 7.671937 6.668927 42 H 4.038677 4.978668 5.062854 4.154412 2.933266 43 H 4.374601 5.592475 6.075182 5.438671 4.164463 21 22 23 24 25 21 C 0.000000 22 C 1.380213 0.000000 23 C 3.795429 2.432025 0.000000 24 C 3.530804 2.226247 1.402694 0.000000 25 C 4.806899 3.603190 2.543928 1.465324 0.000000 26 C 6.021905 4.726326 3.002943 2.502142 1.402798 27 C 7.223295 5.984917 4.386917 3.771018 2.422847 28 C 7.427055 6.336366 5.207159 4.263697 2.798514 29 C 6.485316 5.554140 4.962907 3.754693 2.422863 30 C 5.119183 4.171258 3.792211 2.478366 1.403393 31 C 8.803487 7.745881 6.605844 5.688349 4.223179 32 H 6.532675 7.740134 9.780439 9.932282 11.266846 33 H 4.653137 5.264211 6.575308 7.192723 8.632035 34 H 3.915666 4.709697 6.421885 6.752748 8.134337 35 H 6.147569 7.325965 9.531914 9.296884 10.396336 36 H 1.084990 2.085008 4.462805 3.871084 4.928832 37 H 4.842655 3.495801 1.081596 2.236388 2.927920 38 H 6.195252 4.833981 2.689074 2.736949 2.165992 39 H 8.156228 6.872543 5.039214 4.647392 3.406820 40 H 6.972490 6.199824 5.911381 4.624761 3.407494 41 H 4.494179 3.785632 4.071398 2.670121 2.149203 42 H 2.684107 3.810073 5.955332 5.782091 6.970042 43 H 2.784886 3.414989 5.050939 5.268482 6.582215 26 27 28 29 30 26 C 0.000000 27 C 1.384622 0.000000 28 C 2.411832 1.403420 0.000000 29 C 2.791884 2.430616 1.404062 0.000000 30 C 2.418302 2.791696 2.411656 1.383864 0.000000 31 C 3.713463 2.448926 1.424666 2.450801 3.714047 32 H 12.395356 13.644102 13.874524 12.881375 11.555627 33 H 9.466161 10.818764 11.397325 10.721537 9.356213 34 H 9.148189 10.440169 10.826780 9.990990 8.635520 35 H 11.665102 12.738254 12.681281 11.528184 10.337965 36 H 6.255249 7.331288 7.328764 6.237765 4.936864 37 H 2.860927 4.191366 5.247281 5.290785 4.308315 38 H 1.085079 2.130603 3.388853 3.876888 3.408277 39 H 2.147370 1.084360 2.158799 3.412291 3.876036 40 H 3.876477 3.412110 2.159087 1.084616 2.147463 41 H 3.397082 3.876028 3.398718 2.145982 1.084414 42 H 8.147421 9.301216 9.441203 8.449937 7.166301 43 H 7.556029 8.813879 9.211453 8.436426 7.115172 31 32 33 34 35 31 C 0.000000 32 H 15.228338 0.000000 33 H 12.810557 4.164011 0.000000 34 H 12.216114 4.933341 3.589289 0.000000 35 H 13.917509 5.385140 6.997204 4.274431 0.000000 36 H 8.643537 6.716459 5.449297 4.528317 5.949082 37 H 6.572508 10.622453 7.179062 7.186819 10.484280 38 H 4.577470 12.385247 9.175634 9.049488 11.910374 39 H 2.671179 14.523083 11.525129 11.255345 13.713822 40 H 2.673249 13.232940 11.364324 10.508989 11.664342 41 H 4.593765 10.818345 8.945126 8.073786 9.455283 42 H 10.761168 4.605344 3.834946 4.499279 6.087353 43 H 10.583306 5.162610 2.768416 4.405913 7.145082 36 37 38 39 40 36 H 0.000000 37 H 5.541526 0.000000 38 H 6.601814 2.178901 0.000000 39 H 8.330948 4.630859 2.454672 0.000000 40 H 6.567400 6.318467 4.961449 4.306315 0.000000 41 H 4.131540 4.798378 4.301274 4.960383 2.480189 42 H 2.718944 6.916001 8.296175 10.219239 8.814015 43 H 3.393695 5.859255 7.483159 9.616348 8.998092 41 42 43 41 H 0.000000 42 H 6.461555 0.000000 43 H 6.643359 1.781882 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): 0.3450521 0.0570239 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 2809.4657455912 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 : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ 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-127091.chk" B after Tr= 0.000225 -0.000115 0.000046 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= 36981363. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 733. Iteration 1 A*A^-1 deviation from orthogonality is 2.24D-15 for 3257 1785. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 733. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 1100 491. Error on total polarization charges = 0.00950 SCF Done: E(RM06L) = -1754.61657232 A.U. after 7 cycles NFock= 7 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 -0.000001658 -0.000001836 0.000000841 2 9 0.000002247 0.000000473 0.000000348 3 9 0.000005472 0.000002515 0.000004371 4 8 -0.000004527 -0.000001460 0.000000833 5 1 0.000001942 -0.000001045 -0.000000088 6 7 0.000003354 -0.000002904 0.000002030 7 7 0.000002581 -0.000003004 0.000002105 8 7 -0.000000202 -0.000000925 0.000004762 9 7 -0.000001319 -0.000000365 -0.000000876 10 7 -0.000002679 0.000003215 -0.000000056 11 6 0.000001136 -0.000003411 -0.000000751 12 6 -0.000000025 -0.000002499 -0.000003025 13 6 0.000005844 -0.000000174 -0.000000645 14 6 0.000001322 -0.000000405 0.000001039 15 6 0.000001532 -0.000001177 0.000001042 16 6 0.000000004 0.000000099 -0.000001207 17 6 0.000002085 -0.000002974 -0.000002481 18 6 0.000002175 0.000002462 -0.000001267 19 6 0.000004747 -0.000001677 0.000002364 20 6 -0.000003843 -0.000002273 -0.000008539 21 6 -0.000001659 0.000000448 0.000001108 22 6 0.000001284 0.000002754 -0.000000748 23 6 -0.000001587 0.000000928 0.000001789 24 6 -0.000001163 0.000000456 -0.000001816 25 6 -0.000001509 -0.000000078 0.000001502 26 6 -0.000002356 0.000000723 -0.000000645 27 6 -0.000002608 0.000000686 0.000000457 28 6 -0.000002402 0.000002786 0.000000955 29 6 -0.000001257 0.000002917 -0.000002018 30 6 -0.000001455 0.000003647 0.000000237 31 6 -0.000002107 0.000001496 -0.000003382 32 1 0.000002198 -0.000002838 0.000001851 33 1 -0.000000105 -0.000000285 0.000001118 34 1 0.000001237 0.000000110 0.000001345 35 1 0.000003135 -0.000001346 -0.000000904 36 1 0.000000446 -0.000000915 -0.000001052 37 1 -0.000002630 0.000001465 -0.000000060 38 1 -0.000002983 0.000002275 0.000000594 39 1 -0.000003231 0.000002646 -0.000000893 40 1 -0.000000753 0.000001264 -0.000001263 41 1 -0.000000524 0.000000538 -0.000000336 42 1 0.000000788 -0.000002001 0.000000581 43 1 -0.000000950 -0.000000312 0.000000783 ------------------------------------------------------------------- Cartesian Forces: Max 0.000008539 RMS 0.000002168 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000006707 RMS 0.000000876 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= -5.09D-09 DEPred=-4.86D-09 R= 1.05D+00 Trust test= 1.05D+00 RLast= 7.34D-04 DXMaxT set to 3.73D-01 ITU= 0 0 0 0 0 0 0 1 1 1 0 1 0 -1 1 0 Eigenvalues --- 0.00240 0.00585 0.00874 0.01019 0.01173 Eigenvalues --- 0.01250 0.01524 0.01584 0.01659 0.01788 Eigenvalues --- 0.01803 0.01827 0.02004 0.02041 0.02049 Eigenvalues --- 0.02072 0.02120 0.02127 0.02156 0.02170 Eigenvalues --- 0.02172 0.02187 0.02206 0.02210 0.02217 Eigenvalues --- 0.02238 0.02289 0.02299 0.02340 0.02441 Eigenvalues --- 0.02464 0.02479 0.02550 0.03587 0.04982 Eigenvalues --- 0.05239 0.05539 0.06387 0.07022 0.07470 Eigenvalues --- 0.08353 0.08535 0.09249 0.12665 0.13575 Eigenvalues --- 0.15511 0.15835 0.15939 0.15993 0.16000 Eigenvalues --- 0.16003 0.16006 0.16009 0.16060 0.16130 Eigenvalues --- 0.16354 0.17572 0.20489 0.22054 0.22512 Eigenvalues --- 0.22931 0.23011 0.23445 0.23640 0.23900 Eigenvalues --- 0.24018 0.24375 0.24591 0.24887 0.24954 Eigenvalues --- 0.25013 0.25109 0.25479 0.26085 0.26116 Eigenvalues --- 0.26336 0.29492 0.32248 0.33792 0.34103 Eigenvalues --- 0.34280 0.34647 0.34855 0.35024 0.35073 Eigenvalues --- 0.35141 0.35185 0.35288 0.35457 0.35627 Eigenvalues --- 0.35901 0.36176 0.37007 0.37915 0.39389 Eigenvalues --- 0.40273 0.41284 0.41468 0.41761 0.42300 Eigenvalues --- 0.43425 0.44320 0.44675 0.44925 0.45576 Eigenvalues --- 0.45707 0.46398 0.46661 0.46721 0.48700 Eigenvalues --- 0.48914 0.50825 0.51119 0.51493 0.52034 Eigenvalues --- 0.53142 0.54512 0.54834 0.54952 0.56149 Eigenvalues --- 0.58834 0.65575 1.22499 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 16 15 14 13 12 11 10 9 8 7 RFO step: Lambda=-5.49606536D-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: 1.20456 -0.20456 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00004986 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 3.37645 0.00000 0.00000 0.00001 0.00001 3.37646 R2 3.19301 0.00000 0.00000 -0.00000 0.00000 3.19301 R3 2.55210 -0.00000 -0.00000 -0.00000 -0.00000 2.55210 R4 2.59439 0.00001 0.00001 0.00001 0.00002 2.59441 R5 1.82741 -0.00000 -0.00000 -0.00000 -0.00000 1.82740 R6 2.67688 0.00000 -0.00000 0.00001 0.00000 2.67688 R7 2.57149 -0.00000 0.00000 -0.00000 -0.00000 2.57149 R8 2.49890 -0.00000 -0.00000 -0.00000 -0.00000 2.49890 R9 2.57348 -0.00000 -0.00000 -0.00000 -0.00000 2.57347 R10 2.50383 0.00000 -0.00000 0.00000 0.00000 2.50383 R11 2.55171 0.00000 0.00000 0.00000 0.00000 2.55171 R12 2.72689 -0.00000 -0.00000 0.00000 -0.00000 2.72689 R13 2.53997 -0.00000 -0.00000 -0.00000 -0.00000 2.53997 R14 2.53782 0.00000 -0.00000 0.00000 -0.00000 2.53782 R15 2.20880 0.00000 0.00000 0.00000 0.00000 2.20880 R16 2.04354 -0.00000 -0.00000 -0.00000 -0.00000 2.04354 R17 2.04129 -0.00000 -0.00000 -0.00000 -0.00000 2.04129 R18 2.93055 0.00000 -0.00000 0.00001 0.00001 2.93056 R19 2.05668 -0.00000 -0.00000 -0.00000 -0.00000 2.05668 R20 2.06514 -0.00000 -0.00000 -0.00000 -0.00000 2.06513 R21 2.94942 0.00000 0.00000 -0.00000 0.00000 2.94942 R22 2.79091 0.00000 0.00000 0.00000 0.00000 2.79091 R23 2.63832 -0.00000 -0.00000 -0.00000 -0.00000 2.63832 R24 2.63512 0.00000 -0.00000 0.00000 0.00000 2.63512 R25 2.62346 -0.00000 0.00000 -0.00000 0.00000 2.62346 R26 2.04695 -0.00000 -0.00000 0.00000 -0.00000 2.04695 R27 2.63867 0.00000 0.00000 0.00000 0.00000 2.63867 R28 2.60732 0.00000 -0.00000 0.00000 0.00000 2.60732 R29 2.05806 -0.00000 -0.00000 -0.00000 -0.00000 2.05805 R30 2.58724 -0.00000 -0.00000 -0.00000 -0.00001 2.58723 R31 2.60822 -0.00000 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-0.00000 1.78266 A4 1.77498 0.00000 -0.00000 0.00000 0.00000 1.77498 A5 1.91578 -0.00000 0.00000 -0.00001 -0.00000 1.91577 A6 2.10555 -0.00000 -0.00000 -0.00000 -0.00000 2.10554 A7 2.25406 0.00000 0.00000 0.00001 0.00001 2.25407 A8 1.95288 0.00000 -0.00000 0.00000 0.00000 1.95288 A9 2.02167 0.00000 -0.00000 0.00000 0.00000 2.02167 A10 2.14698 0.00000 0.00000 -0.00000 0.00000 2.14698 A11 2.11449 -0.00000 -0.00000 -0.00000 -0.00000 2.11449 A12 1.92955 0.00000 -0.00000 0.00001 0.00000 1.92955 A13 2.21863 -0.00000 0.00000 -0.00000 0.00000 2.21863 A14 2.13500 -0.00000 0.00000 -0.00001 -0.00000 2.13500 A15 1.94400 0.00000 -0.00001 0.00001 0.00000 1.94401 A16 1.88164 -0.00000 0.00000 -0.00000 0.00000 1.88164 A17 1.91153 -0.00000 0.00001 -0.00000 0.00000 1.91154 A18 1.92799 -0.00000 -0.00000 -0.00000 -0.00000 1.92798 A19 1.88652 -0.00000 -0.00000 -0.00001 -0.00001 1.88651 A20 1.91216 0.00000 0.00000 -0.00000 0.00000 1.91216 A21 1.81926 0.00000 -0.00000 0.00001 0.00000 1.81927 A22 1.94271 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-0.00411 D95 -0.00030 -0.00000 -0.00000 0.00000 -0.00000 -0.00030 D96 -3.14050 -0.00000 -0.00000 0.00000 -0.00000 -3.14050 D97 3.13925 -0.00000 0.00000 0.00000 0.00000 3.13925 D98 -0.00095 -0.00000 -0.00000 0.00000 -0.00000 -0.00095 D99 0.00023 0.00000 0.00000 0.00000 0.00000 0.00023 D100 -3.14135 0.00000 0.00000 0.00000 0.00000 -3.14135 D101 3.14042 0.00000 0.00000 0.00000 0.00000 3.14043 D102 -0.00115 0.00000 0.00000 0.00000 0.00000 -0.00115 D103 0.00080 -0.00000 -0.00000 -0.00000 -0.00000 0.00080 D104 -3.14114 -0.00000 -0.00000 -0.00000 -0.00000 -3.14114 D105 -3.14081 -0.00000 -0.00000 -0.00000 -0.00000 -3.14081 D106 0.00044 -0.00000 -0.00000 -0.00000 -0.00000 0.00044 Item Value Threshold Converged? Maximum Force 0.000007 0.000002 NO RMS Force 0.000001 0.000001 YES Maximum Displacement 0.000315 0.000006 NO RMS Displacement 0.000050 0.000004 NO Predicted change in Energy=-4.912363D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.177074 5.356962 7.775478 2 9 0 0.039181 7.367302 1.071682 3 9 0 2.830201 10.167871 4.824987 4 8 0 2.570005 5.935522 5.052594 5 1 0 1.620322 5.753271 5.048678 6 7 0 4.944835 6.169249 1.650238 7 7 0 4.797947 8.215391 2.635269 8 7 0 4.641636 7.222466 3.554089 9 7 0 1.773882 7.737776 8.787029 10 7 0 0.080857 9.098211 16.079138 11 6 0 4.979755 7.523335 1.520123 12 6 0 4.720358 6.019994 2.944832 13 6 0 4.280655 7.531515 4.916607 14 6 0 2.761317 7.335168 5.157447 15 6 0 1.973206 8.100009 4.048445 16 6 0 1.291481 7.382850 3.063490 17 6 0 0.697437 8.073611 2.015984 18 6 0 0.724139 9.467632 1.940352 19 6 0 1.426788 10.158016 2.906436 20 6 0 2.047056 9.487106 3.926043 21 6 0 2.371945 7.854536 6.484035 22 6 0 2.087742 7.135304 7.627240 23 6 0 1.806915 5.512487 9.416752 24 6 0 1.626872 6.853417 9.786941 25 6 0 1.295696 7.314851 11.137713 26 6 0 1.200657 6.420436 12.214202 27 6 0 0.888147 6.873188 13.484843 28 6 0 0.664163 8.241541 13.701712 29 6 0 0.757953 9.145268 12.631257 30 6 0 1.071040 8.681266 11.365652 31 6 0 0.343656 8.712168 15.007641 32 1 0 5.153647 8.020162 0.575486 33 1 0 4.611810 5.090700 3.484714 34 1 0 1.258342 6.300165 3.067011 35 1 0 0.161906 9.958434 1.147199 36 1 0 2.318860 8.932458 6.595692 37 1 0 1.726077 4.633877 10.042337 38 1 0 1.376189 5.359856 12.066711 39 1 0 0.817480 6.176784 14.313011 40 1 0 0.584640 10.202343 12.801385 41 1 0 1.146107 9.371752 10.532857 42 1 0 4.566473 8.563554 5.110788 43 1 0 4.820551 6.868191 5.596880 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.317987 0.000000 3 F 5.681269 5.451631 0.000000 4 O 2.811268 4.929778 4.246443 0.000000 5 H 2.811134 4.574013 4.582852 0.967020 0.000000 6 N 6.770441 5.082863 5.526273 4.155776 4.772297 7 N 6.439048 5.080346 3.532572 4.000624 4.688697 8 N 5.232045 5.231243 3.684004 2.862411 3.677046 9 N 2.618029 7.916629 4.766439 4.222314 4.235222 10 N 9.345685 15.107002 11.634387 11.738106 11.628827 11 C 7.188718 4.963337 4.747239 4.561403 5.183592 12 C 5.499368 5.218941 4.930777 3.012278 3.756000 13 C 4.162557 5.727173 3.010413 2.343504 3.202650 14 C 3.332976 4.909636 2.852978 1.416546 1.953484 15 C 4.632132 3.624697 2.369285 2.459570 2.575301 16 C 5.204934 2.352826 3.636877 2.772348 2.589331 17 C 6.537682 1.350511 4.101842 4.159199 3.928477 18 C 7.284046 2.373845 3.639637 5.056586 4.925577 19 C 6.878998 3.616609 2.377079 4.872616 4.901881 20 C 5.647402 4.083198 1.372902 3.762492 3.922236 21 C 2.818452 5.913776 2.883393 2.402262 2.653393 22 C 1.786744 6.872100 4.195275 2.881120 2.962680 23 C 1.689670 8.729571 6.618460 4.450522 4.378683 24 C 2.566726 8.873589 6.087248 4.913865 4.864308 25 C 3.989333 10.144286 7.095416 6.368287 6.294462 26 C 4.667616 11.242835 8.443884 7.307454 7.208742 27 C 6.046249 12.451966 9.466764 8.649318 8.541614 28 C 6.762391 12.675667 9.338025 9.151896 9.054320 29 C 6.320106 11.717575 8.141116 8.427463 8.351336 30 C 5.016339 10.428665 6.934330 7.045616 6.984198 31 C 8.180648 14.004011 10.582458 10.572103 10.467372 32 H 8.233621 5.179788 5.298049 5.573637 6.134544 33 H 4.940596 5.649298 5.545099 2.709417 3.440056 34 H 4.889107 2.570305 4.529942 2.407481 2.087374 35 H 8.316762 2.595136 4.548604 6.102038 5.918776 36 H 3.767780 6.177486 2.218808 3.380214 3.603947 37 H 2.421755 9.528372 7.685370 5.225326 5.118677 38 H 4.365329 11.256468 8.813269 7.138237 7.033289 39 H 6.727551 13.317503 10.488204 9.427878 9.308694 40 H 7.160537 12.079773 8.286534 9.065936 8.998407 41 H 4.978410 9.734318 6.004145 6.623326 6.587450 42 H 4.805417 6.183993 2.381208 3.300882 4.072021 43 H 3.744072 6.602123 3.930038 2.496213 3.432935 6 7 8 9 10 6 N 0.000000 7 N 2.275646 0.000000 8 N 2.196781 1.361824 0.000000 9 N 7.965488 6.871479 5.989425 0.000000 10 N 15.505813 14.274730 13.460905 7.608677 0.000000 11 C 1.360772 1.324971 2.083714 7.945535 15.441643 12 C 1.322361 2.218472 1.350308 6.764892 14.265707 13 C 3.600843 2.437166 1.443008 4.615910 12.028921 14 C 4.292741 3.359171 2.473672 3.782987 11.383169 15 C 4.278996 3.160623 2.852189 4.756587 12.219450 16 C 4.100866 3.629298 3.389683 5.754788 13.183898 17 C 4.669128 4.149433 4.318207 6.864297 14.113903 18 C 5.364491 4.318209 4.794966 7.139422 14.158233 19 C 5.464884 3.900261 4.401381 6.368627 13.283628 20 C 4.958285 3.294049 3.463927 5.173390 12.317260 21 C 5.729358 4.563847 3.759733 2.382245 9.942928 22 C 6.694833 5.782004 4.808381 1.344095 8.905907 23 C 8.402179 7.889263 6.732792 2.312910 7.760417 24 C 8.813791 7.940850 6.933502 1.342955 6.857186 25 C 10.229408 9.239496 8.289463 2.435825 5.392021 26 C 11.210678 10.388374 9.353136 3.716112 4.833442 27 C 12.530368 11.610396 10.622173 4.858138 3.511810 28 C 12.955947 11.813340 10.946828 5.063533 2.593508 29 C 12.123095 10.821552 10.058585 4.217965 3.514051 30 C 10.756663 9.504023 8.711933 2.834335 4.834382 31 C 14.354703 13.159144 12.323786 6.456857 1.168844 32 H 2.150482 2.099368 3.125788 8.884368 16.348046 33 H 2.153944 3.243439 2.133103 6.570798 13.971728 34 H 3.951533 4.047629 3.540418 5.920398 13.361549 35 H 6.122694 5.171599 5.774653 8.117684 14.956917 36 H 6.244083 4.727050 4.191742 2.554647 9.745352 37 H 9.118393 8.782271 7.569586 3.348474 7.686351 38 H 11.040528 10.431424 9.305761 4.070501 5.634958 39 H 13.318444 12.504787 11.466125 5.821330 3.492356 40 H 12.634288 11.182568 10.528597 4.858337 3.495221 41 H 10.177784 8.777528 8.095762 2.472224 5.654273 42 H 4.225076 2.510576 2.056084 4.689906 11.862179 43 H 4.009981 3.253705 2.080989 4.496156 11.718166 11 12 13 14 15 11 C 0.000000 12 C 2.087371 0.000000 13 C 3.467695 2.523080 0.000000 14 C 4.264621 3.234685 1.550788 0.000000 15 C 3.970428 3.618186 2.530061 1.560765 0.000000 16 C 4.000636 3.691701 3.520129 2.558779 1.396139 17 C 4.345909 4.611290 4.641867 3.830625 2.399829 18 C 4.697568 5.372611 5.025480 4.364309 2.806175 19 C 4.635405 5.288885 4.368507 3.849219 2.416226 20 C 4.271484 4.486668 3.129620 2.580187 1.394444 21 C 5.617009 4.626721 2.490853 1.476885 2.480191 22 C 6.768396 5.486304 3.509043 2.567786 3.708308 23 C 8.744551 7.115579 5.517896 4.730194 5.961682 24 C 8.945999 7.555046 5.587713 4.790748 5.882540 25 C 10.301155 8.973754 6.903556 6.157276 7.164720 26 C 11.395670 9.923199 7.998487 7.284929 8.372419 27 C 12.661693 11.247472 9.238895 8.547966 9.577477 28 C 12.943387 11.708905 9.526869 8.844435 9.742648 29 C 11.996315 10.922217 8.633044 7.946557 8.731212 30 C 10.656139 9.555632 7.294775 6.573495 7.395491 31 C 14.311530 13.111624 10.896003 10.235602 11.096583 32 H 1.081395 3.130848 4.454910 5.214099 4.709886 33 H 3.148446 1.080205 2.849132 3.355591 4.041777 34 H 4.211641 3.475482 3.751214 2.774903 2.171102 35 H 5.411142 6.286675 6.087895 5.451656 3.892529 36 H 5.901473 5.251516 2.937789 2.194459 2.702020 37 H 9.568883 7.826980 6.418355 5.677222 6.928340 38 H 11.353275 9.737963 8.017232 7.318358 8.494555 39 H 13.520197 12.020505 10.105508 9.431051 10.506942 40 H 12.400039 11.478146 9.108434 8.449166 9.108341 41 H 9.967090 9.032590 6.689853 5.970898 6.659507 42 H 3.761081 3.344361 1.088349 2.183963 2.840507 43 H 4.132131 2.786187 1.092821 2.156760 3.467333 16 17 18 19 20 16 C 0.000000 17 C 1.388275 0.000000 18 C 2.435083 1.396326 0.000000 19 C 2.782898 2.381093 1.379734 0.000000 20 C 2.396411 2.732721 2.386096 1.369105 0.000000 21 C 3.618013 4.776552 5.095331 4.358733 3.051911 22 C 4.639302 5.856583 6.296020 5.644434 4.385372 23 C 6.642881 7.909593 8.527141 8.006850 6.782563 24 C 6.752598 7.920890 8.319736 7.635559 6.439177 25 C 8.074510 9.172762 9.463223 8.709460 7.569110 26 C 9.201632 10.343591 10.726811 10.032704 8.877750 27 C 10.441602 11.533088 11.833567 11.089767 9.977290 28 C 10.691242 11.686982 11.825248 10.990562 9.951258 29 C 9.743353 10.669401 10.695817 9.800262 8.806781 30 C 8.405973 9.376839 9.464407 8.594514 7.546507 31 C 12.055215 13.012151 13.094638 12.235310 11.238502 32 H 4.638174 4.683556 4.855777 4.888070 4.798861 33 H 4.056596 5.135878 6.054467 6.013024 5.108926 34 H 1.083198 2.136442 3.404053 3.864864 3.393612 35 H 3.403196 2.143394 1.089075 2.175931 3.390857 36 H 3.991647 4.933594 4.949923 3.988533 2.740171 37 H 7.513324 8.792736 9.487424 9.029217 7.814468 38 H 9.228091 10.432750 10.947243 10.340964 9.151761 39 H 11.323913 12.443040 12.803167 12.096752 10.970834 40 H 10.162468 10.994048 10.886749 9.930820 9.023409 41 H 7.730997 8.626912 8.603395 7.671981 6.668959 42 H 4.038696 4.978684 5.062860 4.154407 2.933263 43 H 4.374618 5.592488 6.075186 5.438664 4.164456 21 22 23 24 25 21 C 0.000000 22 C 1.380211 0.000000 23 C 3.795429 2.432026 0.000000 24 C 3.530802 2.226246 1.402693 0.000000 25 C 4.806900 3.603192 2.543927 1.465327 0.000000 26 C 6.021908 4.726328 3.002940 2.502145 1.402797 27 C 7.223297 5.984919 4.386913 3.771019 2.422846 28 C 7.427055 6.336367 5.207158 4.263699 2.798514 29 C 6.485314 5.554141 4.962908 3.754694 2.422863 30 C 5.119182 4.171260 3.792213 2.478368 1.403395 31 C 8.803485 7.745880 6.605840 5.688348 4.223177 32 H 6.532706 7.740154 9.780442 9.932288 11.266849 33 H 4.653139 5.264203 6.575288 7.192711 8.632024 34 H 3.915639 4.709676 6.421883 6.752730 8.134323 35 H 6.147559 7.325971 9.531947 9.296903 10.396364 36 H 1.084989 2.085011 4.462810 3.871089 4.928841 37 H 4.842654 3.495802 1.081595 2.236387 2.927917 38 H 6.195259 4.833986 2.689071 2.736954 2.165992 39 H 8.156230 6.872544 5.039209 4.647393 3.406818 40 H 6.972486 6.199824 5.911382 4.624762 3.407494 41 H 4.494173 3.785629 4.071398 2.670119 2.149202 42 H 2.684114 3.810057 5.955291 5.782061 6.970011 43 H 2.784886 3.414960 5.050877 5.268436 6.582168 26 27 28 29 30 26 C 0.000000 27 C 1.384621 0.000000 28 C 2.411832 1.403421 0.000000 29 C 2.791886 2.430618 1.404063 0.000000 30 C 2.418303 2.791696 2.411655 1.383863 0.000000 31 C 3.713461 2.448924 1.424663 2.450800 3.714044 32 H 12.395361 13.644103 13.874519 12.881367 11.555623 33 H 9.466157 10.818757 11.397313 10.721519 9.356196 34 H 9.148164 10.440145 10.826766 9.990986 8.635518 35 H 11.665119 12.738275 12.681316 11.528231 10.338011 36 H 6.255261 7.331299 7.328773 6.237769 4.936869 37 H 2.860919 4.191359 5.247278 5.290786 4.308317 38 H 1.085078 2.130601 3.388852 3.876889 3.408279 39 H 2.147368 1.084359 2.158799 3.412292 3.876035 40 H 3.876478 3.412111 2.159087 1.084615 2.147461 41 H 3.397081 3.876027 3.398718 2.145982 1.084413 42 H 8.147402 9.301194 9.441169 8.449891 7.166256 43 H 7.555996 8.813841 9.211403 8.436364 7.115111 31 32 33 34 35 31 C 0.000000 32 H 15.228329 0.000000 33 H 12.810543 4.164006 0.000000 34 H 12.216099 4.933507 3.589294 0.000000 35 H 13.917545 5.385280 6.997175 4.274434 0.000000 36 H 8.643544 6.716486 5.449303 4.528272 5.949047 37 H 6.572503 10.622449 7.179036 7.186826 10.484323 38 H 4.577466 12.385260 9.175639 9.049457 11.910380 39 H 2.671178 14.523085 11.525126 11.255315 13.713835 40 H 2.673249 13.232927 11.364301 10.508992 11.664401 41 H 4.593764 10.818337 8.945100 8.073791 9.455339 42 H 10.761132 4.605325 3.834956 4.499298 6.087359 43 H 10.583254 5.162595 2.768445 4.405931 7.145085 36 37 38 39 40 36 H 0.000000 37 H 5.541530 0.000000 38 H 6.601830 2.178889 0.000000 39 H 8.330960 4.630850 2.454668 0.000000 40 H 6.567401 6.318468 4.961449 4.306315 0.000000 41 H 4.131538 4.798378 4.301273 4.960381 2.480190 42 H 2.718968 6.915951 8.296171 10.219223 8.813960 43 H 3.393711 5.859182 7.483142 9.616318 8.998022 41 42 43 41 H 0.000000 42 H 6.461495 0.000000 43 H 6.643284 1.781880 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): 0.3450472 0.0570239 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 2809.4618412875 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 : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ 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-127091.chk" B after Tr= 0.000036 -0.000022 0.000010 Rot= 1.000000 0.000000 -0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36981363. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 3447. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 3394 688. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 562. Iteration 1 A^-1*A deviation from orthogonality is 2.65D-15 for 1742 562. Error on total polarization charges = 0.00950 SCF Done: E(RM06L) = -1754.61657232 A.U. after 6 cycles NFock= 6 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 -0.000001109 -0.000000295 0.000001375 2 9 0.000002177 -0.000000079 -0.000000285 3 9 0.000002796 -0.000000019 0.000000834 4 8 -0.000000205 -0.000000564 -0.000000553 5 1 0.000000171 0.000000072 0.000000257 6 7 -0.000000963 -0.000001787 0.000001205 7 7 0.000001971 -0.000002669 0.000000375 8 7 -0.000001129 -0.000001955 0.000001817 9 7 -0.000000047 -0.000000021 -0.000000796 10 7 -0.000002761 0.000002937 -0.000000871 11 6 0.000003561 -0.000001710 0.000000113 12 6 0.000003088 -0.000002586 0.000001385 13 6 0.000001003 -0.000001995 0.000000778 14 6 0.000000265 0.000000005 0.000000763 15 6 0.000002209 -0.000001542 0.000000659 16 6 0.000001467 0.000000282 -0.000000861 17 6 0.000001721 -0.000001168 -0.000001406 18 6 0.000002551 0.000000257 -0.000000702 19 6 0.000003331 -0.000000822 -0.000000078 20 6 0.000000242 -0.000000804 -0.000002473 21 6 -0.000000041 -0.000000165 -0.000000632 22 6 -0.000000481 0.000001338 0.000000167 23 6 -0.000001968 0.000000626 0.000000144 24 6 -0.000001542 0.000000783 0.000000724 25 6 -0.000001729 0.000001239 0.000000047 26 6 -0.000002182 0.000001213 -0.000000616 27 6 -0.000002777 0.000002081 0.000000277 28 6 -0.000002244 0.000001827 -0.000000634 29 6 -0.000001352 0.000002266 -0.000001062 30 6 -0.000001099 0.000001337 -0.000000757 31 6 -0.000002086 0.000002362 -0.000001066 32 1 0.000002340 -0.000002691 0.000000993 33 1 -0.000000138 -0.000001491 0.000001693 34 1 0.000000767 -0.000000417 0.000000334 35 1 0.000003029 -0.000000598 -0.000001211 36 1 0.000000487 -0.000000172 -0.000000365 37 1 -0.000002608 0.000000995 0.000000267 38 1 -0.000002901 0.000001722 0.000000386 39 1 -0.000003303 0.000002244 -0.000000283 40 1 -0.000000926 0.000001788 -0.000001121 41 1 -0.000000505 0.000001144 -0.000000639 42 1 0.000000765 -0.000001743 0.000000314 43 1 0.000000159 -0.000001222 0.000001507 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003561 RMS 0.000001497 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000001608 RMS 0.000000330 Search for a local minimum. Step number 17 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 DE= -4.99D-10 DEPred=-4.91D-10 R= 1.02D+00 Trust test= 1.02D+00 RLast= 2.36D-04 DXMaxT set to 3.73D-01 ITU= 0 0 0 0 0 0 0 0 1 1 1 0 1 0 -1 1 0 Eigenvalues --- 0.00234 0.00581 0.00794 0.00995 0.01128 Eigenvalues --- 0.01217 0.01522 0.01571 0.01613 0.01795 Eigenvalues --- 0.01806 0.01828 0.02000 0.02041 0.02049 Eigenvalues --- 0.02073 0.02120 0.02127 0.02168 0.02170 Eigenvalues --- 0.02172 0.02185 0.02206 0.02211 0.02222 Eigenvalues --- 0.02241 0.02272 0.02294 0.02371 0.02440 Eigenvalues --- 0.02466 0.02474 0.03246 0.03599 0.04993 Eigenvalues --- 0.05265 0.05548 0.06487 0.07012 0.07503 Eigenvalues --- 0.08500 0.08549 0.09179 0.12647 0.13481 Eigenvalues --- 0.15135 0.15822 0.15853 0.15985 0.16000 Eigenvalues --- 0.16005 0.16007 0.16025 0.16036 0.16169 Eigenvalues --- 0.16417 0.17446 0.20421 0.22054 0.22650 Eigenvalues --- 0.22878 0.23049 0.23346 0.23637 0.23878 Eigenvalues --- 0.24026 0.24197 0.24678 0.24953 0.24967 Eigenvalues --- 0.25014 0.25129 0.25569 0.25955 0.26087 Eigenvalues --- 0.26518 0.30331 0.32271 0.33559 0.34147 Eigenvalues --- 0.34326 0.34728 0.34853 0.35028 0.35078 Eigenvalues --- 0.35143 0.35181 0.35282 0.35462 0.35636 Eigenvalues --- 0.35819 0.36168 0.37236 0.37695 0.39660 Eigenvalues --- 0.40274 0.41207 0.41505 0.41896 0.42286 Eigenvalues --- 0.43269 0.43766 0.44490 0.44843 0.45312 Eigenvalues --- 0.45713 0.46410 0.46648 0.46729 0.48696 Eigenvalues --- 0.48943 0.50730 0.51050 0.51239 0.52259 Eigenvalues --- 0.53187 0.54588 0.54888 0.55015 0.56137 Eigenvalues --- 0.58963 0.65881 1.22440 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 17 16 15 14 13 12 11 10 9 8 RFO step: Lambda=-1.17658796D-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= 2.33943752D-03 Quartic linear search produced a step of -0.04839. Iteration 1 RMS(Cart)= 0.00002353 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 3.37646 0.00000 -0.00000 0.00001 0.00000 3.37646 R2 3.19301 -0.00000 -0.00000 0.00000 0.00000 3.19301 R3 2.55210 -0.00000 0.00000 -0.00000 -0.00000 2.55209 R4 2.59441 0.00000 -0.00000 0.00001 0.00001 2.59442 R5 1.82740 -0.00000 0.00000 -0.00000 -0.00000 1.82740 R6 2.67688 -0.00000 -0.00000 -0.00000 -0.00000 2.67688 R7 2.57149 0.00000 0.00000 -0.00000 -0.00000 2.57149 R8 2.49890 0.00000 0.00000 -0.00000 -0.00000 2.49890 R9 2.57347 0.00000 0.00000 -0.00000 0.00000 2.57347 R10 2.50383 -0.00000 -0.00000 0.00000 0.00000 2.50383 R11 2.55171 -0.00000 -0.00000 0.00000 0.00000 2.55171 R12 2.72689 -0.00000 0.00000 -0.00000 -0.00000 2.72689 R13 2.53997 -0.00000 0.00000 -0.00000 -0.00000 2.53997 R14 2.53782 0.00000 0.00000 0.00000 0.00000 2.53782 R15 2.20880 0.00000 -0.00000 0.00000 0.00000 2.20880 R16 2.04354 -0.00000 0.00000 -0.00000 -0.00000 2.04354 R17 2.04129 -0.00000 0.00000 -0.00000 -0.00000 2.04129 R18 2.93056 -0.00000 -0.00000 0.00000 0.00000 2.93057 R19 2.05668 -0.00000 0.00000 -0.00000 -0.00000 2.05668 R20 2.06513 0.00000 0.00000 -0.00000 -0.00000 2.06513 R21 2.94942 -0.00000 -0.00000 -0.00000 -0.00000 2.94942 R22 2.79091 0.00000 -0.00000 0.00000 0.00000 2.79091 R23 2.63832 -0.00000 0.00000 -0.00000 -0.00000 2.63832 R24 2.63512 0.00000 -0.00000 0.00000 0.00000 2.63512 R25 2.62346 -0.00000 -0.00000 -0.00000 -0.00000 2.62346 R26 2.04695 0.00000 0.00000 -0.00000 -0.00000 2.04695 R27 2.63867 0.00000 -0.00000 0.00000 0.00000 2.63867 R28 2.60732 0.00000 -0.00000 0.00000 0.00000 2.60732 R29 2.05805 -0.00000 0.00000 -0.00000 -0.00000 2.05805 R30 2.58723 -0.00000 0.00000 -0.00000 -0.00000 2.58723 R31 2.60822 0.00000 0.00000 0.00000 0.00000 2.60822 R32 2.05033 -0.00000 0.00000 -0.00000 -0.00000 2.05033 R33 2.65071 -0.00000 0.00000 -0.00000 -0.00000 2.65071 R34 2.04392 -0.00000 0.00000 -0.00000 -0.00000 2.04392 R35 2.76907 0.00000 -0.00000 0.00000 0.00000 2.76907 R36 2.65090 0.00000 0.00000 -0.00000 -0.00000 2.65090 R37 2.65203 -0.00000 -0.00000 0.00000 0.00000 2.65203 R38 2.61656 0.00000 0.00000 0.00000 0.00000 2.61656 R39 2.05050 -0.00000 0.00000 -0.00000 -0.00000 2.05050 R40 2.65208 -0.00000 -0.00000 0.00000 0.00000 2.65208 R41 2.04914 -0.00000 0.00000 -0.00000 -0.00000 2.04914 R42 2.65329 0.00000 -0.00000 0.00000 0.00000 2.65329 R43 2.69222 -0.00000 0.00000 -0.00000 -0.00000 2.69222 R44 2.61512 -0.00000 0.00000 -0.00000 -0.00000 2.61512 R45 2.04963 -0.00000 0.00000 -0.00000 -0.00000 2.04962 R46 2.04924 -0.00000 0.00000 -0.00000 -0.00000 2.04924 A1 1.54882 0.00000 0.00000 0.00000 0.00000 1.54882 A2 1.89563 -0.00000 -0.00000 0.00000 0.00000 1.89563 A3 1.78266 0.00000 0.00000 0.00000 0.00000 1.78266 A4 1.77498 0.00000 -0.00000 0.00000 0.00000 1.77499 A5 1.91577 -0.00000 0.00000 -0.00000 -0.00000 1.91577 A6 2.10554 0.00000 0.00000 -0.00000 -0.00000 2.10554 A7 2.25407 0.00000 -0.00000 0.00001 0.00001 2.25408 A8 1.95288 0.00000 -0.00000 0.00000 0.00000 1.95288 A9 2.02167 -0.00000 -0.00000 -0.00000 -0.00000 2.02167 A10 2.14698 0.00000 -0.00000 0.00000 0.00000 2.14698 A11 2.11449 0.00000 0.00000 -0.00000 -0.00000 2.11449 A12 1.92955 -0.00000 -0.00000 0.00000 0.00000 1.92955 A13 2.21863 0.00000 -0.00000 0.00000 0.00000 2.21863 A14 2.13500 -0.00000 0.00000 -0.00000 -0.00000 2.13499 A15 1.94401 -0.00000 -0.00000 -0.00000 -0.00000 1.94400 A16 1.88164 0.00000 -0.00000 -0.00000 -0.00000 1.88164 A17 1.91154 0.00000 -0.00000 0.00001 0.00001 1.91154 A18 1.92798 0.00000 0.00000 -0.00000 -0.00000 1.92798 A19 1.88651 0.00000 0.00000 -0.00000 -0.00000 1.88651 A20 1.91216 -0.00000 -0.00000 0.00000 0.00000 1.91216 A21 1.81927 -0.00000 -0.00000 -0.00000 -0.00000 1.81927 A22 1.94272 -0.00000 -0.00000 -0.00000 -0.00000 1.94272 A23 1.95881 0.00000 0.00000 0.00000 0.00000 1.95881 A24 1.89897 -0.00000 -0.00000 -0.00000 -0.00000 1.89897 A25 1.93186 0.00000 -0.00000 0.00000 0.00000 1.93186 A26 1.91005 0.00000 0.00000 -0.00000 -0.00000 1.91005 A27 2.08993 0.00000 -0.00000 -0.00000 -0.00000 2.08993 A28 2.12127 0.00000 -0.00000 0.00000 0.00000 2.12127 A29 2.06565 -0.00000 0.00000 -0.00000 -0.00000 2.06565 A30 2.07792 0.00000 -0.00000 0.00000 0.00000 2.07793 A31 2.12478 -0.00000 0.00000 -0.00001 -0.00001 2.12477 A32 2.07910 0.00000 -0.00000 0.00001 0.00000 2.07910 A33 2.06681 0.00000 -0.00000 0.00000 0.00000 2.06681 A34 2.08700 0.00000 0.00000 -0.00000 0.00000 2.08700 A35 2.12873 -0.00000 0.00000 -0.00000 -0.00000 2.12873 A36 2.06163 0.00000 -0.00000 -0.00000 -0.00000 2.06163 A37 2.07087 -0.00000 0.00000 -0.00000 -0.00000 2.07087 A38 2.14999 0.00000 -0.00000 0.00000 0.00000 2.14999 A39 2.10246 0.00000 0.00000 -0.00000 -0.00000 2.10246 A40 2.05554 -0.00000 0.00000 -0.00000 -0.00000 2.05554 A41 2.09795 -0.00000 0.00000 -0.00000 -0.00000 2.09794 A42 2.12802 0.00000 -0.00000 0.00000 0.00000 2.12802 A43 2.23321 0.00000 0.00000 0.00000 0.00000 2.23322 A44 2.04284 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0.00000 2.10085 A63 2.09181 0.00000 -0.00000 0.00000 0.00000 2.09181 A64 2.09335 0.00000 -0.00000 0.00000 0.00000 2.09335 A65 2.09398 -0.00000 0.00000 -0.00000 -0.00000 2.09398 A66 2.09585 0.00000 -0.00000 0.00000 0.00000 2.09585 A67 2.09041 -0.00000 0.00000 -0.00000 -0.00000 2.09041 A68 2.09099 0.00000 -0.00000 0.00000 0.00000 2.09099 A69 2.10178 0.00000 -0.00000 0.00000 0.00000 2.10178 A70 2.10740 0.00000 -0.00000 0.00000 0.00000 2.10740 A71 2.07618 -0.00000 0.00000 -0.00000 -0.00000 2.07618 A72 2.09961 -0.00000 -0.00000 0.00000 0.00000 2.09961 A73 3.14150 0.00000 0.00000 -0.00000 -0.00000 3.14150 A74 3.14176 -0.00000 -0.00000 0.00000 0.00000 3.14176 D1 -0.01459 0.00000 0.00000 0.00001 0.00001 -0.01458 D2 3.06972 0.00000 0.00000 0.00001 0.00001 3.06972 D3 0.00533 -0.00000 -0.00000 -0.00001 -0.00001 0.00532 D4 3.13743 -0.00000 -0.00000 -0.00001 -0.00001 3.13743 D5 -2.98183 0.00000 0.00000 -0.00001 -0.00001 -2.98184 D6 -0.93766 -0.00000 -0.00000 -0.00001 -0.00001 -0.93767 D7 1.20992 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-0.00000 0.00000 0.00000 0.05771 D62 -3.12277 -0.00000 0.00000 -0.00000 -0.00000 -3.12278 D63 -3.12033 -0.00000 0.00000 -0.00001 -0.00001 -3.12034 D64 0.06007 -0.00000 0.00000 -0.00001 -0.00001 0.06006 D65 0.06058 0.00000 -0.00000 0.00000 0.00000 0.06059 D66 -3.04220 0.00000 -0.00000 0.00000 0.00000 -3.04220 D67 -0.02954 -0.00000 0.00000 -0.00000 -0.00000 -0.02955 D68 3.07136 -0.00000 0.00000 -0.00000 -0.00000 3.07135 D69 3.05329 0.00000 -0.00000 0.00001 0.00001 3.05330 D70 -0.02460 0.00000 -0.00000 0.00001 0.00000 -0.02460 D71 0.03435 -0.00000 0.00000 -0.00001 -0.00001 0.03434 D72 3.11365 -0.00000 0.00000 -0.00001 -0.00001 3.11364 D73 -3.08257 0.00000 0.00000 -0.00000 -0.00000 -3.08257 D74 -0.00326 -0.00000 -0.00000 -0.00000 -0.00000 -0.00327 D75 0.00488 0.00000 0.00000 0.00001 0.00001 0.00489 D76 3.14007 0.00000 -0.00000 0.00001 0.00001 3.14008 D77 -3.12633 0.00000 -0.00000 0.00001 0.00001 -3.12632 D78 0.00886 0.00000 -0.00000 0.00001 0.00001 0.00887 D79 -3.08633 0.00000 0.00000 0.00000 0.00001 -3.08632 D80 0.05236 0.00000 0.00000 0.00000 0.00000 0.05236 D81 0.06199 0.00000 0.00000 0.00000 0.00001 0.06200 D82 -3.08251 0.00000 0.00000 0.00000 0.00001 -3.08250 D83 3.14035 -0.00000 -0.00000 -0.00000 -0.00000 3.14035 D84 0.00436 0.00000 0.00000 0.00000 0.00000 0.00437 D85 0.00165 0.00000 0.00000 0.00000 0.00000 0.00165 D86 -3.13433 0.00000 0.00000 0.00000 0.00000 -3.13433 D87 -3.14048 0.00000 -0.00000 0.00000 0.00000 -3.14048 D88 0.00145 0.00000 0.00000 0.00000 0.00000 0.00145 D89 -0.00173 -0.00000 -0.00000 -0.00000 -0.00000 -0.00173 D90 3.14021 -0.00000 -0.00000 -0.00000 -0.00000 3.14021 D91 -0.00065 -0.00000 0.00000 -0.00000 -0.00000 -0.00065 D92 -3.14019 -0.00000 0.00000 -0.00000 -0.00000 -3.14019 D93 3.13543 -0.00000 -0.00000 -0.00000 -0.00000 3.13543 D94 -0.00411 -0.00000 -0.00000 -0.00000 -0.00000 -0.00411 D95 -0.00030 -0.00000 0.00000 -0.00000 -0.00000 -0.00030 D96 -3.14050 0.00000 0.00000 0.00000 0.00000 -3.14050 D97 3.13925 0.00000 -0.00000 0.00000 -0.00000 3.13925 D98 -0.00095 0.00000 0.00000 0.00000 0.00000 -0.00095 D99 0.00023 -0.00000 -0.00000 0.00000 0.00000 0.00023 D100 -3.14135 -0.00000 -0.00000 0.00000 0.00000 -3.14135 D101 3.14043 -0.00000 -0.00000 -0.00000 -0.00000 3.14043 D102 -0.00115 -0.00000 -0.00000 0.00000 -0.00000 -0.00115 D103 0.00080 0.00000 0.00000 0.00000 0.00000 0.00080 D104 -3.14114 0.00000 0.00000 -0.00000 -0.00000 -3.14114 D105 -3.14081 0.00000 0.00000 -0.00000 0.00000 -3.14081 D106 0.00044 0.00000 0.00000 -0.00000 -0.00000 0.00044 Item Value Threshold Converged? Maximum Force 0.000002 0.000002 NO RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000099 0.000006 NO RMS Displacement 0.000024 0.000004 NO Predicted change in Energy=-1.374324D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.177098 5.356959 7.775491 2 9 0 0.039201 7.367316 1.071655 3 9 0 2.830193 10.167872 4.824996 4 8 0 2.569983 5.935520 5.052584 5 1 0 1.620301 5.753269 5.048668 6 7 0 4.944808 6.169251 1.650237 7 7 0 4.797972 8.215387 2.635287 8 7 0 4.641622 7.222458 3.554097 9 7 0 1.773868 7.737772 8.787029 10 7 0 0.080866 9.098211 16.079145 11 6 0 4.979782 7.523337 1.520136 12 6 0 4.720337 6.019989 2.944830 13 6 0 4.280639 7.531507 4.916613 14 6 0 2.761299 7.335164 5.157444 15 6 0 1.973202 8.100011 4.048436 16 6 0 1.291484 7.382856 3.063472 17 6 0 0.697456 8.073620 2.015960 18 6 0 0.724164 9.467641 1.940330 19 6 0 1.426808 10.158022 2.906423 20 6 0 2.047056 9.487108 3.926035 21 6 0 2.371915 7.854531 6.484030 22 6 0 2.087732 7.135300 7.627241 23 6 0 1.806932 5.512486 9.416763 24 6 0 1.626874 6.853415 9.786947 25 6 0 1.295699 7.314849 11.137720 26 6 0 1.200684 6.420438 12.214214 27 6 0 0.888176 6.873192 13.484855 28 6 0 0.664169 8.241542 13.701718 29 6 0 0.757935 9.145265 12.631258 30 6 0 1.071020 8.681262 11.365654 31 6 0 0.343664 8.712169 15.007647 32 1 0 5.153689 8.020169 0.575505 33 1 0 4.611758 5.090695 3.484704 34 1 0 1.258341 6.300172 3.066999 35 1 0 0.161940 9.958445 1.147171 36 1 0 2.318811 8.932452 6.595679 37 1 0 1.726103 4.633878 10.042351 38 1 0 1.376235 5.359861 12.066729 39 1 0 0.817528 6.176791 14.313027 40 1 0 0.584605 10.202338 12.801381 41 1 0 1.146069 9.371744 10.532854 42 1 0 4.566455 8.563546 5.110792 43 1 0 4.820528 6.868185 5.596892 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.318030 0.000000 3 F 5.681271 5.451634 0.000000 4 O 2.811284 4.929776 4.246446 0.000000 5 H 2.811165 4.574020 4.582858 0.967020 0.000000 6 N 6.770434 5.082825 5.526270 4.155766 4.772287 7 N 6.439044 5.080361 3.532587 4.000631 4.688712 8 N 5.232030 5.231232 3.684009 2.862405 3.677042 9 N 2.618028 7.916647 4.766437 4.222321 4.235231 10 N 9.345684 15.107034 11.634382 11.738116 11.628840 11 C 7.188720 4.963348 4.747250 4.561411 5.183607 12 C 5.499360 5.218918 4.930780 3.012272 3.755994 13 C 4.162539 5.727169 3.010416 2.343503 3.202650 14 C 3.332980 4.909636 2.852981 1.416546 1.953484 15 C 4.632154 3.624697 2.369288 2.459569 2.575306 16 C 5.204968 2.352826 3.636880 2.772346 2.589339 17 C 6.537721 1.350510 4.101845 4.159196 3.928485 18 C 7.284081 2.373845 3.639639 5.056585 4.925585 19 C 6.879024 3.616610 2.377080 4.872615 4.901888 20 C 5.647420 4.083196 1.372906 3.762491 3.922242 21 C 2.818456 5.913775 2.883393 2.402264 2.653392 22 C 1.786746 6.872118 4.195273 2.881128 2.962691 23 C 1.689670 8.729610 6.618460 4.450536 4.378706 24 C 2.566726 8.873618 6.087245 4.913876 4.864324 25 C 3.989333 10.144318 7.095414 6.368299 6.294478 26 C 4.667615 11.242875 8.443880 7.307467 7.208762 27 C 6.046249 12.452006 9.466759 8.649330 8.541633 28 C 6.762392 12.675699 9.338020 9.151907 9.054334 29 C 6.320107 11.717597 8.141112 8.427472 8.351346 30 C 5.016340 10.428687 6.934328 7.045626 6.984208 31 C 8.180648 14.004042 10.582452 10.572113 10.467386 32 H 8.233625 5.179804 5.298059 5.573646 6.134562 33 H 4.940578 5.649255 5.545094 2.709394 3.440029 34 H 4.889138 2.570310 4.529942 2.407472 2.087374 35 H 8.316800 2.595133 4.548607 6.102035 5.918783 36 H 3.767784 6.177469 2.218805 3.380212 3.603938 37 H 2.421755 9.528416 7.685369 5.225341 5.118701 38 H 4.365330 11.256517 8.813266 7.138252 7.033314 39 H 6.727550 13.317548 10.488198 9.427891 9.308715 40 H 7.160538 12.079789 8.286531 9.065943 8.998414 41 H 4.978410 9.734330 6.004144 6.623332 6.587454 42 H 4.805398 6.183982 2.381207 3.300880 4.072019 43 H 3.744038 6.602121 3.930037 2.496215 3.432935 6 7 8 9 10 6 N 0.000000 7 N 2.275644 0.000000 8 N 2.196782 1.361824 0.000000 9 N 7.965483 6.871481 5.989420 0.000000 10 N 15.505809 14.274725 13.460898 7.608679 0.000000 11 C 1.360772 1.324971 2.083716 7.945539 15.441642 12 C 1.322361 2.218471 1.350309 6.764891 14.265706 13 C 3.600844 2.437165 1.443007 4.615904 12.028914 14 C 4.292735 3.359182 2.473670 3.782988 11.383172 15 C 4.278977 3.160637 2.852181 4.756597 12.219463 16 C 4.100835 3.629312 3.389670 5.754803 13.183921 17 C 4.669088 4.149445 4.318193 6.864316 14.113934 18 C 5.364454 4.318219 4.794952 7.139441 14.158262 19 C 5.464854 3.900268 4.401369 6.368641 13.283650 20 C 4.958266 3.294062 3.463921 5.173400 12.317273 21 C 5.729355 4.563857 3.759734 2.382246 9.942931 22 C 6.694827 5.782006 4.808373 1.344095 8.905909 23 C 8.402175 7.889259 6.732781 2.312910 7.760416 24 C 8.813786 7.940848 6.933493 1.342955 6.857186 25 C 10.229405 9.239494 8.289456 2.435827 5.392020 26 C 11.210673 10.388367 9.353124 3.716114 4.833441 27 C 12.530363 11.610389 10.622162 4.858140 3.511808 28 C 12.955944 11.813336 10.946821 5.063535 2.593507 29 C 12.123093 10.821553 10.058582 4.217968 3.514052 30 C 10.756661 9.504026 8.711930 2.834338 4.834382 31 C 14.354699 13.159140 12.323778 6.456859 1.168845 32 H 2.150483 2.099368 3.125790 8.884372 16.348044 33 H 2.153944 3.243437 2.133101 6.570790 13.971725 34 H 3.951506 4.047642 3.540405 5.920406 13.361565 35 H 6.122654 5.171608 5.774639 8.117704 14.956951 36 H 6.244081 4.727064 4.191749 2.554650 9.745357 37 H 9.118389 8.782265 7.569574 3.348472 7.686348 38 H 11.040522 10.431414 9.305747 4.070503 5.634956 39 H 13.318437 12.504776 11.466111 5.821332 3.492354 40 H 12.634287 11.182572 10.528597 4.858339 3.495222 41 H 10.177783 8.777535 8.095763 2.472226 5.654274 42 H 4.225073 2.510566 2.056081 4.689900 11.862172 43 H 4.009993 3.253701 2.080993 4.496142 11.718149 11 12 13 14 15 11 C 0.000000 12 C 2.087371 0.000000 13 C 3.467696 2.523083 0.000000 14 C 4.264632 3.234683 1.550789 0.000000 15 C 3.970438 3.618175 2.530058 1.560764 0.000000 16 C 4.000645 3.691681 3.520124 2.558778 1.396139 17 C 4.345914 4.611266 4.641861 3.830625 2.399830 18 C 4.697570 5.372590 5.025474 4.364309 2.806175 19 C 4.635405 5.288868 4.368501 3.849219 2.416226 20 C 4.271490 4.486659 3.129619 2.580188 1.394444 21 C 5.617019 4.626723 2.490858 1.476886 2.480191 22 C 6.768400 5.486301 3.509035 2.567788 3.708318 23 C 8.744553 7.115575 5.517883 4.730198 5.961700 24 C 8.946001 7.555043 5.587704 4.790751 5.882554 25 C 10.301157 8.973753 6.903549 6.157280 7.164735 26 C 11.395669 9.923195 7.998474 7.284933 8.372435 27 C 12.661691 11.247469 9.238884 8.547970 9.577493 28 C 12.943387 11.708904 9.526861 8.844439 9.742661 29 C 11.996318 10.922218 8.633042 7.946560 8.731223 30 C 10.656144 9.555635 7.294773 6.573499 7.395502 31 C 14.311529 13.111623 10.895996 10.235605 11.096596 32 H 1.081395 3.130849 4.454910 5.214108 4.709896 33 H 3.148447 1.080204 2.849134 3.355577 4.041751 34 H 4.211655 3.475463 3.751206 2.774897 2.171098 35 H 5.411141 6.286651 6.087889 5.451656 3.892529 36 H 5.901484 5.251521 2.937803 2.194458 2.702009 37 H 9.568884 7.826976 6.418341 5.677226 6.928358 38 H 11.353272 9.737958 8.017217 7.318363 8.494575 39 H 13.520192 12.020500 10.105494 9.431054 10.506959 40 H 12.400045 11.478150 9.108435 8.449169 9.108349 41 H 9.967098 9.032594 6.689856 5.970901 6.659514 42 H 3.761075 3.344361 1.088348 2.183962 2.840498 43 H 4.132133 2.786200 1.092821 2.156760 3.467331 16 17 18 19 20 16 C 0.000000 17 C 1.388275 0.000000 18 C 2.435083 1.396327 0.000000 19 C 2.782898 2.381094 1.379734 0.000000 20 C 2.396410 2.732720 2.386094 1.369103 0.000000 21 C 3.618013 4.776553 5.095332 4.358735 3.051914 22 C 4.639318 5.856602 6.296037 5.644448 4.385382 23 C 6.642912 7.909629 8.527174 8.006874 6.782579 24 C 6.752622 7.920918 8.319763 7.635579 6.439190 25 C 8.074535 9.172792 9.463252 8.709481 7.569124 26 C 9.201661 10.343628 10.726845 10.032729 8.877765 27 C 10.441630 11.533125 11.833602 11.089791 9.977305 28 C 10.691265 11.687012 11.825277 10.990583 9.951271 29 C 9.743371 10.669425 10.695840 9.800280 8.806792 30 C 8.405990 9.376862 9.464429 8.594533 7.546519 31 C 12.055237 13.012181 13.094667 12.235331 11.238514 32 H 4.638186 4.683565 4.855781 4.888071 4.798867 33 H 4.056557 5.135836 6.054431 6.012996 5.108905 34 H 1.083197 2.136444 3.404055 3.864864 3.393608 35 H 3.403195 2.143393 1.089075 2.175933 3.390856 36 H 3.991633 4.933580 4.949909 3.988522 2.740163 37 H 7.513356 8.792775 9.487460 9.029242 7.814485 38 H 9.228126 10.432793 10.947283 10.340992 9.151779 39 H 11.323944 12.443080 12.803204 12.096778 10.970850 40 H 10.162482 10.994066 10.886767 9.930835 9.023419 41 H 7.731008 8.626927 8.603410 7.671995 6.668969 42 H 4.038686 4.978672 5.062847 4.154394 2.933255 43 H 4.374615 5.592484 6.075181 5.438657 4.164453 21 22 23 24 25 21 C 0.000000 22 C 1.380212 0.000000 23 C 3.795432 2.432029 0.000000 24 C 3.530804 2.226248 1.402693 0.000000 25 C 4.806904 3.603195 2.543926 1.465328 0.000000 26 C 6.021911 4.726331 3.002939 2.502146 1.402797 27 C 7.223300 5.984922 4.386913 3.771020 2.422846 28 C 7.427059 6.336370 5.207157 4.263699 2.798514 29 C 6.485317 5.554143 4.962907 3.754695 2.422863 30 C 5.119185 4.171263 3.792213 2.478369 1.403395 31 C 8.803488 7.745882 6.605839 5.688348 4.223176 32 H 6.532715 7.740159 9.780445 9.932290 11.266851 33 H 4.653132 5.264192 6.575278 7.192703 8.632019 34 H 3.915633 4.709685 6.421909 6.752747 8.134341 35 H 6.147560 7.325989 9.531983 9.296932 10.396396 36 H 1.084988 2.085011 4.462813 3.871093 4.928846 37 H 4.842657 3.495804 1.081594 2.236386 2.927915 38 H 6.195263 4.833991 2.689072 2.736956 2.165992 39 H 8.156233 6.872547 5.039208 4.647394 3.406817 40 H 6.972489 6.199826 5.911381 4.624762 3.407494 41 H 4.494175 3.785631 4.071396 2.670118 2.149201 42 H 2.684118 3.810048 5.955277 5.782050 6.970003 43 H 2.784888 3.414944 5.050851 5.268416 6.582150 26 27 28 29 30 26 C 0.000000 27 C 1.384622 0.000000 28 C 2.411832 1.403421 0.000000 29 C 2.791887 2.430619 1.404063 0.000000 30 C 2.418304 2.791696 2.411655 1.383862 0.000000 31 C 3.713460 2.448923 1.424663 2.450800 3.714044 32 H 12.395359 13.644101 13.874519 12.881369 11.555628 33 H 9.466149 10.818751 11.397310 10.721517 9.356193 34 H 9.148188 10.440168 10.826782 9.990996 8.635528 35 H 11.665158 12.738314 12.681350 11.528257 10.338036 36 H 6.255266 7.331304 7.328778 6.237774 4.936875 37 H 2.860917 4.191358 5.247276 5.290784 4.308315 38 H 1.085078 2.130600 3.388851 3.876889 3.408279 39 H 2.147368 1.084359 2.158799 3.412292 3.876035 40 H 3.876478 3.412112 2.159087 1.084615 2.147460 41 H 3.397081 3.876027 3.398718 2.145982 1.084413 42 H 8.147388 9.301181 9.441162 8.449889 7.166255 43 H 7.555971 8.813818 9.211386 8.436353 7.115101 31 32 33 34 35 31 C 0.000000 32 H 15.228327 0.000000 33 H 12.810539 4.164006 0.000000 34 H 12.216114 4.933525 3.589250 0.000000 35 H 13.917579 5.385282 6.997137 4.274434 0.000000 36 H 8.643549 6.716494 5.449300 4.528254 5.949032 37 H 6.572500 10.622452 7.179026 7.186854 10.484361 38 H 4.577463 12.385258 9.175631 9.049487 11.910424 39 H 2.671176 14.523080 11.525119 11.255341 13.713878 40 H 2.673250 13.232930 11.364300 10.508997 11.664422 41 H 4.593764 10.818344 8.945098 8.073794 9.455357 42 H 10.761124 4.605315 3.834958 4.499286 6.087346 43 H 10.583237 5.162596 2.768464 4.405926 7.145080 36 37 38 39 40 36 H 0.000000 37 H 5.541533 0.000000 38 H 6.601836 2.178890 0.000000 39 H 8.330965 4.630849 2.454666 0.000000 40 H 6.567406 6.318465 4.961449 4.306315 0.000000 41 H 4.131543 4.798375 4.301273 4.960380 2.480191 42 H 2.718987 6.915936 8.296153 10.219207 8.813963 43 H 3.393725 5.859155 7.483113 9.616291 8.998016 41 42 43 41 H 0.000000 42 H 6.461500 0.000000 43 H 6.643280 1.781880 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): 0.3450480 0.0570238 0.0542928 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 2809.4609683430 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 : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ 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-127091.chk" B after Tr= -0.000004 0.000005 -0.000003 Rot= 1.000000 -0.000000 0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36981363. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 3027. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 2897 227. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 2671. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2897 227. Error on total polarization charges = 0.00950 SCF Done: E(RM06L) = -1754.61657232 A.U. after 5 cycles NFock= 5 Conv=0.62D-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 -0.000002012 0.000000264 0.000000588 2 9 0.000002250 -0.000000270 -0.000000719 3 9 0.000001562 -0.000001266 -0.000000740 4 8 0.000000846 -0.000000917 0.000000169 5 1 -0.000000588 0.000000115 0.000000536 6 7 0.000004063 -0.000002342 0.000001632 7 7 0.000002618 -0.000001931 0.000000487 8 7 0.000001950 -0.000002368 0.000000332 9 7 -0.000000317 0.000000553 -0.000000611 10 7 -0.000002685 0.000002810 -0.000001237 11 6 -0.000000615 -0.000001773 0.000001092 12 6 -0.000001537 -0.000001874 0.000001466 13 6 -0.000000095 -0.000001896 0.000001275 14 6 -0.000000130 0.000000283 0.000000040 15 6 0.000002085 -0.000001365 0.000000361 16 6 0.000001700 0.000000190 -0.000000369 17 6 0.000001461 -0.000000152 -0.000000601 18 6 0.000002798 -0.000000724 -0.000000669 19 6 0.000002420 -0.000000586 -0.000001226 20 6 0.000002272 -0.000000091 0.000000246 21 6 0.000000712 -0.000000683 -0.000000829 22 6 -0.000000329 0.000000311 0.000000951 23 6 -0.000001104 0.000000720 -0.000000502 24 6 -0.000001950 0.000000977 0.000001026 25 6 -0.000001712 0.000001671 -0.000000657 26 6 -0.000002243 0.000001577 -0.000000454 27 6 -0.000002824 0.000002561 -0.000000104 28 6 -0.000002101 0.000001713 -0.000001207 29 6 -0.000001376 0.000001810 -0.000000545 30 6 -0.000001003 0.000000648 -0.000000947 31 6 -0.000002265 0.000002723 -0.000000267 32 1 0.000002608 -0.000002675 0.000000749 33 1 -0.000000129 -0.000002034 0.000001692 34 1 0.000000571 -0.000000567 -0.000000201 35 1 0.000003027 -0.000000207 -0.000001340 36 1 0.000000513 0.000000171 -0.000000072 37 1 -0.000002463 0.000000637 0.000000551 38 1 -0.000002828 0.000001269 0.000000163 39 1 -0.000003306 0.000002041 -0.000000050 40 1 -0.000000982 0.000002060 -0.000001069 41 1 -0.000000493 0.000001428 -0.000000837 42 1 0.000001063 -0.000001254 0.000000560 43 1 0.000000567 -0.000001556 0.000001338 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004063 RMS 0.000001476 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000001358 RMS 0.000000267 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= -3.14D-11 DEPred=-1.37D-10 R= 2.28D-01 Trust test= 2.28D-01 RLast= 1.21D-04 DXMaxT set to 3.73D-01 ITU= 0 0 0 0 0 0 0 0 0 1 1 1 0 1 0 -1 1 0 Eigenvalues --- 0.00215 0.00542 0.00687 0.00965 0.01136 Eigenvalues --- 0.01257 0.01533 0.01580 0.01626 0.01795 Eigenvalues --- 0.01807 0.01828 0.01991 0.02041 0.02049 Eigenvalues --- 0.02079 0.02120 0.02127 0.02159 0.02170 Eigenvalues --- 0.02172 0.02191 0.02206 0.02212 0.02226 Eigenvalues --- 0.02236 0.02257 0.02322 0.02412 0.02433 Eigenvalues --- 0.02465 0.02471 0.03574 0.04565 0.05177 Eigenvalues --- 0.05526 0.06178 0.06542 0.07019 0.07514 Eigenvalues --- 0.08487 0.08543 0.09214 0.12654 0.13441 Eigenvalues --- 0.14928 0.15820 0.15857 0.15984 0.16001 Eigenvalues --- 0.16005 0.16008 0.16030 0.16036 0.16197 Eigenvalues --- 0.16513 0.17366 0.20352 0.22007 0.22234 Eigenvalues --- 0.22851 0.23052 0.23315 0.23650 0.23859 Eigenvalues --- 0.24019 0.24145 0.24688 0.24956 0.24989 Eigenvalues --- 0.25035 0.25151 0.25704 0.26086 0.26171 Eigenvalues --- 0.26595 0.30589 0.32275 0.33876 0.34173 Eigenvalues --- 0.34354 0.34680 0.34852 0.35028 0.35079 Eigenvalues --- 0.35143 0.35181 0.35280 0.35463 0.35634 Eigenvalues --- 0.35867 0.36214 0.37353 0.38055 0.39658 Eigenvalues --- 0.40129 0.41395 0.41713 0.41910 0.42300 Eigenvalues --- 0.43438 0.43660 0.44663 0.45148 0.45305 Eigenvalues --- 0.45828 0.46436 0.46655 0.46762 0.48672 Eigenvalues --- 0.49075 0.50681 0.51151 0.51259 0.52166 Eigenvalues --- 0.53168 0.54466 0.54953 0.55039 0.56200 Eigenvalues --- 0.59293 0.65710 1.22463 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 18 17 16 15 14 13 12 11 10 9 RFO step: Lambda=-8.04167323D-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= 2.14882423D-03 Quartic linear search produced a step of -0.44905. Iteration 1 RMS(Cart)= 0.00001627 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 3.37646 -0.00000 -0.00000 0.00000 -0.00000 3.37646 R2 3.19301 -0.00000 -0.00000 -0.00000 -0.00000 3.19301 R3 2.55209 -0.00000 0.00000 -0.00000 -0.00000 2.55209 R4 2.59442 -0.00000 -0.00000 0.00000 -0.00000 2.59442 R5 1.82740 0.00000 0.00000 -0.00000 0.00000 1.82740 R6 2.67688 0.00000 0.00000 -0.00000 -0.00000 2.67688 R7 2.57149 0.00000 0.00000 0.00000 0.00000 2.57149 R8 2.49890 0.00000 0.00000 0.00000 0.00000 2.49890 R9 2.57347 0.00000 -0.00000 0.00000 0.00000 2.57347 R10 2.50383 -0.00000 -0.00000 -0.00000 -0.00000 2.50383 R11 2.55171 -0.00000 -0.00000 -0.00000 -0.00000 2.55171 R12 2.72689 0.00000 0.00000 -0.00000 0.00000 2.72689 R13 2.53997 -0.00000 0.00000 -0.00000 -0.00000 2.53997 R14 2.53782 0.00000 -0.00000 0.00000 0.00000 2.53782 R15 2.20880 -0.00000 -0.00000 0.00000 -0.00000 2.20880 R16 2.04354 0.00000 0.00000 -0.00000 0.00000 2.04354 R17 2.04129 0.00000 0.00000 -0.00000 0.00000 2.04129 R18 2.93057 -0.00000 -0.00000 -0.00000 -0.00000 2.93056 R19 2.05668 0.00000 0.00000 -0.00000 0.00000 2.05668 R20 2.06513 0.00000 0.00000 0.00000 0.00000 2.06513 R21 2.94942 -0.00000 0.00000 -0.00000 -0.00000 2.94942 R22 2.79091 -0.00000 -0.00000 -0.00000 -0.00000 2.79091 R23 2.63832 0.00000 0.00000 -0.00000 -0.00000 2.63832 R24 2.63512 0.00000 -0.00000 0.00000 0.00000 2.63512 R25 2.62346 0.00000 0.00000 -0.00000 -0.00000 2.62346 R26 2.04695 0.00000 0.00000 -0.00000 0.00000 2.04695 R27 2.63867 -0.00000 -0.00000 0.00000 -0.00000 2.63867 R28 2.60732 -0.00000 -0.00000 0.00000 -0.00000 2.60732 R29 2.05805 0.00000 0.00000 -0.00000 0.00000 2.05805 R30 2.58723 0.00000 0.00000 -0.00000 0.00000 2.58723 R31 2.60822 0.00000 -0.00000 0.00000 0.00000 2.60822 R32 2.05033 0.00000 0.00000 -0.00000 0.00000 2.05033 R33 2.65071 0.00000 0.00000 -0.00000 0.00000 2.65071 R34 2.04392 0.00000 0.00000 -0.00000 0.00000 2.04392 R35 2.76907 -0.00000 -0.00000 -0.00000 -0.00000 2.76907 R36 2.65090 -0.00000 0.00000 -0.00000 0.00000 2.65090 R37 2.65203 -0.00000 -0.00000 -0.00000 -0.00000 2.65203 R38 2.61656 0.00000 -0.00000 0.00000 0.00000 2.61656 R39 2.05050 0.00000 0.00000 -0.00000 0.00000 2.05050 R40 2.65208 -0.00000 -0.00000 -0.00000 -0.00000 2.65208 R41 2.04914 0.00000 0.00000 -0.00000 0.00000 2.04914 R42 2.65329 -0.00000 -0.00000 0.00000 -0.00000 2.65329 R43 2.69222 0.00000 0.00000 0.00000 0.00000 2.69222 R44 2.61512 0.00000 0.00000 0.00000 0.00000 2.61512 R45 2.04962 0.00000 0.00000 -0.00000 0.00000 2.04962 R46 2.04924 0.00000 0.00000 -0.00000 0.00000 2.04924 A1 1.54882 -0.00000 -0.00000 0.00000 0.00000 1.54882 A2 1.89563 -0.00000 -0.00000 -0.00000 -0.00000 1.89563 A3 1.78266 0.00000 -0.00000 0.00000 0.00000 1.78266 A4 1.77499 -0.00000 -0.00000 0.00000 0.00000 1.77499 A5 1.91577 0.00000 0.00000 -0.00000 0.00000 1.91577 A6 2.10554 -0.00000 0.00000 -0.00000 0.00000 2.10554 A7 2.25408 -0.00000 -0.00000 0.00000 -0.00000 2.25408 A8 1.95288 -0.00000 -0.00000 0.00000 0.00000 1.95288 A9 2.02167 -0.00000 0.00000 -0.00000 -0.00000 2.02167 A10 2.14698 -0.00000 -0.00000 0.00000 -0.00000 2.14698 A11 2.11449 0.00000 0.00000 0.00000 0.00000 2.11449 A12 1.92955 -0.00000 -0.00000 -0.00000 -0.00000 1.92955 A13 2.21863 0.00000 -0.00000 0.00000 0.00000 2.21863 A14 2.13499 0.00000 0.00000 -0.00000 -0.00000 2.13499 A15 1.94400 -0.00000 0.00000 -0.00000 -0.00000 1.94400 A16 1.88164 0.00000 0.00000 -0.00000 -0.00000 1.88164 A17 1.91154 0.00000 -0.00000 0.00000 0.00000 1.91154 A18 1.92798 0.00000 0.00000 -0.00000 -0.00000 1.92798 A19 1.88651 0.00000 0.00000 0.00000 0.00000 1.88651 A20 1.91216 -0.00000 -0.00000 0.00000 -0.00000 1.91216 A21 1.81927 -0.00000 0.00000 -0.00000 -0.00000 1.81926 A22 1.94272 0.00000 0.00000 -0.00000 0.00000 1.94272 A23 1.95881 -0.00000 -0.00000 0.00000 0.00000 1.95881 A24 1.89897 -0.00000 0.00000 -0.00000 -0.00000 1.89897 A25 1.93186 0.00000 -0.00000 0.00000 0.00000 1.93186 A26 1.91005 0.00000 0.00000 0.00000 0.00000 1.91005 A27 2.08993 0.00000 0.00000 0.00000 0.00000 2.08993 A28 2.12127 -0.00000 -0.00000 0.00000 0.00000 2.12127 A29 2.06565 -0.00000 0.00000 -0.00000 -0.00000 2.06564 A30 2.07793 0.00000 -0.00000 0.00000 0.00000 2.07793 A31 2.12477 0.00000 0.00000 -0.00000 0.00000 2.12477 A32 2.07910 -0.00000 -0.00000 0.00000 -0.00000 2.07910 A33 2.06681 -0.00000 -0.00000 0.00000 -0.00000 2.06681 A34 2.08700 0.00000 -0.00000 0.00000 0.00000 2.08700 A35 2.12873 0.00000 0.00000 -0.00000 -0.00000 2.12873 A36 2.06163 -0.00000 0.00000 -0.00000 -0.00000 2.06163 A37 2.07087 0.00000 0.00000 -0.00000 0.00000 2.07087 A38 2.14999 0.00000 -0.00000 0.00000 0.00000 2.14999 A39 2.10246 0.00000 0.00000 0.00000 0.00000 2.10246 A40 2.05554 -0.00000 0.00000 -0.00000 -0.00000 2.05554 A41 2.09794 0.00000 0.00000 -0.00000 0.00000 2.09794 A42 2.12802 0.00000 -0.00000 0.00000 -0.00000 2.12802 A43 2.23322 -0.00000 -0.00000 0.00000 -0.00000 2.23322 A44 2.04284 0.00000 0.00000 -0.00000 0.00000 2.04284 A45 2.00688 -0.00000 -0.00000 0.00000 -0.00000 2.00688 A46 1.96732 0.00000 0.00000 -0.00000 0.00000 1.96732 A47 2.18594 -0.00000 -0.00000 -0.00000 -0.00000 2.18594 A48 2.12847 0.00000 -0.00000 0.00000 0.00000 2.12847 A49 1.95246 0.00000 -0.00000 0.00000 0.00000 1.95246 A50 2.09836 -0.00000 0.00000 0.00000 0.00000 2.09836 A51 2.23232 -0.00000 0.00000 -0.00000 -0.00000 2.23232 A52 2.00311 -0.00000 0.00000 -0.00000 -0.00000 2.00311 A53 2.09871 -0.00000 -0.00000 0.00000 0.00000 2.09871 A54 2.18135 0.00000 0.00000 -0.00000 0.00000 2.18135 A55 2.11991 -0.00000 -0.00000 -0.00000 -0.00000 2.11991 A56 2.08576 -0.00000 0.00000 -0.00000 0.00000 2.08576 A57 2.07751 0.00000 -0.00000 0.00000 0.00000 2.07751 A58 2.10717 -0.00000 0.00000 -0.00000 -0.00000 2.10717 A59 2.10358 0.00000 -0.00000 0.00000 -0.00000 2.10358 A60 2.07242 0.00000 0.00000 -0.00000 0.00000 2.07242 A61 2.09053 0.00000 0.00000 -0.00000 -0.00000 2.09053 A62 2.10085 -0.00000 -0.00000 0.00000 -0.00000 2.10085 A63 2.09181 -0.00000 -0.00000 0.00000 0.00000 2.09181 A64 2.09335 -0.00000 -0.00000 0.00000 0.00000 2.09335 A65 2.09398 -0.00000 0.00000 -0.00000 -0.00000 2.09398 A66 2.09585 0.00000 -0.00000 0.00000 0.00000 2.09585 A67 2.09041 -0.00000 0.00000 -0.00000 -0.00000 2.09041 A68 2.09099 -0.00000 -0.00000 -0.00000 -0.00000 2.09099 A69 2.10178 0.00000 -0.00000 0.00000 0.00000 2.10178 A70 2.10740 -0.00000 -0.00000 0.00000 -0.00000 2.10740 A71 2.07618 0.00000 0.00000 0.00000 0.00000 2.07618 A72 2.09961 -0.00000 -0.00000 -0.00000 -0.00000 2.09961 A73 3.14150 0.00000 0.00000 -0.00000 0.00000 3.14150 A74 3.14176 -0.00000 -0.00000 -0.00000 -0.00000 3.14176 D1 -0.01458 -0.00000 -0.00000 -0.00000 -0.00001 -0.01458 D2 3.06972 -0.00000 -0.00000 0.00000 -0.00000 3.06972 D3 0.00532 0.00000 0.00000 0.00000 0.00001 0.00532 D4 3.13743 0.00000 0.00000 -0.00000 -0.00000 3.13743 D5 -2.98184 -0.00000 0.00000 -0.00001 -0.00000 -2.98184 D6 -0.93767 -0.00000 0.00001 -0.00001 -0.00001 -0.93767 D7 1.20991 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0.00000 -0.00001 -0.00001 -2.25973 D44 1.00467 -0.00000 -0.00000 -0.00000 -0.00000 1.00467 D45 0.20856 -0.00000 -0.00001 0.00001 -0.00001 0.20855 D46 -2.95816 -0.00000 -0.00001 0.00001 -0.00001 -2.95816 D47 -1.81598 -0.00000 -0.00001 0.00001 -0.00001 -1.81598 D48 1.30049 -0.00000 -0.00001 0.00001 -0.00000 1.30049 D49 2.37441 0.00000 -0.00001 0.00001 -0.00001 2.37441 D50 -0.79230 0.00000 -0.00001 0.00001 -0.00000 -0.79231 D51 -3.04027 -0.00000 -0.00000 -0.00000 -0.00000 -3.04027 D52 0.04422 0.00000 -0.00000 0.00000 0.00000 0.04422 D53 -0.01759 -0.00000 -0.00000 -0.00000 -0.00000 -0.01759 D54 3.06691 0.00000 -0.00000 0.00000 0.00000 3.06691 D55 -0.01045 0.00000 0.00000 0.00000 0.00000 -0.01044 D56 3.06893 0.00000 0.00000 -0.00000 0.00000 3.06893 D57 -3.03089 0.00000 0.00000 0.00000 0.00000 -3.03089 D58 0.04849 -0.00000 0.00000 0.00000 0.00000 0.04849 D59 -3.13947 -0.00000 -0.00000 0.00000 -0.00000 -3.13947 D60 -0.03677 0.00000 -0.00000 0.00000 0.00000 -0.03676 D61 0.05771 -0.00000 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-0.00000 0.00003 0.00003 -3.08630 D80 0.05236 0.00000 -0.00000 0.00003 0.00003 0.05239 D81 0.06200 0.00000 -0.00000 0.00003 0.00003 0.06203 D82 -3.08250 0.00000 -0.00000 0.00003 0.00003 -3.08247 D83 3.14035 -0.00000 0.00000 -0.00000 -0.00000 3.14035 D84 0.00437 -0.00000 -0.00000 0.00000 0.00000 0.00437 D85 0.00165 0.00000 -0.00000 0.00000 0.00000 0.00165 D86 -3.13433 -0.00000 -0.00000 0.00000 0.00000 -3.13433 D87 -3.14048 0.00000 -0.00000 0.00000 0.00000 -3.14048 D88 0.00145 0.00000 -0.00000 0.00000 0.00000 0.00145 D89 -0.00173 0.00000 0.00000 -0.00000 -0.00000 -0.00173 D90 3.14021 -0.00000 0.00000 -0.00000 -0.00000 3.14021 D91 -0.00065 -0.00000 0.00000 -0.00000 -0.00000 -0.00065 D92 -3.14019 0.00000 0.00000 0.00000 0.00000 -3.14019 D93 3.13543 -0.00000 0.00000 -0.00000 -0.00000 3.13543 D94 -0.00411 0.00000 0.00000 -0.00000 -0.00000 -0.00411 D95 -0.00030 0.00000 0.00000 0.00000 0.00000 -0.00030 D96 -3.14050 0.00000 -0.00000 0.00000 0.00000 -3.14050 D97 3.13925 0.00000 0.00000 -0.00000 -0.00000 3.13925 D98 -0.00095 0.00000 -0.00000 0.00000 0.00000 -0.00095 D99 0.00023 -0.00000 -0.00000 -0.00000 -0.00000 0.00023 D100 -3.14135 -0.00000 -0.00000 -0.00000 -0.00000 -3.14135 D101 3.14043 -0.00000 0.00000 -0.00000 -0.00000 3.14042 D102 -0.00115 -0.00000 0.00000 -0.00000 -0.00000 -0.00115 D103 0.00080 0.00000 -0.00000 0.00000 0.00000 0.00080 D104 -3.14114 0.00000 0.00000 0.00000 0.00000 -3.14114 D105 -3.14081 0.00000 -0.00000 0.00000 0.00000 -3.14081 D106 0.00044 0.00000 0.00000 0.00000 0.00000 0.00044 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000089 0.000006 NO RMS Displacement 0.000016 0.000004 NO Predicted change in Energy=-7.047276D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.177075 5.356962 7.775485 2 9 0 0.039218 7.367321 1.071648 3 9 0 2.830200 10.167874 4.824998 4 8 0 2.569984 5.935524 5.052586 5 1 0 1.620301 5.753276 5.048675 6 7 0 4.944806 6.169239 1.650241 7 7 0 4.797962 8.215379 2.635282 8 7 0 4.641620 7.222453 3.554096 9 7 0 1.773871 7.737775 8.787031 10 7 0 0.080871 9.098205 16.079149 11 6 0 4.979761 7.523326 1.520132 12 6 0 4.720329 6.019982 2.944834 13 6 0 4.280642 7.531506 4.916613 14 6 0 2.761302 7.335168 5.157446 15 6 0 1.973208 8.100015 4.048437 16 6 0 1.291495 7.382861 3.063469 17 6 0 0.697468 8.073626 2.015957 18 6 0 0.724175 9.467647 1.940329 19 6 0 1.426816 10.158026 2.906423 20 6 0 2.047063 9.487112 3.926037 21 6 0 2.371920 7.854535 6.484032 22 6 0 2.087730 7.135304 7.627241 23 6 0 1.806918 5.512488 9.416759 24 6 0 1.626869 6.853417 9.786946 25 6 0 1.295696 7.314850 11.137720 26 6 0 1.200708 6.420440 12.214218 27 6 0 0.888201 6.873193 13.484861 28 6 0 0.664170 8.241539 13.701720 29 6 0 0.757910 9.145260 12.631256 30 6 0 1.070993 8.681259 11.365651 31 6 0 0.343667 8.712164 15.007651 32 1 0 5.153665 8.020154 0.575498 33 1 0 4.611753 5.090690 3.484713 34 1 0 1.258350 6.300177 3.066994 35 1 0 0.161953 9.958451 1.147169 36 1 0 2.318824 8.932457 6.595683 37 1 0 1.726080 4.633879 10.042344 38 1 0 1.376279 5.359867 12.066735 39 1 0 0.817574 6.176794 14.313036 40 1 0 0.584560 10.202330 12.801377 41 1 0 1.146022 9.371739 10.532848 42 1 0 4.566459 8.563546 5.110788 43 1 0 4.820532 6.868186 5.596894 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.318019 0.000000 3 F 5.681270 5.451634 0.000000 4 O 2.811279 4.929776 4.246445 0.000000 5 H 2.811148 4.574026 4.582855 0.967020 0.000000 6 N 6.770432 5.082811 5.526275 4.155762 4.772286 7 N 6.439044 5.080334 3.532588 4.000623 4.688704 8 N 5.232032 5.231218 3.684011 2.862400 3.677039 9 N 2.618028 7.916653 4.766437 4.222320 4.235225 10 N 9.345684 15.107044 11.634385 11.738115 11.628833 11 C 7.188715 4.963310 4.747251 4.561400 5.183596 12 C 5.499357 5.218903 4.930782 3.012264 3.755989 13 C 4.162546 5.727162 3.010417 2.343501 3.202648 14 C 3.332979 4.909635 2.852980 1.416546 1.953483 15 C 4.632147 3.624697 2.369288 2.459568 2.575306 16 C 5.204960 2.352826 3.636879 2.772347 2.589344 17 C 6.537711 1.350510 4.101845 4.159197 3.928489 18 C 7.284071 2.373845 3.639639 5.056585 4.925588 19 C 6.879017 3.616610 2.377080 4.872615 4.901888 20 C 5.647415 4.083196 1.372906 3.762491 3.922241 21 C 2.818455 5.913778 2.883392 2.402264 2.653389 22 C 1.786746 6.872120 4.195272 2.881127 2.962684 23 C 1.689670 8.729607 6.618459 4.450532 4.378694 24 C 2.566726 8.873621 6.087246 4.913875 4.864316 25 C 3.989333 10.144323 7.095415 6.368297 6.294469 26 C 4.667615 11.242887 8.443878 7.307464 7.208757 27 C 6.046248 12.452019 9.466758 8.649328 8.541628 28 C 6.762391 12.675707 9.338022 9.151905 9.054327 29 C 6.320106 11.717598 8.141117 8.427470 8.351336 30 C 5.016339 10.428685 6.934333 7.045624 6.984197 31 C 8.180647 14.004052 10.582455 10.572111 10.467379 32 H 8.233620 5.179761 5.298060 5.573635 6.134551 33 H 4.940575 5.649248 5.545096 2.709389 3.440026 34 H 4.889130 2.570309 4.529941 2.407474 2.087383 35 H 8.316790 2.595134 4.548607 6.102035 5.918786 36 H 3.767783 6.177476 2.218803 3.380213 3.603937 37 H 2.421755 9.528410 7.685368 5.225336 5.118688 38 H 4.365330 11.256533 8.813261 7.138249 7.033312 39 H 6.727550 13.317565 10.488196 9.427889 9.308712 40 H 7.160537 12.079786 8.286538 9.065943 8.998402 41 H 4.978409 9.734321 6.004152 6.623332 6.587441 42 H 4.805408 6.183973 2.381206 3.300879 4.072017 43 H 3.744052 6.602117 3.930037 2.496216 3.432935 6 7 8 9 10 6 N 0.000000 7 N 2.275644 0.000000 8 N 2.196781 1.361824 0.000000 9 N 7.965482 6.871481 5.989419 0.000000 10 N 15.505809 14.274730 13.460900 7.608680 0.000000 11 C 1.360772 1.324971 2.083716 7.945536 15.441643 12 C 1.322361 2.218472 1.350308 6.764887 14.265702 13 C 3.600843 2.437165 1.443007 4.615905 12.028917 14 C 4.292734 3.359177 2.473667 3.782988 11.383172 15 C 4.278975 3.160625 2.852176 4.756598 12.219466 16 C 4.100826 3.629290 3.389658 5.754807 13.183927 17 C 4.669081 4.149423 4.318183 6.864320 14.113941 18 C 5.364454 4.318202 4.794946 7.139443 14.158268 19 C 5.464857 3.900259 4.401367 6.368643 13.283655 20 C 4.958270 3.294055 3.463920 5.173401 12.317276 21 C 5.729354 4.563854 3.759732 2.382247 9.942932 22 C 6.694826 5.782004 4.808373 1.344095 8.905909 23 C 8.402170 7.889258 6.732780 2.312910 7.760415 24 C 8.813784 7.940849 6.933493 1.342955 6.857186 25 C 10.229403 9.239495 8.289456 2.435827 5.392020 26 C 11.210664 10.388362 9.353118 3.716113 4.833441 27 C 12.530356 11.610386 10.622157 4.858139 3.511808 28 C 12.955942 11.813339 10.946822 5.063535 2.593508 29 C 12.123097 10.821562 10.058589 4.217968 3.514052 30 C 10.756665 9.504035 8.711938 2.834339 4.834383 31 C 14.354698 13.159144 12.323780 6.456859 1.168845 32 H 2.150483 2.099368 3.125790 8.884369 16.348047 33 H 2.153946 3.243437 2.133101 6.570784 13.971717 34 H 3.951492 4.047619 3.540391 5.920412 13.361572 35 H 6.122653 5.171591 5.774634 8.117707 14.956959 36 H 6.244082 4.727061 4.191748 2.554651 9.745359 37 H 9.118384 8.782265 7.569574 3.348472 7.686348 38 H 11.040508 10.431403 9.305734 4.070502 5.634956 39 H 13.318426 12.504769 11.466103 5.821331 3.492354 40 H 12.634295 11.182586 10.528609 4.858340 3.495223 41 H 10.177794 8.777551 8.095778 2.472228 5.654274 42 H 4.225072 2.510566 2.056080 4.689905 11.862180 43 H 4.009993 3.253703 2.080994 4.496143 11.718150 11 12 13 14 15 11 C 0.000000 12 C 2.087372 0.000000 13 C 3.467696 2.523082 0.000000 14 C 4.264624 3.234680 1.550788 0.000000 15 C 3.970423 3.618169 2.530055 1.560763 0.000000 16 C 4.000616 3.691668 3.520119 2.558778 1.396139 17 C 4.345885 4.611255 4.641857 3.830625 2.399830 18 C 4.697549 5.372585 5.025471 4.364309 2.806176 19 C 4.635393 5.288866 4.368500 3.849219 2.416227 20 C 4.271482 4.486658 3.129618 2.580188 1.394445 21 C 5.617013 4.626719 2.490857 1.476885 2.480192 22 C 6.768396 5.486297 3.509037 2.567787 3.708318 23 C 8.744548 7.115569 5.517885 4.730196 5.961697 24 C 8.945998 7.555039 5.587706 4.790751 5.882554 25 C 10.301155 8.973749 6.903551 6.157279 7.164735 26 C 11.395660 9.923184 7.998469 7.284931 8.372437 27 C 12.661685 11.247459 9.238880 8.547968 9.577496 28 C 12.943386 11.708900 9.526863 8.844439 9.742663 29 C 11.996323 10.922220 8.633050 7.946562 8.731224 30 C 10.656149 9.555637 7.294783 6.573500 7.395502 31 C 14.311529 13.111619 10.895998 10.235605 11.096599 32 H 1.081395 3.130850 4.454910 5.214102 4.709882 33 H 3.148448 1.080204 2.849132 3.355575 4.041749 34 H 4.211624 3.475446 3.751200 2.774898 2.171098 35 H 5.411119 6.286646 6.087887 5.451655 3.892530 36 H 5.901480 5.251518 2.937800 2.194458 2.702013 37 H 9.568879 7.826970 6.418345 5.677224 6.928354 38 H 11.353258 9.737941 8.017205 7.318359 8.494577 39 H 13.520183 12.020487 10.105486 9.431052 10.506962 40 H 12.400055 11.478156 9.108448 8.449172 9.108350 41 H 9.967108 9.032602 6.689873 5.970905 6.659513 42 H 3.761075 3.344361 1.088348 2.183961 2.840493 43 H 4.132136 2.786201 1.092821 2.156761 3.467329 16 17 18 19 20 16 C 0.000000 17 C 1.388275 0.000000 18 C 2.435083 1.396326 0.000000 19 C 2.782897 2.381093 1.379734 0.000000 20 C 2.396409 2.732720 2.386095 1.369103 0.000000 21 C 3.618016 4.776556 5.095334 4.358735 3.051913 22 C 4.639320 5.856602 6.296036 5.644446 4.385381 23 C 6.642909 7.909626 8.527170 8.006870 6.782576 24 C 6.752624 7.920920 8.319763 7.635578 6.439190 25 C 8.074538 9.172795 9.463254 8.709482 7.569124 26 C 9.201668 10.343636 10.726852 10.032732 8.877766 27 C 10.441638 11.533134 11.833609 11.089796 9.977306 28 C 10.691270 11.687017 11.825281 10.990586 9.951273 29 C 9.743372 10.669425 10.695840 9.800280 8.806793 30 C 8.405990 9.376860 9.464427 8.594532 7.546520 31 C 12.055243 13.012187 13.094673 12.235336 11.238517 32 H 4.638157 4.683532 4.855757 4.888058 4.798860 33 H 4.056551 5.135833 6.054431 6.012997 5.108906 34 H 1.083197 2.136444 3.404054 3.864863 3.393608 35 H 3.403194 2.143393 1.089075 2.175933 3.390856 36 H 3.991640 4.933587 4.949915 3.988525 2.740165 37 H 7.513352 8.792770 9.487454 9.029237 7.814481 38 H 9.228135 10.432805 10.947292 10.340996 9.151779 39 H 11.323954 12.443092 12.803215 12.096784 10.970852 40 H 10.162481 10.994063 10.886764 9.930834 9.023420 41 H 7.731004 8.626919 8.603403 7.671991 6.668968 42 H 4.038678 4.978664 5.062841 4.154389 2.933252 43 H 4.374613 5.592482 6.075179 5.438657 4.164453 21 22 23 24 25 21 C 0.000000 22 C 1.380212 0.000000 23 C 3.795432 2.432029 0.000000 24 C 3.530805 2.226248 1.402693 0.000000 25 C 4.806905 3.603195 2.543926 1.465327 0.000000 26 C 6.021910 4.726330 3.002939 2.502145 1.402797 27 C 7.223300 5.984921 4.386913 3.771020 2.422846 28 C 7.427059 6.336370 5.207157 4.263699 2.798513 29 C 6.485319 5.554143 4.962906 3.754694 2.422863 30 C 5.119188 4.171263 3.792212 2.478368 1.403395 31 C 8.803489 7.745882 6.605839 5.688348 4.223176 32 H 6.532710 7.740155 9.780440 9.932288 11.266850 33 H 4.653128 5.264188 6.575270 7.192696 8.632012 34 H 3.915637 4.709688 6.421907 6.752750 8.134345 35 H 6.147562 7.325988 9.531978 9.296933 10.396398 36 H 1.084989 2.085011 4.462813 3.871094 4.928847 37 H 4.842657 3.495804 1.081594 2.236386 2.927914 38 H 6.195260 4.833989 2.689073 2.736955 2.165992 39 H 8.156232 6.872546 5.039209 4.647393 3.406817 40 H 6.972493 6.199827 5.911381 4.624762 3.407494 41 H 4.494180 3.785632 4.071395 2.670118 2.149201 42 H 2.684119 3.810053 5.955284 5.782057 6.970010 43 H 2.784887 3.414947 5.050857 5.268419 6.582152 26 27 28 29 30 26 C 0.000000 27 C 1.384622 0.000000 28 C 2.411832 1.403421 0.000000 29 C 2.791887 2.430619 1.404063 0.000000 30 C 2.418304 2.791696 2.411655 1.383862 0.000000 31 C 3.713460 2.448923 1.424663 2.450800 3.714044 32 H 12.395352 13.644096 13.874520 12.881375 11.555633 33 H 9.466135 10.818738 11.397302 10.721515 9.356192 34 H 9.148196 10.440177 10.826788 9.990998 8.635529 35 H 11.665166 12.738323 12.681355 11.528256 10.338033 36 H 6.255265 7.331304 7.328779 6.237778 4.936878 37 H 2.860919 4.191359 5.247275 5.290782 4.308313 38 H 1.085078 2.130600 3.388851 3.876889 3.408279 39 H 2.147368 1.084359 2.158799 3.412292 3.876035 40 H 3.876478 3.412111 2.159087 1.084615 2.147461 41 H 3.397081 3.876027 3.398718 2.145982 1.084413 42 H 8.147386 9.301181 9.441169 8.449904 7.166272 43 H 7.555963 8.813811 9.211387 8.436363 7.115112 31 32 33 34 35 31 C 0.000000 32 H 15.228329 0.000000 33 H 12.810532 4.164008 0.000000 34 H 12.216121 4.933493 3.589241 0.000000 35 H 13.917586 5.385257 6.997137 4.274434 0.000000 36 H 8.643551 6.716491 5.449296 4.528261 5.949039 37 H 6.572500 10.622447 7.179018 7.186851 10.484355 38 H 4.577464 12.385245 9.175611 9.049499 11.910436 39 H 2.671176 14.523072 11.525102 11.255352 13.713891 40 H 2.673250 13.232942 11.364303 10.508997 11.664418 41 H 4.593764 10.818355 8.945103 8.073791 9.455348 42 H 10.761132 4.605316 3.834957 4.499279 6.087340 43 H 10.583238 5.162599 2.768463 4.405924 7.145078 36 37 38 39 40 36 H 0.000000 37 H 5.541533 0.000000 38 H 6.601833 2.178893 0.000000 39 H 8.330964 4.630851 2.454667 0.000000 40 H 6.567411 6.318464 4.961449 4.306315 0.000000 41 H 4.131549 4.798373 4.301273 4.960380 2.480191 42 H 2.718985 6.915944 8.296144 10.219202 8.813984 43 H 3.393721 5.859163 7.483097 9.616279 8.998031 41 42 43 41 H 0.000000 42 H 6.461525 0.000000 43 H 6.643301 1.781880 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): 0.3450494 0.0570238 0.0542927 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2809.4618609799 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 : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ 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-127091.chk" B after Tr= -0.000029 0.000015 -0.000009 Rot= 1.000000 -0.000000 0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36981363. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2874. Iteration 1 A*A^-1 deviation from orthogonality is 1.94D-15 for 1726 552. Iteration 1 A^-1*A deviation from unit magnitude is 3.00D-15 for 8. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2582 1218. Error on total polarization charges = 0.00950 SCF Done: E(RM06L) = -1754.61657232 A.U. after 5 cycles NFock= 5 Conv=0.76D-08 -V/T= 2.0065 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000001221 0.000000123 0.000000774 2 9 0.000002127 -0.000000268 -0.000000707 3 9 0.000001692 -0.000001005 -0.000000464 4 8 0.000000152 -0.000000878 0.000000214 5 1 -0.000000489 -0.000000115 0.000000271 6 7 0.000000904 -0.000002453 0.000001047 7 7 0.000001507 -0.000001818 0.000000590 8 7 0.000001388 -0.000002161 0.000000555 9 7 -0.000000443 0.000000524 -0.000000440 10 7 -0.000002592 0.000002822 -0.000001199 11 6 0.000002291 -0.000002305 0.000001628 12 6 0.000000779 -0.000001840 0.000001329 13 6 0.000000402 -0.000001525 0.000001048 14 6 0.000000222 -0.000000092 0.000000356 15 6 0.000001667 -0.000000890 0.000000148 16 6 0.000001320 -0.000000209 -0.000000304 17 6 0.000001755 -0.000000253 -0.000000641 18 6 0.000002679 -0.000000716 -0.000000852 19 6 0.000002484 -0.000000308 -0.000000957 20 6 0.000002176 -0.000000350 -0.000000161 21 6 0.000000333 -0.000000498 -0.000000309 22 6 -0.000000596 0.000000377 0.000000618 23 6 -0.000001865 0.000000705 -0.000000273 24 6 -0.000001348 0.000000973 0.000000380 25 6 -0.000001591 0.000001453 -0.000000486 26 6 -0.000002385 0.000001594 -0.000000217 27 6 -0.000002725 0.000002250 -0.000000295 28 6 -0.000002077 0.000001953 -0.000000978 29 6 -0.000001363 0.000001767 -0.000000682 30 6 -0.000001076 0.000001118 -0.000000725 31 6 -0.000002421 0.000002651 -0.000000523 32 1 0.000002508 -0.000002691 0.000000868 33 1 0.000000046 -0.000001958 0.000001534 34 1 0.000000668 -0.000000532 -0.000000082 35 1 0.000003068 -0.000000200 -0.000001306 36 1 0.000000599 0.000000014 -0.000000162 37 1 -0.000002475 0.000000724 0.000000531 38 1 -0.000002840 0.000001297 0.000000141 39 1 -0.000003289 0.000002081 -0.000000111 40 1 -0.000000954 0.000002034 -0.000001086 41 1 -0.000000491 0.000001330 -0.000000793 42 1 0.000001095 -0.000001246 0.000000638 43 1 0.000000379 -0.000001478 0.000001084 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003289 RMS 0.000001384 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000380 RMS 0.000000109 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 19 DE= -4.14D-11 DEPred=-7.05D-11 R= 5.87D-01 Trust test= 5.87D-01 RLast= 7.70D-05 DXMaxT set to 3.73D-01 ITU= 0 0 0 0 0 0 0 0 0 0 1 1 1 0 1 0 -1 1 0 Eigenvalues --- 0.00217 0.00550 0.00694 0.00967 0.01133 Eigenvalues --- 0.01250 0.01529 0.01578 0.01658 0.01794 Eigenvalues --- 0.01807 0.01828 0.01988 0.02041 0.02049 Eigenvalues --- 0.02073 0.02120 0.02127 0.02139 0.02170 Eigenvalues --- 0.02172 0.02190 0.02206 0.02211 0.02232 Eigenvalues --- 0.02248 0.02288 0.02347 0.02409 0.02452 Eigenvalues --- 0.02466 0.02507 0.03570 0.04541 0.05198 Eigenvalues --- 0.05532 0.06072 0.06559 0.07046 0.07518 Eigenvalues --- 0.08519 0.08549 0.09306 0.12695 0.13430 Eigenvalues --- 0.15307 0.15722 0.15853 0.15983 0.16001 Eigenvalues --- 0.16006 0.16009 0.16024 0.16036 0.16178 Eigenvalues --- 0.16480 0.17575 0.20352 0.21865 0.22131 Eigenvalues --- 0.22948 0.23211 0.23346 0.23674 0.23903 Eigenvalues --- 0.24041 0.24221 0.24708 0.24971 0.24985 Eigenvalues --- 0.25041 0.25168 0.25689 0.26084 0.26254 Eigenvalues --- 0.26650 0.30657 0.32367 0.33990 0.34187 Eigenvalues --- 0.34289 0.34641 0.34852 0.35030 0.35099 Eigenvalues --- 0.35143 0.35184 0.35279 0.35466 0.35652 Eigenvalues --- 0.35915 0.36241 0.37338 0.38172 0.39713 Eigenvalues --- 0.40408 0.41422 0.41708 0.41887 0.42293 Eigenvalues --- 0.43510 0.43826 0.44707 0.45105 0.45413 Eigenvalues --- 0.45809 0.46431 0.46654 0.46746 0.48724 Eigenvalues --- 0.48968 0.50886 0.51136 0.51522 0.52182 Eigenvalues --- 0.53095 0.54345 0.54880 0.55708 0.56235 Eigenvalues --- 0.59194 0.65782 1.22530 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 19 18 17 16 15 14 13 12 11 10 RFO step: Lambda=-1.02417706D-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= 2.17057004D-03 Quartic linear search produced a step of -0.26623. Iteration 1 RMS(Cart)= 0.00002911 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 3.37646 0.00000 0.00000 0.00000 0.00000 3.37646 R2 3.19301 -0.00000 0.00000 -0.00000 -0.00000 3.19301 R3 2.55209 -0.00000 0.00000 -0.00000 -0.00000 2.55209 R4 2.59442 -0.00000 0.00000 0.00000 0.00000 2.59442 R5 1.82740 0.00000 -0.00000 0.00000 0.00000 1.82740 R6 2.67688 0.00000 0.00000 0.00000 0.00000 2.67688 R7 2.57149 0.00000 -0.00000 0.00000 0.00000 2.57149 R8 2.49890 0.00000 -0.00000 0.00000 0.00000 2.49890 R9 2.57347 0.00000 -0.00000 0.00000 0.00000 2.57347 R10 2.50383 -0.00000 0.00000 -0.00000 -0.00000 2.50383 R11 2.55171 -0.00000 0.00000 -0.00000 -0.00000 2.55171 R12 2.72689 0.00000 -0.00000 0.00000 0.00000 2.72689 R13 2.53997 -0.00000 0.00000 -0.00000 -0.00000 2.53997 R14 2.53782 -0.00000 -0.00000 0.00000 -0.00000 2.53782 R15 2.20880 -0.00000 0.00000 -0.00000 -0.00000 2.20880 R16 2.04354 0.00000 -0.00000 0.00000 0.00000 2.04354 R17 2.04129 0.00000 -0.00000 0.00000 0.00000 2.04129 R18 2.93056 0.00000 0.00000 0.00000 0.00000 2.93057 R19 2.05668 0.00000 -0.00000 0.00000 0.00000 2.05668 R20 2.06513 0.00000 -0.00000 0.00000 0.00000 2.06513 R21 2.94942 -0.00000 0.00000 -0.00000 -0.00000 2.94941 R22 2.79091 -0.00000 0.00000 -0.00000 -0.00000 2.79091 R23 2.63832 0.00000 0.00000 0.00000 0.00000 2.63832 R24 2.63512 0.00000 -0.00000 0.00000 0.00000 2.63512 R25 2.62346 0.00000 0.00000 -0.00000 0.00000 2.62346 R26 2.04695 0.00000 -0.00000 0.00000 0.00000 2.04695 R27 2.63867 -0.00000 0.00000 -0.00000 0.00000 2.63867 R28 2.60732 0.00000 0.00000 0.00000 0.00000 2.60732 R29 2.05805 0.00000 -0.00000 0.00000 0.00000 2.05805 R30 2.58723 0.00000 -0.00000 0.00000 -0.00000 2.58723 R31 2.60822 -0.00000 -0.00000 0.00000 0.00000 2.60822 R32 2.05033 0.00000 -0.00000 0.00000 0.00000 2.05033 R33 2.65071 0.00000 -0.00000 0.00000 0.00000 2.65071 R34 2.04392 0.00000 -0.00000 0.00000 0.00000 2.04392 R35 2.76907 -0.00000 0.00000 -0.00000 -0.00000 2.76907 R36 2.65090 -0.00000 -0.00000 -0.00000 -0.00000 2.65090 R37 2.65203 -0.00000 0.00000 -0.00000 -0.00000 2.65203 R38 2.61656 0.00000 -0.00000 0.00000 0.00000 2.61656 R39 2.05050 0.00000 -0.00000 -0.00000 -0.00000 2.05050 R40 2.65208 -0.00000 0.00000 -0.00000 -0.00000 2.65208 R41 2.04914 0.00000 -0.00000 0.00000 0.00000 2.04914 R42 2.65329 -0.00000 0.00000 -0.00000 -0.00000 2.65329 R43 2.69222 0.00000 -0.00000 0.00000 0.00000 2.69222 R44 2.61512 0.00000 -0.00000 0.00000 0.00000 2.61512 R45 2.04962 0.00000 -0.00000 0.00000 -0.00000 2.04962 R46 2.04924 0.00000 -0.00000 0.00000 0.00000 2.04924 A1 1.54882 -0.00000 -0.00000 -0.00000 -0.00000 1.54882 A2 1.89563 -0.00000 0.00000 -0.00000 -0.00000 1.89563 A3 1.78266 -0.00000 -0.00000 0.00000 -0.00000 1.78266 A4 1.77499 -0.00000 -0.00000 -0.00000 -0.00000 1.77499 A5 1.91577 0.00000 -0.00000 0.00000 0.00000 1.91577 A6 2.10554 -0.00000 -0.00000 -0.00000 -0.00000 2.10554 A7 2.25408 -0.00000 0.00000 0.00000 0.00000 2.25408 A8 1.95288 -0.00000 -0.00000 0.00000 0.00000 1.95288 A9 2.02167 0.00000 0.00000 0.00000 0.00000 2.02167 A10 2.14698 -0.00000 0.00000 -0.00000 -0.00000 2.14698 A11 2.11449 -0.00000 -0.00000 0.00000 -0.00000 2.11449 A12 1.92955 -0.00000 0.00000 -0.00000 -0.00000 1.92955 A13 2.21863 0.00000 -0.00000 0.00000 0.00000 2.21864 A14 2.13499 -0.00000 0.00000 -0.00000 -0.00000 2.13499 A15 1.94400 0.00000 0.00000 -0.00000 0.00000 1.94400 A16 1.88164 -0.00000 0.00000 -0.00000 -0.00000 1.88163 A17 1.91154 -0.00000 -0.00000 0.00000 -0.00000 1.91154 A18 1.92798 -0.00000 0.00000 -0.00000 -0.00000 1.92798 A19 1.88651 0.00000 -0.00000 0.00000 0.00000 1.88651 A20 1.91216 0.00000 0.00000 -0.00000 -0.00000 1.91216 A21 1.81926 0.00000 0.00000 -0.00000 0.00000 1.81926 A22 1.94272 -0.00000 -0.00000 0.00000 0.00000 1.94272 A23 1.95881 0.00000 -0.00000 0.00000 0.00000 1.95881 A24 1.89897 0.00000 0.00000 -0.00000 -0.00000 1.89897 A25 1.93186 -0.00000 -0.00000 -0.00000 -0.00000 1.93186 A26 1.91005 0.00000 -0.00000 -0.00000 -0.00000 1.91005 A27 2.08993 0.00000 -0.00000 0.00000 0.00000 2.08993 A28 2.12127 -0.00000 -0.00000 0.00000 0.00000 2.12127 A29 2.06564 -0.00000 0.00000 -0.00000 -0.00000 2.06564 A30 2.07793 0.00000 -0.00000 0.00000 0.00000 2.07793 A31 2.12477 0.00000 -0.00000 -0.00000 -0.00000 2.12477 A32 2.07910 -0.00000 0.00000 -0.00000 0.00000 2.07910 A33 2.06681 -0.00000 0.00000 -0.00000 0.00000 2.06681 A34 2.08700 0.00000 -0.00000 0.00000 0.00000 2.08700 A35 2.12873 0.00000 0.00000 -0.00000 -0.00000 2.12873 A36 2.06163 0.00000 0.00000 -0.00000 0.00000 2.06163 A37 2.07087 0.00000 -0.00000 -0.00000 -0.00000 2.07087 A38 2.14999 -0.00000 -0.00000 0.00000 0.00000 2.14999 A39 2.10246 -0.00000 -0.00000 -0.00000 -0.00000 2.10246 A40 2.05554 -0.00000 0.00000 -0.00000 -0.00000 2.05554 A41 2.09794 0.00000 -0.00000 0.00000 0.00000 2.09795 A42 2.12802 0.00000 0.00000 0.00000 0.00000 2.12802 A43 2.23322 0.00000 0.00000 0.00000 0.00000 2.23322 A44 2.04284 -0.00000 -0.00000 0.00000 -0.00000 2.04284 A45 2.00688 -0.00000 0.00000 -0.00000 -0.00000 2.00688 A46 1.96732 0.00000 -0.00000 0.00000 0.00000 1.96732 A47 2.18594 -0.00000 0.00000 -0.00000 -0.00000 2.18594 A48 2.12847 -0.00000 -0.00000 0.00000 -0.00000 2.12847 A49 1.95246 0.00000 -0.00000 0.00000 0.00000 1.95246 A50 2.09836 -0.00000 -0.00000 -0.00000 -0.00000 2.09836 A51 2.23232 -0.00000 0.00000 0.00000 0.00000 2.23232 A52 2.00311 -0.00000 0.00000 -0.00000 -0.00000 2.00311 A53 2.09871 -0.00000 -0.00000 -0.00000 -0.00000 2.09870 A54 2.18135 0.00000 -0.00000 0.00000 0.00000 2.18136 A55 2.11991 -0.00000 0.00000 0.00000 0.00000 2.11991 A56 2.08576 0.00000 -0.00000 -0.00000 -0.00000 2.08576 A57 2.07751 0.00000 -0.00000 -0.00000 -0.00000 2.07751 A58 2.10717 -0.00000 0.00000 -0.00000 0.00000 2.10717 A59 2.10358 -0.00000 0.00000 0.00000 0.00000 2.10358 A60 2.07242 0.00000 -0.00000 -0.00000 -0.00000 2.07242 A61 2.09053 0.00000 0.00000 0.00000 0.00000 2.09053 A62 2.10085 -0.00000 0.00000 -0.00000 -0.00000 2.10085 A63 2.09181 0.00000 -0.00000 0.00000 0.00000 2.09181 A64 2.09335 0.00000 -0.00000 -0.00000 -0.00000 2.09335 A65 2.09398 0.00000 0.00000 0.00000 0.00000 2.09398 A66 2.09585 -0.00000 -0.00000 -0.00000 -0.00000 2.09585 A67 2.09041 -0.00000 0.00000 -0.00000 -0.00000 2.09041 A68 2.09099 -0.00000 0.00000 -0.00000 -0.00000 2.09099 A69 2.10178 0.00000 -0.00000 0.00000 0.00000 2.10178 A70 2.10740 -0.00000 0.00000 0.00000 0.00000 2.10740 A71 2.07618 0.00000 -0.00000 0.00000 -0.00000 2.07618 A72 2.09961 -0.00000 0.00000 -0.00000 -0.00000 2.09961 A73 3.14150 0.00000 -0.00000 0.00000 0.00000 3.14150 A74 3.14176 -0.00000 0.00000 -0.00000 -0.00000 3.14175 D1 -0.01458 0.00000 0.00000 0.00000 0.00000 -0.01458 D2 3.06972 0.00000 0.00000 0.00000 0.00000 3.06972 D3 0.00532 -0.00000 -0.00000 -0.00000 -0.00000 0.00532 D4 3.13743 -0.00000 0.00000 0.00000 0.00000 3.13743 D5 -2.98184 -0.00000 0.00000 -0.00001 -0.00001 -2.98185 D6 -0.93767 -0.00000 0.00000 -0.00001 -0.00001 -0.93768 D7 1.20990 0.00000 0.00000 -0.00001 -0.00001 1.20990 D8 0.00328 -0.00000 -0.00001 -0.00000 -0.00001 0.00327 D9 3.13451 -0.00000 -0.00000 0.00000 -0.00000 3.13451 D10 -0.01181 0.00000 0.00001 -0.00000 0.00001 -0.01181 D11 3.13366 0.00000 0.00000 0.00000 0.00000 3.13366 D12 -0.01332 -0.00000 -0.00000 -0.00000 -0.00000 -0.01333 D13 -3.03283 -0.00000 -0.00000 -0.00000 -0.00001 -3.03284 D14 0.00623 0.00000 0.00000 0.00000 0.00001 0.00624 D15 -3.12521 0.00000 -0.00000 0.00000 0.00000 -3.12521 D16 0.01672 0.00000 -0.00000 0.00000 -0.00000 0.01672 D17 -3.12852 0.00000 -0.00000 0.00000 0.00000 -3.12852 D18 3.02279 -0.00000 -0.00000 0.00000 0.00000 3.02279 D19 -0.12246 0.00000 0.00000 0.00000 0.00000 -0.12245 D20 1.72588 0.00000 0.00000 0.00001 0.00001 1.72589 D21 -0.39197 0.00000 0.00000 0.00001 0.00001 -0.39196 D22 -2.47140 0.00000 0.00000 0.00001 0.00001 -2.47139 D23 -1.26738 0.00000 0.00000 0.00001 0.00001 -1.26738 D24 2.89795 0.00000 -0.00000 0.00001 0.00001 2.89796 D25 0.81852 0.00000 -0.00000 0.00001 0.00001 0.81853 D26 0.01999 -0.00000 -0.00000 -0.00000 -0.00000 0.01999 D27 -3.06647 -0.00000 -0.00000 -0.00000 -0.00000 -3.06647 D28 -0.01622 -0.00000 -0.00000 0.00000 0.00000 -0.01622 D29 3.13144 0.00000 -0.00000 -0.00000 -0.00000 3.13144 D30 1.18768 -0.00000 0.00000 -0.00000 0.00000 1.18768 D31 -0.88655 -0.00000 0.00000 0.00000 0.00000 -0.88655 D32 -2.98597 0.00000 0.00000 0.00000 0.00000 -2.98597 D33 -3.00489 -0.00000 0.00000 -0.00000 -0.00000 -3.00489 D34 1.20406 0.00000 0.00000 -0.00000 -0.00000 1.20406 D35 -0.89536 0.00000 0.00000 -0.00000 0.00000 -0.89536 D36 -0.91303 -0.00000 0.00000 -0.00000 -0.00000 -0.91303 D37 -2.98726 0.00000 0.00000 -0.00000 -0.00000 -2.98726 D38 1.19650 0.00000 0.00000 -0.00000 0.00000 1.19650 D39 -0.08447 0.00000 0.00000 0.00000 0.00000 -0.08446 D40 -3.10326 -0.00000 0.00000 0.00000 0.00000 -3.10326 D41 1.91060 0.00000 0.00000 0.00000 0.00000 1.91061 D42 -1.10819 0.00000 0.00000 0.00000 0.00000 -1.10819 D43 -2.25973 -0.00000 0.00000 0.00000 0.00000 -2.25972 D44 1.00467 -0.00000 0.00000 0.00000 0.00000 1.00467 D45 0.20855 0.00000 0.00000 0.00001 0.00001 0.20856 D46 -2.95816 0.00000 0.00000 0.00001 0.00001 -2.95815 D47 -1.81598 0.00000 0.00000 0.00001 0.00001 -1.81597 D48 1.30049 0.00000 0.00000 0.00001 0.00001 1.30050 D49 2.37441 0.00000 0.00000 0.00001 0.00001 2.37442 D50 -0.79231 0.00000 0.00000 0.00001 0.00001 -0.79230 D51 -3.04027 0.00000 0.00000 -0.00000 0.00000 -3.04027 D52 0.04422 0.00000 -0.00000 0.00000 0.00000 0.04422 D53 -0.01759 0.00000 0.00000 0.00000 0.00000 -0.01759 D54 3.06691 0.00000 -0.00000 0.00000 0.00000 3.06691 D55 -0.01044 -0.00000 -0.00000 -0.00000 -0.00000 -0.01044 D56 3.06893 0.00000 -0.00000 -0.00000 -0.00000 3.06893 D57 -3.03089 -0.00000 -0.00000 -0.00000 -0.00000 -3.03089 D58 0.04849 -0.00000 -0.00000 -0.00000 -0.00000 0.04849 D59 -3.13947 -0.00000 0.00000 -0.00000 -0.00000 -3.13947 D60 -0.03676 -0.00000 -0.00000 -0.00000 -0.00000 -0.03677 D61 0.05771 -0.00000 0.00000 -0.00000 -0.00000 0.05770 D62 -3.12278 -0.00000 0.00000 -0.00000 -0.00000 -3.12278 D63 -3.12033 0.00000 -0.00000 0.00000 0.00000 -3.12033 D64 0.06007 0.00000 -0.00000 0.00000 0.00000 0.06007 D65 0.06059 -0.00000 -0.00000 -0.00000 -0.00000 0.06058 D66 -3.04220 -0.00000 0.00000 -0.00000 -0.00000 -3.04220 D67 -0.02955 0.00000 0.00000 0.00000 0.00000 -0.02955 D68 3.07135 0.00000 0.00000 0.00000 0.00000 3.07135 D69 3.05330 0.00000 0.00000 0.00000 0.00000 3.05330 D70 -0.02460 -0.00000 -0.00000 0.00000 0.00000 -0.02460 D71 0.03433 -0.00000 0.00000 -0.00000 -0.00000 0.03433 D72 3.11364 -0.00000 0.00000 -0.00000 -0.00000 3.11364 D73 -3.08258 0.00000 0.00000 0.00000 0.00000 -3.08257 D74 -0.00327 -0.00000 0.00000 0.00000 0.00000 -0.00327 D75 0.00488 0.00000 0.00000 0.00000 0.00000 0.00488 D76 3.14007 0.00000 0.00000 0.00000 0.00000 3.14007 D77 -3.12632 0.00000 -0.00000 -0.00000 -0.00000 -3.12632 D78 0.00887 -0.00000 -0.00000 -0.00000 -0.00000 0.00887 D79 -3.08630 -0.00000 -0.00001 -0.00005 -0.00006 -3.08635 D80 0.05239 0.00000 -0.00001 -0.00005 -0.00005 0.05233 D81 0.06203 0.00000 -0.00001 -0.00005 -0.00006 0.06197 D82 -3.08247 0.00000 -0.00001 -0.00005 -0.00006 -3.08253 D83 3.14035 -0.00000 0.00000 -0.00000 0.00000 3.14035 D84 0.00437 -0.00000 -0.00000 -0.00000 -0.00000 0.00436 D85 0.00165 -0.00000 -0.00000 -0.00000 -0.00000 0.00165 D86 -3.13433 -0.00000 -0.00000 -0.00000 -0.00000 -3.13434 D87 -3.14048 0.00000 -0.00000 0.00000 0.00000 -3.14048 D88 0.00145 -0.00000 -0.00000 -0.00000 -0.00000 0.00145 D89 -0.00173 0.00000 0.00000 0.00000 0.00000 -0.00173 D90 3.14021 0.00000 0.00000 0.00000 0.00000 3.14021 D91 -0.00065 0.00000 0.00000 0.00000 0.00000 -0.00065 D92 -3.14019 0.00000 -0.00000 -0.00000 -0.00000 -3.14019 D93 3.13543 0.00000 0.00000 0.00000 0.00000 3.13544 D94 -0.00411 0.00000 0.00000 0.00000 0.00000 -0.00411 D95 -0.00030 0.00000 -0.00000 0.00000 0.00000 -0.00030 D96 -3.14050 0.00000 -0.00000 -0.00000 -0.00000 -3.14050 D97 3.13925 0.00000 0.00000 0.00000 0.00000 3.13925 D98 -0.00095 0.00000 -0.00000 0.00000 0.00000 -0.00095 D99 0.00023 -0.00000 0.00000 -0.00000 0.00000 0.00023 D100 -3.14135 -0.00000 0.00000 0.00000 0.00000 -3.14135 D101 3.14042 -0.00000 0.00000 0.00000 0.00000 3.14043 D102 -0.00115 -0.00000 0.00000 0.00000 0.00000 -0.00115 D103 0.00080 -0.00000 -0.00000 -0.00000 -0.00000 0.00080 D104 -3.14114 0.00000 -0.00000 -0.00000 -0.00000 -3.14114 D105 -3.14081 -0.00000 -0.00000 -0.00000 -0.00000 -3.14081 D106 0.00044 0.00000 -0.00000 -0.00000 -0.00000 0.00044 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000170 0.000006 NO RMS Displacement 0.000029 0.000004 NO Predicted change in Energy=-4.953390D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.177106 5.356960 7.775493 2 9 0 0.039215 7.367306 1.071643 3 9 0 2.830178 10.167871 4.824997 4 8 0 2.569985 5.935520 5.052583 5 1 0 1.620303 5.753267 5.048676 6 7 0 4.944816 6.169255 1.650243 7 7 0 4.797967 8.215392 2.635289 8 7 0 4.641618 7.222464 3.554100 9 7 0 1.773865 7.737771 8.787029 10 7 0 0.080868 9.098212 16.079145 11 6 0 4.979779 7.523342 1.520140 12 6 0 4.720330 6.019994 2.944835 13 6 0 4.280633 7.531513 4.916616 14 6 0 2.761294 7.335166 5.157444 15 6 0 1.973199 8.100008 4.048434 16 6 0 1.291488 7.382852 3.063466 17 6 0 0.697460 8.073614 2.015952 18 6 0 0.724164 9.467635 1.940323 19 6 0 1.426800 10.158017 2.906418 20 6 0 2.047048 9.487106 3.926033 21 6 0 2.371906 7.854531 6.484029 22 6 0 2.087731 7.135300 7.627241 23 6 0 1.806946 5.512487 9.416765 24 6 0 1.626877 6.853415 9.786948 25 6 0 1.295701 7.314848 11.137720 26 6 0 1.200663 6.420434 12.214210 27 6 0 0.888155 6.873188 13.484852 28 6 0 0.664172 8.241541 13.701719 29 6 0 0.757961 9.145267 12.631263 30 6 0 1.071046 8.681264 11.365658 31 6 0 0.343667 8.712169 15.007648 32 1 0 5.153691 8.020173 0.575509 33 1 0 4.611748 5.090701 3.484711 34 1 0 1.258347 6.300167 3.066993 35 1 0 0.161941 9.958436 1.147161 36 1 0 2.318793 8.932453 6.595677 37 1 0 1.726126 4.633878 10.042353 38 1 0 1.376194 5.359854 12.066721 39 1 0 0.817488 6.176785 14.313020 40 1 0 0.584649 10.202342 12.801390 41 1 0 1.146112 9.371748 10.532863 42 1 0 4.566444 8.563555 5.110792 43 1 0 4.820526 6.868196 5.596898 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.318037 0.000000 3 F 5.681267 5.451634 0.000000 4 O 2.811285 4.929776 4.246445 0.000000 5 H 2.811159 4.574030 4.582856 0.967020 0.000000 6 N 6.770430 5.082816 5.526272 4.155764 4.772293 7 N 6.439040 5.080351 3.532589 4.000629 4.688715 8 N 5.232025 5.231222 3.684009 2.862401 3.677043 9 N 2.618028 7.916656 4.766434 4.222322 4.235224 10 N 9.345685 15.107048 11.634377 11.738117 11.628833 11 C 7.188715 4.963332 4.747252 4.561408 5.183610 12 C 5.499351 5.218902 4.930778 3.012263 3.755990 13 C 4.162534 5.727164 3.010415 2.343502 3.202649 14 C 3.332979 4.909635 2.852979 1.416546 1.953483 15 C 4.632155 3.624697 2.369287 2.459568 2.575309 16 C 5.204974 2.352826 3.636879 2.772347 2.589348 17 C 6.537726 1.350510 4.101845 4.159197 3.928494 18 C 7.284085 2.373845 3.639639 5.056585 4.925592 19 C 6.879026 3.616610 2.377080 4.872615 4.901892 20 C 5.647420 4.083196 1.372906 3.762491 3.922243 21 C 2.818455 5.913777 2.883391 2.402264 2.653386 22 C 1.786746 6.872126 4.195270 2.881129 2.962686 23 C 1.689669 8.729622 6.618455 4.450536 4.378700 24 C 2.566726 8.873630 6.087242 4.913878 4.864318 25 C 3.989333 10.144330 7.095410 6.368299 6.294471 26 C 4.667615 11.242879 8.443878 7.307468 7.208751 27 C 6.046249 12.452012 9.466757 8.649331 8.541623 28 C 6.762391 12.675712 9.338015 9.151907 9.054328 29 C 6.320107 11.717617 8.141105 8.427472 8.351343 30 C 5.016339 10.428706 6.934321 7.045626 6.984205 31 C 8.180648 14.004056 10.582448 10.572114 10.467379 32 H 8.233622 5.179793 5.298063 5.573644 6.134568 33 H 4.940565 5.649238 5.545089 2.709381 3.440018 34 H 4.889144 2.570309 4.529941 2.407474 2.087386 35 H 8.316805 2.595134 4.548607 6.102036 5.918791 36 H 3.767783 6.177468 2.218802 3.380213 3.603932 37 H 2.421753 9.528428 7.685365 5.225340 5.118696 38 H 4.365331 11.256515 8.813267 7.138253 7.033301 39 H 6.727551 13.317549 10.488197 9.427892 9.308703 40 H 7.160537 12.079814 8.286521 9.065944 8.998413 41 H 4.978409 9.734356 6.004134 6.623333 6.587455 42 H 4.805395 6.183974 2.381204 3.300879 4.072017 43 H 3.744033 6.602119 3.930035 2.496217 3.432936 6 7 8 9 10 6 N 0.000000 7 N 2.275644 0.000000 8 N 2.196781 1.361824 0.000000 9 N 7.965481 6.871479 5.989416 0.000000 10 N 15.505805 14.274721 13.460893 7.608678 0.000000 11 C 1.360772 1.324971 2.083716 7.945536 15.441638 12 C 1.322361 2.218472 1.350308 6.764884 14.265698 13 C 3.600843 2.437165 1.443008 4.615900 12.028909 14 C 4.292735 3.359182 2.473668 3.782988 11.383170 15 C 4.278975 3.160634 2.852176 4.756600 12.219466 16 C 4.100831 3.629305 3.389663 5.754809 13.183928 17 C 4.669085 4.149438 4.318186 6.864323 14.113943 18 C 5.364453 4.318213 4.794947 7.139446 14.158270 19 C 5.464854 3.900265 4.401366 6.368645 13.283654 20 C 4.958267 3.294060 3.463919 5.173402 12.317274 21 C 5.729354 4.563857 3.759732 2.382247 9.942930 22 C 6.694825 5.782004 4.808370 1.344095 8.905908 23 C 8.402168 7.889254 6.732773 2.312910 7.760417 24 C 8.813782 7.940845 6.933488 1.342955 6.857186 25 C 10.229401 9.239490 8.289451 2.435827 5.392020 26 C 11.210672 10.388368 9.353124 3.716114 4.833441 27 C 12.530362 11.610390 10.622162 4.858140 3.511808 28 C 12.955939 11.813332 10.946816 5.063534 2.593508 29 C 12.123085 10.821543 10.058571 4.217966 3.514052 30 C 10.756652 9.504016 8.711919 2.834336 4.834383 31 C 14.354694 13.159135 12.323773 6.456858 1.168845 32 H 2.150483 2.099368 3.125790 8.884371 16.348041 33 H 2.153946 3.243438 2.133100 6.570780 13.971714 34 H 3.951502 4.047637 3.540399 5.920412 13.361572 35 H 6.122652 5.171602 5.774634 8.117711 14.956961 36 H 6.244083 4.727066 4.191750 2.554650 9.745356 37 H 9.118380 8.782258 7.569565 3.348473 7.686352 38 H 11.040526 10.431421 9.305753 4.070505 5.634956 39 H 13.318439 12.504780 11.466115 5.821332 3.492354 40 H 12.634276 11.182559 10.528583 4.858337 3.495222 41 H 10.177771 8.777520 8.095747 2.472223 5.654274 42 H 4.225071 2.510564 2.056080 4.689898 11.862168 43 H 4.009994 3.253701 2.080994 4.496137 11.718141 11 12 13 14 15 11 C 0.000000 12 C 2.087372 0.000000 13 C 3.467696 2.523082 0.000000 14 C 4.264630 3.234678 1.550788 0.000000 15 C 3.970433 3.618165 2.530055 1.560763 0.000000 16 C 4.000635 3.691668 3.520121 2.558778 1.396139 17 C 4.345904 4.611254 4.641859 3.830625 2.399831 18 C 4.697562 5.372580 5.025471 4.364309 2.806176 19 C 4.635401 5.288861 4.368499 3.849218 2.416227 20 C 4.271487 4.486653 3.129617 2.580187 1.394445 21 C 5.617017 4.626718 2.490856 1.476885 2.480191 22 C 6.768398 5.486294 3.509031 2.567787 3.708321 23 C 8.744547 7.115565 5.517875 4.730196 5.961702 24 C 8.945998 7.555036 5.587699 4.790751 5.882558 25 C 10.301153 8.973745 6.903543 6.157278 7.164737 26 C 11.395668 9.923192 7.998475 7.284933 8.372436 27 C 12.661691 11.247465 9.238884 8.547970 9.577494 28 C 12.943382 11.708896 9.526856 8.844437 9.742664 29 C 11.996309 10.922206 8.633030 7.946557 8.731227 30 C 10.656135 9.555622 7.294761 6.573495 7.395506 31 C 14.311524 13.111616 10.895990 10.235603 11.096599 32 H 1.081395 3.130850 4.454910 5.214109 4.709895 33 H 3.148448 1.080204 2.849132 3.355569 4.041739 34 H 4.211647 3.475449 3.751204 2.774898 2.171098 35 H 5.411133 6.286642 6.087887 5.451655 3.892530 36 H 5.901484 5.251518 2.937805 2.194458 2.702008 37 H 9.568876 7.826963 6.418332 5.677224 6.928360 38 H 11.353276 9.737959 8.017224 7.318365 8.494574 39 H 13.520195 12.020499 10.105498 9.431055 10.506959 40 H 12.400033 11.478135 9.108419 8.449165 9.108355 41 H 9.967084 9.032578 6.689837 5.970896 6.659520 42 H 3.761072 3.344361 1.088348 2.183961 2.840493 43 H 4.132134 2.786203 1.092821 2.156761 3.467330 16 17 18 19 20 16 C 0.000000 17 C 1.388275 0.000000 18 C 2.435083 1.396326 0.000000 19 C 2.782897 2.381093 1.379734 0.000000 20 C 2.396409 2.732720 2.386095 1.369103 0.000000 21 C 3.618015 4.776554 5.095333 4.358735 3.051913 22 C 4.639324 5.856607 6.296042 5.644450 4.385383 23 C 6.642919 7.909637 8.527181 8.006877 6.782580 24 C 6.752629 7.920927 8.319770 7.635583 6.439192 25 C 8.074542 9.172801 9.463259 8.709485 7.569125 26 C 9.201664 10.343630 10.726847 10.032729 8.877765 27 C 10.441634 11.533128 11.833605 11.089793 9.977305 28 C 10.691272 11.687021 11.825284 10.990587 9.951272 29 C 9.743382 10.669438 10.695852 9.800286 8.806794 30 C 8.406002 9.376876 9.464442 8.594539 7.546521 31 C 12.055245 13.012190 13.094675 12.235335 11.238515 32 H 4.638181 4.683559 4.855778 4.888071 4.798869 33 H 4.056542 5.135822 6.054420 6.012987 5.108897 34 H 1.083197 2.136444 3.404054 3.864863 3.393608 35 H 3.403195 2.143393 1.089075 2.175934 3.390857 36 H 3.991632 4.933579 4.949907 3.988519 2.740161 37 H 7.513364 8.792784 9.487467 9.029246 7.814486 38 H 9.228125 10.432791 10.947281 10.340991 9.151779 39 H 11.323945 12.443080 12.803204 12.096778 10.970849 40 H 10.162495 10.994084 10.886783 9.930843 9.023421 41 H 7.731023 8.626946 8.603428 7.672005 6.668972 42 H 4.038680 4.978666 5.062841 4.154388 2.933250 43 H 4.374615 5.592484 6.075180 5.438656 4.164452 21 22 23 24 25 21 C 0.000000 22 C 1.380212 0.000000 23 C 3.795431 2.432028 0.000000 24 C 3.530805 2.226248 1.402693 0.000000 25 C 4.806904 3.603194 2.543927 1.465327 0.000000 26 C 6.021912 4.726331 3.002940 2.502145 1.402797 27 C 7.223301 5.984921 4.386914 3.771020 2.422846 28 C 7.427058 6.336368 5.207159 4.263699 2.798514 29 C 6.485315 5.554141 4.962908 3.754694 2.422863 30 C 5.119183 4.171260 3.792213 2.478368 1.403395 31 C 8.803487 7.745881 6.605840 5.688348 4.223176 32 H 6.532716 7.740158 9.780440 9.932289 11.266849 33 H 4.653124 5.264182 6.575264 7.192692 8.632007 34 H 3.915635 4.709691 6.421917 6.752755 8.134348 35 H 6.147561 7.325995 9.531991 9.296941 10.396405 36 H 1.084989 2.085011 4.462813 3.871093 4.928846 37 H 4.842656 3.495803 1.081594 2.236387 2.927917 38 H 6.195266 4.833992 2.689073 2.736956 2.165992 39 H 8.156234 6.872547 5.039210 4.647393 3.406817 40 H 6.972486 6.199824 5.911383 4.624761 3.407494 41 H 4.494171 3.785628 4.071397 2.670117 2.149201 42 H 2.684119 3.810046 5.955271 5.782048 6.970000 43 H 2.784888 3.414940 5.050842 5.268409 6.582143 26 27 28 29 30 26 C 0.000000 27 C 1.384622 0.000000 28 C 2.411832 1.403421 0.000000 29 C 2.791887 2.430619 1.404063 0.000000 30 C 2.418303 2.791696 2.411655 1.383862 0.000000 31 C 3.713460 2.448923 1.424663 2.450800 3.714044 32 H 12.395361 13.644102 13.874516 12.881362 11.555620 33 H 9.466143 10.818744 11.397298 10.721502 9.356177 34 H 9.148190 10.440172 10.826790 9.991008 8.635540 35 H 11.665161 12.738318 12.681359 11.528273 10.338052 36 H 6.255267 7.331305 7.328777 6.237771 4.936871 37 H 2.860919 4.191361 5.247279 5.290787 4.308318 38 H 1.085078 2.130600 3.388851 3.876889 3.408279 39 H 2.147368 1.084359 2.158799 3.412292 3.876035 40 H 3.876478 3.412111 2.159087 1.084615 2.147461 41 H 3.397081 3.876027 3.398718 2.145982 1.084413 42 H 8.147393 9.301185 9.441158 8.449877 7.166242 43 H 7.555973 8.813818 9.211378 8.436337 7.115084 31 32 33 34 35 31 C 0.000000 32 H 15.228324 0.000000 33 H 12.810528 4.164008 0.000000 34 H 12.216122 4.933520 3.589234 0.000000 35 H 13.917590 5.385278 6.997125 4.274434 0.000000 36 H 8.643548 6.716497 5.449294 4.528254 5.949031 37 H 6.572504 10.622445 7.179010 7.186863 10.484371 38 H 4.577464 12.385263 9.175629 9.049486 11.910422 39 H 2.671176 14.523084 11.525115 11.255342 13.713878 40 H 2.673250 13.232920 11.364283 10.509012 11.664442 41 H 4.593764 10.818333 8.945079 8.073810 9.455379 42 H 10.761120 4.605313 3.834958 4.499283 6.087340 43 H 10.583229 5.162596 2.768467 4.405928 7.145079 36 37 38 39 40 36 H 0.000000 37 H 5.541533 0.000000 38 H 6.601839 2.178890 0.000000 39 H 8.330967 4.630851 2.454666 0.000000 40 H 6.567401 6.318469 4.961449 4.306315 0.000000 41 H 4.131536 4.798378 4.301273 4.960380 2.480191 42 H 2.718990 6.915929 8.296165 10.219215 8.813945 43 H 3.393727 5.859144 7.483124 9.616296 8.997994 41 42 43 41 H 0.000000 42 H 6.461478 0.000000 43 H 6.643255 1.781880 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): 0.3450488 0.0570238 0.0542928 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 2809.4615405507 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 : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ 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-127091.chk" B after Tr= 0.000052 -0.000026 0.000013 Rot= 1.000000 0.000000 -0.000000 -0.000002 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36981363. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 733. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 3328 1160. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 733. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2556 372. Error on total polarization charges = 0.00950 SCF Done: E(RM06L) = -1754.61657232 A.U. after 6 cycles NFock= 6 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 -0.000001555 0.000000218 0.000000346 2 9 0.000002024 -0.000000282 -0.000000713 3 9 0.000001656 -0.000000968 -0.000000662 4 8 0.000000203 -0.000000810 0.000000407 5 1 -0.000000396 -0.000000126 0.000000340 6 7 0.000001850 -0.000002424 0.000001191 7 7 0.000002327 -0.000002038 0.000000803 8 7 0.000001147 -0.000001949 0.000000740 9 7 -0.000000425 0.000000536 -0.000000381 10 7 -0.000002588 0.000002828 -0.000001182 11 6 0.000001101 -0.000002333 0.000001187 12 6 0.000000435 -0.000001818 0.000001310 13 6 0.000000280 -0.000001556 0.000001021 14 6 0.000000292 -0.000000032 0.000000057 15 6 0.000001417 -0.000000840 -0.000000074 16 6 0.000001512 -0.000000275 -0.000000210 17 6 0.000001911 -0.000000191 -0.000000597 18 6 0.000002682 -0.000000562 -0.000000805 19 6 0.000002478 -0.000000601 -0.000000966 20 6 0.000002204 -0.000000271 -0.000000012 21 6 0.000000433 -0.000000354 -0.000000099 22 6 -0.000000393 0.000000295 0.000000345 23 6 -0.000001700 0.000000621 0.000000065 24 6 -0.000001515 0.000000924 0.000000300 25 6 -0.000001669 0.000001417 -0.000000409 26 6 -0.000002332 0.000001612 -0.000000005 27 6 -0.000002699 0.000002118 -0.000000355 28 6 -0.000002100 0.000002029 -0.000000889 29 6 -0.000001344 0.000001747 -0.000000720 30 6 -0.000001181 0.000001247 -0.000000687 31 6 -0.000002414 0.000002623 -0.000000611 32 1 0.000002481 -0.000002704 0.000000887 33 1 0.000000040 -0.000001908 0.000001461 34 1 0.000000709 -0.000000489 -0.000000149 35 1 0.000003115 -0.000000221 -0.000001259 36 1 0.000000631 -0.000000104 -0.000000151 37 1 -0.000002476 0.000000748 0.000000571 38 1 -0.000002807 0.000001333 0.000000159 39 1 -0.000003291 0.000002098 -0.000000119 40 1 -0.000000959 0.000002027 -0.000001100 41 1 -0.000000493 0.000001296 -0.000000773 42 1 0.000001083 -0.000001371 0.000000619 43 1 0.000000323 -0.000001491 0.000001123 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003291 RMS 0.000001381 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000493 RMS 0.000000089 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 20 DE= 2.50D-11 DEPred=-4.95D-12 R=-5.05D+00 Trust test=-5.05D+00 RLast= 1.20D-04 DXMaxT set to 1.87D-01 ITU= -1 0 0 0 0 0 0 0 0 0 0 1 1 1 0 1 0 -1 1 0 Eigenvalues --- 0.00225 0.00555 0.00649 0.00958 0.01141 Eigenvalues --- 0.01259 0.01524 0.01579 0.01642 0.01796 Eigenvalues --- 0.01806 0.01828 0.01987 0.02041 0.02048 Eigenvalues --- 0.02072 0.02120 0.02127 0.02136 0.02170 Eigenvalues --- 0.02172 0.02191 0.02206 0.02212 0.02239 Eigenvalues --- 0.02259 0.02271 0.02366 0.02428 0.02450 Eigenvalues --- 0.02461 0.02497 0.03572 0.04568 0.05203 Eigenvalues --- 0.05532 0.06329 0.06588 0.07047 0.07519 Eigenvalues --- 0.08512 0.08545 0.09298 0.12685 0.13538 Eigenvalues --- 0.15355 0.15660 0.15869 0.15984 0.16001 Eigenvalues --- 0.16006 0.16008 0.16023 0.16038 0.16156 Eigenvalues --- 0.16403 0.17531 0.20372 0.21683 0.22105 Eigenvalues --- 0.22920 0.23129 0.23341 0.23659 0.23892 Eigenvalues --- 0.24034 0.24267 0.24726 0.24960 0.24983 Eigenvalues --- 0.25019 0.25174 0.25668 0.26088 0.26246 Eigenvalues --- 0.26657 0.30645 0.32221 0.34063 0.34231 Eigenvalues --- 0.34261 0.34621 0.34853 0.35027 0.35097 Eigenvalues --- 0.35143 0.35187 0.35281 0.35462 0.35655 Eigenvalues --- 0.35941 0.36279 0.37043 0.37920 0.39769 Eigenvalues --- 0.40467 0.41474 0.41736 0.41836 0.42306 Eigenvalues --- 0.43505 0.43955 0.44707 0.45160 0.45491 Eigenvalues --- 0.45671 0.46432 0.46674 0.46788 0.48716 Eigenvalues --- 0.48873 0.50905 0.51096 0.51448 0.52379 Eigenvalues --- 0.53099 0.54285 0.54794 0.55750 0.56130 Eigenvalues --- 0.59025 0.65870 1.22532 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 20 19 18 17 16 15 14 13 12 11 RFO step: Lambda=-1.01214269D-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= 2.25269235D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003881 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 3.37646 -0.00000 0.00000 0.00000 0.00000 3.37646 R2 3.19301 -0.00000 0.00000 -0.00000 -0.00000 3.19301 R3 2.55209 -0.00000 0.00000 -0.00000 -0.00000 2.55209 R4 2.59442 -0.00000 0.00000 -0.00000 -0.00000 2.59442 R5 1.82740 0.00000 0.00000 0.00000 0.00000 1.82740 R6 2.67688 0.00000 0.00000 0.00000 0.00000 2.67688 R7 2.57149 0.00000 0.00000 0.00000 0.00000 2.57149 R8 2.49890 0.00000 0.00000 0.00000 0.00000 2.49890 R9 2.57347 0.00000 0.00000 0.00000 0.00000 2.57347 R10 2.50383 -0.00000 0.00000 -0.00000 -0.00000 2.50383 R11 2.55171 -0.00000 0.00000 -0.00000 -0.00000 2.55171 R12 2.72689 0.00000 0.00000 0.00000 0.00000 2.72689 R13 2.53997 -0.00000 0.00000 -0.00000 -0.00000 2.53997 R14 2.53782 0.00000 0.00000 0.00000 0.00000 2.53782 R15 2.20880 -0.00000 0.00000 -0.00000 -0.00000 2.20880 R16 2.04354 0.00000 0.00000 0.00000 0.00000 2.04354 R17 2.04129 0.00000 0.00000 0.00000 0.00000 2.04129 R18 2.93057 -0.00000 0.00000 -0.00000 -0.00000 2.93057 R19 2.05668 0.00000 0.00000 0.00000 0.00000 2.05668 R20 2.06513 0.00000 0.00000 0.00000 0.00000 2.06513 R21 2.94941 -0.00000 0.00000 -0.00000 -0.00000 2.94941 R22 2.79091 -0.00000 0.00000 -0.00000 -0.00000 2.79091 R23 2.63832 -0.00000 0.00000 -0.00000 -0.00000 2.63832 R24 2.63512 0.00000 0.00000 0.00000 0.00000 2.63512 R25 2.62346 0.00000 0.00000 0.00000 0.00000 2.62346 R26 2.04695 0.00000 0.00000 0.00000 0.00000 2.04695 R27 2.63867 -0.00000 0.00000 -0.00000 -0.00000 2.63867 R28 2.60732 -0.00000 0.00000 -0.00000 -0.00000 2.60732 R29 2.05805 0.00000 0.00000 0.00000 0.00000 2.05805 R30 2.58723 0.00000 0.00000 0.00000 0.00000 2.58723 R31 2.60822 -0.00000 0.00000 0.00000 0.00000 2.60822 R32 2.05033 0.00000 0.00000 0.00000 0.00000 2.05033 R33 2.65071 0.00000 0.00000 -0.00000 -0.00000 2.65071 R34 2.04392 0.00000 0.00000 0.00000 0.00000 2.04392 R35 2.76907 -0.00000 0.00000 -0.00000 -0.00000 2.76907 R36 2.65090 0.00000 0.00000 0.00000 0.00000 2.65090 R37 2.65203 -0.00000 0.00000 -0.00000 -0.00000 2.65203 R38 2.61656 0.00000 0.00000 0.00000 0.00000 2.61656 R39 2.05050 0.00000 0.00000 0.00000 0.00000 2.05050 R40 2.65208 -0.00000 0.00000 -0.00000 -0.00000 2.65208 R41 2.04914 0.00000 0.00000 0.00000 0.00000 2.04914 R42 2.65329 -0.00000 0.00000 -0.00000 -0.00000 2.65329 R43 2.69222 0.00000 0.00000 0.00000 0.00000 2.69222 R44 2.61512 0.00000 0.00000 0.00000 0.00000 2.61512 R45 2.04962 0.00000 0.00000 0.00000 0.00000 2.04962 R46 2.04924 0.00000 0.00000 0.00000 0.00000 2.04924 A1 1.54882 -0.00000 0.00000 -0.00000 -0.00000 1.54882 A2 1.89563 -0.00000 0.00000 -0.00000 -0.00000 1.89563 A3 1.78266 -0.00000 0.00000 -0.00000 -0.00000 1.78266 A4 1.77499 -0.00000 0.00000 -0.00000 -0.00000 1.77499 A5 1.91577 0.00000 0.00000 0.00000 0.00000 1.91577 A6 2.10554 0.00000 0.00000 0.00000 0.00000 2.10554 A7 2.25408 -0.00000 0.00000 -0.00000 -0.00000 2.25408 A8 1.95288 0.00000 0.00000 -0.00000 -0.00000 1.95288 A9 2.02167 0.00000 0.00000 0.00000 0.00000 2.02167 A10 2.14698 -0.00000 0.00000 -0.00000 -0.00000 2.14698 A11 2.11449 0.00000 0.00000 0.00000 0.00000 2.11449 A12 1.92955 -0.00000 0.00000 0.00000 0.00000 1.92955 A13 2.21864 0.00000 0.00000 0.00000 0.00000 2.21864 A14 2.13499 -0.00000 0.00000 -0.00000 -0.00000 2.13499 A15 1.94400 -0.00000 0.00000 -0.00000 -0.00000 1.94400 A16 1.88163 0.00000 0.00000 -0.00000 -0.00000 1.88163 A17 1.91154 -0.00000 0.00000 0.00000 0.00000 1.91154 A18 1.92798 -0.00000 0.00000 -0.00000 -0.00000 1.92798 A19 1.88651 0.00000 0.00000 0.00000 0.00000 1.88651 A20 1.91216 -0.00000 0.00000 -0.00000 -0.00000 1.91216 A21 1.81926 0.00000 0.00000 0.00000 0.00000 1.81926 A22 1.94272 0.00000 0.00000 -0.00000 -0.00000 1.94271 A23 1.95881 -0.00000 0.00000 -0.00000 -0.00000 1.95881 A24 1.89897 -0.00000 0.00000 -0.00000 -0.00000 1.89897 A25 1.93186 -0.00000 0.00000 -0.00000 -0.00000 1.93186 A26 1.91005 0.00000 0.00000 0.00000 0.00000 1.91005 A27 2.08993 0.00000 0.00000 -0.00000 -0.00000 2.08993 A28 2.12127 0.00000 0.00000 0.00000 0.00000 2.12127 A29 2.06564 -0.00000 0.00000 -0.00000 -0.00000 2.06564 A30 2.07793 0.00000 0.00000 0.00000 0.00000 2.07793 A31 2.12477 0.00000 0.00000 0.00000 0.00000 2.12477 A32 2.07910 -0.00000 0.00000 -0.00000 -0.00000 2.07910 A33 2.06681 -0.00000 0.00000 -0.00000 -0.00000 2.06681 A34 2.08700 0.00000 0.00000 0.00000 0.00000 2.08700 A35 2.12873 0.00000 0.00000 -0.00000 -0.00000 2.12873 A36 2.06163 -0.00000 0.00000 -0.00000 -0.00000 2.06163 A37 2.07087 0.00000 0.00000 0.00000 0.00000 2.07087 A38 2.14999 -0.00000 0.00000 -0.00000 -0.00000 2.14999 A39 2.10246 0.00000 0.00000 0.00000 0.00000 2.10246 A40 2.05554 0.00000 0.00000 0.00000 0.00000 2.05554 A41 2.09795 -0.00000 0.00000 -0.00000 -0.00000 2.09795 A42 2.12802 -0.00000 0.00000 -0.00000 -0.00000 2.12802 A43 2.23322 -0.00000 0.00000 -0.00000 -0.00000 2.23322 A44 2.04284 0.00000 0.00000 0.00000 0.00000 2.04284 A45 2.00688 -0.00000 0.00000 -0.00000 -0.00000 2.00688 A46 1.96732 0.00000 0.00000 0.00000 0.00000 1.96732 A47 2.18594 -0.00000 0.00000 -0.00000 -0.00000 2.18594 A48 2.12847 0.00000 0.00000 0.00000 0.00000 2.12847 A49 1.95246 -0.00000 0.00000 -0.00000 -0.00000 1.95246 A50 2.09836 0.00000 0.00000 0.00000 0.00000 2.09836 A51 2.23232 -0.00000 0.00000 -0.00000 -0.00000 2.23232 A52 2.00311 -0.00000 0.00000 0.00000 0.00000 2.00311 A53 2.09870 -0.00000 0.00000 0.00000 0.00000 2.09871 A54 2.18136 0.00000 0.00000 -0.00000 -0.00000 2.18136 A55 2.11991 -0.00000 0.00000 -0.00000 -0.00000 2.11991 A56 2.08576 0.00000 0.00000 0.00000 0.00000 2.08576 A57 2.07751 -0.00000 0.00000 0.00000 0.00000 2.07751 A58 2.10717 -0.00000 0.00000 -0.00000 -0.00000 2.10717 A59 2.10358 -0.00000 0.00000 -0.00000 -0.00000 2.10358 A60 2.07242 0.00000 0.00000 0.00000 0.00000 2.07242 A61 2.09053 0.00000 0.00000 0.00000 0.00000 2.09053 A62 2.10085 -0.00000 0.00000 -0.00000 -0.00000 2.10085 A63 2.09181 0.00000 0.00000 0.00000 0.00000 2.09181 A64 2.09335 0.00000 0.00000 0.00000 0.00000 2.09335 A65 2.09398 0.00000 0.00000 -0.00000 -0.00000 2.09398 A66 2.09585 -0.00000 0.00000 0.00000 0.00000 2.09585 A67 2.09041 0.00000 0.00000 -0.00000 -0.00000 2.09041 A68 2.09099 -0.00000 0.00000 -0.00000 -0.00000 2.09099 A69 2.10178 -0.00000 0.00000 0.00000 0.00000 2.10178 A70 2.10740 -0.00000 0.00000 -0.00000 -0.00000 2.10740 A71 2.07618 0.00000 0.00000 0.00000 0.00000 2.07618 A72 2.09961 -0.00000 0.00000 -0.00000 -0.00000 2.09961 A73 3.14150 0.00000 0.00000 -0.00000 -0.00000 3.14150 A74 3.14175 -0.00000 0.00000 -0.00000 -0.00000 3.14175 D1 -0.01458 -0.00000 0.00000 -0.00000 -0.00000 -0.01458 D2 3.06972 -0.00000 0.00000 -0.00000 -0.00000 3.06972 D3 0.00532 0.00000 0.00000 0.00000 0.00000 0.00532 D4 3.13743 0.00000 0.00000 -0.00000 -0.00000 3.13742 D5 -2.98185 -0.00000 0.00000 -0.00000 -0.00000 -2.98185 D6 -0.93768 -0.00000 0.00000 -0.00000 -0.00000 -0.93769 D7 1.20990 -0.00000 0.00000 -0.00000 -0.00000 1.20989 D8 0.00327 0.00000 0.00000 0.00001 0.00001 0.00328 D9 3.13451 0.00000 0.00000 -0.00000 -0.00000 3.13451 D10 -0.01181 -0.00000 0.00000 -0.00000 -0.00000 -0.01181 D11 3.13366 -0.00000 0.00000 -0.00000 -0.00000 3.13365 D12 -0.01333 0.00000 0.00000 0.00000 0.00000 -0.01332 D13 -3.03284 0.00000 0.00000 0.00000 0.00000 -3.03283 D14 0.00624 -0.00000 0.00000 -0.00001 -0.00001 0.00623 D15 -3.12521 0.00000 0.00000 -0.00000 -0.00000 -3.12521 D16 0.01672 0.00000 0.00000 -0.00000 -0.00000 0.01672 D17 -3.12852 -0.00000 0.00000 -0.00000 -0.00000 -3.12852 D18 3.02279 0.00000 0.00000 -0.00000 -0.00000 3.02279 D19 -0.12245 -0.00000 0.00000 -0.00000 -0.00000 -0.12245 D20 1.72589 -0.00000 0.00000 0.00000 0.00000 1.72589 D21 -0.39196 0.00000 0.00000 0.00000 0.00000 -0.39196 D22 -2.47139 0.00000 0.00000 0.00000 0.00000 -2.47138 D23 -1.26738 -0.00000 0.00000 0.00000 0.00000 -1.26738 D24 2.89796 0.00000 0.00000 0.00000 0.00000 2.89796 D25 0.81853 0.00000 0.00000 0.00000 0.00000 0.81853 D26 0.01999 0.00000 0.00000 0.00000 0.00000 0.01999 D27 -3.06647 0.00000 0.00000 0.00000 0.00000 -3.06646 D28 -0.01622 0.00000 0.00000 -0.00000 -0.00000 -0.01623 D29 3.13144 -0.00000 0.00000 0.00000 0.00000 3.13144 D30 1.18768 0.00000 0.00000 -0.00000 -0.00000 1.18768 D31 -0.88655 0.00000 0.00000 -0.00000 -0.00000 -0.88655 D32 -2.98597 -0.00000 0.00000 -0.00000 -0.00000 -2.98597 D33 -3.00489 0.00000 0.00000 -0.00000 -0.00000 -3.00489 D34 1.20406 0.00000 0.00000 -0.00000 -0.00000 1.20406 D35 -0.89536 -0.00000 0.00000 -0.00000 -0.00000 -0.89536 D36 -0.91303 0.00000 0.00000 -0.00000 -0.00000 -0.91303 D37 -2.98726 0.00000 0.00000 -0.00000 -0.00000 -2.98726 D38 1.19650 -0.00000 0.00000 -0.00000 -0.00000 1.19650 D39 -0.08446 -0.00000 0.00000 -0.00000 -0.00000 -0.08447 D40 -3.10326 -0.00000 0.00000 -0.00000 -0.00000 -3.10326 D41 1.91061 -0.00000 0.00000 -0.00000 -0.00000 1.91060 D42 -1.10819 -0.00000 0.00000 -0.00000 -0.00000 -1.10819 D43 -2.25972 -0.00000 0.00000 -0.00000 -0.00000 -2.25973 D44 1.00467 -0.00000 0.00000 -0.00000 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D63 -3.12033 0.00000 0.00000 0.00000 0.00000 -3.12033 D64 0.06007 0.00000 0.00000 0.00000 0.00000 0.06007 D65 0.06058 -0.00000 0.00000 0.00000 0.00000 0.06058 D66 -3.04220 -0.00000 0.00000 -0.00000 -0.00000 -3.04220 D67 -0.02955 -0.00000 0.00000 -0.00000 -0.00000 -0.02955 D68 3.07135 0.00000 0.00000 0.00000 0.00000 3.07135 D69 3.05330 -0.00000 0.00000 -0.00000 -0.00000 3.05330 D70 -0.02460 0.00000 0.00000 0.00000 0.00000 -0.02460 D71 0.03433 -0.00000 0.00000 -0.00000 -0.00000 0.03433 D72 3.11364 -0.00000 0.00000 -0.00000 -0.00000 3.11364 D73 -3.08257 -0.00000 0.00000 -0.00000 -0.00000 -3.08258 D74 -0.00327 -0.00000 0.00000 -0.00000 -0.00000 -0.00327 D75 0.00488 -0.00000 0.00000 -0.00000 -0.00000 0.00488 D76 3.14007 -0.00000 0.00000 -0.00000 -0.00000 3.14007 D77 -3.12632 0.00000 0.00000 0.00001 0.00001 -3.12632 D78 0.00887 0.00000 0.00000 0.00000 0.00000 0.00887 D79 -3.08635 0.00000 0.00000 0.00007 0.00007 -3.08629 D80 0.05233 0.00000 0.00000 0.00006 0.00006 0.05240 D81 0.06197 0.00000 0.00000 0.00007 0.00007 0.06204 D82 -3.08253 0.00000 0.00000 0.00007 0.00007 -3.08246 D83 3.14035 -0.00000 0.00000 -0.00000 -0.00000 3.14035 D84 0.00436 0.00000 0.00000 0.00000 0.00000 0.00437 D85 0.00165 0.00000 0.00000 0.00000 0.00000 0.00165 D86 -3.13434 0.00000 0.00000 0.00001 0.00001 -3.13433 D87 -3.14048 0.00000 0.00000 0.00000 0.00000 -3.14048 D88 0.00145 0.00000 0.00000 0.00000 0.00000 0.00145 D89 -0.00173 -0.00000 0.00000 -0.00000 -0.00000 -0.00173 D90 3.14021 -0.00000 0.00000 -0.00000 -0.00000 3.14021 D91 -0.00065 -0.00000 0.00000 -0.00000 -0.00000 -0.00065 D92 -3.14019 0.00000 0.00000 0.00000 0.00000 -3.14019 D93 3.13544 -0.00000 0.00000 -0.00000 -0.00000 3.13543 D94 -0.00411 -0.00000 0.00000 -0.00000 -0.00000 -0.00411 D95 -0.00030 0.00000 0.00000 0.00000 0.00000 -0.00030 D96 -3.14050 0.00000 0.00000 0.00000 0.00000 -3.14050 D97 3.13925 -0.00000 0.00000 -0.00000 -0.00000 3.13925 D98 -0.00095 0.00000 0.00000 -0.00000 -0.00000 -0.00095 D99 0.00023 -0.00000 0.00000 -0.00000 -0.00000 0.00023 D100 -3.14135 -0.00000 0.00000 -0.00000 -0.00000 -3.14135 D101 3.14043 -0.00000 0.00000 -0.00000 -0.00000 3.14042 D102 -0.00115 -0.00000 0.00000 -0.00000 -0.00000 -0.00115 D103 0.00080 0.00000 0.00000 0.00000 0.00000 0.00080 D104 -3.14114 0.00000 0.00000 0.00000 0.00000 -3.14114 D105 -3.14081 0.00000 0.00000 0.00000 0.00000 -3.14081 D106 0.00044 0.00000 0.00000 0.00000 0.00000 0.00044 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000239 0.000006 NO RMS Displacement 0.000039 0.000004 NO Predicted change in Energy=-2.843088D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.177074 5.356961 7.775486 2 9 0 0.039231 7.367330 1.071630 3 9 0 2.830194 10.167873 4.825000 4 8 0 2.569968 5.935523 5.052582 5 1 0 1.620284 5.753277 5.048675 6 7 0 4.944806 6.169238 1.650248 7 7 0 4.797976 8.215376 2.635294 8 7 0 4.641615 7.222449 3.554104 9 7 0 1.773862 7.737774 8.787030 10 7 0 0.080884 9.098205 16.079153 11 6 0 4.979778 7.523324 1.520144 12 6 0 4.720318 6.019979 2.944839 13 6 0 4.280630 7.531502 4.916619 14 6 0 2.761288 7.335167 5.157444 15 6 0 1.973204 8.100016 4.048432 16 6 0 1.291494 7.382866 3.063459 17 6 0 0.697475 8.073633 2.015943 18 6 0 0.724188 9.467653 1.940316 19 6 0 1.426825 10.158030 2.906416 20 6 0 2.047063 9.487113 3.926033 21 6 0 2.371903 7.854534 6.484029 22 6 0 2.087720 7.135303 7.627240 23 6 0 1.806922 5.512488 9.416760 24 6 0 1.626868 6.853417 9.786947 25 6 0 1.295698 7.314849 11.137721 26 6 0 1.200730 6.420442 12.214223 27 6 0 0.888226 6.873195 13.484866 28 6 0 0.664177 8.241538 13.701723 29 6 0 0.757896 9.145257 12.631254 30 6 0 1.070978 8.681256 11.365648 31 6 0 0.343678 8.712164 15.007654 32 1 0 5.153695 8.020153 0.575513 33 1 0 4.611726 5.090687 3.484715 34 1 0 1.258345 6.300181 3.066984 35 1 0 0.161972 9.958459 1.147152 36 1 0 2.318799 8.932455 6.595679 37 1 0 1.726089 4.633879 10.042347 38 1 0 1.376316 5.359870 12.066742 39 1 0 0.817615 6.176797 14.313044 40 1 0 0.584533 10.202325 12.801374 41 1 0 1.145991 9.371735 10.532843 42 1 0 4.566448 8.563541 5.110794 43 1 0 4.820518 6.868182 5.596903 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.318036 0.000000 3 F 5.681268 5.451633 0.000000 4 O 2.811282 4.929775 4.246445 0.000000 5 H 2.811153 4.574034 4.582855 0.967020 0.000000 6 N 6.770426 5.082803 5.526275 4.155762 4.772293 7 N 6.439040 5.080343 3.532594 4.000629 4.688717 8 N 5.232024 5.231215 3.684012 2.862401 3.677044 9 N 2.618028 7.916664 4.766435 4.222321 4.235223 10 N 9.345684 15.107065 11.634382 11.738116 11.628832 11 C 7.188712 4.963316 4.747254 4.561405 5.183608 12 C 5.499348 5.218893 4.930781 3.012261 3.755991 13 C 4.162534 5.727160 3.010417 2.343502 3.202649 14 C 3.332978 4.909635 2.852979 1.416546 1.953483 15 C 4.632153 3.624697 2.369287 2.459568 2.575310 16 C 5.204972 2.352826 3.636879 2.772346 2.589352 17 C 6.537725 1.350510 4.101845 4.159196 3.928497 18 C 7.284084 2.373845 3.639639 5.056584 4.925594 19 C 6.879025 3.616609 2.377080 4.872614 4.901892 20 C 5.647419 4.083196 1.372906 3.762491 3.922244 21 C 2.818455 5.913780 2.883391 2.402264 2.653384 22 C 1.786746 6.872130 4.195270 2.881129 2.962683 23 C 1.689669 8.729626 6.618456 4.450534 4.378696 24 C 2.566726 8.873638 6.087243 4.913877 4.864316 25 C 3.989332 10.144341 7.095411 6.368298 6.294469 26 C 4.667614 11.242911 8.443873 7.307466 7.208759 27 C 6.046248 12.452044 9.466754 8.649330 8.541630 28 C 6.762390 12.675727 9.338019 9.151906 9.054326 29 C 6.320106 11.717612 8.141116 8.427472 8.351332 30 C 5.016338 10.428697 6.934331 7.045625 6.984193 31 C 8.180647 14.004073 10.582452 10.572113 10.467378 32 H 8.233619 5.179774 5.298066 5.573641 6.134566 33 H 4.940561 5.649230 5.545091 2.709378 3.440018 34 H 4.889143 2.570308 4.529941 2.407473 2.087392 35 H 8.316804 2.595134 4.548607 6.102035 5.918793 36 H 3.767783 6.177473 2.218803 3.380213 3.603931 37 H 2.421754 9.528432 7.685366 5.225339 5.118692 38 H 4.365329 11.256562 8.813256 7.138251 7.033317 39 H 6.727550 13.317594 10.488190 9.427891 9.308715 40 H 7.160537 12.079795 8.286538 9.065944 8.998397 41 H 4.978409 9.734327 6.004153 6.623332 6.587434 42 H 4.805397 6.183969 2.381205 3.300879 4.072017 43 H 3.744036 6.602117 3.930036 2.496220 3.432937 6 7 8 9 10 6 N 0.000000 7 N 2.275644 0.000000 8 N 2.196781 1.361824 0.000000 9 N 7.965479 6.871479 5.989414 0.000000 10 N 15.505802 14.274722 13.460891 7.608680 0.000000 11 C 1.360772 1.324971 2.083716 7.945534 15.441637 12 C 1.322361 2.218472 1.350308 6.764881 14.265694 13 C 3.600843 2.437165 1.443008 4.615898 12.028906 14 C 4.292734 3.359183 2.473668 3.782988 11.383171 15 C 4.278973 3.160634 2.852175 4.756603 12.219473 16 C 4.100823 3.629300 3.389657 5.754815 13.183939 17 C 4.669076 4.149433 4.318182 6.864330 14.113957 18 C 5.364448 4.318211 4.794945 7.139453 14.158285 19 C 5.464853 3.900266 4.401365 6.368650 13.283666 20 C 4.958267 3.294063 3.463920 5.173405 12.317282 21 C 5.729353 4.563858 3.759732 2.382247 9.942932 22 C 6.694823 5.782004 4.808369 1.344095 8.905908 23 C 8.402164 7.889252 6.732770 2.312910 7.760416 24 C 8.813778 7.940844 6.933485 1.342955 6.857186 25 C 10.229397 9.239489 8.289448 2.435827 5.392020 26 C 11.210654 10.388351 9.353104 3.716113 4.833441 27 C 12.530347 11.610375 10.622144 4.858139 3.511808 28 C 12.955935 11.813332 10.946813 5.063535 2.593508 29 C 12.123094 10.821559 10.058585 4.217968 3.514052 30 C 10.756662 9.504033 8.711934 2.834339 4.834383 31 C 14.354691 13.159136 12.323771 6.456859 1.168845 32 H 2.150483 2.099368 3.125790 8.884370 16.348042 33 H 2.153946 3.243438 2.133100 6.570775 13.971707 34 H 3.951491 4.047631 3.540393 5.920419 13.361583 35 H 6.122647 5.171599 5.774631 8.117719 14.956980 36 H 6.244083 4.727068 4.191751 2.554650 9.745359 37 H 9.118376 8.782257 7.569563 3.348473 7.686348 38 H 11.040496 10.431389 9.305718 4.070501 5.634956 39 H 13.318415 12.504756 11.466087 5.821331 3.492354 40 H 12.634294 11.182587 10.528608 4.858341 3.495223 41 H 10.177794 8.777554 8.095778 2.472229 5.654275 42 H 4.225071 2.510563 2.056080 4.689897 11.862168 43 H 4.009995 3.253701 2.080995 4.496133 11.718135 11 12 13 14 15 11 C 0.000000 12 C 2.087372 0.000000 13 C 3.467696 2.523082 0.000000 14 C 4.264628 3.234678 1.550788 0.000000 15 C 3.970428 3.618164 2.530054 1.560763 0.000000 16 C 4.000624 3.691662 3.520118 2.558778 1.396139 17 C 4.345892 4.611248 4.641856 3.830624 2.399831 18 C 4.697554 5.372577 5.025470 4.364309 2.806176 19 C 4.635397 5.288860 4.368498 3.849218 2.416227 20 C 4.271486 4.486653 3.129617 2.580187 1.394445 21 C 5.617015 4.626717 2.490856 1.476885 2.480192 22 C 6.768396 5.486292 3.509030 2.567787 3.708322 23 C 8.744543 7.115560 5.517873 4.730195 5.961703 24 C 8.945994 7.555031 5.587696 4.790750 5.882560 25 C 10.301150 8.973741 6.903540 6.157278 7.164741 26 C 11.395651 9.923172 7.998453 7.284929 8.372444 27 C 12.661676 11.247448 9.238865 8.547967 9.577503 28 C 12.943380 11.708892 9.526853 8.844438 9.742669 29 C 11.996321 10.922216 8.633044 7.946562 8.731228 30 C 10.656147 9.555632 7.294778 6.573500 7.395506 31 C 14.311523 13.111611 10.895988 10.235604 11.096605 32 H 1.081395 3.130850 4.454910 5.214107 4.709890 33 H 3.148448 1.080205 2.849131 3.355567 4.041737 34 H 4.211633 3.475441 3.751201 2.774898 2.171098 35 H 5.411124 6.286638 6.087885 5.451656 3.892530 36 H 5.901484 5.251518 2.937804 2.194458 2.702010 37 H 9.568873 7.826960 6.418332 5.677223 6.928361 38 H 11.353246 9.737926 8.017186 7.318356 8.494585 39 H 13.520171 12.020473 10.105469 9.431050 10.506970 40 H 12.400055 11.478154 9.108446 8.449173 9.108354 41 H 9.967111 9.032602 6.689873 5.970905 6.659515 42 H 3.761072 3.344361 1.088348 2.183960 2.840491 43 H 4.132135 2.786204 1.092821 2.156762 3.467329 16 17 18 19 20 16 C 0.000000 17 C 1.388275 0.000000 18 C 2.435083 1.396326 0.000000 19 C 2.782896 2.381093 1.379734 0.000000 20 C 2.396409 2.732720 2.386095 1.369103 0.000000 21 C 3.618017 4.776557 5.095336 4.358736 3.051914 22 C 4.639327 5.856611 6.296045 5.644452 4.385384 23 C 6.642922 7.909641 8.527184 8.006880 6.782581 24 C 6.752635 7.920934 8.319777 7.635588 6.439195 25 C 8.074549 9.172810 9.463268 8.709492 7.569129 26 C 9.201683 10.343655 10.726870 10.032744 8.877772 27 C 10.441653 11.533153 11.833628 11.089808 9.977312 28 C 10.691281 11.687033 11.825297 10.990597 9.951278 29 C 9.743380 10.669436 10.695851 9.800289 8.806798 30 C 8.405997 9.376870 9.464437 8.594539 7.546524 31 C 12.055255 13.012204 13.094689 12.235347 11.238523 32 H 4.638169 4.683545 4.855768 4.888066 4.798867 33 H 4.056536 5.135817 6.054416 6.012985 5.108897 34 H 1.083198 2.136444 3.404054 3.864863 3.393608 35 H 3.403195 2.143393 1.089075 2.175933 3.390857 36 H 3.991636 4.933583 4.949912 3.988523 2.740163 37 H 7.513366 8.792787 9.487470 9.029248 7.814487 38 H 9.228153 10.432827 10.947313 10.341009 9.151785 39 H 11.323971 12.443115 12.803236 12.096798 10.970858 40 H 10.162486 10.994071 10.886773 9.930841 9.023424 41 H 7.731007 8.626924 8.603409 7.671996 6.668971 42 H 4.038676 4.978661 5.062837 4.154385 2.933249 43 H 4.374613 5.592483 6.075179 5.438656 4.164452 21 22 23 24 25 21 C 0.000000 22 C 1.380212 0.000000 23 C 3.795431 2.432028 0.000000 24 C 3.530805 2.226248 1.402693 0.000000 25 C 4.806904 3.603194 2.543926 1.465327 0.000000 26 C 6.021909 4.726329 3.002939 2.502145 1.402797 27 C 7.223299 5.984920 4.386913 3.771019 2.422846 28 C 7.427059 6.336369 5.207157 4.263698 2.798513 29 C 6.485319 5.554143 4.962906 3.754694 2.422863 30 C 5.119188 4.171262 3.792212 2.478368 1.403395 31 C 8.803489 7.745882 6.605839 5.688348 4.223176 32 H 6.532714 7.740156 9.780436 9.932286 11.266847 33 H 4.653121 5.264178 6.575257 7.192685 8.632000 34 H 3.915638 4.709695 6.421920 6.752761 8.134355 35 H 6.147564 7.325998 9.531996 9.296949 10.396416 36 H 1.084989 2.085011 4.462813 3.871093 4.928847 37 H 4.842657 3.495804 1.081594 2.236386 2.927915 38 H 6.195258 4.833987 2.689073 2.736955 2.165992 39 H 8.156230 6.872545 5.039209 4.647393 3.406817 40 H 6.972493 6.199827 5.911381 4.624762 3.407494 41 H 4.494181 3.785632 4.071395 2.670118 2.149201 42 H 2.684119 3.810047 5.955271 5.782046 6.969999 43 H 2.784887 3.414939 5.050839 5.268404 6.582137 26 27 28 29 30 26 C 0.000000 27 C 1.384622 0.000000 28 C 2.411833 1.403421 0.000000 29 C 2.791887 2.430619 1.404063 0.000000 30 C 2.418304 2.791696 2.411655 1.383863 0.000000 31 C 3.713460 2.448923 1.424663 2.450801 3.714045 32 H 12.395345 13.644088 13.874515 12.881375 11.555633 33 H 9.466121 10.818725 11.397291 10.721507 9.356185 34 H 9.148211 10.440192 10.826799 9.991005 8.635534 35 H 11.665189 12.738347 12.681374 11.528270 10.338046 36 H 6.255264 7.331302 7.328779 6.237778 4.936878 37 H 2.860919 4.191359 5.247275 5.290782 4.308313 38 H 1.085078 2.130601 3.388852 3.876889 3.408279 39 H 2.147369 1.084359 2.158799 3.412292 3.876035 40 H 3.876479 3.412111 2.159087 1.084615 2.147461 41 H 3.397081 3.876027 3.398718 2.145982 1.084413 42 H 8.147369 9.301165 9.441157 8.449898 7.166266 43 H 7.555942 8.813791 9.211372 8.436354 7.115104 31 32 33 34 35 31 C 0.000000 32 H 15.228324 0.000000 33 H 12.810521 4.164008 0.000000 34 H 12.216132 4.933506 3.589225 0.000000 35 H 13.917607 5.385267 6.997122 4.274434 0.000000 36 H 8.643550 6.716497 5.449293 4.528258 5.949036 37 H 6.572500 10.622442 7.179004 7.186866 10.484374 38 H 4.577464 12.385235 9.175593 9.049516 11.910461 39 H 2.671176 14.523062 11.525087 11.255369 13.713918 40 H 2.673250 13.232944 11.364297 10.509001 11.664429 41 H 4.593765 10.818359 8.945099 8.073792 9.455355 42 H 10.761120 4.605313 3.834958 4.499278 6.087336 43 H 10.583223 5.162597 2.768468 4.405926 7.145078 36 37 38 39 40 36 H 0.000000 37 H 5.541533 0.000000 38 H 6.601831 2.178894 0.000000 39 H 8.330962 4.630851 2.454667 0.000000 40 H 6.567412 6.318464 4.961449 4.306315 0.000000 41 H 4.131550 4.798373 4.301273 4.960380 2.480191 42 H 2.718990 6.915931 8.296123 10.219183 8.813982 43 H 3.393726 5.859144 7.483070 9.616255 8.998027 41 42 43 41 H 0.000000 42 H 6.461526 0.000000 43 H 6.643300 1.781880 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): 0.3450497 0.0570237 0.0542927 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2809.4616897555 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 : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ 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-127091.chk" B after Tr= -0.000064 0.000033 -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= 36981363. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1287. Iteration 1 A*A^-1 deviation from orthogonality is 1.86D-15 for 3391 2691. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1287. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2838 1365. Error on total polarization charges = 0.00950 SCF Done: E(RM06L) = -1754.61657232 A.U. after 5 cycles NFock= 5 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 -0.000001254 0.000000202 0.000000420 2 9 0.000001981 -0.000000303 -0.000000756 3 9 0.000001778 -0.000000872 -0.000000432 4 8 -0.000000015 -0.000000754 0.000000433 5 1 -0.000000229 -0.000000141 0.000000215 6 7 0.000001271 -0.000002411 0.000001256 7 7 0.000001439 -0.000002035 0.000000714 8 7 0.000001463 -0.000001994 0.000000828 9 7 -0.000000554 0.000000622 -0.000000276 10 7 -0.000002601 0.000002858 -0.000001094 11 6 0.000002099 -0.000002313 0.000001155 12 6 0.000000373 -0.000001908 0.000001353 13 6 0.000000576 -0.000001432 0.000000975 14 6 0.000000419 -0.000000256 0.000000105 15 6 0.000001327 -0.000000688 -0.000000193 16 6 0.000001346 -0.000000416 -0.000000191 17 6 0.000001991 -0.000000200 -0.000000528 18 6 0.000002655 -0.000000416 -0.000000891 19 6 0.000002479 -0.000000672 -0.000000899 20 6 0.000002112 -0.000000408 -0.000000270 21 6 0.000000338 -0.000000229 -0.000000016 22 6 -0.000000490 0.000000195 0.000000131 23 6 -0.000001885 0.000000593 0.000000262 24 6 -0.000001335 0.000000916 0.000000128 25 6 -0.000001637 0.000001350 -0.000000314 26 6 -0.000002434 0.000001555 -0.000000054 27 6 -0.000002688 0.000001989 -0.000000315 28 6 -0.000002125 0.000002093 -0.000000760 29 6 -0.000001343 0.000001815 -0.000000773 30 6 -0.000001097 0.000001384 -0.000000650 31 6 -0.000002392 0.000002559 -0.000000809 32 1 0.000002488 -0.000002691 0.000000947 33 1 0.000000109 -0.000001847 0.000001395 34 1 0.000000754 -0.000000381 -0.000000087 35 1 0.000003151 -0.000000282 -0.000001201 36 1 0.000000681 -0.000000135 -0.000000190 37 1 -0.000002455 0.000000794 0.000000530 38 1 -0.000002856 0.000001393 0.000000148 39 1 -0.000003282 0.000002145 -0.000000180 40 1 -0.000000932 0.000001963 -0.000001119 41 1 -0.000000492 0.000001241 -0.000000738 42 1 0.000001071 -0.000001425 0.000000655 43 1 0.000000197 -0.000001457 0.000001084 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003282 RMS 0.000001372 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000225 RMS 0.000000046 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 21 DE= -3.46D-11 DEPred=-2.84D-11 R= 1.22D+00 Trust test= 1.22D+00 RLast= 1.35D-04 DXMaxT set to 1.87D-01 ITU= 0 -1 0 0 0 0 0 0 0 0 0 0 1 1 1 0 1 0 -1 1 ITU= 0 Eigenvalues --- 0.00238 0.00520 0.00665 0.00957 0.01136 Eigenvalues --- 0.01254 0.01522 0.01579 0.01671 0.01795 Eigenvalues --- 0.01807 0.01828 0.01985 0.02041 0.02048 Eigenvalues --- 0.02066 0.02119 0.02127 0.02132 0.02170 Eigenvalues --- 0.02172 0.02191 0.02206 0.02212 0.02236 Eigenvalues --- 0.02253 0.02286 0.02363 0.02423 0.02451 Eigenvalues --- 0.02463 0.02539 0.03568 0.04599 0.05202 Eigenvalues --- 0.05535 0.06290 0.06616 0.07042 0.07516 Eigenvalues --- 0.08518 0.08545 0.09279 0.12698 0.13547 Eigenvalues --- 0.15357 0.15603 0.15866 0.15985 0.16000 Eigenvalues --- 0.16005 0.16008 0.16021 0.16036 0.16151 Eigenvalues --- 0.16404 0.17602 0.20337 0.21537 0.22096 Eigenvalues --- 0.22914 0.23126 0.23316 0.23652 0.23904 Eigenvalues --- 0.24032 0.24255 0.24724 0.24950 0.24974 Eigenvalues --- 0.25010 0.25181 0.25666 0.26090 0.26255 Eigenvalues --- 0.26697 0.30621 0.32201 0.34030 0.34142 Eigenvalues --- 0.34275 0.34625 0.34853 0.35028 0.35102 Eigenvalues --- 0.35143 0.35187 0.35280 0.35462 0.35659 Eigenvalues --- 0.35908 0.36298 0.37059 0.37765 0.39796 Eigenvalues --- 0.40430 0.41462 0.41630 0.41824 0.42306 Eigenvalues --- 0.43506 0.43933 0.44630 0.45038 0.45427 Eigenvalues --- 0.45691 0.46433 0.46687 0.46800 0.48709 Eigenvalues --- 0.48866 0.50922 0.51143 0.51529 0.52367 Eigenvalues --- 0.53106 0.54258 0.54746 0.55601 0.56157 Eigenvalues --- 0.59055 0.65795 1.22510 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 21 20 19 18 17 16 15 14 13 12 RFO step: Lambda=-2.67344643D-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= 2.38322129D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000550 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 3.37646 0.00000 0.00000 0.00000 0.00000 3.37646 R2 3.19301 0.00000 0.00000 0.00000 0.00000 3.19301 R3 2.55209 0.00000 0.00000 -0.00000 -0.00000 2.55209 R4 2.59442 -0.00000 0.00000 -0.00000 -0.00000 2.59442 R5 1.82740 0.00000 0.00000 0.00000 0.00000 1.82740 R6 2.67688 0.00000 0.00000 0.00000 0.00000 2.67688 R7 2.57149 0.00000 0.00000 0.00000 0.00000 2.57149 R8 2.49890 0.00000 0.00000 0.00000 0.00000 2.49890 R9 2.57347 0.00000 0.00000 0.00000 0.00000 2.57347 R10 2.50383 -0.00000 0.00000 -0.00000 -0.00000 2.50383 R11 2.55171 -0.00000 0.00000 -0.00000 -0.00000 2.55171 R12 2.72689 0.00000 0.00000 0.00000 0.00000 2.72689 R13 2.53997 -0.00000 0.00000 -0.00000 -0.00000 2.53997 R14 2.53782 0.00000 0.00000 0.00000 0.00000 2.53782 R15 2.20880 -0.00000 0.00000 -0.00000 -0.00000 2.20880 R16 2.04354 0.00000 0.00000 0.00000 0.00000 2.04354 R17 2.04129 0.00000 0.00000 0.00000 0.00000 2.04129 R18 2.93057 -0.00000 0.00000 -0.00000 -0.00000 2.93056 R19 2.05668 0.00000 0.00000 0.00000 0.00000 2.05668 R20 2.06513 0.00000 0.00000 -0.00000 -0.00000 2.06513 R21 2.94941 -0.00000 0.00000 -0.00000 -0.00000 2.94941 R22 2.79091 -0.00000 0.00000 -0.00000 -0.00000 2.79091 R23 2.63832 -0.00000 0.00000 -0.00000 -0.00000 2.63832 R24 2.63512 -0.00000 0.00000 -0.00000 -0.00000 2.63512 R25 2.62346 0.00000 0.00000 0.00000 0.00000 2.62346 R26 2.04695 -0.00000 0.00000 -0.00000 -0.00000 2.04695 R27 2.63867 -0.00000 0.00000 -0.00000 -0.00000 2.63867 R28 2.60732 -0.00000 0.00000 -0.00000 -0.00000 2.60732 R29 2.05805 -0.00000 0.00000 -0.00000 -0.00000 2.05805 R30 2.58723 0.00000 0.00000 -0.00000 -0.00000 2.58723 R31 2.60822 -0.00000 0.00000 0.00000 0.00000 2.60822 R32 2.05033 0.00000 0.00000 0.00000 0.00000 2.05033 R33 2.65071 0.00000 0.00000 0.00000 0.00000 2.65071 R34 2.04392 0.00000 0.00000 0.00000 0.00000 2.04392 R35 2.76907 -0.00000 0.00000 -0.00000 -0.00000 2.76907 R36 2.65090 0.00000 0.00000 0.00000 0.00000 2.65090 R37 2.65203 -0.00000 0.00000 -0.00000 -0.00000 2.65203 R38 2.61656 -0.00000 0.00000 0.00000 0.00000 2.61656 R39 2.05050 0.00000 0.00000 0.00000 0.00000 2.05050 R40 2.65208 0.00000 0.00000 -0.00000 -0.00000 2.65208 R41 2.04914 0.00000 0.00000 0.00000 0.00000 2.04914 R42 2.65329 -0.00000 0.00000 -0.00000 -0.00000 2.65329 R43 2.69222 0.00000 0.00000 0.00000 0.00000 2.69222 R44 2.61512 0.00000 0.00000 0.00000 0.00000 2.61512 R45 2.04962 0.00000 0.00000 -0.00000 -0.00000 2.04962 R46 2.04924 0.00000 0.00000 0.00000 0.00000 2.04924 A1 1.54882 0.00000 0.00000 0.00000 0.00000 1.54882 A2 1.89563 -0.00000 0.00000 -0.00000 -0.00000 1.89563 A3 1.78266 -0.00000 0.00000 0.00000 0.00000 1.78266 A4 1.77499 -0.00000 0.00000 0.00000 0.00000 1.77499 A5 1.91577 0.00000 0.00000 0.00000 0.00000 1.91577 A6 2.10554 -0.00000 0.00000 -0.00000 -0.00000 2.10554 A7 2.25408 -0.00000 0.00000 -0.00000 -0.00000 2.25408 A8 1.95288 0.00000 0.00000 0.00000 0.00000 1.95288 A9 2.02167 0.00000 0.00000 -0.00000 -0.00000 2.02167 A10 2.14698 -0.00000 0.00000 -0.00000 -0.00000 2.14698 A11 2.11449 0.00000 0.00000 0.00000 0.00000 2.11449 A12 1.92955 -0.00000 0.00000 -0.00000 -0.00000 1.92955 A13 2.21864 -0.00000 0.00000 0.00000 0.00000 2.21864 A14 2.13499 0.00000 0.00000 -0.00000 -0.00000 2.13499 A15 1.94400 -0.00000 0.00000 -0.00000 -0.00000 1.94400 A16 1.88163 0.00000 0.00000 -0.00000 -0.00000 1.88163 A17 1.91154 -0.00000 0.00000 0.00000 0.00000 1.91154 A18 1.92798 0.00000 0.00000 -0.00000 -0.00000 1.92798 A19 1.88651 0.00000 0.00000 0.00000 0.00000 1.88651 A20 1.91216 -0.00000 0.00000 -0.00000 -0.00000 1.91216 A21 1.81926 0.00000 0.00000 -0.00000 -0.00000 1.81926 A22 1.94271 -0.00000 0.00000 -0.00000 -0.00000 1.94271 A23 1.95881 0.00000 0.00000 0.00000 0.00000 1.95881 A24 1.89897 0.00000 0.00000 -0.00000 -0.00000 1.89897 A25 1.93186 -0.00000 0.00000 -0.00000 -0.00000 1.93186 A26 1.91005 0.00000 0.00000 0.00000 0.00000 1.91005 A27 2.08993 0.00000 0.00000 0.00000 0.00000 2.08993 A28 2.12127 -0.00000 0.00000 -0.00000 -0.00000 2.12127 A29 2.06564 -0.00000 0.00000 -0.00000 -0.00000 2.06564 A30 2.07793 -0.00000 0.00000 0.00000 0.00000 2.07793 A31 2.12477 0.00000 0.00000 0.00000 0.00000 2.12477 A32 2.07910 -0.00000 0.00000 -0.00000 -0.00000 2.07910 A33 2.06681 -0.00000 0.00000 -0.00000 -0.00000 2.06681 A34 2.08700 -0.00000 0.00000 0.00000 0.00000 2.08700 A35 2.12873 0.00000 0.00000 0.00000 0.00000 2.12873 A36 2.06163 -0.00000 0.00000 -0.00000 -0.00000 2.06163 A37 2.07087 0.00000 0.00000 0.00000 0.00000 2.07087 A38 2.14999 -0.00000 0.00000 0.00000 0.00000 2.14999 A39 2.10246 0.00000 0.00000 0.00000 0.00000 2.10247 A40 2.05554 -0.00000 0.00000 -0.00000 -0.00000 2.05554 A41 2.09795 0.00000 0.00000 0.00000 0.00000 2.09795 A42 2.12802 -0.00000 0.00000 -0.00000 -0.00000 2.12802 A43 2.23322 0.00000 0.00000 0.00000 0.00000 2.23322 A44 2.04284 0.00000 0.00000 0.00000 0.00000 2.04284 A45 2.00688 -0.00000 0.00000 -0.00000 -0.00000 2.00688 A46 1.96732 0.00000 0.00000 -0.00000 -0.00000 1.96732 A47 2.18594 0.00000 0.00000 0.00000 0.00000 2.18594 A48 2.12847 -0.00000 0.00000 -0.00000 -0.00000 2.12847 A49 1.95246 -0.00000 0.00000 -0.00000 -0.00000 1.95246 A50 2.09836 0.00000 0.00000 -0.00000 -0.00000 2.09836 A51 2.23232 0.00000 0.00000 0.00000 0.00000 2.23232 A52 2.00311 -0.00000 0.00000 -0.00000 -0.00000 2.00311 A53 2.09871 -0.00000 0.00000 -0.00000 -0.00000 2.09871 A54 2.18136 0.00000 0.00000 0.00000 0.00000 2.18136 A55 2.11991 -0.00000 0.00000 -0.00000 -0.00000 2.11991 A56 2.08576 0.00000 0.00000 0.00000 0.00000 2.08576 A57 2.07751 0.00000 0.00000 0.00000 0.00000 2.07751 A58 2.10717 -0.00000 0.00000 -0.00000 -0.00000 2.10717 A59 2.10358 -0.00000 0.00000 -0.00000 -0.00000 2.10358 A60 2.07242 0.00000 0.00000 0.00000 0.00000 2.07242 A61 2.09053 -0.00000 0.00000 -0.00000 -0.00000 2.09053 A62 2.10085 -0.00000 0.00000 -0.00000 -0.00000 2.10085 A63 2.09181 0.00000 0.00000 0.00000 0.00000 2.09181 A64 2.09335 0.00000 0.00000 0.00000 0.00000 2.09335 A65 2.09398 0.00000 0.00000 0.00000 0.00000 2.09398 A66 2.09585 -0.00000 0.00000 -0.00000 -0.00000 2.09585 A67 2.09041 0.00000 0.00000 0.00000 0.00000 2.09041 A68 2.09099 0.00000 0.00000 0.00000 0.00000 2.09099 A69 2.10178 -0.00000 0.00000 -0.00000 -0.00000 2.10178 A70 2.10740 -0.00000 0.00000 -0.00000 -0.00000 2.10740 A71 2.07618 0.00000 0.00000 0.00000 0.00000 2.07618 A72 2.09961 -0.00000 0.00000 -0.00000 -0.00000 2.09961 A73 3.14150 0.00000 0.00000 0.00000 0.00000 3.14150 A74 3.14175 -0.00000 0.00000 -0.00000 -0.00000 3.14175 D1 -0.01458 0.00000 0.00000 0.00000 0.00000 -0.01458 D2 3.06972 0.00000 0.00000 0.00000 0.00000 3.06972 D3 0.00532 -0.00000 0.00000 -0.00000 -0.00000 0.00532 D4 3.13742 -0.00000 0.00000 -0.00000 -0.00000 3.13742 D5 -2.98185 -0.00000 0.00000 -0.00000 -0.00000 -2.98186 D6 -0.93769 -0.00000 0.00000 -0.00000 -0.00000 -0.93769 D7 1.20989 0.00000 0.00000 -0.00000 -0.00000 1.20989 D8 0.00328 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D63 -3.12033 0.00000 0.00000 0.00000 0.00000 -3.12033 D64 0.06007 0.00000 0.00000 0.00000 0.00000 0.06007 D65 0.06058 -0.00000 0.00000 -0.00000 -0.00000 0.06058 D66 -3.04220 -0.00000 0.00000 0.00000 0.00000 -3.04220 D67 -0.02955 0.00000 0.00000 0.00000 0.00000 -0.02955 D68 3.07135 0.00000 0.00000 0.00000 0.00000 3.07135 D69 3.05330 0.00000 0.00000 0.00000 0.00000 3.05330 D70 -0.02460 -0.00000 0.00000 -0.00000 -0.00000 -0.02460 D71 0.03433 -0.00000 0.00000 -0.00000 -0.00000 0.03433 D72 3.11364 -0.00000 0.00000 -0.00000 -0.00000 3.11364 D73 -3.08258 -0.00000 0.00000 -0.00000 -0.00000 -3.08258 D74 -0.00327 -0.00000 0.00000 0.00000 0.00000 -0.00327 D75 0.00488 0.00000 0.00000 0.00000 0.00000 0.00488 D76 3.14007 0.00000 0.00000 0.00000 0.00000 3.14007 D77 -3.12632 -0.00000 0.00000 -0.00000 -0.00000 -3.12632 D78 0.00887 -0.00000 0.00000 -0.00000 -0.00000 0.00887 D79 -3.08629 -0.00000 0.00000 -0.00001 -0.00001 -3.08629 D80 0.05240 -0.00000 0.00000 -0.00001 -0.00001 0.05239 D81 0.06204 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0.00000 0.00000 0.00023 D100 -3.14135 -0.00000 0.00000 -0.00000 -0.00000 -3.14135 D101 3.14042 0.00000 0.00000 0.00000 0.00000 3.14042 D102 -0.00115 -0.00000 0.00000 0.00000 0.00000 -0.00115 D103 0.00080 -0.00000 0.00000 -0.00000 -0.00000 0.00080 D104 -3.14114 0.00000 0.00000 -0.00000 -0.00000 -3.14114 D105 -3.14081 -0.00000 0.00000 -0.00000 -0.00000 -3.14081 D106 0.00044 0.00000 0.00000 -0.00000 -0.00000 0.00044 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000032 0.000006 NO RMS Displacement 0.000005 0.000004 NO Predicted change in Energy=-3.701386D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.177083 5.356962 7.775487 2 9 0 0.039230 7.367328 1.071629 3 9 0 2.830190 10.167874 4.825000 4 8 0 2.569969 5.935524 5.052580 5 1 0 1.620286 5.753277 5.048675 6 7 0 4.944808 6.169236 1.650250 7 7 0 4.797973 8.215376 2.635292 8 7 0 4.641615 7.222450 3.554104 9 7 0 1.773864 7.737774 8.787030 10 7 0 0.080880 9.098204 16.079152 11 6 0 4.979781 7.523322 1.520144 12 6 0 4.720317 6.019979 2.944841 13 6 0 4.280629 7.531505 4.916619 14 6 0 2.761288 7.335168 5.157444 15 6 0 1.973203 8.100016 4.048431 16 6 0 1.291493 7.382865 3.063459 17 6 0 0.697473 8.073632 2.015943 18 6 0 0.724184 9.467653 1.940316 19 6 0 1.426820 10.158029 2.906416 20 6 0 2.047059 9.487114 3.926033 21 6 0 2.371902 7.854534 6.484028 22 6 0 2.087723 7.135303 7.627240 23 6 0 1.806928 5.512488 9.416761 24 6 0 1.626872 6.853417 9.786948 25 6 0 1.295700 7.314849 11.137721 26 6 0 1.200722 6.420441 12.214221 27 6 0 0.888217 6.873193 13.484864 28 6 0 0.664176 8.241538 13.701722 29 6 0 0.757905 9.145258 12.631256 30 6 0 1.070987 8.681257 11.365650 31 6 0 0.343676 8.712163 15.007654 32 1 0 5.153700 8.020149 0.575512 33 1 0 4.611724 5.090688 3.484719 34 1 0 1.258345 6.300181 3.066983 35 1 0 0.161968 9.958458 1.147153 36 1 0 2.318794 8.932456 6.595678 37 1 0 1.726097 4.633878 10.042348 38 1 0 1.376302 5.359868 12.066739 39 1 0 0.817598 6.176795 14.313041 40 1 0 0.584547 10.202327 12.801376 41 1 0 1.146007 9.371736 10.532846 42 1 0 4.566445 8.563546 5.110791 43 1 0 4.820518 6.868188 5.596904 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.318039 0.000000 3 F 5.681267 5.451633 0.000000 4 O 2.811284 4.929775 4.246445 0.000000 5 H 2.811155 4.574035 4.582855 0.967020 0.000000 6 N 6.770422 5.082807 5.526278 4.155759 4.772291 7 N 6.439038 5.080340 3.532597 4.000626 4.688715 8 N 5.232021 5.231215 3.684014 2.862398 3.677042 9 N 2.618028 7.916666 4.766434 4.222322 4.235223 10 N 9.345684 15.107065 11.634381 11.738117 11.628832 11 C 7.188710 4.963320 4.747259 4.561403 5.183609 12 C 5.499343 5.218893 4.930782 3.012257 3.755987 13 C 4.162533 5.727160 3.010416 2.343502 3.202649 14 C 3.332979 4.909634 2.852979 1.416546 1.953483 15 C 4.632155 3.624697 2.369287 2.459568 2.575310 16 C 5.204975 2.352826 3.636879 2.772346 2.589353 17 C 6.537728 1.350510 4.101845 4.159196 3.928498 18 C 7.284087 2.373845 3.639639 5.056584 4.925595 19 C 6.879026 3.616609 2.377080 4.872614 4.901892 20 C 5.647421 4.083196 1.372905 3.762490 3.922244 21 C 2.818455 5.913780 2.883391 2.402265 2.653384 22 C 1.786746 6.872132 4.195270 2.881130 2.962683 23 C 1.689670 8.729629 6.618456 4.450536 4.378697 24 C 2.566726 8.873640 6.087243 4.913878 4.864317 25 C 3.989332 10.144342 7.095411 6.368299 6.294469 26 C 4.667614 11.242909 8.443874 7.307467 7.208758 27 C 6.046248 12.452042 9.466753 8.649331 8.541629 28 C 6.762391 12.675727 9.338018 9.151907 9.054325 29 C 6.320106 11.717615 8.141114 8.427472 8.351333 30 C 5.016339 10.428700 6.934329 7.045626 6.984194 31 C 8.180647 14.004072 10.582451 10.572114 10.467378 32 H 8.233618 5.179779 5.298072 5.573640 6.134567 33 H 4.940554 5.649230 5.545090 2.709372 3.440012 34 H 4.889146 2.570308 4.529941 2.407474 2.087393 35 H 8.316807 2.595134 4.548607 6.102035 5.918794 36 H 3.767783 6.177472 2.218802 3.380213 3.603930 37 H 2.421754 9.528434 7.685365 5.225340 5.118693 38 H 4.365329 11.256558 8.813256 7.138252 7.033315 39 H 6.727550 13.317590 10.488191 9.427892 9.308713 40 H 7.160537 12.079799 8.286535 9.065944 8.998398 41 H 4.978410 9.734333 6.004150 6.623333 6.587437 42 H 4.805397 6.183967 2.381202 3.300879 4.072017 43 H 3.744033 6.602118 3.930034 2.496221 3.432938 6 7 8 9 10 6 N 0.000000 7 N 2.275644 0.000000 8 N 2.196781 1.361824 0.000000 9 N 7.965477 6.871479 5.989413 0.000000 10 N 15.505801 14.274723 13.460891 7.608680 0.000000 11 C 1.360772 1.324970 2.083716 7.945535 15.441638 12 C 1.322361 2.218472 1.350308 6.764878 14.265692 13 C 3.600844 2.437165 1.443008 4.615897 12.028906 14 C 4.292734 3.359182 2.473668 3.782988 11.383172 15 C 4.278975 3.160632 2.852175 4.756603 12.219472 16 C 4.100825 3.629297 3.389658 5.754816 13.183939 17 C 4.669080 4.149431 4.318182 6.864331 14.113957 18 C 5.364453 4.318211 4.794946 7.139454 14.158284 19 C 5.464857 3.900267 4.401367 6.368650 13.283665 20 C 4.958271 3.294064 3.463921 5.173405 12.317281 21 C 5.729353 4.563858 3.759732 2.382247 9.942932 22 C 6.694821 5.782003 4.808367 1.344095 8.905908 23 C 8.402161 7.889251 6.732768 2.312910 7.760416 24 C 8.813776 7.940844 6.933484 1.342956 6.857186 25 C 10.229395 9.239489 8.289447 2.435827 5.392020 26 C 11.210654 10.388353 9.353106 3.716113 4.833441 27 C 12.530346 11.610377 10.622145 4.858139 3.511808 28 C 12.955934 11.813333 10.946813 5.063535 2.593508 29 C 12.123091 10.821558 10.058582 4.217968 3.514052 30 C 10.756660 9.504032 8.711931 2.834339 4.834383 31 C 14.354690 13.159137 12.323771 6.456859 1.168845 32 H 2.150483 2.099368 3.125790 8.884371 16.348044 33 H 2.153946 3.243438 2.133100 6.570769 13.971702 34 H 3.951492 4.047628 3.540393 5.920420 13.361583 35 H 6.122652 5.171599 5.774633 8.117720 14.956979 36 H 6.244084 4.727070 4.191752 2.554650 9.745358 37 H 9.118373 8.782256 7.569561 3.348473 7.686348 38 H 11.040496 10.431393 9.305720 4.070501 5.634956 39 H 13.318415 12.504760 11.466090 5.821331 3.492354 40 H 12.634291 11.182585 10.528604 4.858340 3.495223 41 H 10.177790 8.777550 8.095773 2.472228 5.654275 42 H 4.225071 2.510563 2.056080 4.689897 11.862170 43 H 4.009995 3.253701 2.080995 4.496130 11.718134 11 12 13 14 15 11 C 0.000000 12 C 2.087372 0.000000 13 C 3.467696 2.523082 0.000000 14 C 4.264629 3.234675 1.550788 0.000000 15 C 3.970431 3.618162 2.530054 1.560762 0.000000 16 C 4.000627 3.691661 3.520118 2.558778 1.396139 17 C 4.345897 4.611248 4.641856 3.830624 2.399831 18 C 4.697560 5.372578 5.025469 4.364309 2.806176 19 C 4.635403 5.288861 4.368497 3.849217 2.416227 20 C 4.271491 4.486654 3.129616 2.580187 1.394445 21 C 5.617017 4.626715 2.490855 1.476885 2.480193 22 C 6.768396 5.486288 3.509029 2.567787 3.708323 23 C 8.744542 7.115555 5.517872 4.730196 5.961704 24 C 8.945994 7.555028 5.587695 4.790751 5.882561 25 C 10.301150 8.973737 6.903539 6.157278 7.164742 26 C 11.395653 9.923171 7.998456 7.284930 8.372444 27 C 12.661678 11.247446 9.238867 8.547967 9.577503 28 C 12.943381 11.708889 9.526853 8.844438 9.742669 29 C 11.996321 10.922211 8.633042 7.946561 8.731229 30 C 10.656147 9.555628 7.294774 6.573500 7.395507 31 C 14.311524 13.111609 10.895987 10.235605 11.096605 32 H 1.081395 3.130850 4.454911 5.214109 4.709895 33 H 3.148448 1.080205 2.849131 3.355564 4.041735 34 H 4.211635 3.475439 3.751201 2.774898 2.171098 35 H 5.411131 6.286640 6.087885 5.451655 3.892531 36 H 5.901487 5.251518 2.937805 2.194458 2.702010 37 H 9.568871 7.826955 6.418331 5.677224 6.928363 38 H 11.353249 9.737926 8.017191 7.318358 8.494584 39 H 13.520174 12.020473 10.105472 9.431051 10.506970 40 H 12.400054 11.478149 9.108442 8.449172 9.108354 41 H 9.967109 9.032596 6.689867 5.970904 6.659517 42 H 3.761072 3.344361 1.088348 2.183960 2.840489 43 H 4.132134 2.786205 1.092821 2.156763 3.467329 16 17 18 19 20 16 C 0.000000 17 C 1.388275 0.000000 18 C 2.435083 1.396326 0.000000 19 C 2.782896 2.381092 1.379734 0.000000 20 C 2.396409 2.732720 2.386095 1.369103 0.000000 21 C 3.618017 4.776557 5.095336 4.358736 3.051914 22 C 4.639329 5.856613 6.296046 5.644453 4.385385 23 C 6.642924 7.909643 8.527186 8.006881 6.782581 24 C 6.752637 7.920936 8.319778 7.635588 6.439196 25 C 8.074550 9.172811 9.463268 8.709492 7.569129 26 C 9.201682 10.343654 10.726869 10.032743 8.877772 27 C 10.441652 11.533152 11.833627 11.089807 9.977312 28 C 10.691281 11.687033 11.825296 10.990596 9.951277 29 C 9.743382 10.669437 10.695853 9.800289 8.806798 30 C 8.405999 9.376872 9.464439 8.594540 7.546524 31 C 12.055255 13.012203 13.094688 12.235346 11.238522 32 H 4.638173 4.683552 4.855776 4.888075 4.798874 33 H 4.056534 5.135817 6.054417 6.012985 5.108896 34 H 1.083198 2.136443 3.404054 3.864862 3.393608 35 H 3.403195 2.143393 1.089075 2.175933 3.390857 36 H 3.991635 4.933582 4.949911 3.988522 2.740163 37 H 7.513368 8.792789 9.487472 9.029249 7.814488 38 H 9.228151 10.432824 10.947310 10.341007 9.151785 39 H 11.323969 12.443112 12.803234 12.096796 10.970857 40 H 10.162488 10.994074 10.886775 9.930842 9.023424 41 H 7.731011 8.626929 8.603413 7.671998 6.668972 42 H 4.038674 4.978659 5.062834 4.154382 2.933246 43 H 4.374615 5.592483 6.075179 5.438655 4.164451 21 22 23 24 25 21 C 0.000000 22 C 1.380212 0.000000 23 C 3.795432 2.432028 0.000000 24 C 3.530805 2.226248 1.402693 0.000000 25 C 4.806904 3.603194 2.543927 1.465327 0.000000 26 C 6.021910 4.726329 3.002939 2.502144 1.402797 27 C 7.223299 5.984920 4.386913 3.771019 2.422846 28 C 7.427059 6.336369 5.207157 4.263698 2.798513 29 C 6.485319 5.554143 4.962907 3.754694 2.422863 30 C 5.119187 4.171262 3.792212 2.478368 1.403395 31 C 8.803489 7.745882 6.605839 5.688348 4.223176 32 H 6.532717 7.740157 9.780436 9.932287 11.266848 33 H 4.653117 5.264173 6.575250 7.192680 8.631995 34 H 3.915638 4.709697 6.421922 6.752763 8.134356 35 H 6.147564 7.326000 9.531997 9.296950 10.396416 36 H 1.084989 2.085011 4.462813 3.871093 4.928846 37 H 4.842657 3.495804 1.081594 2.236387 2.927915 38 H 6.195259 4.833988 2.689073 2.736955 2.165992 39 H 8.156231 6.872545 5.039209 4.647393 3.406817 40 H 6.972493 6.199827 5.911381 4.624762 3.407494 41 H 4.494179 3.785632 4.071396 2.670118 2.149201 42 H 2.684119 3.810047 5.955272 5.782047 6.970000 43 H 2.784886 3.414936 5.050837 5.268402 6.582135 26 27 28 29 30 26 C 0.000000 27 C 1.384622 0.000000 28 C 2.411832 1.403421 0.000000 29 C 2.791887 2.430619 1.404063 0.000000 30 C 2.418304 2.791696 2.411655 1.383863 0.000000 31 C 3.713460 2.448923 1.424663 2.450801 3.714045 32 H 12.395348 13.644091 13.874517 12.881376 11.555634 33 H 9.466117 10.818721 11.397286 10.721501 9.356178 34 H 9.148210 10.440191 10.826799 9.991007 8.635537 35 H 11.665187 12.738345 12.681374 11.528272 10.338048 36 H 6.255264 7.331302 7.328778 6.237776 4.936877 37 H 2.860919 4.191359 5.247276 5.290783 4.308314 38 H 1.085078 2.130601 3.388852 3.876889 3.408279 39 H 2.147369 1.084359 2.158799 3.412292 3.876035 40 H 3.876479 3.412111 2.159087 1.084615 2.147461 41 H 3.397081 3.876027 3.398718 2.145982 1.084413 42 H 8.147374 9.301169 9.441159 8.449896 7.166264 43 H 7.555943 8.813792 9.211370 8.436348 7.115098 31 32 33 34 35 31 C 0.000000 32 H 15.228326 0.000000 33 H 12.810516 4.164008 0.000000 34 H 12.216132 4.933509 3.589224 0.000000 35 H 13.917606 5.385276 6.997123 4.274434 0.000000 36 H 8.643550 6.716502 5.449291 4.528257 5.949035 37 H 6.572500 10.622442 7.178998 7.186868 10.484376 38 H 4.577464 12.385238 9.175591 9.049514 11.910458 39 H 2.671176 14.523065 11.525084 11.255367 13.713914 40 H 2.673250 13.232944 11.364290 10.509003 11.664432 41 H 4.593765 10.818359 8.945091 8.073796 9.455359 42 H 10.761122 4.605313 3.834958 4.499277 6.087333 43 H 10.583221 5.162596 2.768470 4.405929 7.145078 36 37 38 39 40 36 H 0.000000 37 H 5.541533 0.000000 38 H 6.601831 2.178893 0.000000 39 H 8.330963 4.630851 2.454667 0.000000 40 H 6.567410 6.318464 4.961449 4.306315 0.000000 41 H 4.131548 4.798374 4.301273 4.960380 2.480191 42 H 2.718992 6.915932 8.296130 10.219189 8.813978 43 H 3.393725 5.859143 7.483075 9.616258 8.998019 41 42 43 41 H 0.000000 42 H 6.461520 0.000000 43 H 6.643290 1.781880 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): 0.3450495 0.0570237 0.0542927 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2809.4616675117 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 : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ 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-127091.chk" B after Tr= 0.000010 -0.000005 0.000002 Rot= 1.000000 0.000000 -0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36981363. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2234. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 2006 780. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2234. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2633 605. Error on total polarization charges = 0.00950 SCF Done: E(RM06L) = -1754.61657232 A.U. after 5 cycles NFock= 5 Conv=0.16D-08 -V/T= 2.0065 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000001471 0.000000211 0.000000485 2 9 0.000001967 -0.000000310 -0.000000755 3 9 0.000001839 -0.000000762 -0.000000386 4 8 -0.000000055 -0.000000670 0.000000555 5 1 -0.000000196 -0.000000137 0.000000224 6 7 0.000001357 -0.000002407 0.000001250 7 7 0.000002432 -0.000002016 0.000000907 8 7 0.000000752 -0.000001855 0.000000791 9 7 -0.000000658 0.000000553 -0.000000064 10 7 -0.000002597 0.000002858 -0.000001093 11 6 0.000001402 -0.000002409 0.000001039 12 6 0.000000927 -0.000001957 0.000001327 13 6 0.000000551 -0.000001404 0.000000841 14 6 0.000000400 -0.000000491 0.000000137 15 6 0.000001321 -0.000000647 -0.000000108 16 6 0.000001283 -0.000000463 -0.000000274 17 6 0.000001972 -0.000000297 -0.000000571 18 6 0.000002571 -0.000000566 -0.000000977 19 6 0.000002580 -0.000000242 -0.000000825 20 6 0.000002040 -0.000000550 -0.000000289 21 6 0.000000309 -0.000000218 0.000000100 22 6 -0.000000359 0.000000095 0.000000113 23 6 -0.000001717 0.000000704 0.000000222 24 6 -0.000001426 0.000000864 -0.000000075 25 6 -0.000001627 0.000001287 -0.000000339 26 6 -0.000002428 0.000001565 -0.000000059 27 6 -0.000002669 0.000001958 -0.000000345 28 6 -0.000002131 0.000002101 -0.000000718 29 6 -0.000001355 0.000001813 -0.000000796 30 6 -0.000001092 0.000001403 -0.000000626 31 6 -0.000002391 0.000002547 -0.000000837 32 1 0.000002450 -0.000002690 0.000000972 33 1 0.000000113 -0.000001845 0.000001388 34 1 0.000000782 -0.000000414 -0.000000079 35 1 0.000003141 -0.000000266 -0.000001234 36 1 0.000000694 -0.000000118 -0.000000212 37 1 -0.000002428 0.000000905 0.000000440 38 1 -0.000002847 0.000001448 0.000000183 39 1 -0.000003285 0.000002157 -0.000000178 40 1 -0.000000932 0.000001961 -0.000001116 41 1 -0.000000494 0.000001233 -0.000000738 42 1 0.000001088 -0.000001448 0.000000664 43 1 0.000000187 -0.000001479 0.000001056 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003285 RMS 0.000001372 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000256 RMS 0.000000051 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 22 DE= -5.91D-12 DEPred=-3.70D-12 R= 1.60D+00 Trust test= 1.60D+00 RLast= 2.59D-05 DXMaxT set to 1.87D-01 ITU= 0 0 -1 0 0 0 0 0 0 0 0 0 0 1 1 1 0 1 0 -1 ITU= 1 0 Eigenvalues --- 0.00235 0.00539 0.00621 0.00956 0.01140 Eigenvalues --- 0.01254 0.01521 0.01580 0.01639 0.01798 Eigenvalues --- 0.01807 0.01828 0.01988 0.02041 0.02047 Eigenvalues --- 0.02068 0.02120 0.02127 0.02132 0.02170 Eigenvalues --- 0.02172 0.02192 0.02206 0.02212 0.02243 Eigenvalues --- 0.02270 0.02275 0.02378 0.02449 0.02457 Eigenvalues --- 0.02461 0.02543 0.03573 0.04568 0.05217 Eigenvalues --- 0.05535 0.06367 0.06627 0.07055 0.07510 Eigenvalues --- 0.08528 0.08556 0.09289 0.12710 0.13481 Eigenvalues --- 0.15340 0.15584 0.15865 0.15985 0.16000 Eigenvalues --- 0.16004 0.16007 0.16023 0.16036 0.16158 Eigenvalues --- 0.16409 0.17573 0.20360 0.21483 0.22093 Eigenvalues --- 0.22941 0.23173 0.23332 0.23655 0.23885 Eigenvalues --- 0.24038 0.24268 0.24737 0.24939 0.24975 Eigenvalues --- 0.25011 0.25185 0.25671 0.26088 0.26237 Eigenvalues --- 0.26744 0.30608 0.32176 0.34082 0.34102 Eigenvalues --- 0.34279 0.34624 0.34855 0.35028 0.35101 Eigenvalues --- 0.35144 0.35187 0.35282 0.35479 0.35653 Eigenvalues --- 0.35889 0.36342 0.36898 0.37753 0.39800 Eigenvalues --- 0.40426 0.41472 0.41645 0.41849 0.42310 Eigenvalues --- 0.43470 0.43935 0.44535 0.44998 0.45388 Eigenvalues --- 0.45724 0.46434 0.46689 0.46769 0.48838 Eigenvalues --- 0.48896 0.50928 0.51134 0.51450 0.52404 Eigenvalues --- 0.53122 0.54301 0.54741 0.55671 0.56238 Eigenvalues --- 0.59016 0.65736 1.22500 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 22 21 20 19 18 17 16 15 14 13 RFO step: Lambda=-4.67289548D-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= 2.35490250D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000587 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 3.37646 -0.00000 0.00000 -0.00000 -0.00000 3.37646 R2 3.19301 -0.00000 0.00000 -0.00000 -0.00000 3.19301 R3 2.55209 0.00000 0.00000 0.00000 0.00000 2.55209 R4 2.59442 -0.00000 0.00000 0.00000 0.00000 2.59442 R5 1.82740 0.00000 0.00000 -0.00000 -0.00000 1.82740 R6 2.67688 0.00000 0.00000 0.00000 0.00000 2.67688 R7 2.57149 0.00000 0.00000 0.00000 0.00000 2.57149 R8 2.49890 0.00000 0.00000 -0.00000 -0.00000 2.49890 R9 2.57347 0.00000 0.00000 -0.00000 -0.00000 2.57347 R10 2.50383 -0.00000 0.00000 0.00000 0.00000 2.50383 R11 2.55171 -0.00000 0.00000 0.00000 0.00000 2.55171 R12 2.72689 0.00000 0.00000 0.00000 0.00000 2.72689 R13 2.53997 0.00000 0.00000 0.00000 0.00000 2.53997 R14 2.53782 -0.00000 0.00000 -0.00000 -0.00000 2.53782 R15 2.20880 -0.00000 0.00000 -0.00000 -0.00000 2.20880 R16 2.04354 -0.00000 0.00000 -0.00000 -0.00000 2.04354 R17 2.04129 0.00000 0.00000 -0.00000 -0.00000 2.04129 R18 2.93056 0.00000 0.00000 0.00000 0.00000 2.93057 R19 2.05668 0.00000 0.00000 -0.00000 -0.00000 2.05668 R20 2.06513 -0.00000 0.00000 -0.00000 -0.00000 2.06513 R21 2.94941 -0.00000 0.00000 -0.00000 -0.00000 2.94941 R22 2.79091 0.00000 0.00000 0.00000 0.00000 2.79091 R23 2.63832 0.00000 0.00000 0.00000 0.00000 2.63832 R24 2.63512 0.00000 0.00000 0.00000 0.00000 2.63512 R25 2.62346 0.00000 0.00000 0.00000 0.00000 2.62346 R26 2.04695 0.00000 0.00000 0.00000 0.00000 2.04695 R27 2.63867 0.00000 0.00000 0.00000 0.00000 2.63867 R28 2.60732 0.00000 0.00000 0.00000 0.00000 2.60732 R29 2.05805 0.00000 0.00000 0.00000 0.00000 2.05805 R30 2.58723 0.00000 0.00000 0.00000 0.00000 2.58723 R31 2.60822 -0.00000 0.00000 -0.00000 -0.00000 2.60822 R32 2.05033 0.00000 0.00000 -0.00000 -0.00000 2.05033 R33 2.65071 -0.00000 0.00000 -0.00000 -0.00000 2.65071 R34 2.04392 -0.00000 0.00000 -0.00000 -0.00000 2.04392 R35 2.76907 -0.00000 0.00000 -0.00000 -0.00000 2.76907 R36 2.65090 -0.00000 0.00000 -0.00000 -0.00000 2.65090 R37 2.65203 -0.00000 0.00000 -0.00000 -0.00000 2.65203 R38 2.61656 -0.00000 0.00000 -0.00000 -0.00000 2.61656 R39 2.05050 -0.00000 0.00000 -0.00000 -0.00000 2.05050 R40 2.65208 -0.00000 0.00000 -0.00000 -0.00000 2.65208 R41 2.04914 0.00000 0.00000 -0.00000 -0.00000 2.04914 R42 2.65329 -0.00000 0.00000 -0.00000 -0.00000 2.65329 R43 2.69222 0.00000 0.00000 0.00000 0.00000 2.69222 R44 2.61512 0.00000 0.00000 -0.00000 -0.00000 2.61512 R45 2.04962 0.00000 0.00000 -0.00000 -0.00000 2.04962 R46 2.04924 0.00000 0.00000 -0.00000 -0.00000 2.04924 A1 1.54882 -0.00000 0.00000 -0.00000 -0.00000 1.54882 A2 1.89563 -0.00000 0.00000 -0.00000 -0.00000 1.89563 A3 1.78266 -0.00000 0.00000 -0.00000 -0.00000 1.78266 A4 1.77499 -0.00000 0.00000 -0.00000 -0.00000 1.77499 A5 1.91577 0.00000 0.00000 0.00000 0.00000 1.91577 A6 2.10554 -0.00000 0.00000 0.00000 0.00000 2.10554 A7 2.25408 -0.00000 0.00000 0.00000 0.00000 2.25408 A8 1.95288 -0.00000 0.00000 -0.00000 -0.00000 1.95288 A9 2.02167 0.00000 0.00000 0.00000 0.00000 2.02167 A10 2.14698 -0.00000 0.00000 -0.00000 -0.00000 2.14698 A11 2.11449 -0.00000 0.00000 -0.00000 -0.00000 2.11449 A12 1.92955 -0.00000 0.00000 0.00000 0.00000 1.92955 A13 2.21864 -0.00000 0.00000 0.00000 0.00000 2.21864 A14 2.13499 0.00000 0.00000 -0.00000 -0.00000 2.13499 A15 1.94400 0.00000 0.00000 0.00000 0.00000 1.94400 A16 1.88163 -0.00000 0.00000 -0.00000 -0.00000 1.88163 A17 1.91154 -0.00000 0.00000 -0.00000 -0.00000 1.91154 A18 1.92798 -0.00000 0.00000 -0.00000 -0.00000 1.92798 A19 1.88651 0.00000 0.00000 0.00000 0.00000 1.88651 A20 1.91216 0.00000 0.00000 -0.00000 -0.00000 1.91216 A21 1.81926 0.00000 0.00000 -0.00000 -0.00000 1.81926 A22 1.94271 0.00000 0.00000 0.00000 0.00000 1.94271 A23 1.95881 -0.00000 0.00000 -0.00000 -0.00000 1.95881 A24 1.89897 0.00000 0.00000 0.00000 0.00000 1.89897 A25 1.93186 -0.00000 0.00000 -0.00000 -0.00000 1.93186 A26 1.91005 0.00000 0.00000 0.00000 0.00000 1.91005 A27 2.08993 -0.00000 0.00000 -0.00000 -0.00000 2.08993 A28 2.12127 0.00000 0.00000 0.00000 0.00000 2.12127 A29 2.06564 -0.00000 0.00000 -0.00000 -0.00000 2.06564 A30 2.07793 0.00000 0.00000 -0.00000 -0.00000 2.07793 A31 2.12477 0.00000 0.00000 -0.00000 -0.00000 2.12477 A32 2.07910 -0.00000 0.00000 0.00000 0.00000 2.07910 A33 2.06681 -0.00000 0.00000 -0.00000 -0.00000 2.06681 A34 2.08700 -0.00000 0.00000 -0.00000 -0.00000 2.08700 A35 2.12873 0.00000 0.00000 0.00000 0.00000 2.12873 A36 2.06163 0.00000 0.00000 0.00000 0.00000 2.06163 A37 2.07087 0.00000 0.00000 -0.00000 -0.00000 2.07087 A38 2.14999 -0.00000 0.00000 -0.00000 -0.00000 2.14999 A39 2.10247 -0.00000 0.00000 -0.00000 -0.00000 2.10246 A40 2.05554 0.00000 0.00000 -0.00000 -0.00000 2.05554 A41 2.09795 -0.00000 0.00000 -0.00000 -0.00000 2.09795 A42 2.12802 0.00000 0.00000 0.00000 0.00000 2.12802 A43 2.23322 -0.00000 0.00000 -0.00000 -0.00000 2.23322 A44 2.04284 0.00000 0.00000 0.00000 0.00000 2.04284 A45 2.00688 0.00000 0.00000 0.00000 0.00000 2.00688 A46 1.96732 0.00000 0.00000 0.00000 0.00000 1.96732 A47 2.18594 -0.00000 0.00000 -0.00000 -0.00000 2.18594 A48 2.12847 0.00000 0.00000 0.00000 0.00000 2.12847 A49 1.95246 0.00000 0.00000 0.00000 0.00000 1.95246 A50 2.09836 -0.00000 0.00000 0.00000 0.00000 2.09836 A51 2.23232 -0.00000 0.00000 -0.00000 -0.00000 2.23232 A52 2.00311 0.00000 0.00000 0.00000 0.00000 2.00311 A53 2.09871 -0.00000 0.00000 0.00000 0.00000 2.09871 A54 2.18136 0.00000 0.00000 -0.00000 -0.00000 2.18136 A55 2.11991 -0.00000 0.00000 -0.00000 -0.00000 2.11991 A56 2.08576 0.00000 0.00000 0.00000 0.00000 2.08576 A57 2.07751 -0.00000 0.00000 0.00000 0.00000 2.07751 A58 2.10717 0.00000 0.00000 -0.00000 -0.00000 2.10717 A59 2.10358 -0.00000 0.00000 -0.00000 -0.00000 2.10358 A60 2.07242 0.00000 0.00000 0.00000 0.00000 2.07242 A61 2.09053 0.00000 0.00000 -0.00000 -0.00000 2.09053 A62 2.10085 -0.00000 0.00000 -0.00000 -0.00000 2.10085 A63 2.09181 0.00000 0.00000 0.00000 0.00000 2.09181 A64 2.09335 0.00000 0.00000 0.00000 0.00000 2.09335 A65 2.09398 0.00000 0.00000 -0.00000 -0.00000 2.09398 A66 2.09585 -0.00000 0.00000 -0.00000 -0.00000 2.09585 A67 2.09041 0.00000 0.00000 -0.00000 -0.00000 2.09041 A68 2.09099 0.00000 0.00000 0.00000 0.00000 2.09099 A69 2.10178 -0.00000 0.00000 -0.00000 -0.00000 2.10178 A70 2.10740 -0.00000 0.00000 -0.00000 -0.00000 2.10740 A71 2.07618 0.00000 0.00000 0.00000 0.00000 2.07618 A72 2.09961 -0.00000 0.00000 -0.00000 -0.00000 2.09961 A73 3.14150 0.00000 0.00000 0.00000 0.00000 3.14150 A74 3.14175 -0.00000 0.00000 -0.00000 -0.00000 3.14175 D1 -0.01458 -0.00000 0.00000 -0.00000 -0.00000 -0.01459 D2 3.06972 -0.00000 0.00000 -0.00000 -0.00000 3.06972 D3 0.00532 0.00000 0.00000 0.00000 0.00000 0.00532 D4 3.13742 0.00000 0.00000 0.00000 0.00000 3.13743 D5 -2.98186 -0.00000 0.00000 -0.00000 -0.00000 -2.98186 D6 -0.93769 -0.00000 0.00000 -0.00000 -0.00000 -0.93769 D7 1.20989 0.00000 0.00000 -0.00000 -0.00000 1.20989 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0.00000 0.00000 0.00000 0.01999 D27 -3.06647 0.00000 0.00000 0.00000 0.00000 -3.06646 D28 -0.01623 0.00000 0.00000 -0.00000 -0.00000 -0.01623 D29 3.13144 -0.00000 0.00000 -0.00000 -0.00000 3.13144 D30 1.18768 0.00000 0.00000 0.00000 0.00000 1.18768 D31 -0.88655 0.00000 0.00000 0.00000 0.00000 -0.88655 D32 -2.98598 -0.00000 0.00000 0.00000 0.00000 -2.98597 D33 -3.00490 0.00000 0.00000 0.00000 0.00000 -3.00489 D34 1.20406 0.00000 0.00000 0.00000 0.00000 1.20406 D35 -0.89536 -0.00000 0.00000 0.00000 0.00000 -0.89536 D36 -0.91303 0.00000 0.00000 0.00000 0.00000 -0.91303 D37 -2.98726 0.00000 0.00000 0.00000 0.00000 -2.98726 D38 1.19650 -0.00000 0.00000 0.00000 0.00000 1.19650 D39 -0.08447 -0.00000 0.00000 -0.00000 -0.00000 -0.08447 D40 -3.10326 -0.00000 0.00000 -0.00000 -0.00000 -3.10326 D41 1.91060 0.00000 0.00000 -0.00000 -0.00000 1.91060 D42 -1.10819 0.00000 0.00000 -0.00000 -0.00000 -1.10819 D43 -2.25973 0.00000 0.00000 -0.00000 -0.00000 -2.25973 D44 1.00467 0.00000 0.00000 -0.00000 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D63 -3.12033 0.00000 0.00000 -0.00000 -0.00000 -3.12033 D64 0.06007 -0.00000 0.00000 -0.00000 -0.00000 0.06007 D65 0.06058 -0.00000 0.00000 -0.00000 -0.00000 0.06058 D66 -3.04220 -0.00000 0.00000 -0.00000 -0.00000 -3.04220 D67 -0.02955 0.00000 0.00000 0.00000 0.00000 -0.02955 D68 3.07135 0.00000 0.00000 0.00000 0.00000 3.07135 D69 3.05330 0.00000 0.00000 0.00000 0.00000 3.05330 D70 -0.02460 -0.00000 0.00000 0.00000 0.00000 -0.02460 D71 0.03433 -0.00000 0.00000 -0.00000 -0.00000 0.03433 D72 3.11364 -0.00000 0.00000 -0.00000 -0.00000 3.11363 D73 -3.08258 -0.00000 0.00000 -0.00000 -0.00000 -3.08258 D74 -0.00327 -0.00000 0.00000 -0.00000 -0.00000 -0.00327 D75 0.00488 -0.00000 0.00000 -0.00000 -0.00000 0.00488 D76 3.14007 -0.00000 0.00000 -0.00000 -0.00000 3.14007 D77 -3.12632 -0.00000 0.00000 -0.00000 -0.00000 -3.12632 D78 0.00887 0.00000 0.00000 0.00000 0.00000 0.00887 D79 -3.08629 0.00000 0.00000 0.00001 0.00001 -3.08629 D80 0.05239 0.00000 0.00000 0.00001 0.00001 0.05239 D81 0.06203 0.00000 0.00000 0.00000 0.00000 0.06204 D82 -3.08247 -0.00000 0.00000 0.00000 0.00000 -3.08247 D83 3.14035 -0.00000 0.00000 -0.00000 -0.00000 3.14035 D84 0.00437 0.00000 0.00000 0.00000 0.00000 0.00437 D85 0.00165 0.00000 0.00000 0.00000 0.00000 0.00165 D86 -3.13433 0.00000 0.00000 0.00000 0.00000 -3.13433 D87 -3.14048 0.00000 0.00000 0.00000 0.00000 -3.14048 D88 0.00145 0.00000 0.00000 0.00000 0.00000 0.00145 D89 -0.00173 -0.00000 0.00000 -0.00000 -0.00000 -0.00173 D90 3.14021 -0.00000 0.00000 -0.00000 -0.00000 3.14021 D91 -0.00065 0.00000 0.00000 0.00000 0.00000 -0.00065 D92 -3.14019 0.00000 0.00000 0.00000 0.00000 -3.14019 D93 3.13543 -0.00000 0.00000 -0.00000 -0.00000 3.13543 D94 -0.00411 -0.00000 0.00000 -0.00000 -0.00000 -0.00411 D95 -0.00030 -0.00000 0.00000 -0.00000 -0.00000 -0.00030 D96 -3.14050 0.00000 0.00000 0.00000 0.00000 -3.14050 D97 3.13925 -0.00000 0.00000 -0.00000 -0.00000 3.13925 D98 -0.00095 0.00000 0.00000 -0.00000 -0.00000 -0.00095 D99 0.00023 -0.00000 0.00000 -0.00000 -0.00000 0.00023 D100 -3.14135 -0.00000 0.00000 -0.00000 -0.00000 -3.14135 D101 3.14042 -0.00000 0.00000 -0.00000 -0.00000 3.14042 D102 -0.00115 -0.00000 0.00000 -0.00000 -0.00000 -0.00115 D103 0.00080 0.00000 0.00000 0.00000 0.00000 0.00080 D104 -3.14114 0.00000 0.00000 0.00000 0.00000 -3.14114 D105 -3.14081 0.00000 0.00000 0.00000 0.00000 -3.14081 D106 0.00044 -0.00000 0.00000 0.00000 0.00000 0.00044 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000029 0.000006 NO RMS Displacement 0.000006 0.000004 NO Predicted change in Energy=-6.755846D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.177075 5.356961 7.775486 2 9 0 0.039235 7.367328 1.071624 3 9 0 2.830190 10.167872 4.825000 4 8 0 2.569964 5.935522 5.052582 5 1 0 1.620280 5.753277 5.048677 6 7 0 4.944804 6.169241 1.650249 7 7 0 4.797982 8.215378 2.635299 8 7 0 4.641614 7.222449 3.554107 9 7 0 1.773859 7.737774 8.787030 10 7 0 0.080887 9.098205 16.079154 11 6 0 4.979780 7.523328 1.520148 12 6 0 4.720315 6.019980 2.944840 13 6 0 4.280627 7.531501 4.916622 14 6 0 2.761284 7.335167 5.157444 15 6 0 1.973203 8.100015 4.048430 16 6 0 1.291494 7.382865 3.063456 17 6 0 0.697478 8.073631 2.015939 18 6 0 0.724190 9.467652 1.940311 19 6 0 1.426825 10.158029 2.906412 20 6 0 2.047061 9.487113 3.926031 21 6 0 2.371898 7.854534 6.484028 22 6 0 2.087718 7.135303 7.627240 23 6 0 1.806926 5.512488 9.416761 24 6 0 1.626869 6.853417 9.786948 25 6 0 1.295699 7.314849 11.137721 26 6 0 1.200729 6.420442 12.214223 27 6 0 0.888226 6.873194 13.484866 28 6 0 0.664179 8.241538 13.701723 29 6 0 0.757900 9.145257 12.631255 30 6 0 1.070980 8.681256 11.365649 31 6 0 0.343681 8.712164 15.007655 32 1 0 5.153700 8.020158 0.575518 33 1 0 4.611719 5.090688 3.484714 34 1 0 1.258345 6.300180 3.066981 35 1 0 0.161977 9.958458 1.147146 36 1 0 2.318791 8.932455 6.595678 37 1 0 1.726096 4.633879 10.042348 38 1 0 1.376314 5.359870 12.066741 39 1 0 0.817614 6.176797 14.313044 40 1 0 0.584537 10.202326 12.801375 41 1 0 1.145994 9.371735 10.532845 42 1 0 4.566445 8.563540 5.110798 43 1 0 4.820513 6.868180 5.596906 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.318039 0.000000 3 F 5.681267 5.451633 0.000000 4 O 2.811282 4.929775 4.246445 0.000000 5 H 2.811152 4.574037 4.582856 0.967020 0.000000 6 N 6.770425 5.082797 5.526273 4.155762 4.772295 7 N 6.439039 5.080348 3.532595 4.000632 4.688723 8 N 5.232021 5.231214 3.684012 2.862402 3.677046 9 N 2.618028 7.916668 4.766434 4.222321 4.235221 10 N 9.345684 15.107072 11.634382 11.738116 11.628830 11 C 7.188710 4.963315 4.747252 4.561406 5.183612 12 C 5.499346 5.218888 4.930779 3.012262 3.755992 13 C 4.162530 5.727160 3.010418 2.343502 3.202649 14 C 3.332978 4.909634 2.852979 1.416546 1.953483 15 C 4.632155 3.624697 2.369287 2.459568 2.575311 16 C 5.204975 2.352826 3.636879 2.772346 2.589355 17 C 6.537728 1.350510 4.101845 4.159196 3.928500 18 C 7.284087 2.373845 3.639639 5.056585 4.925596 19 C 6.879027 3.616609 2.377080 4.872614 4.901894 20 C 5.647421 4.083196 1.372906 3.762491 3.922245 21 C 2.818455 5.913780 2.883391 2.402264 2.653383 22 C 1.786746 6.872133 4.195270 2.881128 2.962682 23 C 1.689669 8.729632 6.618455 4.450534 4.378696 24 C 2.566726 8.873643 6.087243 4.913876 4.864315 25 C 3.989332 10.144346 7.095411 6.368298 6.294467 26 C 4.667614 11.242916 8.443873 7.307465 7.208757 27 C 6.046248 12.452049 9.466753 8.649329 8.541628 28 C 6.762390 12.675733 9.338018 9.151905 9.054324 29 C 6.320106 11.717619 8.141115 8.427471 8.351331 30 C 5.016338 10.428703 6.934331 7.045625 6.984191 31 C 8.180647 14.004079 10.582452 10.572112 10.467376 32 H 8.233618 5.179774 5.298063 5.573643 6.134571 33 H 4.940559 5.649222 5.545089 2.709376 3.440016 34 H 4.889146 2.570308 4.529941 2.407473 2.087395 35 H 8.316807 2.595134 4.548607 6.102036 5.918795 36 H 3.767783 6.177472 2.218803 3.380213 3.603929 37 H 2.421754 9.528438 7.685365 5.225338 5.118691 38 H 4.365329 11.256565 8.813255 7.138250 7.033315 39 H 6.727550 13.317599 10.488190 9.427890 9.308713 40 H 7.160537 12.079802 8.286538 9.065943 8.998396 41 H 4.978410 9.734334 6.004152 6.623332 6.587434 42 H 4.805393 6.183969 2.381206 3.300879 4.072017 43 H 3.744030 6.602117 3.930037 2.496220 3.432937 6 7 8 9 10 6 N 0.000000 7 N 2.275644 0.000000 8 N 2.196781 1.361824 0.000000 9 N 7.965477 6.871478 5.989413 0.000000 10 N 15.505799 14.274719 13.460888 7.608679 0.000000 11 C 1.360772 1.324970 2.083716 7.945533 15.441634 12 C 1.322361 2.218472 1.350308 6.764880 14.265692 13 C 3.600844 2.437165 1.443008 4.615896 12.028903 14 C 4.292733 3.359185 2.473669 3.782988 11.383171 15 C 4.278969 3.160636 2.852174 4.756605 12.219475 16 C 4.100818 3.629304 3.389657 5.754818 13.183943 17 C 4.669070 4.149438 4.318181 6.864333 14.113963 18 C 5.364441 4.318214 4.794943 7.139457 14.158291 19 C 5.464847 3.900268 4.401364 6.368652 13.283671 20 C 4.958263 3.294064 3.463919 5.173407 12.317284 21 C 5.729352 4.563858 3.759732 2.382247 9.942932 22 C 6.694822 5.782003 4.808368 1.344095 8.905908 23 C 8.402162 7.889249 6.732767 2.312910 7.760416 24 C 8.813777 7.940842 6.933483 1.342955 6.857185 25 C 10.229395 9.239487 8.289445 2.435827 5.392020 26 C 11.210653 10.388349 9.353102 3.716113 4.833441 27 C 12.530345 11.610372 10.622141 4.858139 3.511808 28 C 12.955933 11.813329 10.946810 5.063534 2.593508 29 C 12.123091 10.821556 10.058582 4.217968 3.514052 30 C 10.756660 9.504030 8.711931 2.834339 4.834383 31 C 14.354689 13.159133 12.323768 6.456859 1.168845 32 H 2.150483 2.099368 3.125790 8.884368 16.348038 33 H 2.153946 3.243438 2.133100 6.570774 13.971705 34 H 3.951488 4.047636 3.540393 5.920421 13.361586 35 H 6.122639 5.171602 5.774630 8.117723 14.956988 36 H 6.244082 4.727069 4.191752 2.554650 9.745358 37 H 9.118374 8.782254 7.569559 3.348473 7.686348 38 H 11.040494 10.431387 9.305715 4.070501 5.634956 39 H 13.318413 12.504754 11.466085 5.821330 3.492354 40 H 12.634291 11.182584 10.528605 4.858340 3.495223 41 H 10.177791 8.777551 8.095775 2.472229 5.654275 42 H 4.225071 2.510562 2.056080 4.689894 11.862164 43 H 4.009996 3.253700 2.080995 4.496130 11.718131 11 12 13 14 15 11 C 0.000000 12 C 2.087372 0.000000 13 C 3.467696 2.523082 0.000000 14 C 4.264628 3.234677 1.550788 0.000000 15 C 3.970426 3.618160 2.530054 1.560762 0.000000 16 C 4.000623 3.691658 3.520118 2.558777 1.396139 17 C 4.345890 4.611243 4.641856 3.830624 2.399831 18 C 4.697550 5.372572 5.025470 4.364309 2.806177 19 C 4.635393 5.288856 4.368498 3.849218 2.416227 20 C 4.271483 4.486650 3.129617 2.580187 1.394445 21 C 5.617015 4.626716 2.490855 1.476885 2.480193 22 C 6.768394 5.486291 3.509028 2.567787 3.708324 23 C 8.744540 7.115557 5.517868 4.730195 5.961705 24 C 8.945992 7.555029 5.587692 4.790750 5.882563 25 C 10.301147 8.973739 6.903536 6.157278 7.164744 26 C 11.395649 9.923171 7.998450 7.284928 8.372446 27 C 12.661673 11.247446 9.238862 8.547966 9.577505 28 C 12.943377 11.708890 9.526849 8.844437 9.742672 29 C 11.996318 10.922213 8.633041 7.946561 8.731231 30 C 10.656144 9.555630 7.294774 6.573500 7.395509 31 C 14.311520 13.111609 10.895984 10.235604 11.096607 32 H 1.081395 3.130850 4.454910 5.214107 4.709889 33 H 3.148448 1.080205 2.849131 3.355565 4.041732 34 H 4.211635 3.475438 3.751201 2.774898 2.171098 35 H 5.411120 6.286633 6.087885 5.451655 3.892531 36 H 5.901484 5.251519 2.937806 2.194458 2.702010 37 H 9.568870 7.826957 6.418326 5.677223 6.928364 38 H 11.353244 9.737925 8.017183 7.318356 8.494586 39 H 13.520169 12.020472 10.105466 9.431049 10.506972 40 H 12.400052 11.478152 9.108442 8.449172 9.108356 41 H 9.967107 9.032599 6.689869 5.970905 6.659518 42 H 3.761071 3.344361 1.088348 2.183960 2.840491 43 H 4.132135 2.786205 1.092821 2.156763 3.467329 16 17 18 19 20 16 C 0.000000 17 C 1.388275 0.000000 18 C 2.435083 1.396326 0.000000 19 C 2.782896 2.381093 1.379734 0.000000 20 C 2.396409 2.732720 2.386095 1.369103 0.000000 21 C 3.618018 4.776558 5.095336 4.358737 3.051914 22 C 4.639330 5.856614 6.296048 5.644454 4.385386 23 C 6.642926 7.909646 8.527189 8.006883 6.782583 24 C 6.752639 7.920938 8.319781 7.635591 6.439197 25 C 8.074552 9.172814 9.463273 8.709496 7.569131 26 C 9.201686 10.343659 10.726875 10.032747 8.877774 27 C 10.441656 11.533158 11.833633 11.089812 9.977314 28 C 10.691285 11.687038 11.825302 10.990601 9.951280 29 C 9.743384 10.669441 10.695858 9.800293 8.806801 30 C 8.406001 9.376875 9.464443 8.594544 7.546526 31 C 12.055259 13.012209 13.094695 12.235351 11.238525 32 H 4.638169 4.683545 4.855765 4.888063 4.798865 33 H 4.056529 5.135810 6.054410 6.012980 5.108893 34 H 1.083198 2.136444 3.404054 3.864863 3.393608 35 H 3.403195 2.143393 1.089075 2.175933 3.390857 36 H 3.991636 4.933583 4.949912 3.988523 2.740163 37 H 7.513370 8.792792 9.487475 9.029251 7.814489 38 H 9.228155 10.432830 10.947316 10.341011 9.151787 39 H 11.323974 12.443119 12.803241 12.096801 10.970860 40 H 10.162491 10.994077 10.886779 9.930846 9.023427 41 H 7.731012 8.626930 8.603415 7.672001 6.668974 42 H 4.038676 4.978662 5.062838 4.154386 2.933250 43 H 4.374613 5.592482 6.075179 5.438656 4.164453 21 22 23 24 25 21 C 0.000000 22 C 1.380212 0.000000 23 C 3.795431 2.432028 0.000000 24 C 3.530805 2.226248 1.402693 0.000000 25 C 4.806904 3.603194 2.543926 1.465327 0.000000 26 C 6.021909 4.726329 3.002939 2.502144 1.402797 27 C 7.223299 5.984920 4.386913 3.771019 2.422846 28 C 7.427059 6.336368 5.207157 4.263698 2.798513 29 C 6.485319 5.554143 4.962906 3.754694 2.422863 30 C 5.119188 4.171262 3.792212 2.478368 1.403395 31 C 8.803489 7.745882 6.605839 5.688348 4.223176 32 H 6.532714 7.740155 9.780434 9.932284 11.266844 33 H 4.653120 5.264177 6.575254 7.192683 8.631999 34 H 3.915638 4.709697 6.421924 6.752764 8.134358 35 H 6.147565 7.326002 9.532001 9.296954 10.396422 36 H 1.084989 2.085011 4.462812 3.871093 4.928846 37 H 4.842656 3.495803 1.081594 2.236386 2.927915 38 H 6.195258 4.833987 2.689073 2.736954 2.165992 39 H 8.156230 6.872545 5.039209 4.647392 3.406817 40 H 6.972493 6.199827 5.911381 4.624762 3.407494 41 H 4.494180 3.785632 4.071396 2.670118 2.149202 42 H 2.684118 3.810043 5.955265 5.782042 6.969994 43 H 2.784887 3.414935 5.050832 5.268400 6.582132 26 27 28 29 30 26 C 0.000000 27 C 1.384622 0.000000 28 C 2.411832 1.403421 0.000000 29 C 2.791887 2.430619 1.404063 0.000000 30 C 2.418304 2.791696 2.411655 1.383863 0.000000 31 C 3.713460 2.448923 1.424663 2.450801 3.714045 32 H 12.395343 13.644086 13.874512 12.881371 11.555630 33 H 9.466119 10.818723 11.397289 10.721505 9.356183 34 H 9.148213 10.440194 10.826802 9.991008 8.635538 35 H 11.665194 12.738353 12.681382 11.528278 10.338053 36 H 6.255263 7.331302 7.328778 6.237777 4.936878 37 H 2.860919 4.191359 5.247275 5.290782 4.308313 38 H 1.085078 2.130601 3.388852 3.876889 3.408279 39 H 2.147368 1.084359 2.158799 3.412292 3.876035 40 H 3.876479 3.412111 2.159087 1.084615 2.147461 41 H 3.397081 3.876027 3.398718 2.145982 1.084413 42 H 8.147365 9.301160 9.441152 8.449893 7.166261 43 H 7.555937 8.813786 9.211368 8.436349 7.115100 31 32 33 34 35 31 C 0.000000 32 H 15.228321 0.000000 33 H 12.810520 4.164008 0.000000 34 H 12.216136 4.933508 3.589219 0.000000 35 H 13.917614 5.385263 6.997115 4.274434 0.000000 36 H 8.643550 6.716496 5.449293 4.528257 5.949036 37 H 6.572500 10.622440 7.179001 7.186870 10.484381 38 H 4.577464 12.385233 9.175592 9.049518 11.910466 39 H 2.671176 14.523059 11.525085 11.255372 13.713923 40 H 2.673250 13.232940 11.364295 10.509005 11.664437 41 H 4.593765 10.818356 8.945097 8.073796 9.455362 42 H 10.761115 4.605312 3.834958 4.499279 6.087337 43 H 10.583218 5.162597 2.768470 4.405926 7.145078 36 37 38 39 40 36 H 0.000000 37 H 5.541533 0.000000 38 H 6.601831 2.178893 0.000000 39 H 8.330962 4.630851 2.454667 0.000000 40 H 6.567411 6.318464 4.961449 4.306315 0.000000 41 H 4.131550 4.798373 4.301273 4.960380 2.480191 42 H 2.718992 6.915924 8.296119 10.219178 8.813976 43 H 3.393728 5.859136 7.483066 9.616251 8.998022 41 42 43 41 H 0.000000 42 H 6.461521 0.000000 43 H 6.643295 1.781880 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): 0.3450499 0.0570237 0.0542927 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2809.4617290161 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 : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ 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-127091.chk" B after Tr= -0.000007 0.000004 -0.000002 Rot= 1.000000 -0.000000 0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36981363. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2525. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2482 1665. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 2742. Iteration 1 A^-1*A deviation from orthogonality is 1.63D-15 for 1179 237. Error on total polarization charges = 0.00950 SCF Done: E(RM06L) = -1754.61657232 A.U. after 4 cycles NFock= 4 Conv=0.74D-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 -0.000001147 0.000000208 0.000000547 2 9 0.000001963 -0.000000298 -0.000000745 3 9 0.000001828 -0.000000858 -0.000000419 4 8 0.000000015 -0.000000662 0.000000427 5 1 -0.000000241 -0.000000136 0.000000165 6 7 0.000001239 -0.000002324 0.000001338 7 7 0.000000915 -0.000002001 0.000000570 8 7 0.000001770 -0.000001907 0.000001092 9 7 -0.000000567 0.000000585 -0.000000092 10 7 -0.000002596 0.000002863 -0.000001073 11 6 0.000002469 -0.000002461 0.000001153 12 6 0.000000126 -0.000001970 0.000001115 13 6 0.000000659 -0.000001368 0.000000898 14 6 0.000000530 -0.000000544 0.000000084 15 6 0.000001264 -0.000000566 -0.000000176 16 6 0.000001314 -0.000000437 -0.000000240 17 6 0.000001999 -0.000000236 -0.000000570 18 6 0.000002631 -0.000000473 -0.000000911 19 6 0.000002504 -0.000000520 -0.000000907 20 6 0.000002113 -0.000000491 -0.000000218 21 6 0.000000308 -0.000000163 0.000000033 22 6 -0.000000594 0.000000094 0.000000051 23 6 -0.000002000 0.000000680 0.000000244 24 6 -0.000001262 0.000000871 0.000000027 25 6 -0.000001626 0.000001301 -0.000000298 26 6 -0.000002430 0.000001596 -0.000000102 27 6 -0.000002660 0.000001924 -0.000000347 28 6 -0.000002129 0.000002102 -0.000000701 29 6 -0.000001343 0.000001833 -0.000000846 30 6 -0.000001100 0.000001360 -0.000000643 31 6 -0.000002411 0.000002557 -0.000000814 32 1 0.000002488 -0.000002680 0.000000974 33 1 0.000000108 -0.000001847 0.000001409 34 1 0.000000786 -0.000000412 -0.000000081 35 1 0.000003146 -0.000000287 -0.000001205 36 1 0.000000716 -0.000000092 -0.000000207 37 1 -0.000002460 0.000000850 0.000000477 38 1 -0.000002855 0.000001421 0.000000181 39 1 -0.000003289 0.000002151 -0.000000160 40 1 -0.000000934 0.000001978 -0.000001105 41 1 -0.000000491 0.000001235 -0.000000733 42 1 0.000001091 -0.000001385 0.000000655 43 1 0.000000152 -0.000001494 0.000001153 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003289 RMS 0.000001375 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 0.000000064 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 23 DE= 9.55D-12 DEPred=-6.76D-12 R=-1.41D+00 Trust test=-1.41D+00 RLast= 2.82D-05 DXMaxT set to 9.34D-02 ITU= -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 1 1 1 0 1 0 ITU= -1 1 0 Eigenvalues --- 0.00236 0.00478 0.00665 0.00952 0.01135 Eigenvalues --- 0.01250 0.01519 0.01579 0.01682 0.01798 Eigenvalues --- 0.01809 0.01828 0.01990 0.02040 0.02047 Eigenvalues --- 0.02065 0.02119 0.02127 0.02131 0.02170 Eigenvalues --- 0.02172 0.02191 0.02206 0.02212 0.02242 Eigenvalues --- 0.02260 0.02287 0.02381 0.02442 0.02456 Eigenvalues --- 0.02464 0.02779 0.03579 0.04621 0.05217 Eigenvalues --- 0.05536 0.06336 0.06626 0.07060 0.07503 Eigenvalues --- 0.08527 0.08555 0.09242 0.12713 0.13459 Eigenvalues --- 0.15308 0.15542 0.15863 0.15986 0.16000 Eigenvalues --- 0.16003 0.16007 0.16024 0.16036 0.16163 Eigenvalues --- 0.16402 0.17599 0.20341 0.21405 0.22092 Eigenvalues --- 0.22904 0.23095 0.23355 0.23646 0.23892 Eigenvalues --- 0.24037 0.24266 0.24739 0.24930 0.24974 Eigenvalues --- 0.25009 0.25184 0.25688 0.26088 0.26235 Eigenvalues --- 0.26738 0.30631 0.32158 0.34074 0.34110 Eigenvalues --- 0.34261 0.34636 0.34856 0.35028 0.35104 Eigenvalues --- 0.35144 0.35190 0.35284 0.35479 0.35652 Eigenvalues --- 0.35870 0.36371 0.36898 0.37705 0.39793 Eigenvalues --- 0.40366 0.41430 0.41623 0.41845 0.42311 Eigenvalues --- 0.43415 0.43984 0.44470 0.44981 0.45384 Eigenvalues --- 0.45752 0.46441 0.46693 0.46795 0.48808 Eigenvalues --- 0.48925 0.50910 0.51173 0.51592 0.52296 Eigenvalues --- 0.53118 0.54338 0.54736 0.55560 0.56276 Eigenvalues --- 0.58996 0.65775 1.22481 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 23 22 21 20 19 18 17 16 15 14 RFO step: Lambda=-8.93738069D-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= 2.36185363D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000559 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.37646 -0.00000 0.00000 0.00000 0.00000 3.37646 R2 3.19301 -0.00000 0.00000 0.00000 0.00000 3.19301 R3 2.55209 0.00000 0.00000 -0.00000 -0.00000 2.55209 R4 2.59442 -0.00000 0.00000 0.00000 0.00000 2.59442 R5 1.82740 0.00000 0.00000 0.00000 0.00000 1.82740 R6 2.67688 0.00000 0.00000 0.00000 0.00000 2.67688 R7 2.57149 -0.00000 0.00000 -0.00000 -0.00000 2.57149 R8 2.49890 -0.00000 0.00000 -0.00000 -0.00000 2.49890 R9 2.57347 0.00000 0.00000 0.00000 0.00000 2.57347 R10 2.50383 -0.00000 0.00000 0.00000 0.00000 2.50383 R11 2.55171 -0.00000 0.00000 0.00000 0.00000 2.55171 R12 2.72689 0.00000 0.00000 -0.00000 -0.00000 2.72689 R13 2.53997 0.00000 0.00000 0.00000 0.00000 2.53997 R14 2.53782 -0.00000 0.00000 -0.00000 -0.00000 2.53782 R15 2.20880 -0.00000 0.00000 0.00000 0.00000 2.20880 R16 2.04354 0.00000 0.00000 -0.00000 -0.00000 2.04354 R17 2.04129 0.00000 0.00000 -0.00000 -0.00000 2.04129 R18 2.93057 -0.00000 0.00000 -0.00000 -0.00000 2.93056 R19 2.05668 0.00000 0.00000 0.00000 0.00000 2.05668 R20 2.06513 0.00000 0.00000 0.00000 0.00000 2.06513 R21 2.94941 -0.00000 0.00000 -0.00000 -0.00000 2.94941 R22 2.79091 0.00000 0.00000 0.00000 0.00000 2.79091 R23 2.63832 -0.00000 0.00000 -0.00000 -0.00000 2.63832 R24 2.63512 -0.00000 0.00000 -0.00000 -0.00000 2.63512 R25 2.62346 0.00000 0.00000 0.00000 0.00000 2.62346 R26 2.04695 0.00000 0.00000 0.00000 0.00000 2.04695 R27 2.63867 -0.00000 0.00000 -0.00000 -0.00000 2.63867 R28 2.60732 -0.00000 0.00000 -0.00000 -0.00000 2.60732 R29 2.05805 -0.00000 0.00000 -0.00000 -0.00000 2.05805 R30 2.58723 0.00000 0.00000 -0.00000 -0.00000 2.58723 R31 2.60822 0.00000 0.00000 0.00000 0.00000 2.60822 R32 2.05033 0.00000 0.00000 0.00000 0.00000 2.05033 R33 2.65071 -0.00000 0.00000 -0.00000 -0.00000 2.65071 R34 2.04392 0.00000 0.00000 -0.00000 -0.00000 2.04392 R35 2.76907 -0.00000 0.00000 -0.00000 -0.00000 2.76907 R36 2.65090 -0.00000 0.00000 -0.00000 -0.00000 2.65090 R37 2.65203 -0.00000 0.00000 -0.00000 -0.00000 2.65203 R38 2.61656 -0.00000 0.00000 0.00000 0.00000 2.61656 R39 2.05050 0.00000 0.00000 -0.00000 -0.00000 2.05050 R40 2.65208 0.00000 0.00000 0.00000 0.00000 2.65208 R41 2.04914 0.00000 0.00000 0.00000 0.00000 2.04914 R42 2.65329 0.00000 0.00000 0.00000 0.00000 2.65329 R43 2.69222 0.00000 0.00000 0.00000 0.00000 2.69222 R44 2.61512 0.00000 0.00000 -0.00000 -0.00000 2.61512 R45 2.04962 0.00000 0.00000 0.00000 0.00000 2.04962 R46 2.04924 0.00000 0.00000 -0.00000 -0.00000 2.04924 A1 1.54882 0.00000 0.00000 0.00000 0.00000 1.54882 A2 1.89563 -0.00000 0.00000 -0.00000 -0.00000 1.89563 A3 1.78266 0.00000 0.00000 0.00000 0.00000 1.78266 A4 1.77499 -0.00000 0.00000 0.00000 0.00000 1.77499 A5 1.91577 -0.00000 0.00000 -0.00000 -0.00000 1.91577 A6 2.10554 0.00000 0.00000 -0.00000 -0.00000 2.10554 A7 2.25408 -0.00000 0.00000 -0.00000 -0.00000 2.25408 A8 1.95288 0.00000 0.00000 0.00000 0.00000 1.95288 A9 2.02167 0.00000 0.00000 -0.00000 -0.00000 2.02167 A10 2.14698 -0.00000 0.00000 0.00000 0.00000 2.14698 A11 2.11449 -0.00000 0.00000 0.00000 0.00000 2.11449 A12 1.92955 -0.00000 0.00000 0.00000 0.00000 1.92955 A13 2.21864 -0.00000 0.00000 0.00000 0.00000 2.21864 A14 2.13499 0.00000 0.00000 -0.00000 -0.00000 2.13499 A15 1.94400 -0.00000 0.00000 -0.00000 -0.00000 1.94400 A16 1.88163 0.00000 0.00000 0.00000 0.00000 1.88163 A17 1.91154 0.00000 0.00000 0.00000 0.00000 1.91155 A18 1.92798 0.00000 0.00000 -0.00000 -0.00000 1.92798 A19 1.88651 0.00000 0.00000 0.00000 0.00000 1.88651 A20 1.91216 -0.00000 0.00000 0.00000 0.00000 1.91216 A21 1.81926 0.00000 0.00000 -0.00000 -0.00000 1.81926 A22 1.94271 -0.00000 0.00000 0.00000 0.00000 1.94271 A23 1.95881 0.00000 0.00000 0.00000 0.00000 1.95881 A24 1.89897 -0.00000 0.00000 -0.00000 -0.00000 1.89896 A25 1.93186 -0.00000 0.00000 -0.00000 -0.00000 1.93186 A26 1.91005 0.00000 0.00000 0.00000 0.00000 1.91005 A27 2.08993 0.00000 0.00000 0.00000 0.00000 2.08993 A28 2.12127 -0.00000 0.00000 -0.00000 -0.00000 2.12127 A29 2.06564 0.00000 0.00000 -0.00000 -0.00000 2.06564 A30 2.07793 -0.00000 0.00000 0.00000 0.00000 2.07793 A31 2.12477 0.00000 0.00000 -0.00000 -0.00000 2.12477 A32 2.07910 -0.00000 0.00000 0.00000 0.00000 2.07910 A33 2.06681 -0.00000 0.00000 -0.00000 -0.00000 2.06681 A34 2.08700 -0.00000 0.00000 -0.00000 -0.00000 2.08700 A35 2.12873 0.00000 0.00000 0.00000 0.00000 2.12873 A36 2.06163 -0.00000 0.00000 -0.00000 -0.00000 2.06163 A37 2.07087 0.00000 0.00000 -0.00000 -0.00000 2.07087 A38 2.14999 -0.00000 0.00000 0.00000 0.00000 2.14999 A39 2.10246 0.00000 0.00000 0.00000 0.00000 2.10246 A40 2.05554 -0.00000 0.00000 -0.00000 -0.00000 2.05554 A41 2.09795 0.00000 0.00000 0.00000 0.00000 2.09795 A42 2.12802 -0.00000 0.00000 0.00000 0.00000 2.12802 A43 2.23322 0.00000 0.00000 0.00000 0.00000 2.23322 A44 2.04284 -0.00000 0.00000 -0.00000 -0.00000 2.04284 A45 2.00688 -0.00000 0.00000 -0.00000 -0.00000 2.00688 A46 1.96732 -0.00000 0.00000 -0.00000 -0.00000 1.96732 A47 2.18594 0.00000 0.00000 0.00000 0.00000 2.18594 A48 2.12847 -0.00000 0.00000 0.00000 0.00000 2.12847 A49 1.95246 0.00000 0.00000 0.00000 0.00000 1.95246 A50 2.09836 0.00000 0.00000 -0.00000 -0.00000 2.09836 A51 2.23232 -0.00000 0.00000 -0.00000 -0.00000 2.23232 A52 2.00311 0.00000 0.00000 -0.00000 -0.00000 2.00311 A53 2.09871 -0.00000 0.00000 0.00000 0.00000 2.09871 A54 2.18136 0.00000 0.00000 0.00000 0.00000 2.18136 A55 2.11991 -0.00000 0.00000 0.00000 0.00000 2.11991 A56 2.08576 0.00000 0.00000 -0.00000 -0.00000 2.08576 A57 2.07751 0.00000 0.00000 -0.00000 -0.00000 2.07751 A58 2.10717 0.00000 0.00000 0.00000 0.00000 2.10717 A59 2.10358 -0.00000 0.00000 0.00000 0.00000 2.10358 A60 2.07242 -0.00000 0.00000 -0.00000 -0.00000 2.07242 A61 2.09053 -0.00000 0.00000 -0.00000 -0.00000 2.09053 A62 2.10085 0.00000 0.00000 0.00000 0.00000 2.10085 A63 2.09181 -0.00000 0.00000 -0.00000 -0.00000 2.09181 A64 2.09335 -0.00000 0.00000 -0.00000 -0.00000 2.09335 A65 2.09398 0.00000 0.00000 -0.00000 -0.00000 2.09398 A66 2.09585 0.00000 0.00000 0.00000 0.00000 2.09585 A67 2.09041 -0.00000 0.00000 -0.00000 -0.00000 2.09041 A68 2.09099 -0.00000 0.00000 -0.00000 -0.00000 2.09099 A69 2.10178 0.00000 0.00000 0.00000 0.00000 2.10178 A70 2.10740 0.00000 0.00000 0.00000 0.00000 2.10740 A71 2.07618 0.00000 0.00000 -0.00000 -0.00000 2.07618 A72 2.09961 -0.00000 0.00000 -0.00000 -0.00000 2.09961 A73 3.14150 -0.00000 0.00000 -0.00000 -0.00000 3.14150 A74 3.14175 0.00000 0.00000 0.00000 0.00000 3.14175 D1 -0.01459 0.00000 0.00000 0.00000 0.00000 -0.01458 D2 3.06972 0.00000 0.00000 0.00000 0.00000 3.06972 D3 0.00532 -0.00000 0.00000 -0.00001 -0.00001 0.00532 D4 3.13743 -0.00000 0.00000 -0.00000 -0.00000 3.13742 D5 -2.98186 0.00000 0.00000 -0.00000 -0.00000 -2.98186 D6 -0.93769 -0.00000 0.00000 -0.00000 -0.00000 -0.93769 D7 1.20989 0.00000 0.00000 -0.00000 -0.00000 1.20989 D8 0.00328 -0.00000 0.00000 -0.00001 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-3.06646 -0.00000 0.00000 -0.00000 -0.00000 -3.06647 D28 -0.01623 -0.00000 0.00000 -0.00000 -0.00000 -0.01623 D29 3.13144 0.00000 0.00000 0.00000 0.00000 3.13144 D30 1.18768 -0.00000 0.00000 -0.00001 -0.00001 1.18768 D31 -0.88655 -0.00000 0.00000 -0.00001 -0.00001 -0.88655 D32 -2.98597 -0.00000 0.00000 -0.00001 -0.00001 -2.98598 D33 -3.00489 -0.00000 0.00000 -0.00001 -0.00001 -3.00490 D34 1.20406 -0.00000 0.00000 -0.00001 -0.00001 1.20406 D35 -0.89536 -0.00000 0.00000 -0.00001 -0.00001 -0.89537 D36 -0.91303 -0.00000 0.00000 -0.00001 -0.00001 -0.91304 D37 -2.98726 0.00000 0.00000 -0.00001 -0.00001 -2.98727 D38 1.19650 0.00000 0.00000 -0.00001 -0.00001 1.19649 D39 -0.08447 0.00000 0.00000 0.00000 0.00000 -0.08447 D40 -3.10326 0.00000 0.00000 0.00000 0.00000 -3.10326 D41 1.91060 0.00000 0.00000 0.00000 0.00000 1.91060 D42 -1.10819 0.00000 0.00000 0.00000 0.00000 -1.10819 D43 -2.25973 -0.00000 0.00000 -0.00000 -0.00000 -2.25973 D44 1.00466 -0.00000 0.00000 0.00000 0.00000 1.00467 D45 0.20857 0.00000 0.00000 0.00000 0.00000 0.20857 D46 -2.95815 0.00000 0.00000 0.00000 0.00000 -2.95815 D47 -1.81597 -0.00000 0.00000 0.00000 0.00000 -1.81596 D48 1.30050 -0.00000 0.00000 0.00000 0.00000 1.30050 D49 2.37443 0.00000 0.00000 0.00000 0.00000 2.37443 D50 -0.79229 0.00000 0.00000 0.00000 0.00000 -0.79229 D51 -3.04027 0.00000 0.00000 0.00000 0.00000 -3.04027 D52 0.04423 0.00000 0.00000 0.00000 0.00000 0.04423 D53 -0.01759 -0.00000 0.00000 -0.00000 -0.00000 -0.01759 D54 3.06691 -0.00000 0.00000 -0.00000 -0.00000 3.06691 D55 -0.01044 0.00000 0.00000 -0.00000 -0.00000 -0.01044 D56 3.06893 0.00000 0.00000 -0.00000 -0.00000 3.06893 D57 -3.03089 0.00000 0.00000 0.00000 0.00000 -3.03089 D58 0.04849 0.00000 0.00000 0.00000 0.00000 0.04849 D59 -3.13947 0.00000 0.00000 0.00000 0.00000 -3.13947 D60 -0.03676 0.00000 0.00000 0.00000 0.00000 -0.03676 D61 0.05770 0.00000 0.00000 0.00000 0.00000 0.05770 D62 -3.12278 0.00000 0.00000 0.00000 0.00000 -3.12278 D63 -3.12033 0.00000 0.00000 -0.00000 -0.00000 -3.12033 D64 0.06007 -0.00000 0.00000 -0.00000 -0.00000 0.06007 D65 0.06058 -0.00000 0.00000 0.00000 0.00000 0.06058 D66 -3.04220 -0.00000 0.00000 -0.00000 -0.00000 -3.04220 D67 -0.02955 -0.00000 0.00000 -0.00000 -0.00000 -0.02955 D68 3.07135 0.00000 0.00000 -0.00000 -0.00000 3.07135 D69 3.05330 -0.00000 0.00000 -0.00000 -0.00000 3.05330 D70 -0.02460 0.00000 0.00000 0.00000 0.00000 -0.02460 D71 0.03433 0.00000 0.00000 0.00000 0.00000 0.03433 D72 3.11363 -0.00000 0.00000 -0.00000 -0.00000 3.11363 D73 -3.08258 0.00000 0.00000 0.00000 0.00000 -3.08258 D74 -0.00327 -0.00000 0.00000 -0.00000 -0.00000 -0.00327 D75 0.00488 0.00000 0.00000 0.00000 0.00000 0.00489 D76 3.14007 0.00000 0.00000 0.00000 0.00000 3.14007 D77 -3.12632 0.00000 0.00000 0.00000 0.00000 -3.12632 D78 0.00887 -0.00000 0.00000 -0.00000 -0.00000 0.00887 D79 -3.08629 -0.00000 0.00000 -0.00000 -0.00000 -3.08629 D80 0.05239 -0.00000 0.00000 -0.00000 -0.00000 0.05239 D81 0.06204 0.00000 0.00000 -0.00000 -0.00000 0.06204 D82 -3.08247 0.00000 0.00000 -0.00000 -0.00000 -3.08247 D83 3.14035 -0.00000 0.00000 -0.00000 -0.00000 3.14035 D84 0.00437 -0.00000 0.00000 -0.00000 -0.00000 0.00437 D85 0.00165 -0.00000 0.00000 -0.00000 -0.00000 0.00165 D86 -3.13433 -0.00000 0.00000 -0.00000 -0.00000 -3.13433 D87 -3.14048 0.00000 0.00000 0.00000 0.00000 -3.14048 D88 0.00145 -0.00000 0.00000 -0.00000 -0.00000 0.00145 D89 -0.00173 0.00000 0.00000 0.00000 0.00000 -0.00173 D90 3.14021 -0.00000 0.00000 -0.00000 -0.00000 3.14021 D91 -0.00065 0.00000 0.00000 0.00000 0.00000 -0.00065 D92 -3.14019 0.00000 0.00000 -0.00000 -0.00000 -3.14019 D93 3.13543 0.00000 0.00000 0.00000 0.00000 3.13543 D94 -0.00411 0.00000 0.00000 0.00000 0.00000 -0.00411 D95 -0.00030 0.00000 0.00000 0.00000 0.00000 -0.00030 D96 -3.14050 0.00000 0.00000 0.00000 0.00000 -3.14050 D97 3.13925 0.00000 0.00000 0.00000 0.00000 3.13925 D98 -0.00095 0.00000 0.00000 0.00000 0.00000 -0.00095 D99 0.00023 -0.00000 0.00000 -0.00000 -0.00000 0.00023 D100 -3.14135 0.00000 0.00000 0.00000 0.00000 -3.14135 D101 3.14042 -0.00000 0.00000 -0.00000 -0.00000 3.14042 D102 -0.00115 0.00000 0.00000 0.00000 0.00000 -0.00115 D103 0.00080 -0.00000 0.00000 -0.00000 -0.00000 0.00080 D104 -3.14114 0.00000 0.00000 0.00000 0.00000 -3.14114 D105 -3.14081 -0.00000 0.00000 -0.00000 -0.00000 -3.14081 D106 0.00044 0.00000 0.00000 0.00000 0.00000 0.00044 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000031 0.000006 NO RMS Displacement 0.000006 0.000004 NO Predicted change in Energy=-1.279701D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.177084 5.356963 7.775487 2 9 0 0.039237 7.367332 1.071620 3 9 0 2.830187 10.167875 4.825001 4 8 0 2.569964 5.935525 5.052579 5 1 0 1.620281 5.753278 5.048674 6 7 0 4.944809 6.169230 1.650257 7 7 0 4.797974 8.215372 2.635294 8 7 0 4.641612 7.222448 3.554108 9 7 0 1.773859 7.737774 8.787030 10 7 0 0.080886 9.098201 16.079155 11 6 0 4.979787 7.523316 1.520149 12 6 0 4.720312 6.019976 2.944847 13 6 0 4.280624 7.531507 4.916621 14 6 0 2.761282 7.335170 5.157443 15 6 0 1.973201 8.100018 4.048428 16 6 0 1.291494 7.382868 3.063454 17 6 0 0.697478 8.073635 2.015936 18 6 0 0.724190 9.467656 1.940309 19 6 0 1.426824 10.158032 2.906411 20 6 0 2.047059 9.487116 3.926031 21 6 0 2.371894 7.854536 6.484027 22 6 0 2.087718 7.135304 7.627240 23 6 0 1.806930 5.512488 9.416761 24 6 0 1.626871 6.853417 9.786948 25 6 0 1.295700 7.314848 11.137721 26 6 0 1.200731 6.420441 12.214223 27 6 0 0.888227 6.873192 13.484866 28 6 0 0.664180 8.241536 13.701724 29 6 0 0.757900 9.145256 12.631256 30 6 0 1.070981 8.681255 11.365650 31 6 0 0.343681 8.712161 15.007656 32 1 0 5.153710 8.020141 0.575517 33 1 0 4.611714 5.090686 3.484726 34 1 0 1.258345 6.300183 3.066978 35 1 0 0.161978 9.958462 1.147143 36 1 0 2.318783 8.932457 6.595676 37 1 0 1.726102 4.633879 10.042348 38 1 0 1.376316 5.359869 12.066741 39 1 0 0.817615 6.176795 14.313044 40 1 0 0.584537 10.202324 12.801376 41 1 0 1.145995 9.371735 10.532846 42 1 0 4.566439 8.563548 5.110792 43 1 0 4.820512 6.868192 5.596910 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.318047 0.000000 3 F 5.681267 5.451633 0.000000 4 O 2.811285 4.929775 4.246445 0.000000 5 H 2.811158 4.574038 4.582856 0.967020 0.000000 6 N 6.770416 5.082805 5.526282 4.155755 4.772289 7 N 6.439034 5.080338 3.532601 4.000624 4.688715 8 N 5.232015 5.231214 3.684016 2.862396 3.677041 9 N 2.618028 7.916672 4.766434 4.222323 4.235223 10 N 9.345684 15.107075 11.634382 11.738118 11.628833 11 C 7.188706 4.963320 4.747264 4.561402 5.183609 12 C 5.499335 5.218889 4.930783 3.012252 3.755983 13 C 4.162528 5.727159 3.010415 2.343502 3.202649 14 C 3.332979 4.909634 2.852978 1.416546 1.953483 15 C 4.632158 3.624697 2.369287 2.459568 2.575312 16 C 5.204981 2.352826 3.636879 2.772346 2.589356 17 C 6.537734 1.350510 4.101845 4.159196 3.928501 18 C 7.284093 2.373845 3.639639 5.056585 4.925597 19 C 6.879031 3.616609 2.377080 4.872614 4.901895 20 C 5.647423 4.083196 1.372906 3.762490 3.922245 21 C 2.818455 5.913781 2.883390 2.402265 2.653383 22 C 1.786746 6.872136 4.195270 2.881130 2.962684 23 C 1.689669 8.729637 6.618455 4.450536 4.378699 24 C 2.566726 8.873648 6.087243 4.913878 4.864318 25 C 3.989332 10.144350 7.095411 6.368300 6.294470 26 C 4.667614 11.242920 8.443873 7.307468 7.208760 27 C 6.046248 12.452053 9.466753 8.649331 8.541631 28 C 6.762390 12.675737 9.338018 9.151908 9.054327 29 C 6.320106 11.717622 8.141115 8.427473 8.351333 30 C 5.016338 10.428707 6.934330 7.045626 6.984194 31 C 8.180647 14.004083 10.582452 10.572115 10.467379 32 H 8.233614 5.179780 5.298079 5.573639 6.134568 33 H 4.940543 5.649225 5.545090 2.709365 3.440005 34 H 4.889152 2.570308 4.529941 2.407474 2.087396 35 H 8.316814 2.595134 4.548607 6.102036 5.918797 36 H 3.767783 6.177470 2.218803 3.380213 3.603928 37 H 2.421754 9.528444 7.685365 5.225341 5.118695 38 H 4.365329 11.256570 8.813255 7.138253 7.033318 39 H 6.727550 13.317603 10.488190 9.427892 9.308716 40 H 7.160537 12.079806 8.286537 9.065945 8.998398 41 H 4.978410 9.734337 6.004152 6.623334 6.587436 42 H 4.805394 6.183963 2.381200 3.300879 4.072017 43 H 3.744025 6.602119 3.930031 2.496223 3.432940 6 7 8 9 10 6 N 0.000000 7 N 2.275644 0.000000 8 N 2.196781 1.361824 0.000000 9 N 7.965474 6.871479 5.989411 0.000000 10 N 15.505796 14.274722 13.460887 7.608680 0.000000 11 C 1.360772 1.324970 2.083716 7.945535 15.441637 12 C 1.322361 2.218472 1.350308 6.764874 14.265686 13 C 3.600844 2.437165 1.443008 4.615894 12.028902 14 C 4.292733 3.359182 2.473667 3.782988 11.383172 15 C 4.278975 3.160633 2.852175 4.756606 12.219476 16 C 4.100823 3.629296 3.389656 5.754821 13.183945 17 C 4.669079 4.149429 4.318181 6.864336 14.113966 18 C 5.364454 4.318210 4.794945 7.139460 14.158294 19 C 5.464859 3.900268 4.401367 6.368655 13.283673 20 C 4.958273 3.294066 3.463922 5.173408 12.317285 21 C 5.729353 4.563859 3.759732 2.382247 9.942932 22 C 6.694819 5.782003 4.808365 1.344095 8.905908 23 C 8.402154 7.889247 6.732763 2.312910 7.760416 24 C 8.813771 7.940842 6.933480 1.342955 6.857186 25 C 10.229390 9.239488 8.289443 2.435827 5.392020 26 C 11.210647 10.388349 9.353099 3.716113 4.833441 27 C 12.530339 11.610374 10.622139 4.858139 3.511808 28 C 12.955929 11.813332 10.946809 5.063534 2.593508 29 C 12.123089 10.821559 10.058580 4.217968 3.514053 30 C 10.756657 9.504033 8.711929 2.834339 4.834383 31 C 14.354685 13.159136 12.323766 6.456859 1.168845 32 H 2.150483 2.099368 3.125790 8.884372 16.348044 33 H 2.153946 3.243437 2.133100 6.570763 13.971693 34 H 3.951489 4.047626 3.540390 5.920424 13.361589 35 H 6.122652 5.171597 5.774632 8.117726 14.956991 36 H 6.244086 4.727074 4.191755 2.554650 9.745358 37 H 9.118365 8.782251 7.569554 3.348473 7.686348 38 H 11.040487 10.431387 9.305712 4.070501 5.634956 39 H 13.318407 12.504755 11.466082 5.821331 3.492354 40 H 12.634290 11.182587 10.528604 4.858340 3.495223 41 H 10.177790 8.777553 8.095774 2.472228 5.654275 42 H 4.225071 2.510562 2.056080 4.689897 11.862168 43 H 4.009996 3.253701 2.080995 4.496124 11.718125 11 12 13 14 15 11 C 0.000000 12 C 2.087372 0.000000 13 C 3.467697 2.523082 0.000000 14 C 4.264630 3.234673 1.550788 0.000000 15 C 3.970434 3.618161 2.530053 1.560762 0.000000 16 C 4.000627 3.691657 3.520117 2.558777 1.396139 17 C 4.345898 4.611245 4.641854 3.830624 2.399831 18 C 4.697563 5.372576 5.025468 4.364308 2.806177 19 C 4.635407 5.288861 4.368496 3.849217 2.416227 20 C 4.271495 4.486653 3.129615 2.580186 1.394445 21 C 5.617019 4.626713 2.490855 1.476885 2.480193 22 C 6.768395 5.486284 3.509026 2.567787 3.708326 23 C 8.744538 7.115547 5.517867 4.730196 5.961707 24 C 8.945992 7.555021 5.587691 4.790751 5.882564 25 C 10.301148 8.973731 6.903535 6.157278 7.164745 26 C 11.395649 9.923162 7.998450 7.284929 8.372448 27 C 12.661674 11.247438 9.238861 8.547967 9.577506 28 C 12.943380 11.708883 9.526848 8.844438 9.742673 29 C 11.996321 10.922207 8.633039 7.946562 8.731232 30 C 10.656147 9.555624 7.294772 6.573500 7.395510 31 C 14.311523 13.111603 10.895983 10.235605 11.096609 32 H 1.081395 3.130850 4.454911 5.214110 4.709898 33 H 3.148448 1.080205 2.849131 3.355560 4.041731 34 H 4.211634 3.475434 3.751201 2.774898 2.171098 35 H 5.411132 6.286638 6.087883 5.451655 3.892531 36 H 5.901492 5.251518 2.937807 2.194459 2.702009 37 H 9.568866 7.826946 6.418326 5.677224 6.928366 38 H 11.353242 9.737916 8.017183 7.318357 8.494588 39 H 13.520168 12.020463 10.105466 9.431050 10.506974 40 H 12.400056 11.478146 9.108441 8.449172 9.108357 41 H 9.967112 9.032594 6.689867 5.970905 6.659519 42 H 3.761071 3.344361 1.088348 2.183960 2.840486 43 H 4.132134 2.786207 1.092821 2.156763 3.467329 16 17 18 19 20 16 C 0.000000 17 C 1.388275 0.000000 18 C 2.435083 1.396326 0.000000 19 C 2.782896 2.381093 1.379734 0.000000 20 C 2.396409 2.732720 2.386095 1.369103 0.000000 21 C 3.618018 4.776558 5.095337 4.358737 3.051914 22 C 4.639332 5.856617 6.296051 5.644456 4.385387 23 C 6.642930 7.909650 8.527193 8.006886 6.782584 24 C 6.752642 7.920942 8.319785 7.635593 6.439199 25 C 8.074555 9.172818 9.463276 8.709498 7.569133 26 C 9.201689 10.343663 10.726878 10.032749 8.877775 27 C 10.441659 11.533161 11.833636 11.089814 9.977316 28 C 10.691287 11.687041 11.825305 10.990603 9.951281 29 C 9.743387 10.669444 10.695860 9.800295 8.806802 30 C 8.406004 9.376879 9.464446 8.594546 7.546527 31 C 12.055262 13.012212 13.094698 12.235353 11.238526 32 H 4.638174 4.683554 4.855780 4.888080 4.798879 33 H 4.056529 5.135812 6.054414 6.012983 5.108894 34 H 1.083198 2.136444 3.404054 3.864863 3.393608 35 H 3.403195 2.143393 1.089075 2.175933 3.390857 36 H 3.991635 4.933581 4.949910 3.988522 2.740162 37 H 7.513374 8.792797 9.487479 9.029254 7.814490 38 H 9.228158 10.432834 10.947320 10.341014 9.151788 39 H 11.323977 12.443122 12.803244 12.096804 10.970861 40 H 10.162493 10.994080 10.886782 9.930848 9.023428 41 H 7.731014 8.626933 8.603418 7.672003 6.668975 42 H 4.038671 4.978655 5.062829 4.154378 2.933242 43 H 4.374615 5.592484 6.075178 5.438653 4.164450 21 22 23 24 25 21 C 0.000000 22 C 1.380212 0.000000 23 C 3.795431 2.432028 0.000000 24 C 3.530805 2.226248 1.402693 0.000000 25 C 4.806904 3.603194 2.543926 1.465327 0.000000 26 C 6.021909 4.726329 3.002939 2.502144 1.402797 27 C 7.223299 5.984920 4.386913 3.771019 2.422846 28 C 7.427059 6.336369 5.207157 4.263698 2.798513 29 C 6.485319 5.554143 4.962906 3.754694 2.422863 30 C 5.119188 4.171262 3.792212 2.478368 1.403395 31 C 8.803489 7.745882 6.605839 5.688348 4.223176 32 H 6.532719 7.740158 9.780433 9.932286 11.266847 33 H 4.653113 5.264166 6.575240 7.192671 8.631986 34 H 3.915638 4.709700 6.421928 6.752768 8.134361 35 H 6.147565 7.326005 9.532005 9.296958 10.396426 36 H 1.084989 2.085011 4.462813 3.871093 4.928846 37 H 4.842657 3.495804 1.081594 2.236386 2.927915 38 H 6.195259 4.833988 2.689073 2.736955 2.165992 39 H 8.156231 6.872545 5.039209 4.647392 3.406817 40 H 6.972493 6.199827 5.911381 4.624761 3.407494 41 H 4.494180 3.785632 4.071395 2.670118 2.149201 42 H 2.684120 3.810046 5.955269 5.782045 6.969997 43 H 2.784884 3.414930 5.050829 5.268394 6.582127 26 27 28 29 30 26 C 0.000000 27 C 1.384622 0.000000 28 C 2.411832 1.403421 0.000000 29 C 2.791887 2.430619 1.404063 0.000000 30 C 2.418304 2.791696 2.411655 1.383863 0.000000 31 C 3.713460 2.448923 1.424663 2.450801 3.714045 32 H 12.395344 13.644088 13.874517 12.881378 11.555636 33 H 9.466106 10.818710 11.397277 10.721494 9.356171 34 H 9.148216 10.440197 10.826805 9.991011 8.635541 35 H 11.665198 12.738357 12.681385 11.528281 10.338057 36 H 6.255264 7.331302 7.328778 6.237777 4.936877 37 H 2.860919 4.191359 5.247275 5.290782 4.308313 38 H 1.085078 2.130600 3.388852 3.876889 3.408279 39 H 2.147369 1.084359 2.158799 3.412292 3.876035 40 H 3.876479 3.412111 2.159087 1.084615 2.147461 41 H 3.397081 3.876027 3.398718 2.145982 1.084413 42 H 8.147370 9.301165 9.441156 8.449896 7.166264 43 H 7.555933 8.813781 9.211362 8.436342 7.115093 31 32 33 34 35 31 C 0.000000 32 H 15.228326 0.000000 33 H 12.810508 4.164008 0.000000 34 H 12.216138 4.933508 3.589217 0.000000 35 H 13.917618 5.385280 6.997119 4.274434 0.000000 36 H 8.643550 6.716506 5.449289 4.528256 5.949034 37 H 6.572500 10.622437 7.178986 7.186874 10.484385 38 H 4.577464 12.385233 9.175579 9.049522 11.910470 39 H 2.671176 14.523061 11.525072 11.255375 13.713927 40 H 2.673250 13.232948 11.364285 10.509007 11.664440 41 H 4.593765 10.818363 8.945087 8.073799 9.455366 42 H 10.761120 4.605312 3.834959 4.499275 6.087328 43 H 10.583212 5.162596 2.768473 4.405930 7.145077 36 37 38 39 40 36 H 0.000000 37 H 5.541533 0.000000 38 H 6.601831 2.178894 0.000000 39 H 8.330962 4.630851 2.454667 0.000000 40 H 6.567410 6.318464 4.961449 4.306315 0.000000 41 H 4.131549 4.798373 4.301273 4.960380 2.480191 42 H 2.718995 6.915928 8.296124 10.219184 8.813979 43 H 3.393726 5.859134 7.483063 9.616247 8.998014 41 42 43 41 H 0.000000 42 H 6.461522 0.000000 43 H 6.643287 1.781880 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): 0.3450497 0.0570237 0.0542927 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2809.4616409440 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 : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ 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-127091.chk" B after Tr= 0.000002 -0.000000 -0.000000 Rot= 1.000000 -0.000000 -0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36981363. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2346. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 3317 240. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 2346. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2307 384. Error on total polarization charges = 0.00950 SCF Done: E(RM06L) = -1754.61657232 A.U. after 5 cycles NFock= 5 Conv=0.29D-08 -V/T= 2.0065 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000001585 0.000000241 0.000000398 2 9 0.000001986 -0.000000299 -0.000000760 3 9 0.000001760 -0.000000800 -0.000000447 4 8 -0.000000054 -0.000000599 0.000000640 5 1 -0.000000202 -0.000000146 0.000000223 6 7 0.000001393 -0.000002451 0.000001203 7 7 0.000002937 -0.000002062 0.000001042 8 7 0.000000448 -0.000001822 0.000000635 9 7 -0.000000678 0.000000629 -0.000000163 10 7 -0.000002592 0.000002854 -0.000001107 11 6 0.000001018 -0.000002344 0.000001026 12 6 0.000001196 -0.000001922 0.000001506 13 6 0.000000454 -0.000001393 0.000000744 14 6 0.000000409 -0.000000527 0.000000211 15 6 0.000001255 -0.000000582 -0.000000180 16 6 0.000001272 -0.000000436 -0.000000228 17 6 0.000001965 -0.000000273 -0.000000543 18 6 0.000002612 -0.000000578 -0.000000939 19 6 0.000002529 -0.000000314 -0.000000878 20 6 0.000002115 -0.000000543 -0.000000209 21 6 0.000000326 -0.000000239 0.000000066 22 6 -0.000000288 0.000000088 0.000000107 23 6 -0.000001596 0.000000688 0.000000267 24 6 -0.000001477 0.000000838 -0.000000071 25 6 -0.000001645 0.000001308 -0.000000319 26 6 -0.000002434 0.000001567 -0.000000040 27 6 -0.000002685 0.000001999 -0.000000339 28 6 -0.000002123 0.000002100 -0.000000731 29 6 -0.000001346 0.000001794 -0.000000756 30 6 -0.000001097 0.000001409 -0.000000625 31 6 -0.000002401 0.000002547 -0.000000829 32 1 0.000002452 -0.000002679 0.000000950 33 1 0.000000127 -0.000001873 0.000001386 34 1 0.000000775 -0.000000406 -0.000000094 35 1 0.000003135 -0.000000261 -0.000001230 36 1 0.000000711 -0.000000134 -0.000000207 37 1 -0.000002433 0.000000847 0.000000483 38 1 -0.000002841 0.000001407 0.000000166 39 1 -0.000003284 0.000002154 -0.000000178 40 1 -0.000000933 0.000001963 -0.000001118 41 1 -0.000000494 0.000001245 -0.000000754 42 1 0.000001114 -0.000001492 0.000000685 43 1 0.000000199 -0.000001500 0.000001007 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003284 RMS 0.000001378 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000463 RMS 0.000000082 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 24 DE= -2.27D-11 DEPred=-1.28D-11 R= 1.78D+00 Trust test= 1.78D+00 RLast= 3.78D-05 DXMaxT set to 9.34D-02 ITU= 0 -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 1 1 1 0 1 ITU= 0 -1 1 0 Eigenvalues --- 0.00234 0.00513 0.00626 0.00955 0.01138 Eigenvalues --- 0.01252 0.01520 0.01580 0.01643 0.01799 Eigenvalues --- 0.01809 0.01829 0.01991 0.02040 0.02047 Eigenvalues --- 0.02069 0.02119 0.02127 0.02131 0.02170 Eigenvalues --- 0.02172 0.02192 0.02206 0.02212 0.02244 Eigenvalues --- 0.02271 0.02282 0.02384 0.02448 0.02460 Eigenvalues --- 0.02474 0.03006 0.03592 0.04574 0.05237 Eigenvalues --- 0.05537 0.06396 0.06628 0.07065 0.07495 Eigenvalues --- 0.08531 0.08574 0.09283 0.12723 0.13428 Eigenvalues --- 0.15263 0.15538 0.15863 0.15986 0.15998 Eigenvalues --- 0.16003 0.16007 0.16026 0.16036 0.16166 Eigenvalues --- 0.16403 0.17564 0.20351 0.21401 0.22092 Eigenvalues --- 0.22948 0.23238 0.23311 0.23644 0.23882 Eigenvalues --- 0.24038 0.24251 0.24746 0.24919 0.24976 Eigenvalues --- 0.25013 0.25186 0.25700 0.26085 0.26207 Eigenvalues --- 0.26758 0.30617 0.32217 0.33935 0.34131 Eigenvalues --- 0.34247 0.34638 0.34857 0.35025 0.35102 Eigenvalues --- 0.35144 0.35187 0.35283 0.35481 0.35654 Eigenvalues --- 0.35856 0.36382 0.36690 0.37776 0.39783 Eigenvalues --- 0.40389 0.41454 0.41614 0.41873 0.42316 Eigenvalues --- 0.43445 0.43892 0.44449 0.44962 0.45375 Eigenvalues --- 0.45762 0.46441 0.46696 0.46787 0.48838 Eigenvalues --- 0.48954 0.50926 0.51127 0.51368 0.52377 Eigenvalues --- 0.53127 0.54351 0.54717 0.55595 0.56330 Eigenvalues --- 0.58994 0.65760 1.22476 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 24 23 22 21 20 19 18 17 16 15 RFO step: Lambda=-1.37393369D-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= 2.34338981D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000564 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.37646 -0.00000 0.00000 -0.00000 -0.00000 3.37646 R2 3.19301 -0.00000 0.00000 -0.00000 -0.00000 3.19301 R3 2.55209 0.00000 0.00000 0.00000 0.00000 2.55209 R4 2.59442 -0.00000 0.00000 0.00000 0.00000 2.59442 R5 1.82740 0.00000 0.00000 -0.00000 -0.00000 1.82740 R6 2.67688 0.00000 0.00000 -0.00000 -0.00000 2.67688 R7 2.57149 0.00000 0.00000 0.00000 0.00000 2.57149 R8 2.49890 0.00000 0.00000 0.00000 0.00000 2.49890 R9 2.57347 -0.00000 0.00000 -0.00000 -0.00000 2.57347 R10 2.50383 -0.00000 0.00000 -0.00000 -0.00000 2.50383 R11 2.55171 -0.00000 0.00000 -0.00000 -0.00000 2.55171 R12 2.72689 0.00000 0.00000 -0.00000 -0.00000 2.72689 R13 2.53997 -0.00000 0.00000 -0.00000 -0.00000 2.53997 R14 2.53782 -0.00000 0.00000 -0.00000 -0.00000 2.53782 R15 2.20880 -0.00000 0.00000 0.00000 0.00000 2.20880 R16 2.04354 0.00000 0.00000 -0.00000 -0.00000 2.04354 R17 2.04129 0.00000 0.00000 -0.00000 -0.00000 2.04129 R18 2.93056 0.00000 0.00000 0.00000 0.00000 2.93057 R19 2.05668 -0.00000 0.00000 -0.00000 -0.00000 2.05668 R20 2.06513 -0.00000 0.00000 -0.00000 -0.00000 2.06513 R21 2.94941 0.00000 0.00000 0.00000 0.00000 2.94941 R22 2.79091 -0.00000 0.00000 -0.00000 -0.00000 2.79091 R23 2.63832 0.00000 0.00000 -0.00000 -0.00000 2.63832 R24 2.63512 0.00000 0.00000 0.00000 0.00000 2.63512 R25 2.62346 -0.00000 0.00000 -0.00000 -0.00000 2.62346 R26 2.04695 0.00000 0.00000 -0.00000 -0.00000 2.04695 R27 2.63867 -0.00000 0.00000 -0.00000 -0.00000 2.63867 R28 2.60732 0.00000 0.00000 0.00000 0.00000 2.60732 R29 2.05805 0.00000 0.00000 -0.00000 -0.00000 2.05805 R30 2.58723 0.00000 0.00000 0.00000 0.00000 2.58723 R31 2.60822 -0.00000 0.00000 -0.00000 -0.00000 2.60822 R32 2.05033 0.00000 0.00000 -0.00000 -0.00000 2.05033 R33 2.65071 0.00000 0.00000 0.00000 0.00000 2.65071 R34 2.04392 0.00000 0.00000 -0.00000 -0.00000 2.04392 R35 2.76907 -0.00000 0.00000 0.00000 0.00000 2.76907 R36 2.65090 0.00000 0.00000 0.00000 0.00000 2.65090 R37 2.65203 0.00000 0.00000 0.00000 0.00000 2.65203 R38 2.61656 -0.00000 0.00000 -0.00000 -0.00000 2.61656 R39 2.05050 0.00000 0.00000 -0.00000 -0.00000 2.05050 R40 2.65208 -0.00000 0.00000 0.00000 0.00000 2.65208 R41 2.04914 0.00000 0.00000 -0.00000 -0.00000 2.04914 R42 2.65329 -0.00000 0.00000 -0.00000 -0.00000 2.65329 R43 2.69222 0.00000 0.00000 -0.00000 -0.00000 2.69222 R44 2.61512 0.00000 0.00000 -0.00000 -0.00000 2.61512 R45 2.04962 0.00000 0.00000 -0.00000 -0.00000 2.04962 R46 2.04924 0.00000 0.00000 -0.00000 -0.00000 2.04924 A1 1.54882 -0.00000 0.00000 -0.00000 -0.00000 1.54882 A2 1.89563 -0.00000 0.00000 0.00000 0.00000 1.89563 A3 1.78266 -0.00000 0.00000 -0.00000 -0.00000 1.78266 A4 1.77499 -0.00000 0.00000 -0.00000 -0.00000 1.77499 A5 1.91577 0.00000 0.00000 0.00000 0.00000 1.91577 A6 2.10554 -0.00000 0.00000 -0.00000 -0.00000 2.10554 A7 2.25408 -0.00000 0.00000 0.00000 0.00000 2.25408 A8 1.95288 -0.00000 0.00000 -0.00000 -0.00000 1.95288 A9 2.02167 0.00000 0.00000 0.00000 0.00000 2.02167 A10 2.14698 -0.00000 0.00000 -0.00000 -0.00000 2.14698 A11 2.11449 -0.00000 0.00000 -0.00000 -0.00000 2.11449 A12 1.92955 -0.00000 0.00000 -0.00000 -0.00000 1.92955 A13 2.21864 -0.00000 0.00000 -0.00000 -0.00000 2.21864 A14 2.13499 0.00000 0.00000 0.00000 0.00000 2.13499 A15 1.94400 0.00000 0.00000 0.00000 0.00000 1.94400 A16 1.88163 -0.00000 0.00000 -0.00000 -0.00000 1.88163 A17 1.91155 -0.00000 0.00000 -0.00000 -0.00000 1.91155 A18 1.92798 -0.00000 0.00000 -0.00000 -0.00000 1.92798 A19 1.88651 -0.00000 0.00000 -0.00000 -0.00000 1.88651 A20 1.91216 0.00000 0.00000 -0.00000 -0.00000 1.91216 A21 1.81926 0.00000 0.00000 0.00000 0.00000 1.81926 A22 1.94271 0.00000 0.00000 0.00000 0.00000 1.94271 A23 1.95881 -0.00000 0.00000 -0.00000 -0.00000 1.95881 A24 1.89896 0.00000 0.00000 0.00000 0.00000 1.89897 A25 1.93186 -0.00000 0.00000 -0.00000 -0.00000 1.93186 A26 1.91005 0.00000 0.00000 0.00000 0.00000 1.91005 A27 2.08993 -0.00000 0.00000 -0.00000 -0.00000 2.08993 A28 2.12127 0.00000 0.00000 0.00000 0.00000 2.12127 A29 2.06564 -0.00000 0.00000 -0.00000 -0.00000 2.06564 A30 2.07793 0.00000 0.00000 0.00000 0.00000 2.07793 A31 2.12477 0.00000 0.00000 -0.00000 -0.00000 2.12477 A32 2.07910 -0.00000 0.00000 0.00000 0.00000 2.07910 A33 2.06681 -0.00000 0.00000 -0.00000 -0.00000 2.06681 A34 2.08700 -0.00000 0.00000 -0.00000 -0.00000 2.08700 A35 2.12873 0.00000 0.00000 0.00000 0.00000 2.12873 A36 2.06163 0.00000 0.00000 0.00000 0.00000 2.06163 A37 2.07087 0.00000 0.00000 -0.00000 -0.00000 2.07087 A38 2.14999 -0.00000 0.00000 -0.00000 -0.00000 2.14999 A39 2.10246 -0.00000 0.00000 -0.00000 -0.00000 2.10246 A40 2.05554 0.00000 0.00000 0.00000 0.00000 2.05554 A41 2.09795 -0.00000 0.00000 -0.00000 -0.00000 2.09794 A42 2.12802 -0.00000 0.00000 0.00000 0.00000 2.12802 A43 2.23322 -0.00000 0.00000 -0.00000 -0.00000 2.23322 A44 2.04284 0.00000 0.00000 0.00000 0.00000 2.04284 A45 2.00688 0.00000 0.00000 0.00000 0.00000 2.00688 A46 1.96732 0.00000 0.00000 0.00000 0.00000 1.96732 A47 2.18594 -0.00000 0.00000 -0.00000 -0.00000 2.18594 A48 2.12847 0.00000 0.00000 0.00000 0.00000 2.12847 A49 1.95246 0.00000 0.00000 0.00000 0.00000 1.95246 A50 2.09836 0.00000 0.00000 -0.00000 -0.00000 2.09836 A51 2.23232 -0.00000 0.00000 -0.00000 -0.00000 2.23232 A52 2.00311 0.00000 0.00000 0.00000 0.00000 2.00311 A53 2.09871 -0.00000 0.00000 -0.00000 -0.00000 2.09871 A54 2.18136 0.00000 0.00000 -0.00000 -0.00000 2.18136 A55 2.11991 -0.00000 0.00000 -0.00000 -0.00000 2.11991 A56 2.08576 0.00000 0.00000 0.00000 0.00000 2.08576 A57 2.07751 -0.00000 0.00000 -0.00000 -0.00000 2.07751 A58 2.10717 -0.00000 0.00000 -0.00000 -0.00000 2.10717 A59 2.10358 -0.00000 0.00000 -0.00000 -0.00000 2.10358 A60 2.07242 0.00000 0.00000 0.00000 0.00000 2.07242 A61 2.09053 0.00000 0.00000 -0.00000 -0.00000 2.09053 A62 2.10085 -0.00000 0.00000 -0.00000 -0.00000 2.10085 A63 2.09181 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1.20989 D8 0.00327 0.00000 0.00000 0.00001 0.00001 0.00328 D9 3.13451 -0.00000 0.00000 -0.00000 -0.00000 3.13451 D10 -0.01181 0.00000 0.00000 0.00000 0.00000 -0.01181 D11 3.13366 -0.00000 0.00000 -0.00000 -0.00000 3.13365 D12 -0.01333 0.00000 0.00000 0.00002 0.00002 -0.01332 D13 -3.03284 0.00000 0.00000 0.00001 0.00001 -3.03283 D14 0.00624 -0.00000 0.00000 -0.00001 -0.00001 0.00622 D15 -3.12521 -0.00000 0.00000 -0.00000 -0.00000 -3.12522 D16 0.01673 -0.00000 0.00000 -0.00001 -0.00001 0.01672 D17 -3.12852 -0.00000 0.00000 -0.00001 -0.00001 -3.12852 D18 3.02279 -0.00000 0.00000 -0.00001 -0.00001 3.02279 D19 -0.12245 -0.00000 0.00000 0.00000 0.00000 -0.12245 D20 1.72589 0.00000 0.00000 0.00001 0.00001 1.72590 D21 -0.39195 0.00000 0.00000 0.00000 0.00000 -0.39195 D22 -2.47138 0.00000 0.00000 0.00001 0.00001 -2.47138 D23 -1.26737 -0.00000 0.00000 -0.00000 -0.00000 -1.26737 D24 2.89797 -0.00000 0.00000 -0.00000 -0.00000 2.89796 D25 0.81854 -0.00000 0.00000 -0.00000 -0.00000 0.81854 D26 0.01999 0.00000 0.00000 0.00000 0.00000 0.01999 D27 -3.06647 0.00000 0.00000 0.00000 0.00000 -3.06646 D28 -0.01623 0.00000 0.00000 0.00000 0.00000 -0.01623 D29 3.13144 -0.00000 0.00000 -0.00000 -0.00000 3.13144 D30 1.18768 0.00000 0.00000 0.00001 0.00001 1.18768 D31 -0.88655 0.00000 0.00000 0.00001 0.00001 -0.88655 D32 -2.98598 -0.00000 0.00000 0.00001 0.00001 -2.98597 D33 -3.00490 0.00000 0.00000 0.00001 0.00001 -3.00489 D34 1.20406 0.00000 0.00000 0.00001 0.00001 1.20406 D35 -0.89537 -0.00000 0.00000 0.00001 0.00001 -0.89536 D36 -0.91304 0.00000 0.00000 0.00001 0.00001 -0.91303 D37 -2.98727 0.00000 0.00000 0.00001 0.00001 -2.98726 D38 1.19649 -0.00000 0.00000 0.00001 0.00001 1.19650 D39 -0.08447 -0.00000 0.00000 -0.00000 -0.00000 -0.08447 D40 -3.10326 -0.00000 0.00000 -0.00000 -0.00000 -3.10326 D41 1.91060 0.00000 0.00000 0.00000 0.00000 1.91060 D42 -1.10819 -0.00000 0.00000 -0.00000 -0.00000 -1.10819 D43 -2.25973 0.00000 0.00000 0.00000 0.00000 -2.25973 D44 1.00467 0.00000 0.00000 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0.00000 -3.12278 D63 -3.12033 0.00000 0.00000 -0.00000 -0.00000 -3.12033 D64 0.06007 0.00000 0.00000 -0.00000 -0.00000 0.06007 D65 0.06058 -0.00000 0.00000 -0.00000 -0.00000 0.06058 D66 -3.04220 -0.00000 0.00000 -0.00000 -0.00000 -3.04220 D67 -0.02955 0.00000 0.00000 0.00000 0.00000 -0.02955 D68 3.07135 0.00000 0.00000 0.00000 0.00000 3.07135 D69 3.05330 0.00000 0.00000 0.00000 0.00000 3.05330 D70 -0.02460 -0.00000 0.00000 0.00000 0.00000 -0.02460 D71 0.03433 -0.00000 0.00000 -0.00000 -0.00000 0.03432 D72 3.11363 0.00000 0.00000 0.00000 0.00000 3.11363 D73 -3.08258 -0.00000 0.00000 -0.00000 -0.00000 -3.08258 D74 -0.00327 -0.00000 0.00000 -0.00000 -0.00000 -0.00327 D75 0.00489 -0.00000 0.00000 -0.00000 -0.00000 0.00488 D76 3.14007 -0.00000 0.00000 -0.00000 -0.00000 3.14007 D77 -3.12632 -0.00000 0.00000 -0.00000 -0.00000 -3.12632 D78 0.00887 0.00000 0.00000 0.00000 0.00000 0.00887 D79 -3.08629 0.00000 0.00000 -0.00000 -0.00000 -3.08629 D80 0.05239 0.00000 0.00000 -0.00000 -0.00000 0.05239 D81 0.06204 -0.00000 0.00000 -0.00000 -0.00000 0.06203 D82 -3.08247 -0.00000 0.00000 -0.00000 -0.00000 -3.08247 D83 3.14035 0.00000 0.00000 -0.00000 -0.00000 3.14035 D84 0.00437 0.00000 0.00000 -0.00000 -0.00000 0.00437 D85 0.00165 0.00000 0.00000 0.00000 0.00000 0.00165 D86 -3.13433 0.00000 0.00000 -0.00000 -0.00000 -3.13433 D87 -3.14048 0.00000 0.00000 0.00000 0.00000 -3.14048 D88 0.00145 0.00000 0.00000 0.00000 0.00000 0.00145 D89 -0.00173 -0.00000 0.00000 0.00000 0.00000 -0.00173 D90 3.14021 0.00000 0.00000 0.00000 0.00000 3.14021 D91 -0.00065 -0.00000 0.00000 -0.00000 -0.00000 -0.00065 D92 -3.14019 0.00000 0.00000 -0.00000 -0.00000 -3.14019 D93 3.13543 -0.00000 0.00000 0.00000 0.00000 3.13543 D94 -0.00411 0.00000 0.00000 0.00000 0.00000 -0.00411 D95 -0.00030 0.00000 0.00000 0.00000 0.00000 -0.00030 D96 -3.14050 0.00000 0.00000 -0.00000 -0.00000 -3.14050 D97 3.13925 -0.00000 0.00000 -0.00000 -0.00000 3.13925 D98 -0.00095 -0.00000 0.00000 -0.00000 -0.00000 -0.00095 D99 0.00023 0.00000 0.00000 0.00000 0.00000 0.00023 D100 -3.14135 -0.00000 0.00000 -0.00000 -0.00000 -3.14135 D101 3.14042 0.00000 0.00000 0.00000 0.00000 3.14042 D102 -0.00115 -0.00000 0.00000 0.00000 0.00000 -0.00115 D103 0.00080 -0.00000 0.00000 -0.00000 -0.00000 0.00080 D104 -3.14114 -0.00000 0.00000 -0.00000 -0.00000 -3.14114 D105 -3.14081 0.00000 0.00000 0.00000 0.00000 -3.14081 D106 0.00044 0.00000 0.00000 0.00000 0.00000 0.00044 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000035 0.000006 NO RMS Displacement 0.000006 0.000004 NO Predicted change in Energy=-1.774141D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.177076 5.356962 7.775487 2 9 0 0.039238 7.367327 1.071620 3 9 0 2.830187 10.167873 4.824999 4 8 0 2.569961 5.935523 5.052582 5 1 0 1.620278 5.753277 5.048678 6 7 0 4.944804 6.169242 1.650250 7 7 0 4.797985 8.215379 2.635302 8 7 0 4.641614 7.222449 3.554109 9 7 0 1.773857 7.737774 8.787030 10 7 0 0.080890 9.098204 16.079155 11 6 0 4.979783 7.523329 1.520151 12 6 0 4.720313 6.019981 2.944841 13 6 0 4.280625 7.531501 4.916623 14 6 0 2.761282 7.335167 5.157444 15 6 0 1.973202 8.100015 4.048428 16 6 0 1.291494 7.382864 3.063454 17 6 0 0.697479 8.073631 2.015936 18 6 0 0.724193 9.467651 1.940307 19 6 0 1.426826 10.158028 2.906408 20 6 0 2.047060 9.487112 3.926029 21 6 0 2.371893 7.854534 6.484027 22 6 0 2.087716 7.135304 7.627240 23 6 0 1.806928 5.512488 9.416762 24 6 0 1.626869 6.853417 9.786948 25 6 0 1.295699 7.314849 11.137721 26 6 0 1.200729 6.420442 12.214223 27 6 0 0.888227 6.873194 13.484867 28 6 0 0.664181 8.241538 13.701724 29 6 0 0.757902 9.145257 12.631257 30 6 0 1.070982 8.681256 11.365650 31 6 0 0.343684 8.712163 15.007656 32 1 0 5.153705 8.020160 0.575521 33 1 0 4.611714 5.090688 3.484714 34 1 0 1.258344 6.300180 3.066980 35 1 0 0.161981 9.958457 1.147140 36 1 0 2.318784 8.932456 6.595676 37 1 0 1.726101 4.633880 10.042349 38 1 0 1.376312 5.359869 12.066741 39 1 0 0.817614 6.176796 14.313044 40 1 0 0.584541 10.202326 12.801377 41 1 0 1.145996 9.371736 10.532846 42 1 0 4.566442 8.563541 5.110800 43 1 0 4.820510 6.868181 5.596908 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.318042 0.000000 3 F 5.681267 5.451633 0.000000 4 O 2.811281 4.929775 4.246446 0.000000 5 H 2.811152 4.574039 4.582856 0.967020 0.000000 6 N 6.770424 5.082794 5.526271 4.155762 4.772296 7 N 6.439038 5.080351 3.532596 4.000634 4.688726 8 N 5.232019 5.231214 3.684012 2.862402 3.677047 9 N 2.618028 7.916671 4.766435 4.222321 4.235220 10 N 9.345684 15.107077 11.634383 11.738115 11.628830 11 C 7.188709 4.963316 4.747251 4.561408 5.183615 12 C 5.499345 5.218885 4.930779 3.012261 3.755993 13 C 4.162528 5.727160 3.010418 2.343502 3.202650 14 C 3.332978 4.909634 2.852979 1.416546 1.953483 15 C 4.632156 3.624697 2.369288 2.459568 2.575312 16 C 5.204977 2.352826 3.636879 2.772346 2.589357 17 C 6.537731 1.350510 4.101845 4.159196 3.928501 18 C 7.284090 2.373845 3.639639 5.056585 4.925598 19 C 6.879029 3.616609 2.377080 4.872614 4.901895 20 C 5.647422 4.083196 1.372906 3.762491 3.922246 21 C 2.818455 5.913780 2.883391 2.402264 2.653382 22 C 1.786746 6.872135 4.195270 2.881128 2.962681 23 C 1.689669 8.729636 6.618455 4.450533 4.378696 24 C 2.566726 8.873647 6.087243 4.913876 4.864314 25 C 3.989332 10.144350 7.095411 6.368297 6.294467 26 C 4.667614 11.242920 8.443874 7.307465 7.208756 27 C 6.046248 12.452053 9.466754 8.649329 8.541627 28 C 6.762390 12.675737 9.338019 9.151905 9.054324 29 C 6.320106 11.717624 8.141116 8.427471 8.351331 30 C 5.016338 10.428708 6.934331 7.045625 6.984191 31 C 8.180647 14.004084 10.582453 10.572112 10.467376 32 H 8.233617 5.179776 5.298063 5.573645 6.134574 33 H 4.940556 5.649217 5.545088 2.709374 3.440015 34 H 4.889147 2.570308 4.529941 2.407473 2.087397 35 H 8.316811 2.595134 4.548607 6.102036 5.918797 36 H 3.767783 6.177471 2.218803 3.380213 3.603927 37 H 2.421754 9.528443 7.685365 5.225338 5.118692 38 H 4.365329 11.256568 8.813256 7.138249 7.033313 39 H 6.727550 13.317602 10.488191 9.427889 9.308712 40 H 7.160537 12.079808 8.286538 9.065943 8.998396 41 H 4.978410 9.734339 6.004153 6.623332 6.587434 42 H 4.805390 6.183969 2.381206 3.300879 4.072017 43 H 3.744026 6.602116 3.930038 2.496220 3.432937 6 7 8 9 10 6 N 0.000000 7 N 2.275644 0.000000 8 N 2.196781 1.361824 0.000000 9 N 7.965476 6.871478 5.989412 0.000000 10 N 15.505798 14.274717 13.460886 7.608679 0.000000 11 C 1.360772 1.324970 2.083716 7.945532 15.441632 12 C 1.322361 2.218472 1.350308 6.764879 14.265690 13 C 3.600843 2.437165 1.443008 4.615894 12.028901 14 C 4.292733 3.359186 2.473669 3.782988 11.383171 15 C 4.278967 3.160638 2.852174 4.756606 12.219477 16 C 4.100816 3.629307 3.389657 5.754820 13.183946 17 C 4.669067 4.149440 4.318180 6.864335 14.113967 18 C 5.364437 4.318216 4.794942 7.139460 14.158297 19 C 5.464843 3.900269 4.401363 6.368655 13.283675 20 C 4.958260 3.294066 3.463918 5.173408 12.317287 21 C 5.729352 4.563859 3.759732 2.382247 9.942932 22 C 6.694821 5.782003 4.808366 1.344095 8.905908 23 C 8.402160 7.889248 6.732764 2.312910 7.760415 24 C 8.813775 7.940841 6.933481 1.342955 6.857185 25 C 10.229393 9.239485 8.289443 2.435827 5.392020 26 C 11.210652 10.388347 9.353100 3.716113 4.833441 27 C 12.530343 11.610371 10.622139 4.858139 3.511808 28 C 12.955931 11.813328 10.946808 5.063534 2.593508 29 C 12.123090 10.821555 10.058579 4.217968 3.514052 30 C 10.756659 9.504029 8.711929 2.834339 4.834383 31 C 14.354687 13.159131 12.323766 6.456859 1.168845 32 H 2.150483 2.099368 3.125790 8.884368 16.348037 33 H 2.153946 3.243438 2.133100 6.570772 13.971704 34 H 3.951487 4.047640 3.540393 5.920422 13.361588 35 H 6.122634 5.171603 5.774629 8.117727 14.956995 36 H 6.244082 4.727071 4.191753 2.554651 9.745359 37 H 9.118372 8.782252 7.569556 3.348473 7.686347 38 H 11.040493 10.431386 9.305714 4.070501 5.634956 39 H 13.318412 12.504752 11.466083 5.821330 3.492354 40 H 12.634290 11.182582 10.528603 4.858340 3.495223 41 H 10.177790 8.777549 8.095773 2.472228 5.654275 42 H 4.225071 2.510561 2.056080 4.689892 11.862161 43 H 4.009996 3.253699 2.080995 4.496128 11.718127 11 12 13 14 15 11 C 0.000000 12 C 2.087372 0.000000 13 C 3.467696 2.523083 0.000000 14 C 4.264628 3.234676 1.550788 0.000000 15 C 3.970426 3.618158 2.530054 1.560762 0.000000 16 C 4.000623 3.691655 3.520118 2.558777 1.396139 17 C 4.345890 4.611240 4.641856 3.830624 2.399831 18 C 4.697549 5.372569 5.025470 4.364309 2.806177 19 C 4.635391 5.288853 4.368498 3.849218 2.416227 20 C 4.271482 4.486648 3.129617 2.580187 1.394445 21 C 5.617015 4.626716 2.490856 1.476885 2.480193 22 C 6.768394 5.486290 3.509026 2.567787 3.708325 23 C 8.744539 7.115555 5.517865 4.730194 5.961707 24 C 8.945991 7.555028 5.587690 4.790750 5.882564 25 C 10.301146 8.973737 6.903534 6.157278 7.164745 26 C 11.395648 9.923169 7.998448 7.284928 8.372448 27 C 12.661672 11.247444 9.238860 8.547966 9.577507 28 C 12.943376 11.708888 9.526847 8.844437 9.742674 29 C 11.996316 10.922212 8.633038 7.946561 8.731233 30 C 10.656143 9.555629 7.294772 6.573500 7.395511 31 C 14.311518 13.111608 10.895982 10.235604 11.096609 32 H 1.081395 3.130850 4.454910 5.214108 4.709890 33 H 3.148448 1.080204 2.849132 3.355564 4.041729 34 H 4.211636 3.475436 3.751201 2.774897 2.171098 35 H 5.411118 6.286629 6.087885 5.451655 3.892531 36 H 5.901484 5.251519 2.937807 2.194459 2.702010 37 H 9.568868 7.826954 6.418323 5.677223 6.928365 38 H 11.353243 9.737923 8.017181 7.318356 8.494587 39 H 13.520167 12.020470 10.105464 9.431049 10.506974 40 H 12.400050 11.478150 9.108440 8.449172 9.108359 41 H 9.967106 9.032598 6.689867 5.970905 6.659521 42 H 3.761070 3.344361 1.088348 2.183960 2.840490 43 H 4.132135 2.786206 1.092821 2.156763 3.467329 16 17 18 19 20 16 C 0.000000 17 C 1.388275 0.000000 18 C 2.435083 1.396326 0.000000 19 C 2.782897 2.381093 1.379734 0.000000 20 C 2.396409 2.732719 2.386095 1.369103 0.000000 21 C 3.618018 4.776558 5.095337 4.358738 3.051915 22 C 4.639331 5.856616 6.296050 5.644456 4.385387 23 C 6.642928 7.909649 8.527192 8.006886 6.782584 24 C 6.752641 7.920942 8.319785 7.635594 6.439199 25 C 8.074555 9.172818 9.463277 8.709499 7.569134 26 C 9.201688 10.343662 10.726879 10.032751 8.877776 27 C 10.441658 11.533161 11.833638 11.089815 9.977317 28 C 10.691288 11.687042 11.825307 10.990605 9.951283 29 C 9.743387 10.669446 10.695863 9.800298 8.806803 30 C 8.406004 9.376880 9.464448 8.594548 7.546529 31 C 12.055262 13.012214 13.094700 12.235356 11.238528 32 H 4.638171 4.683546 4.855764 4.888061 4.798864 33 H 4.056525 5.135805 6.054405 6.012977 5.108890 34 H 1.083198 2.136444 3.404054 3.864863 3.393608 35 H 3.403195 2.143393 1.089075 2.175933 3.390857 36 H 3.991635 4.933582 4.949911 3.988523 2.740163 37 H 7.513373 8.792796 9.487479 9.029254 7.814490 38 H 9.228157 10.432833 10.947319 10.341014 9.151789 39 H 11.323976 12.443122 12.803245 12.096805 10.970862 40 H 10.162494 10.994082 10.886785 9.930851 9.023430 41 H 7.731015 8.626935 8.603421 7.672006 6.668977 42 H 4.038676 4.978661 5.062837 4.154386 2.933249 43 H 4.374613 5.592482 6.075179 5.438656 4.164453 21 22 23 24 25 21 C 0.000000 22 C 1.380212 0.000000 23 C 3.795431 2.432028 0.000000 24 C 3.530805 2.226248 1.402693 0.000000 25 C 4.806904 3.603194 2.543926 1.465327 0.000000 26 C 6.021909 4.726329 3.002939 2.502144 1.402797 27 C 7.223299 5.984920 4.386913 3.771019 2.422846 28 C 7.427059 6.336368 5.207157 4.263698 2.798513 29 C 6.485319 5.554143 4.962906 3.754694 2.422863 30 C 5.119188 4.171262 3.792212 2.478368 1.403395 31 C 8.803489 7.745882 6.605839 5.688348 4.223176 32 H 6.532714 7.740155 9.780433 9.932283 11.266843 33 H 4.653120 5.264175 6.575252 7.192682 8.631997 34 H 3.915638 4.709698 6.421926 6.752766 8.134360 35 H 6.147566 7.326004 9.532005 9.296959 10.396427 36 H 1.084989 2.085011 4.462813 3.871093 4.928846 37 H 4.842656 3.495803 1.081594 2.236386 2.927915 38 H 6.195258 4.833987 2.689073 2.736955 2.165992 39 H 8.156230 6.872545 5.039209 4.647392 3.406817 40 H 6.972493 6.199827 5.911381 4.624762 3.407494 41 H 4.494180 3.785632 4.071396 2.670118 2.149201 42 H 2.684118 3.810041 5.955262 5.782039 6.969991 43 H 2.784888 3.414933 5.050828 5.268396 6.582129 26 27 28 29 30 26 C 0.000000 27 C 1.384622 0.000000 28 C 2.411832 1.403421 0.000000 29 C 2.791887 2.430619 1.404063 0.000000 30 C 2.418304 2.791696 2.411655 1.383863 0.000000 31 C 3.713460 2.448923 1.424663 2.450801 3.714045 32 H 12.395342 13.644084 13.874510 12.881370 11.555629 33 H 9.466118 10.818722 11.397288 10.721504 9.356181 34 H 9.148215 10.440196 10.826804 9.991011 8.635540 35 H 11.665199 12.738358 12.681388 11.528285 10.338059 36 H 6.255264 7.331303 7.328779 6.237777 4.936878 37 H 2.860918 4.191358 5.247275 5.290782 4.308313 38 H 1.085078 2.130600 3.388852 3.876889 3.408279 39 H 2.147368 1.084359 2.158799 3.412292 3.876035 40 H 3.876479 3.412111 2.159087 1.084615 2.147461 41 H 3.397081 3.876027 3.398718 2.145982 1.084413 42 H 8.147362 9.301158 9.441150 8.449890 7.166258 43 H 7.555934 8.813783 9.211364 8.436345 7.115096 31 32 33 34 35 31 C 0.000000 32 H 15.228319 0.000000 33 H 12.810518 4.164008 0.000000 34 H 12.216138 4.933511 3.589215 0.000000 35 H 13.917621 5.385262 6.997110 4.274434 0.000000 36 H 8.643550 6.716497 5.449293 4.528256 5.949035 37 H 6.572499 10.622439 7.178998 7.186872 10.484385 38 H 4.577464 12.385232 9.175591 9.049519 11.910470 39 H 2.671176 14.523058 11.525084 11.255373 13.713929 40 H 2.673250 13.232938 11.364294 10.509007 11.664444 41 H 4.593764 10.818355 8.945095 8.073799 9.455369 42 H 10.761113 4.605311 3.834959 4.499279 6.087336 43 H 10.583215 5.162596 2.768472 4.405926 7.145077 36 37 38 39 40 36 H 0.000000 37 H 5.541533 0.000000 38 H 6.601831 2.178893 0.000000 39 H 8.330963 4.630850 2.454667 0.000000 40 H 6.567411 6.318464 4.961449 4.306315 0.000000 41 H 4.131550 4.798373 4.301273 4.960380 2.480191 42 H 2.718993 6.915920 8.296117 10.219176 8.813974 43 H 3.393730 5.859131 7.483063 9.616248 8.998018 41 42 43 41 H 0.000000 42 H 6.461518 0.000000 43 H 6.643291 1.781880 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): 0.3450500 0.0570237 0.0542927 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2809.4617019224 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 : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ 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-127091.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= 36981363. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2683. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 3203 1145. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 618. Iteration 1 A^-1*A deviation from orthogonality is 2.78D-15 for 2556 372. Error on total polarization charges = 0.00950 SCF Done: E(RM06L) = -1754.61657232 A.U. after 4 cycles NFock= 4 Conv=0.72D-08 -V/T= 2.0065 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000001078 0.000000274 0.000000420 2 9 0.000001954 -0.000000300 -0.000000756 3 9 0.000001729 -0.000000985 -0.000000555 4 8 0.000000032 -0.000000642 0.000000418 5 1 -0.000000250 -0.000000136 0.000000148 6 7 0.000001291 -0.000002325 0.000001207 7 7 0.000000698 -0.000002127 0.000000628 8 7 0.000001950 -0.000001851 0.000001056 9 7 -0.000000520 0.000000688 -0.000000258 10 7 -0.000002590 0.000002858 -0.000001090 11 6 0.000002573 -0.000002468 0.000001161 12 6 -0.000000029 -0.000001838 0.000001246 13 6 0.000000617 -0.000001359 0.000000894 14 6 0.000000537 -0.000000536 0.000000246 15 6 0.000001181 -0.000000392 -0.000000287 16 6 0.000001371 -0.000000400 -0.000000157 17 6 0.000002013 -0.000000259 -0.000000570 18 6 0.000002691 -0.000000373 -0.000000857 19 6 0.000002505 -0.000000768 -0.000000873 20 6 0.000002199 -0.000000409 -0.000000097 21 6 0.000000352 -0.000000194 -0.000000044 22 6 -0.000000637 0.000000110 -0.000000023 23 6 -0.000002041 0.000000594 0.000000286 24 6 -0.000001279 0.000000880 0.000000124 25 6 -0.000001635 0.000001370 -0.000000261 26 6 -0.000002445 0.000001567 -0.000000015 27 6 -0.000002684 0.000002062 -0.000000329 28 6 -0.000002127 0.000002101 -0.000000711 29 6 -0.000001355 0.000001751 -0.000000741 30 6 -0.000001103 0.000001386 -0.000000633 31 6 -0.000002398 0.000002533 -0.000000882 32 1 0.000002494 -0.000002683 0.000000947 33 1 0.000000109 -0.000001883 0.000001413 34 1 0.000000770 -0.000000428 -0.000000119 35 1 0.000003117 -0.000000275 -0.000001228 36 1 0.000000741 -0.000000134 -0.000000186 37 1 -0.000002467 0.000000751 0.000000553 38 1 -0.000002838 0.000001367 0.000000156 39 1 -0.000003285 0.000002136 -0.000000162 40 1 -0.000000933 0.000001978 -0.000001116 41 1 -0.000000488 0.000001251 -0.000000770 42 1 0.000001110 -0.000001392 0.000000661 43 1 0.000000145 -0.000001499 0.000001152 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003285 RMS 0.000001380 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000458 RMS 0.000000085 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 25 DE= 1.50D-11 DEPred=-1.77D-11 R=-8.46D-01 Trust test=-8.46D-01 RLast= 3.99D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 1 1 1 0 ITU= 1 0 -1 1 0 Eigenvalues --- 0.00233 0.00479 0.00663 0.00953 0.01138 Eigenvalues --- 0.01250 0.01518 0.01580 0.01684 0.01799 Eigenvalues --- 0.01810 0.01829 0.01992 0.02040 0.02047 Eigenvalues --- 0.02067 0.02119 0.02127 0.02132 0.02170 Eigenvalues --- 0.02172 0.02192 0.02206 0.02212 0.02244 Eigenvalues --- 0.02266 0.02288 0.02383 0.02447 0.02460 Eigenvalues --- 0.02469 0.03263 0.03647 0.04661 0.05235 Eigenvalues --- 0.05536 0.06361 0.06617 0.07080 0.07488 Eigenvalues --- 0.08528 0.08561 0.09219 0.12710 0.13502 Eigenvalues --- 0.15256 0.15530 0.15870 0.15986 0.15997 Eigenvalues --- 0.16003 0.16008 0.16026 0.16036 0.16167 Eigenvalues --- 0.16395 0.17608 0.20338 0.21369 0.22093 Eigenvalues --- 0.22888 0.23111 0.23367 0.23633 0.23898 Eigenvalues --- 0.24034 0.24269 0.24745 0.24913 0.24976 Eigenvalues --- 0.25013 0.25180 0.25720 0.26088 0.26232 Eigenvalues --- 0.26733 0.30688 0.32165 0.33932 0.34132 Eigenvalues --- 0.34285 0.34641 0.34858 0.35028 0.35107 Eigenvalues --- 0.35145 0.35187 0.35284 0.35477 0.35660 Eigenvalues --- 0.35874 0.36359 0.36756 0.37793 0.39768 Eigenvalues --- 0.40327 0.41418 0.41554 0.41870 0.42318 Eigenvalues --- 0.43410 0.43878 0.44465 0.45013 0.45384 Eigenvalues --- 0.45788 0.46445 0.46700 0.46841 0.48777 Eigenvalues --- 0.48972 0.50926 0.51152 0.51614 0.52367 Eigenvalues --- 0.53157 0.54377 0.54671 0.55465 0.56367 Eigenvalues --- 0.58966 0.65748 1.22463 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 25 24 23 22 21 20 19 18 17 16 RFO step: Lambda=-1.27514637D-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= 2.32600933D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000468 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 3.37646 -0.00000 0.00000 0.00000 0.00000 3.37646 R2 3.19301 0.00000 0.00000 0.00000 0.00000 3.19301 R3 2.55209 0.00000 0.00000 -0.00000 -0.00000 2.55209 R4 2.59442 -0.00000 0.00000 -0.00000 -0.00000 2.59442 R5 1.82740 0.00000 0.00000 0.00000 0.00000 1.82740 R6 2.67688 0.00000 0.00000 0.00000 0.00000 2.67688 R7 2.57149 -0.00000 0.00000 -0.00000 -0.00000 2.57149 R8 2.49890 0.00000 0.00000 0.00000 0.00000 2.49890 R9 2.57347 -0.00000 0.00000 -0.00000 -0.00000 2.57347 R10 2.50383 0.00000 0.00000 0.00000 0.00000 2.50383 R11 2.55171 -0.00000 0.00000 -0.00000 -0.00000 2.55171 R12 2.72689 0.00000 0.00000 -0.00000 -0.00000 2.72689 R13 2.53997 0.00000 0.00000 -0.00000 -0.00000 2.53997 R14 2.53782 0.00000 0.00000 0.00000 0.00000 2.53782 R15 2.20880 -0.00000 0.00000 -0.00000 -0.00000 2.20880 R16 2.04354 0.00000 0.00000 0.00000 0.00000 2.04354 R17 2.04129 0.00000 0.00000 0.00000 0.00000 2.04129 R18 2.93057 -0.00000 0.00000 -0.00000 -0.00000 2.93056 R19 2.05668 0.00000 0.00000 0.00000 0.00000 2.05668 R20 2.06513 0.00000 0.00000 0.00000 0.00000 2.06513 R21 2.94941 -0.00000 0.00000 -0.00000 -0.00000 2.94941 R22 2.79091 -0.00000 0.00000 -0.00000 -0.00000 2.79091 R23 2.63832 -0.00000 0.00000 -0.00000 -0.00000 2.63832 R24 2.63512 -0.00000 0.00000 -0.00000 -0.00000 2.63512 R25 2.62346 0.00000 0.00000 0.00000 0.00000 2.62346 R26 2.04695 0.00000 0.00000 0.00000 0.00000 2.04695 R27 2.63867 -0.00000 0.00000 0.00000 0.00000 2.63867 R28 2.60732 -0.00000 0.00000 -0.00000 -0.00000 2.60732 R29 2.05805 0.00000 0.00000 0.00000 0.00000 2.05805 R30 2.58723 -0.00000 0.00000 -0.00000 -0.00000 2.58723 R31 2.60822 0.00000 0.00000 0.00000 0.00000 2.60822 R32 2.05033 0.00000 0.00000 -0.00000 -0.00000 2.05033 R33 2.65071 0.00000 0.00000 0.00000 0.00000 2.65071 R34 2.04392 0.00000 0.00000 0.00000 0.00000 2.04392 R35 2.76907 0.00000 0.00000 0.00000 0.00000 2.76907 R36 2.65090 0.00000 0.00000 0.00000 0.00000 2.65090 R37 2.65203 -0.00000 0.00000 0.00000 0.00000 2.65203 R38 2.61656 0.00000 0.00000 -0.00000 -0.00000 2.61656 R39 2.05050 0.00000 0.00000 0.00000 0.00000 2.05050 R40 2.65208 -0.00000 0.00000 -0.00000 -0.00000 2.65208 R41 2.04914 0.00000 0.00000 0.00000 0.00000 2.04914 R42 2.65329 -0.00000 0.00000 -0.00000 -0.00000 2.65329 R43 2.69222 -0.00000 0.00000 -0.00000 -0.00000 2.69222 R44 2.61512 0.00000 0.00000 0.00000 0.00000 2.61512 R45 2.04962 0.00000 0.00000 0.00000 0.00000 2.04962 R46 2.04924 0.00000 0.00000 0.00000 0.00000 2.04924 A1 1.54882 0.00000 0.00000 0.00000 0.00000 1.54882 A2 1.89563 -0.00000 0.00000 -0.00000 -0.00000 1.89563 A3 1.78266 -0.00000 0.00000 -0.00000 -0.00000 1.78266 A4 1.77499 0.00000 0.00000 0.00000 0.00000 1.77499 A5 1.91577 -0.00000 0.00000 -0.00000 -0.00000 1.91577 A6 2.10554 0.00000 0.00000 -0.00000 -0.00000 2.10554 A7 2.25408 -0.00000 0.00000 -0.00000 -0.00000 2.25408 A8 1.95288 0.00000 0.00000 0.00000 0.00000 1.95288 A9 2.02167 -0.00000 0.00000 -0.00000 -0.00000 2.02167 A10 2.14698 -0.00000 0.00000 0.00000 0.00000 2.14698 A11 2.11449 0.00000 0.00000 0.00000 0.00000 2.11449 A12 1.92955 0.00000 0.00000 0.00000 0.00000 1.92955 A13 2.21864 -0.00000 0.00000 -0.00000 -0.00000 2.21864 A14 2.13499 0.00000 0.00000 -0.00000 -0.00000 2.13499 A15 1.94400 -0.00000 0.00000 -0.00000 -0.00000 1.94400 A16 1.88163 0.00000 0.00000 0.00000 0.00000 1.88163 A17 1.91155 0.00000 0.00000 0.00000 0.00000 1.91155 A18 1.92798 0.00000 0.00000 0.00000 0.00000 1.92798 A19 1.88651 0.00000 0.00000 0.00000 0.00000 1.88651 A20 1.91216 -0.00000 0.00000 0.00000 0.00000 1.91216 A21 1.81926 0.00000 0.00000 -0.00000 -0.00000 1.81926 A22 1.94271 -0.00000 0.00000 -0.00000 -0.00000 1.94271 A23 1.95881 0.00000 0.00000 0.00000 0.00000 1.95881 A24 1.89897 -0.00000 0.00000 -0.00000 -0.00000 1.89897 A25 1.93186 -0.00000 0.00000 0.00000 0.00000 1.93186 A26 1.91005 0.00000 0.00000 0.00000 0.00000 1.91005 A27 2.08993 0.00000 0.00000 0.00000 0.00000 2.08993 A28 2.12127 -0.00000 0.00000 -0.00000 -0.00000 2.12127 A29 2.06564 0.00000 0.00000 0.00000 0.00000 2.06564 A30 2.07793 -0.00000 0.00000 -0.00000 -0.00000 2.07793 A31 2.12477 0.00000 0.00000 0.00000 0.00000 2.12477 A32 2.07910 -0.00000 0.00000 -0.00000 -0.00000 2.07910 A33 2.06681 0.00000 0.00000 0.00000 0.00000 2.06681 A34 2.08700 0.00000 0.00000 0.00000 0.00000 2.08700 A35 2.12873 -0.00000 0.00000 -0.00000 -0.00000 2.12873 A36 2.06163 -0.00000 0.00000 -0.00000 -0.00000 2.06163 A37 2.07087 0.00000 0.00000 0.00000 0.00000 2.07087 A38 2.14999 0.00000 0.00000 0.00000 0.00000 2.14999 A39 2.10246 0.00000 0.00000 0.00000 0.00000 2.10247 A40 2.05554 -0.00000 0.00000 0.00000 0.00000 2.05554 A41 2.09794 0.00000 0.00000 0.00000 0.00000 2.09795 A42 2.12802 -0.00000 0.00000 -0.00000 -0.00000 2.12802 A43 2.23322 0.00000 0.00000 0.00000 0.00000 2.23322 A44 2.04284 -0.00000 0.00000 -0.00000 -0.00000 2.04284 A45 2.00688 -0.00000 0.00000 -0.00000 -0.00000 2.00688 A46 1.96732 -0.00000 0.00000 -0.00000 -0.00000 1.96732 A47 2.18594 0.00000 0.00000 0.00000 0.00000 2.18594 A48 2.12847 -0.00000 0.00000 -0.00000 -0.00000 2.12847 A49 1.95246 -0.00000 0.00000 -0.00000 -0.00000 1.95246 A50 2.09836 0.00000 0.00000 0.00000 0.00000 2.09836 A51 2.23232 0.00000 0.00000 0.00000 0.00000 2.23232 A52 2.00311 -0.00000 0.00000 -0.00000 -0.00000 2.00311 A53 2.09871 -0.00000 0.00000 -0.00000 -0.00000 2.09871 A54 2.18136 0.00000 0.00000 0.00000 0.00000 2.18136 A55 2.11991 0.00000 0.00000 0.00000 0.00000 2.11991 A56 2.08576 0.00000 0.00000 -0.00000 -0.00000 2.08576 A57 2.07751 -0.00000 0.00000 -0.00000 -0.00000 2.07751 A58 2.10717 -0.00000 0.00000 -0.00000 -0.00000 2.10717 A59 2.10358 -0.00000 0.00000 -0.00000 -0.00000 2.10358 A60 2.07242 0.00000 0.00000 0.00000 0.00000 2.07242 A61 2.09053 0.00000 0.00000 0.00000 0.00000 2.09053 A62 2.10085 -0.00000 0.00000 -0.00000 -0.00000 2.10085 A63 2.09181 0.00000 0.00000 0.00000 0.00000 2.09181 A64 2.09335 0.00000 0.00000 -0.00000 -0.00000 2.09335 A65 2.09398 0.00000 0.00000 0.00000 0.00000 2.09398 A66 2.09585 -0.00000 0.00000 0.00000 0.00000 2.09585 A67 2.09041 0.00000 0.00000 0.00000 0.00000 2.09041 A68 2.09099 -0.00000 0.00000 -0.00000 -0.00000 2.09099 A69 2.10178 -0.00000 0.00000 -0.00000 -0.00000 2.10178 A70 2.10740 -0.00000 0.00000 -0.00000 -0.00000 2.10740 A71 2.07618 0.00000 0.00000 -0.00000 -0.00000 2.07618 A72 2.09961 0.00000 0.00000 0.00000 0.00000 2.09961 A73 3.14150 -0.00000 0.00000 -0.00000 -0.00000 3.14150 A74 3.14175 0.00000 0.00000 0.00000 0.00000 3.14175 D1 -0.01459 0.00000 0.00000 0.00000 0.00000 -0.01458 D2 3.06972 0.00000 0.00000 0.00000 0.00000 3.06972 D3 0.00533 -0.00000 0.00000 -0.00000 -0.00000 0.00532 D4 3.13743 -0.00000 0.00000 -0.00000 -0.00000 3.13742 D5 -2.98186 0.00000 0.00000 0.00000 0.00000 -2.98186 D6 -0.93769 -0.00000 0.00000 0.00000 0.00000 -0.93769 D7 1.20989 0.00000 0.00000 0.00000 0.00000 1.20989 D8 0.00328 -0.00000 0.00000 -0.00001 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-3.06646 -0.00000 0.00000 -0.00000 -0.00000 -3.06647 D28 -0.01623 -0.00000 0.00000 -0.00000 -0.00000 -0.01623 D29 3.13144 0.00000 0.00000 0.00000 0.00000 3.13144 D30 1.18768 -0.00000 0.00000 -0.00001 -0.00001 1.18768 D31 -0.88655 -0.00000 0.00000 -0.00001 -0.00001 -0.88655 D32 -2.98597 -0.00000 0.00000 -0.00001 -0.00001 -2.98598 D33 -3.00489 -0.00000 0.00000 -0.00001 -0.00001 -3.00490 D34 1.20406 -0.00000 0.00000 -0.00001 -0.00001 1.20406 D35 -0.89536 -0.00000 0.00000 -0.00001 -0.00001 -0.89537 D36 -0.91303 -0.00000 0.00000 -0.00001 -0.00001 -0.91303 D37 -2.98726 0.00000 0.00000 -0.00001 -0.00001 -2.98726 D38 1.19650 0.00000 0.00000 -0.00001 -0.00001 1.19650 D39 -0.08447 0.00000 0.00000 0.00000 0.00000 -0.08447 D40 -3.10326 0.00000 0.00000 0.00000 0.00000 -3.10326 D41 1.91060 0.00000 0.00000 -0.00000 -0.00000 1.91060 D42 -1.10819 0.00000 0.00000 0.00000 0.00000 -1.10819 D43 -2.25973 -0.00000 0.00000 -0.00000 -0.00000 -2.25973 D44 1.00466 -0.00000 0.00000 0.00000 0.00000 1.00467 D45 0.20857 0.00000 0.00000 0.00000 0.00000 0.20857 D46 -2.95815 0.00000 0.00000 0.00000 0.00000 -2.95815 D47 -1.81596 -0.00000 0.00000 0.00000 0.00000 -1.81596 D48 1.30050 -0.00000 0.00000 0.00000 0.00000 1.30050 D49 2.37443 0.00000 0.00000 0.00000 0.00000 2.37443 D50 -0.79229 0.00000 0.00000 0.00000 0.00000 -0.79229 D51 -3.04027 0.00000 0.00000 0.00000 0.00000 -3.04027 D52 0.04423 0.00000 0.00000 0.00000 0.00000 0.04423 D53 -0.01759 -0.00000 0.00000 -0.00000 -0.00000 -0.01759 D54 3.06691 -0.00000 0.00000 -0.00000 -0.00000 3.06691 D55 -0.01045 0.00000 0.00000 0.00000 0.00000 -0.01044 D56 3.06893 -0.00000 0.00000 -0.00000 -0.00000 3.06893 D57 -3.03089 0.00000 0.00000 0.00000 0.00000 -3.03089 D58 0.04849 0.00000 0.00000 0.00000 0.00000 0.04849 D59 -3.13947 0.00000 0.00000 0.00000 0.00000 -3.13947 D60 -0.03676 0.00000 0.00000 0.00000 0.00000 -0.03676 D61 0.05770 0.00000 0.00000 0.00000 0.00000 0.05770 D62 -3.12278 0.00000 0.00000 0.00000 0.00000 -3.12278 D63 -3.12033 0.00000 0.00000 -0.00000 -0.00000 -3.12033 D64 0.06007 0.00000 0.00000 -0.00000 -0.00000 0.06007 D65 0.06058 -0.00000 0.00000 0.00000 0.00000 0.06058 D66 -3.04220 0.00000 0.00000 0.00000 0.00000 -3.04220 D67 -0.02955 -0.00000 0.00000 -0.00000 -0.00000 -0.02955 D68 3.07135 -0.00000 0.00000 -0.00000 -0.00000 3.07135 D69 3.05330 -0.00000 0.00000 -0.00000 -0.00000 3.05330 D70 -0.02460 -0.00000 0.00000 -0.00000 -0.00000 -0.02460 D71 0.03432 0.00000 0.00000 0.00000 0.00000 0.03433 D72 3.11363 -0.00000 0.00000 -0.00000 -0.00000 3.11363 D73 -3.08258 0.00000 0.00000 0.00000 0.00000 -3.08258 D74 -0.00327 0.00000 0.00000 -0.00000 -0.00000 -0.00327 D75 0.00488 0.00000 0.00000 0.00000 0.00000 0.00488 D76 3.14007 0.00000 0.00000 0.00000 0.00000 3.14007 D77 -3.12632 0.00000 0.00000 0.00000 0.00000 -3.12632 D78 0.00887 -0.00000 0.00000 -0.00000 -0.00000 0.00887 D79 -3.08629 -0.00000 0.00000 -0.00000 -0.00000 -3.08629 D80 0.05239 -0.00000 0.00000 -0.00000 -0.00000 0.05239 D81 0.06203 0.00000 0.00000 0.00000 0.00000 0.06203 D82 -3.08247 0.00000 0.00000 0.00000 0.00000 -3.08247 D83 3.14035 0.00000 0.00000 0.00000 0.00000 3.14035 D84 0.00437 0.00000 0.00000 0.00000 0.00000 0.00437 D85 0.00165 -0.00000 0.00000 -0.00000 -0.00000 0.00165 D86 -3.13433 -0.00000 0.00000 -0.00000 -0.00000 -3.13433 D87 -3.14048 -0.00000 0.00000 -0.00000 -0.00000 -3.14048 D88 0.00145 -0.00000 0.00000 -0.00000 -0.00000 0.00145 D89 -0.00173 0.00000 0.00000 -0.00000 -0.00000 -0.00173 D90 3.14021 0.00000 0.00000 0.00000 0.00000 3.14021 D91 -0.00065 0.00000 0.00000 0.00000 0.00000 -0.00065 D92 -3.14019 0.00000 0.00000 0.00000 0.00000 -3.14019 D93 3.13543 0.00000 0.00000 0.00000 0.00000 3.13543 D94 -0.00411 0.00000 0.00000 0.00000 0.00000 -0.00411 D95 -0.00030 -0.00000 0.00000 -0.00000 -0.00000 -0.00030 D96 -3.14050 -0.00000 0.00000 -0.00000 -0.00000 -3.14050 D97 3.13925 0.00000 0.00000 0.00000 0.00000 3.13925 D98 -0.00095 0.00000 0.00000 0.00000 0.00000 -0.00095 D99 0.00023 -0.00000 0.00000 -0.00000 -0.00000 0.00023 D100 -3.14135 -0.00000 0.00000 0.00000 0.00000 -3.14135 D101 3.14042 -0.00000 0.00000 -0.00000 -0.00000 3.14042 D102 -0.00115 -0.00000 0.00000 -0.00000 -0.00000 -0.00115 D103 0.00080 0.00000 0.00000 0.00000 0.00000 0.00080 D104 -3.14114 0.00000 0.00000 0.00000 0.00000 -3.14114 D105 -3.14081 0.00000 0.00000 0.00000 0.00000 -3.14081 D106 0.00044 -0.00000 0.00000 -0.00000 -0.00000 0.00044 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000029 0.000006 NO RMS Displacement 0.000005 0.000004 NO Predicted change in Energy=-1.487905D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.177083 5.356963 7.775487 2 9 0 0.039238 7.367331 1.071620 3 9 0 2.830186 10.167875 4.825000 4 8 0 2.569963 5.935525 5.052579 5 1 0 1.620280 5.753278 5.048675 6 7 0 4.944808 6.169232 1.650256 7 7 0 4.797975 8.215373 2.635296 8 7 0 4.641612 7.222449 3.554108 9 7 0 1.773859 7.737774 8.787030 10 7 0 0.080887 9.098202 16.079155 11 6 0 4.979786 7.523318 1.520149 12 6 0 4.720312 6.019977 2.944846 13 6 0 4.280624 7.531506 4.916622 14 6 0 2.761281 7.335170 5.157443 15 6 0 1.973200 8.100018 4.048428 16 6 0 1.291494 7.382867 3.063453 17 6 0 0.697479 8.073634 2.015936 18 6 0 0.724191 9.467655 1.940308 19 6 0 1.426824 10.158031 2.906410 20 6 0 2.047059 9.487115 3.926030 21 6 0 2.371893 7.854535 6.484027 22 6 0 2.087718 7.135304 7.627240 23 6 0 1.806931 5.512488 9.416762 24 6 0 1.626871 6.853417 9.786948 25 6 0 1.295700 7.314848 11.137722 26 6 0 1.200730 6.420441 12.214223 27 6 0 0.888226 6.873192 13.484866 28 6 0 0.664180 8.241536 13.701724 29 6 0 0.757901 9.145256 12.631257 30 6 0 1.070982 8.681255 11.365650 31 6 0 0.343681 8.712161 15.007656 32 1 0 5.153708 8.020144 0.575517 33 1 0 4.611715 5.090687 3.484724 34 1 0 1.258345 6.300183 3.066978 35 1 0 0.161979 9.958461 1.147142 36 1 0 2.318782 8.932457 6.595677 37 1 0 1.726103 4.633879 10.042349 38 1 0 1.376314 5.359868 12.066741 39 1 0 0.817613 6.176795 14.313044 40 1 0 0.584539 10.202324 12.801377 41 1 0 1.145997 9.371735 10.532846 42 1 0 4.566439 8.563547 5.110793 43 1 0 4.820511 6.868190 5.596910 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.318046 0.000000 3 F 5.681267 5.451633 0.000000 4 O 2.811284 4.929775 4.246445 0.000000 5 H 2.811157 4.574038 4.582856 0.967020 0.000000 6 N 6.770416 5.082802 5.526280 4.155756 4.772290 7 N 6.439034 5.080339 3.532600 4.000626 4.688716 8 N 5.232015 5.231214 3.684015 2.862397 3.677042 9 N 2.618028 7.916672 4.766435 4.222322 4.235222 10 N 9.345684 15.107076 11.634382 11.738117 11.628832 11 C 7.188705 4.963318 4.747262 4.561402 5.183610 12 C 5.499335 5.218888 4.930782 3.012253 3.755985 13 C 4.162527 5.727159 3.010416 2.343502 3.202649 14 C 3.332979 4.909634 2.852978 1.416546 1.953483 15 C 4.632158 3.624697 2.369287 2.459568 2.575312 16 C 5.204980 2.352826 3.636879 2.772346 2.589356 17 C 6.537734 1.350510 4.101845 4.159196 3.928501 18 C 7.284092 2.373845 3.639639 5.056585 4.925598 19 C 6.879030 3.616609 2.377080 4.872614 4.901894 20 C 5.647423 4.083196 1.372905 3.762490 3.922245 21 C 2.818455 5.913781 2.883391 2.402265 2.653383 22 C 1.786746 6.872137 4.195270 2.881130 2.962683 23 C 1.689670 8.729638 6.618456 4.450536 4.378698 24 C 2.566726 8.873648 6.087243 4.913878 4.864317 25 C 3.989333 10.144351 7.095411 6.368299 6.294469 26 C 4.667615 11.242921 8.443874 7.307467 7.208759 27 C 6.046248 12.452054 9.466754 8.649331 8.541630 28 C 6.762391 12.675738 9.338019 9.151907 9.054326 29 C 6.320106 11.717624 8.141115 8.427472 8.351333 30 C 5.016339 10.428708 6.934331 7.045626 6.984193 31 C 8.180647 14.004084 10.582452 10.572114 10.467378 32 H 8.233614 5.179777 5.298075 5.573639 6.134569 33 H 4.940544 5.649224 5.545090 2.709367 3.440007 34 H 4.889151 2.570308 4.529941 2.407473 2.087396 35 H 8.316814 2.595134 4.548607 6.102036 5.918797 36 H 3.767783 6.177471 2.218803 3.380213 3.603928 37 H 2.421755 9.528444 7.685365 5.225340 5.118694 38 H 4.365329 11.256570 8.813256 7.138252 7.033317 39 H 6.727550 13.317603 10.488191 9.427892 9.308715 40 H 7.160537 12.079807 8.286537 9.065944 8.998397 41 H 4.978410 9.734339 6.004152 6.623333 6.587435 42 H 4.805393 6.183964 2.381201 3.300879 4.072017 43 H 3.744024 6.602118 3.930032 2.496222 3.432939 6 7 8 9 10 6 N 0.000000 7 N 2.275644 0.000000 8 N 2.196781 1.361824 0.000000 9 N 7.965474 6.871478 5.989410 0.000000 10 N 15.505796 14.274721 13.460886 7.608680 0.000000 11 C 1.360772 1.324970 2.083716 7.945534 15.441635 12 C 1.322361 2.218472 1.350308 6.764874 14.265686 13 C 3.600844 2.437165 1.443008 4.615894 12.028901 14 C 4.292733 3.359182 2.473668 3.782988 11.383171 15 C 4.278973 3.160633 2.852175 4.756606 12.219476 16 C 4.100821 3.629297 3.389656 5.754821 13.183946 17 C 4.669076 4.149430 4.318181 6.864336 14.113967 18 C 5.364450 4.318210 4.794944 7.139460 14.158295 19 C 5.464856 3.900267 4.401366 6.368655 13.283674 20 C 4.958270 3.294065 3.463921 5.173408 12.317286 21 C 5.729352 4.563859 3.759732 2.382247 9.942932 22 C 6.694818 5.782002 4.808365 1.344095 8.905908 23 C 8.402154 7.889247 6.732762 2.312910 7.760416 24 C 8.813772 7.940841 6.933480 1.342956 6.857186 25 C 10.229390 9.239487 8.289442 2.435827 5.392020 26 C 11.210647 10.388349 9.353099 3.716113 4.833441 27 C 12.530340 11.610373 10.622139 4.858139 3.511808 28 C 12.955929 11.813331 10.946808 5.063535 2.593508 29 C 12.123089 10.821558 10.058579 4.217968 3.514052 30 C 10.756657 9.504031 8.711929 2.834339 4.834383 31 C 14.354685 13.159135 12.323766 6.456859 1.168845 32 H 2.150483 2.099368 3.125790 8.884371 16.348042 33 H 2.153946 3.243437 2.133100 6.570764 13.971695 34 H 3.951488 4.047627 3.540391 5.920423 13.361589 35 H 6.122648 5.171597 5.774631 8.117727 14.956993 36 H 6.244086 4.727074 4.191755 2.554650 9.745358 37 H 9.118365 8.782251 7.569554 3.348473 7.686348 38 H 11.040488 10.431387 9.305713 4.070501 5.634956 39 H 13.318408 12.504754 11.466083 5.821331 3.492354 40 H 12.634289 11.182585 10.528602 4.858340 3.495223 41 H 10.177789 8.777552 8.095773 2.472228 5.654275 42 H 4.225071 2.510562 2.056080 4.689896 11.862166 43 H 4.009996 3.253700 2.080995 4.496124 11.718125 11 12 13 14 15 11 C 0.000000 12 C 2.087372 0.000000 13 C 3.467696 2.523082 0.000000 14 C 4.264629 3.234674 1.550788 0.000000 15 C 3.970432 3.618160 2.530053 1.560762 0.000000 16 C 4.000626 3.691656 3.520117 2.558777 1.396139 17 C 4.345895 4.611244 4.641854 3.830624 2.399831 18 C 4.697559 5.372575 5.025468 4.364308 2.806177 19 C 4.635403 5.288859 4.368496 3.849217 2.416227 20 C 4.271492 4.486652 3.129615 2.580186 1.394445 21 C 5.617018 4.626713 2.490855 1.476885 2.480193 22 C 6.768394 5.486284 3.509026 2.567787 3.708326 23 C 8.744537 7.115548 5.517867 4.730196 5.961708 24 C 8.945991 7.555022 5.587691 4.790751 5.882565 25 C 10.301147 8.973732 6.903535 6.157278 7.164746 26 C 11.395648 9.923163 7.998449 7.284929 8.372448 27 C 12.661673 11.247439 9.238861 8.547967 9.577507 28 C 12.943378 11.708883 9.526848 8.844438 9.742673 29 C 11.996320 10.922207 8.633038 7.946561 8.731232 30 C 10.656146 9.555624 7.294771 6.573500 7.395510 31 C 14.311521 13.111603 10.895982 10.235604 11.096609 32 H 1.081395 3.130850 4.454911 5.214109 4.709896 33 H 3.148448 1.080205 2.849131 3.355561 4.041731 34 H 4.211633 3.475434 3.751201 2.774898 2.171098 35 H 5.411128 6.286636 6.087883 5.451655 3.892531 36 H 5.901490 5.251518 2.937807 2.194459 2.702010 37 H 9.568866 7.826947 6.418325 5.677224 6.928366 38 H 11.353243 9.737917 8.017184 7.318357 8.494588 39 H 13.520168 12.020464 10.105465 9.431050 10.506974 40 H 12.400054 11.478146 9.108440 8.449172 9.108358 41 H 9.967110 9.032594 6.689866 5.970905 6.659520 42 H 3.761071 3.344361 1.088348 2.183960 2.840487 43 H 4.132135 2.786207 1.092821 2.156763 3.467329 16 17 18 19 20 16 C 0.000000 17 C 1.388275 0.000000 18 C 2.435083 1.396326 0.000000 19 C 2.782896 2.381092 1.379734 0.000000 20 C 2.396409 2.732720 2.386095 1.369103 0.000000 21 C 3.618018 4.776558 5.095337 4.358737 3.051915 22 C 4.639332 5.856617 6.296051 5.644456 4.385387 23 C 6.642930 7.909651 8.527194 8.006886 6.782585 24 C 6.752642 7.920943 8.319786 7.635594 6.439199 25 C 8.074556 9.172819 9.463277 8.709499 7.569133 26 C 9.201689 10.343663 10.726879 10.032750 8.877776 27 C 10.441659 11.533162 11.833637 11.089815 9.977316 28 C 10.691288 11.687042 11.825307 10.990604 9.951282 29 C 9.743387 10.669445 10.695862 9.800297 8.806802 30 C 8.406004 9.376880 9.464448 8.594547 7.546528 31 C 12.055262 13.012213 13.094699 12.235354 11.238527 32 H 4.638172 4.683551 4.855776 4.888076 4.798876 33 H 4.056529 5.135811 6.054412 6.012982 5.108893 34 H 1.083198 2.136444 3.404054 3.864862 3.393608 35 H 3.403195 2.143393 1.089075 2.175933 3.390857 36 H 3.991635 4.933582 4.949911 3.988522 2.740163 37 H 7.513375 8.792798 9.487480 9.029255 7.814491 38 H 9.228158 10.432834 10.947320 10.341014 9.151789 39 H 11.323977 12.443123 12.803245 12.096804 10.970862 40 H 10.162494 10.994081 10.886784 9.930849 9.023429 41 H 7.731015 8.626934 8.603420 7.672004 6.668976 42 H 4.038671 4.978656 5.062831 4.154379 2.933243 43 H 4.374615 5.592483 6.075178 5.438653 4.164450 21 22 23 24 25 21 C 0.000000 22 C 1.380212 0.000000 23 C 3.795432 2.432028 0.000000 24 C 3.530805 2.226248 1.402693 0.000000 25 C 4.806904 3.603194 2.543927 1.465327 0.000000 26 C 6.021910 4.726329 3.002940 2.502145 1.402797 27 C 7.223299 5.984920 4.386914 3.771019 2.422846 28 C 7.427059 6.336369 5.207157 4.263698 2.798513 29 C 6.485319 5.554143 4.962907 3.754694 2.422863 30 C 5.119188 4.171262 3.792212 2.478368 1.403395 31 C 8.803489 7.745882 6.605839 5.688348 4.223176 32 H 6.532718 7.740157 9.780432 9.932285 11.266846 33 H 4.653115 5.264167 6.575241 7.192672 8.631988 34 H 3.915638 4.709700 6.421928 6.752768 8.134362 35 H 6.147566 7.326005 9.532007 9.296960 10.396427 36 H 1.084989 2.085011 4.462813 3.871093 4.928846 37 H 4.842657 3.495804 1.081594 2.236386 2.927915 38 H 6.195259 4.833988 2.689073 2.736955 2.165992 39 H 8.156231 6.872545 5.039209 4.647393 3.406817 40 H 6.972493 6.199827 5.911381 4.624762 3.407494 41 H 4.494180 3.785632 4.071396 2.670118 2.149202 42 H 2.684120 3.810045 5.955268 5.782044 6.969996 43 H 2.784885 3.414930 5.050828 5.268394 6.582126 26 27 28 29 30 26 C 0.000000 27 C 1.384622 0.000000 28 C 2.411832 1.403421 0.000000 29 C 2.791887 2.430619 1.404063 0.000000 30 C 2.418304 2.791696 2.411655 1.383863 0.000000 31 C 3.713460 2.448923 1.424663 2.450800 3.714045 32 H 12.395344 13.644087 13.874515 12.881376 11.555634 33 H 9.466108 10.818712 11.397279 10.721495 9.356172 34 H 9.148216 10.440197 10.826805 9.991011 8.635541 35 H 11.665199 12.738358 12.681387 11.528283 10.338059 36 H 6.255264 7.331302 7.328778 6.237777 4.936877 37 H 2.860919 4.191359 5.247276 5.290783 4.308314 38 H 1.085078 2.130601 3.388852 3.876889 3.408279 39 H 2.147368 1.084359 2.158799 3.412292 3.876035 40 H 3.876479 3.412111 2.159087 1.084615 2.147461 41 H 3.397081 3.876027 3.398718 2.145982 1.084413 42 H 8.147369 9.301164 9.441155 8.449894 7.166262 43 H 7.555933 8.813782 9.211361 8.436342 7.115092 31 32 33 34 35 31 C 0.000000 32 H 15.228324 0.000000 33 H 12.810509 4.164008 0.000000 34 H 12.216138 4.933507 3.589217 0.000000 35 H 13.917620 5.385274 6.997118 4.274434 0.000000 36 H 8.643550 6.716505 5.449290 4.528256 5.949035 37 H 6.572500 10.622437 7.178988 7.186874 10.484387 38 H 4.577464 12.385233 9.175581 9.049521 11.910470 39 H 2.671176 14.523060 11.525074 11.255375 13.713928 40 H 2.673250 13.232945 11.364286 10.509007 11.664443 41 H 4.593764 10.818361 8.945087 8.073799 9.455368 42 H 10.761118 4.605312 3.834959 4.499276 6.087329 43 H 10.583212 5.162596 2.768473 4.405929 7.145077 36 37 38 39 40 36 H 0.000000 37 H 5.541533 0.000000 38 H 6.601831 2.178894 0.000000 39 H 8.330962 4.630851 2.454667 0.000000 40 H 6.567410 6.318464 4.961449 4.306315 0.000000 41 H 4.131548 4.798374 4.301273 4.960380 2.480191 42 H 2.718995 6.915927 8.296124 10.219183 8.813977 43 H 3.393726 5.859133 7.483064 9.616247 8.998014 41 42 43 41 H 0.000000 42 H 6.461520 0.000000 43 H 6.643286 1.781880 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): 0.3450498 0.0570237 0.0542927 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2809.4616970603 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 : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ 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-127091.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= 36981363. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 3023. Iteration 1 A*A^-1 deviation from orthogonality is 1.78D-15 for 3223 1010. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 3023. Iteration 1 A^-1*A deviation from orthogonality is 2.24D-15 for 2829 2585. Error on total polarization charges = 0.00950 SCF Done: E(RM06L) = -1754.61657232 A.U. after 5 cycles NFock= 5 Conv=0.33D-08 -V/T= 2.0065 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000001509 0.000000224 0.000000468 2 9 0.000001990 -0.000000301 -0.000000751 3 9 0.000001815 -0.000000775 -0.000000378 4 8 -0.000000051 -0.000000585 0.000000596 5 1 -0.000000199 -0.000000144 0.000000207 6 7 0.000001341 -0.000002459 0.000001239 7 7 0.000002580 -0.000002048 0.000000944 8 7 0.000000652 -0.000001844 0.000000643 9 7 -0.000000668 0.000000580 -0.000000084 10 7 -0.000002597 0.000002862 -0.000001085 11 6 0.000001291 -0.000002295 0.000001060 12 6 0.000001039 -0.000001974 0.000001480 13 6 0.000000493 -0.000001385 0.000000769 14 6 0.000000445 -0.000000582 0.000000196 15 6 0.000001268 -0.000000624 -0.000000152 16 6 0.000001270 -0.000000429 -0.000000254 17 6 0.000001973 -0.000000272 -0.000000560 18 6 0.000002603 -0.000000563 -0.000000938 19 6 0.000002520 -0.000000294 -0.000000900 20 6 0.000002082 -0.000000557 -0.000000259 21 6 0.000000326 -0.000000231 -0.000000002 22 6 -0.000000361 0.000000051 0.000000179 23 6 -0.000001672 0.000000720 0.000000247 24 6 -0.000001436 0.000000870 -0.000000062 25 6 -0.000001641 0.000001304 -0.000000322 26 6 -0.000002414 0.000001557 -0.000000115 27 6 -0.000002676 0.000001951 -0.000000330 28 6 -0.000002122 0.000002087 -0.000000734 29 6 -0.000001345 0.000001847 -0.000000811 30 6 -0.000001091 0.000001362 -0.000000664 31 6 -0.000002410 0.000002561 -0.000000789 32 1 0.000002460 -0.000002682 0.000000952 33 1 0.000000119 -0.000001847 0.000001384 34 1 0.000000769 -0.000000406 -0.000000083 35 1 0.000003135 -0.000000281 -0.000001218 36 1 0.000000717 -0.000000091 -0.000000208 37 1 -0.000002438 0.000000882 0.000000446 38 1 -0.000002848 0.000001437 0.000000177 39 1 -0.000003286 0.000002153 -0.000000172 40 1 -0.000000933 0.000001968 -0.000001112 41 1 -0.000000494 0.000001234 -0.000000734 42 1 0.000001115 -0.000001475 0.000000680 43 1 0.000000189 -0.000001504 0.000001049 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003286 RMS 0.000001374 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000314 RMS 0.000000060 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 26 DE= 1.27D-11 DEPred=-1.49D-11 R=-8.56D-01 Trust test=-8.56D-01 RLast= 3.35D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 1 1 1 ITU= 0 1 0 -1 1 0 Eigenvalues --- 0.00233 0.00517 0.00640 0.00954 0.01140 Eigenvalues --- 0.01251 0.01519 0.01581 0.01659 0.01799 Eigenvalues --- 0.01809 0.01829 0.01992 0.02040 0.02047 Eigenvalues --- 0.02070 0.02119 0.02127 0.02131 0.02170 Eigenvalues --- 0.02172 0.02192 0.02206 0.02212 0.02245 Eigenvalues --- 0.02271 0.02286 0.02383 0.02448 0.02460 Eigenvalues --- 0.02474 0.03335 0.03685 0.04610 0.05254 Eigenvalues --- 0.05537 0.06406 0.06613 0.07086 0.07479 Eigenvalues --- 0.08532 0.08578 0.09262 0.12714 0.13455 Eigenvalues --- 0.15220 0.15560 0.15867 0.15986 0.15997 Eigenvalues --- 0.16003 0.16007 0.16027 0.16036 0.16171 Eigenvalues --- 0.16401 0.17584 0.20355 0.21363 0.22094 Eigenvalues --- 0.22947 0.23274 0.23327 0.23642 0.23883 Eigenvalues --- 0.24040 0.24255 0.24746 0.24906 0.24977 Eigenvalues --- 0.25015 0.25182 0.25735 0.26086 0.26224 Eigenvalues --- 0.26754 0.30652 0.32239 0.33872 0.34127 Eigenvalues --- 0.34280 0.34625 0.34859 0.35026 0.35104 Eigenvalues --- 0.35145 0.35187 0.35283 0.35495 0.35660 Eigenvalues --- 0.35848 0.36378 0.36733 0.37813 0.39744 Eigenvalues --- 0.40374 0.41431 0.41625 0.41875 0.42324 Eigenvalues --- 0.43419 0.43905 0.44438 0.44976 0.45378 Eigenvalues --- 0.45789 0.46450 0.46703 0.46822 0.48841 Eigenvalues --- 0.48988 0.50949 0.51158 0.51422 0.52358 Eigenvalues --- 0.53150 0.54400 0.54691 0.55482 0.56399 Eigenvalues --- 0.58983 0.65706 1.22458 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 26 25 24 23 22 21 20 19 18 17 RFO step: Lambda=-6.38090174D-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= 2.32502143D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000382 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.37646 -0.00000 0.00000 -0.00000 -0.00000 3.37646 R2 3.19301 -0.00000 0.00000 -0.00000 -0.00000 3.19301 R3 2.55209 0.00000 0.00000 0.00000 0.00000 2.55209 R4 2.59442 -0.00000 0.00000 -0.00000 -0.00000 2.59442 R5 1.82740 0.00000 0.00000 -0.00000 -0.00000 1.82740 R6 2.67688 0.00000 0.00000 -0.00000 -0.00000 2.67688 R7 2.57149 0.00000 0.00000 0.00000 0.00000 2.57149 R8 2.49890 0.00000 0.00000 0.00000 0.00000 2.49890 R9 2.57347 -0.00000 0.00000 -0.00000 -0.00000 2.57347 R10 2.50383 -0.00000 0.00000 -0.00000 -0.00000 2.50383 R11 2.55171 -0.00000 0.00000 -0.00000 -0.00000 2.55171 R12 2.72689 0.00000 0.00000 0.00000 0.00000 2.72689 R13 2.53997 0.00000 0.00000 0.00000 0.00000 2.53997 R14 2.53782 -0.00000 0.00000 -0.00000 -0.00000 2.53782 R15 2.20880 -0.00000 0.00000 -0.00000 -0.00000 2.20880 R16 2.04354 0.00000 0.00000 0.00000 0.00000 2.04354 R17 2.04129 0.00000 0.00000 -0.00000 -0.00000 2.04129 R18 2.93056 0.00000 0.00000 0.00000 0.00000 2.93057 R19 2.05668 0.00000 0.00000 -0.00000 -0.00000 2.05668 R20 2.06513 0.00000 0.00000 -0.00000 -0.00000 2.06513 R21 2.94941 0.00000 0.00000 -0.00000 -0.00000 2.94941 R22 2.79091 -0.00000 0.00000 0.00000 0.00000 2.79091 R23 2.63832 0.00000 0.00000 0.00000 0.00000 2.63832 R24 2.63512 0.00000 0.00000 0.00000 0.00000 2.63512 R25 2.62346 -0.00000 0.00000 -0.00000 -0.00000 2.62346 R26 2.04695 0.00000 0.00000 -0.00000 -0.00000 2.04695 R27 2.63867 -0.00000 0.00000 -0.00000 -0.00000 2.63867 R28 2.60732 0.00000 0.00000 0.00000 0.00000 2.60732 R29 2.05805 0.00000 0.00000 -0.00000 -0.00000 2.05805 R30 2.58723 0.00000 0.00000 0.00000 0.00000 2.58723 R31 2.60822 -0.00000 0.00000 -0.00000 -0.00000 2.60822 R32 2.05033 0.00000 0.00000 0.00000 0.00000 2.05033 R33 2.65071 -0.00000 0.00000 0.00000 0.00000 2.65071 R34 2.04392 -0.00000 0.00000 -0.00000 -0.00000 2.04392 R35 2.76907 -0.00000 0.00000 -0.00000 -0.00000 2.76907 R36 2.65090 -0.00000 0.00000 -0.00000 -0.00000 2.65090 R37 2.65203 -0.00000 0.00000 -0.00000 -0.00000 2.65203 R38 2.61656 -0.00000 0.00000 0.00000 0.00000 2.61656 R39 2.05050 0.00000 0.00000 -0.00000 -0.00000 2.05050 R40 2.65208 0.00000 0.00000 0.00000 0.00000 2.65208 R41 2.04914 0.00000 0.00000 -0.00000 -0.00000 2.04914 R42 2.65329 0.00000 0.00000 0.00000 0.00000 2.65329 R43 2.69222 0.00000 0.00000 0.00000 0.00000 2.69222 R44 2.61512 0.00000 0.00000 0.00000 0.00000 2.61512 R45 2.04962 0.00000 0.00000 -0.00000 -0.00000 2.04962 R46 2.04924 0.00000 0.00000 -0.00000 -0.00000 2.04924 A1 1.54882 -0.00000 0.00000 -0.00000 -0.00000 1.54882 A2 1.89563 -0.00000 0.00000 0.00000 0.00000 1.89563 A3 1.78266 -0.00000 0.00000 -0.00000 -0.00000 1.78266 A4 1.77499 -0.00000 0.00000 -0.00000 -0.00000 1.77499 A5 1.91577 0.00000 0.00000 0.00000 0.00000 1.91577 A6 2.10554 -0.00000 0.00000 0.00000 0.00000 2.10554 A7 2.25408 -0.00000 0.00000 -0.00000 -0.00000 2.25408 A8 1.95288 -0.00000 0.00000 -0.00000 -0.00000 1.95288 A9 2.02167 0.00000 0.00000 0.00000 0.00000 2.02167 A10 2.14698 -0.00000 0.00000 -0.00000 -0.00000 2.14698 A11 2.11449 -0.00000 0.00000 -0.00000 -0.00000 2.11449 A12 1.92955 -0.00000 0.00000 -0.00000 -0.00000 1.92955 A13 2.21864 -0.00000 0.00000 -0.00000 -0.00000 2.21864 A14 2.13499 0.00000 0.00000 0.00000 0.00000 2.13499 A15 1.94400 0.00000 0.00000 0.00000 0.00000 1.94400 A16 1.88163 -0.00000 0.00000 -0.00000 -0.00000 1.88163 A17 1.91155 -0.00000 0.00000 -0.00000 -0.00000 1.91154 A18 1.92798 -0.00000 0.00000 0.00000 0.00000 1.92798 A19 1.88651 -0.00000 0.00000 -0.00000 -0.00000 1.88651 A20 1.91216 0.00000 0.00000 -0.00000 -0.00000 1.91216 A21 1.81926 0.00000 0.00000 0.00000 0.00000 1.81926 A22 1.94271 0.00000 0.00000 0.00000 0.00000 1.94271 A23 1.95881 -0.00000 0.00000 -0.00000 -0.00000 1.95881 A24 1.89897 0.00000 0.00000 0.00000 0.00000 1.89897 A25 1.93186 -0.00000 0.00000 -0.00000 -0.00000 1.93186 A26 1.91005 -0.00000 0.00000 -0.00000 -0.00000 1.91005 A27 2.08993 -0.00000 0.00000 -0.00000 -0.00000 2.08993 A28 2.12127 0.00000 0.00000 0.00000 0.00000 2.12127 A29 2.06564 -0.00000 0.00000 -0.00000 -0.00000 2.06564 A30 2.07793 0.00000 0.00000 -0.00000 -0.00000 2.07793 A31 2.12477 0.00000 0.00000 0.00000 0.00000 2.12477 A32 2.07910 -0.00000 0.00000 -0.00000 -0.00000 2.07910 A33 2.06681 -0.00000 0.00000 -0.00000 -0.00000 2.06681 A34 2.08700 -0.00000 0.00000 0.00000 0.00000 2.08700 A35 2.12873 0.00000 0.00000 0.00000 0.00000 2.12873 A36 2.06163 0.00000 0.00000 0.00000 0.00000 2.06163 A37 2.07087 0.00000 0.00000 -0.00000 -0.00000 2.07087 A38 2.14999 -0.00000 0.00000 -0.00000 -0.00000 2.14999 A39 2.10247 -0.00000 0.00000 -0.00000 -0.00000 2.10246 A40 2.05554 0.00000 0.00000 -0.00000 -0.00000 2.05554 A41 2.09795 -0.00000 0.00000 -0.00000 -0.00000 2.09795 A42 2.12802 0.00000 0.00000 0.00000 0.00000 2.12802 A43 2.23322 -0.00000 0.00000 -0.00000 -0.00000 2.23322 A44 2.04284 0.00000 0.00000 0.00000 0.00000 2.04284 A45 2.00688 0.00000 0.00000 0.00000 0.00000 2.00688 A46 1.96732 0.00000 0.00000 0.00000 0.00000 1.96732 A47 2.18594 -0.00000 0.00000 -0.00000 -0.00000 2.18594 A48 2.12847 -0.00000 0.00000 -0.00000 -0.00000 2.12847 A49 1.95246 0.00000 0.00000 0.00000 0.00000 1.95246 A50 2.09836 -0.00000 0.00000 -0.00000 -0.00000 2.09836 A51 2.23232 -0.00000 0.00000 -0.00000 -0.00000 2.23232 A52 2.00311 0.00000 0.00000 0.00000 0.00000 2.00311 A53 2.09871 -0.00000 0.00000 -0.00000 -0.00000 2.09871 A54 2.18136 0.00000 0.00000 -0.00000 -0.00000 2.18136 A55 2.11991 -0.00000 0.00000 -0.00000 -0.00000 2.11991 A56 2.08576 0.00000 0.00000 0.00000 0.00000 2.08576 A57 2.07751 0.00000 0.00000 0.00000 0.00000 2.07751 A58 2.10717 0.00000 0.00000 -0.00000 -0.00000 2.10717 A59 2.10358 -0.00000 0.00000 -0.00000 -0.00000 2.10358 A60 2.07242 0.00000 0.00000 0.00000 0.00000 2.07242 A61 2.09053 -0.00000 0.00000 -0.00000 -0.00000 2.09053 A62 2.10085 -0.00000 0.00000 -0.00000 -0.00000 2.10085 A63 2.09181 0.00000 0.00000 0.00000 0.00000 2.09181 A64 2.09335 -0.00000 0.00000 0.00000 0.00000 2.09335 A65 2.09398 0.00000 0.00000 0.00000 0.00000 2.09398 A66 2.09585 -0.00000 0.00000 -0.00000 -0.00000 2.09585 A67 2.09041 -0.00000 0.00000 -0.00000 -0.00000 2.09041 A68 2.09099 0.00000 0.00000 0.00000 0.00000 2.09099 A69 2.10178 0.00000 0.00000 -0.00000 -0.00000 2.10178 A70 2.10740 -0.00000 0.00000 -0.00000 -0.00000 2.10740 A71 2.07618 0.00000 0.00000 0.00000 0.00000 2.07618 A72 2.09961 -0.00000 0.00000 -0.00000 -0.00000 2.09961 A73 3.14150 0.00000 0.00000 0.00000 0.00000 3.14150 A74 3.14175 -0.00000 0.00000 -0.00000 -0.00000 3.14175 D1 -0.01458 -0.00000 0.00000 -0.00000 -0.00000 -0.01458 D2 3.06972 -0.00000 0.00000 -0.00000 -0.00000 3.06972 D3 0.00532 0.00000 0.00000 0.00000 0.00000 0.00532 D4 3.13742 0.00000 0.00000 0.00000 0.00000 3.13743 D5 -2.98186 -0.00000 0.00000 0.00000 0.00000 -2.98186 D6 -0.93769 0.00000 0.00000 0.00000 0.00000 -0.93769 D7 1.20989 -0.00000 0.00000 0.00000 0.00000 1.20989 D8 0.00327 0.00000 0.00000 0.00000 0.00000 0.00328 D9 3.13451 -0.00000 0.00000 -0.00000 -0.00000 3.13451 D10 -0.01181 0.00000 0.00000 0.00000 0.00000 -0.01181 D11 3.13366 -0.00000 0.00000 -0.00000 -0.00000 3.13365 D12 -0.01333 0.00000 0.00000 0.00001 0.00001 -0.01332 D13 -3.03284 0.00000 0.00000 0.00001 0.00001 -3.03283 D14 0.00624 -0.00000 0.00000 -0.00001 -0.00001 0.00623 D15 -3.12521 -0.00000 0.00000 -0.00000 -0.00000 -3.12521 D16 0.01673 -0.00000 0.00000 -0.00001 -0.00001 0.01672 D17 -3.12852 -0.00000 0.00000 -0.00000 -0.00000 -3.12852 D18 3.02279 -0.00000 0.00000 -0.00000 -0.00000 3.02279 D19 -0.12246 -0.00000 0.00000 -0.00000 -0.00000 -0.12246 D20 1.72589 0.00000 0.00000 0.00000 0.00000 1.72590 D21 -0.39195 0.00000 0.00000 0.00000 0.00000 -0.39195 D22 -2.47138 0.00000 0.00000 0.00000 0.00000 -2.47138 D23 -1.26737 -0.00000 0.00000 -0.00000 -0.00000 -1.26737 D24 2.89797 -0.00000 0.00000 -0.00000 -0.00000 2.89796 D25 0.81854 -0.00000 0.00000 -0.00000 -0.00000 0.81854 D26 0.01999 0.00000 0.00000 0.00000 0.00000 0.01999 D27 -3.06647 0.00000 0.00000 0.00000 0.00000 -3.06647 D28 -0.01623 0.00000 0.00000 0.00000 0.00000 -0.01623 D29 3.13144 -0.00000 0.00000 -0.00000 -0.00000 3.13144 D30 1.18768 0.00000 0.00000 0.00000 0.00000 1.18768 D31 -0.88655 0.00000 0.00000 0.00000 0.00000 -0.88655 D32 -2.98598 -0.00000 0.00000 0.00000 0.00000 -2.98598 D33 -3.00490 0.00000 0.00000 0.00001 0.00001 -3.00489 D34 1.20406 0.00000 0.00000 0.00000 0.00000 1.20406 D35 -0.89537 0.00000 0.00000 0.00000 0.00000 -0.89536 D36 -0.91303 0.00000 0.00000 0.00001 0.00001 -0.91303 D37 -2.98726 0.00000 0.00000 0.00000 0.00000 -2.98726 D38 1.19650 -0.00000 0.00000 0.00000 0.00000 1.19650 D39 -0.08447 -0.00000 0.00000 -0.00000 -0.00000 -0.08447 D40 -3.10326 -0.00000 0.00000 -0.00000 -0.00000 -3.10326 D41 1.91060 0.00000 0.00000 0.00000 0.00000 1.91060 D42 -1.10819 -0.00000 0.00000 -0.00000 -0.00000 -1.10819 D43 -2.25973 0.00000 0.00000 0.00000 0.00000 -2.25973 D44 1.00467 -0.00000 0.00000 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D81 0.06203 -0.00000 0.00000 0.00000 0.00000 0.06203 D82 -3.08247 -0.00000 0.00000 0.00000 0.00000 -3.08247 D83 3.14035 0.00000 0.00000 0.00000 0.00000 3.14035 D84 0.00437 -0.00000 0.00000 -0.00000 -0.00000 0.00437 D85 0.00165 0.00000 0.00000 0.00000 0.00000 0.00165 D86 -3.13433 0.00000 0.00000 0.00000 0.00000 -3.13433 D87 -3.14048 0.00000 0.00000 0.00000 0.00000 -3.14048 D88 0.00145 0.00000 0.00000 0.00000 0.00000 0.00145 D89 -0.00173 0.00000 0.00000 0.00000 0.00000 -0.00173 D90 3.14021 -0.00000 0.00000 -0.00000 -0.00000 3.14021 D91 -0.00065 -0.00000 0.00000 -0.00000 -0.00000 -0.00065 D92 -3.14019 -0.00000 0.00000 -0.00000 -0.00000 -3.14019 D93 3.13543 -0.00000 0.00000 -0.00000 -0.00000 3.13543 D94 -0.00411 0.00000 0.00000 0.00000 0.00000 -0.00411 D95 -0.00030 0.00000 0.00000 0.00000 0.00000 -0.00030 D96 -3.14050 0.00000 0.00000 -0.00000 -0.00000 -3.14050 D97 3.13925 -0.00000 0.00000 -0.00000 -0.00000 3.13925 D98 -0.00095 -0.00000 0.00000 -0.00000 -0.00000 -0.00095 D99 0.00023 0.00000 0.00000 0.00000 0.00000 0.00023 D100 -3.14135 -0.00000 0.00000 -0.00000 -0.00000 -3.14135 D101 3.14042 0.00000 0.00000 0.00000 0.00000 3.14042 D102 -0.00115 -0.00000 0.00000 0.00000 0.00000 -0.00115 D103 0.00080 -0.00000 0.00000 -0.00000 -0.00000 0.00080 D104 -3.14114 -0.00000 0.00000 -0.00000 -0.00000 -3.14114 D105 -3.14081 0.00000 0.00000 0.00000 0.00000 -3.14081 D106 0.00044 0.00000 0.00000 0.00000 0.00000 0.00044 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000022 0.000006 NO RMS Displacement 0.000004 0.000004 YES Predicted change in Energy=-7.381528D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.177077 5.356962 7.775486 2 9 0 0.039236 7.367328 1.071622 3 9 0 2.830188 10.167873 4.824999 4 8 0 2.569963 5.935523 5.052581 5 1 0 1.620280 5.753277 5.048676 6 7 0 4.944805 6.169240 1.650251 7 7 0 4.797980 8.215378 2.635299 8 7 0 4.641614 7.222450 3.554108 9 7 0 1.773859 7.737774 8.787030 10 7 0 0.080888 9.098204 16.079154 11 6 0 4.979782 7.523326 1.520149 12 6 0 4.720314 6.019980 2.944842 13 6 0 4.280626 7.531502 4.916622 14 6 0 2.761283 7.335167 5.157443 15 6 0 1.973202 8.100015 4.048429 16 6 0 1.291494 7.382865 3.063455 17 6 0 0.697478 8.073631 2.015937 18 6 0 0.724191 9.467652 1.940309 19 6 0 1.426824 10.158029 2.906411 20 6 0 2.047060 9.487113 3.926030 21 6 0 2.371896 7.854534 6.484027 22 6 0 2.087717 7.135304 7.627240 23 6 0 1.806927 5.512488 9.416761 24 6 0 1.626869 6.853417 9.786948 25 6 0 1.295699 7.314849 11.137721 26 6 0 1.200728 6.420441 12.214222 27 6 0 0.888225 6.873193 13.484866 28 6 0 0.664180 8.241538 13.701724 29 6 0 0.757902 9.145257 12.631256 30 6 0 1.070983 8.681256 11.365650 31 6 0 0.343682 8.712163 15.007656 32 1 0 5.153703 8.020156 0.575519 33 1 0 4.611718 5.090688 3.484717 34 1 0 1.258345 6.300180 3.066980 35 1 0 0.161978 9.958458 1.147143 36 1 0 2.318787 8.932456 6.595677 37 1 0 1.726099 4.633879 10.042349 38 1 0 1.376311 5.359869 12.066740 39 1 0 0.817611 6.176796 14.313043 40 1 0 0.584542 10.202326 12.801376 41 1 0 1.145998 9.371736 10.532846 42 1 0 4.566443 8.563542 5.110798 43 1 0 4.820512 6.868183 5.596907 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.318041 0.000000 3 F 5.681267 5.451633 0.000000 4 O 2.811282 4.929775 4.246445 0.000000 5 H 2.811153 4.574037 4.582855 0.967020 0.000000 6 N 6.770423 5.082798 5.526274 4.155761 4.772294 7 N 6.439037 5.080346 3.532596 4.000631 4.688721 8 N 5.232019 5.231215 3.684013 2.862401 3.677046 9 N 2.618028 7.916670 4.766434 4.222321 4.235221 10 N 9.345684 15.107074 11.634382 11.738116 11.628831 11 C 7.188709 4.963316 4.747254 4.561406 5.183612 12 C 5.499343 5.218888 4.930779 3.012260 3.755991 13 C 4.162529 5.727160 3.010418 2.343502 3.202649 14 C 3.332978 4.909634 2.852979 1.416546 1.953483 15 C 4.632156 3.624697 2.369287 2.459568 2.575311 16 C 5.204976 2.352826 3.636879 2.772346 2.589355 17 C 6.537730 1.350510 4.101845 4.159196 3.928500 18 C 7.284089 2.373845 3.639639 5.056585 4.925597 19 C 6.879028 3.616609 2.377080 4.872614 4.901894 20 C 5.647421 4.083196 1.372905 3.762491 3.922245 21 C 2.818455 5.913781 2.883391 2.402264 2.653383 22 C 1.786746 6.872135 4.195270 2.881129 2.962682 23 C 1.689669 8.729634 6.618455 4.450534 4.378697 24 C 2.566726 8.873645 6.087243 4.913876 4.864315 25 C 3.989332 10.144348 7.095411 6.368298 6.294468 26 C 4.667614 11.242918 8.443873 7.307466 7.208757 27 C 6.046248 12.452051 9.466753 8.649329 8.541628 28 C 6.762390 12.675735 9.338018 9.151906 9.054325 29 C 6.320106 11.717622 8.141115 8.427471 8.351332 30 C 5.016339 10.428706 6.934331 7.045625 6.984192 31 C 8.180647 14.004082 10.582452 10.572113 10.467377 32 H 8.233616 5.179775 5.298066 5.573643 6.134571 33 H 4.940555 5.649222 5.545089 2.709374 3.440014 34 H 4.889147 2.570308 4.529941 2.407474 2.087396 35 H 8.316809 2.595134 4.548607 6.102036 5.918796 36 H 3.767783 6.177472 2.218803 3.380213 3.603928 37 H 2.421754 9.528441 7.685365 5.225339 5.118692 38 H 4.365329 11.256566 8.813255 7.138250 7.033314 39 H 6.727550 13.317600 10.488190 9.427890 9.308713 40 H 7.160537 12.079806 8.286537 9.065943 8.998397 41 H 4.978410 9.734337 6.004152 6.623332 6.587435 42 H 4.805392 6.183968 2.381205 3.300879 4.072017 43 H 3.744028 6.602117 3.930036 2.496220 3.432937 6 7 8 9 10 6 N 0.000000 7 N 2.275644 0.000000 8 N 2.196781 1.361824 0.000000 9 N 7.965476 6.871477 5.989412 0.000000 10 N 15.505798 14.274718 13.460887 7.608679 0.000000 11 C 1.360772 1.324970 2.083716 7.945532 15.441633 12 C 1.322361 2.218472 1.350308 6.764878 14.265690 13 C 3.600843 2.437165 1.443008 4.615894 12.028902 14 C 4.292733 3.359184 2.473669 3.782988 11.383171 15 C 4.278969 3.160636 2.852174 4.756606 12.219476 16 C 4.100818 3.629303 3.389657 5.754819 13.183944 17 C 4.669071 4.149436 4.318181 6.864334 14.113965 18 C 5.364442 4.318213 4.794944 7.139458 14.158293 19 C 5.464848 3.900268 4.401364 6.368654 13.283672 20 C 4.958264 3.294064 3.463919 5.173407 12.317285 21 C 5.729352 4.563858 3.759732 2.382247 9.942932 22 C 6.694821 5.782003 4.808367 1.344095 8.905908 23 C 8.402159 7.889248 6.732765 2.312910 7.760416 24 C 8.813775 7.940841 6.933481 1.342955 6.857185 25 C 10.229393 9.239486 8.289444 2.435827 5.392020 26 C 11.210651 10.388348 9.353101 3.716113 4.833441 27 C 12.530343 11.610372 10.622141 4.858139 3.511808 28 C 12.955931 11.813329 10.946809 5.063534 2.593508 29 C 12.123090 10.821555 10.058580 4.217968 3.514052 30 C 10.756658 9.504029 8.711929 2.834339 4.834383 31 C 14.354687 13.159133 12.323767 6.456859 1.168845 32 H 2.150483 2.099368 3.125790 8.884368 16.348038 33 H 2.153946 3.243438 2.133100 6.570771 13.971702 34 H 3.951488 4.047635 3.540393 5.920422 13.361588 35 H 6.122640 5.171601 5.774630 8.117725 14.956990 36 H 6.244083 4.727070 4.191753 2.554650 9.745358 37 H 9.118372 8.782253 7.569557 3.348473 7.686348 38 H 11.040493 10.431387 9.305715 4.070501 5.634957 39 H 13.318412 12.504753 11.466084 5.821330 3.492354 40 H 12.634290 11.182582 10.528603 4.858340 3.495223 41 H 10.177789 8.777549 8.095773 2.472228 5.654274 42 H 4.225071 2.510562 2.056080 4.689893 11.862163 43 H 4.009996 3.253700 2.080995 4.496128 11.718128 11 12 13 14 15 11 C 0.000000 12 C 2.087372 0.000000 13 C 3.467696 2.523082 0.000000 14 C 4.264628 3.234676 1.550788 0.000000 15 C 3.970427 3.618159 2.530054 1.560762 0.000000 16 C 4.000623 3.691657 3.520118 2.558777 1.396139 17 C 4.345891 4.611243 4.641856 3.830624 2.399831 18 C 4.697552 5.372572 5.025470 4.364308 2.806177 19 C 4.635395 5.288856 4.368498 3.849217 2.416227 20 C 4.271484 4.486650 3.129617 2.580187 1.394445 21 C 5.617015 4.626715 2.490855 1.476885 2.480193 22 C 6.768394 5.486289 3.509027 2.567787 3.708325 23 C 8.744539 7.115554 5.517867 4.730195 5.961706 24 C 8.945991 7.555027 5.587691 4.790750 5.882564 25 C 10.301146 8.973736 6.903535 6.157278 7.164744 26 C 11.395648 9.923168 7.998449 7.284929 8.372447 27 C 12.661673 11.247444 9.238861 8.547967 9.577506 28 C 12.943377 11.708888 9.526848 8.844437 9.742672 29 C 11.996317 10.922211 8.633039 7.946561 8.731232 30 C 10.656144 9.555628 7.294772 6.573500 7.395510 31 C 14.311519 13.111607 10.895983 10.235604 11.096608 32 H 1.081395 3.130850 4.454910 5.214107 4.709890 33 H 3.148448 1.080205 2.849131 3.355564 4.041731 34 H 4.211635 3.475437 3.751201 2.774898 2.171098 35 H 5.411121 6.286633 6.087885 5.451655 3.892531 36 H 5.901485 5.251519 2.937806 2.194459 2.702011 37 H 9.568868 7.826954 6.418325 5.677223 6.928365 38 H 11.353244 9.737923 8.017183 7.318356 8.494587 39 H 13.520168 12.020470 10.105465 9.431049 10.506973 40 H 12.400051 11.478149 9.108440 8.449172 9.108358 41 H 9.967106 9.032597 6.689866 5.970905 6.659520 42 H 3.761071 3.344361 1.088348 2.183960 2.840490 43 H 4.132135 2.786205 1.092821 2.156763 3.467329 16 17 18 19 20 16 C 0.000000 17 C 1.388275 0.000000 18 C 2.435083 1.396326 0.000000 19 C 2.782896 2.381092 1.379734 0.000000 20 C 2.396409 2.732720 2.386095 1.369103 0.000000 21 C 3.618018 4.776558 5.095337 4.358737 3.051914 22 C 4.639331 5.856615 6.296049 5.644455 4.385386 23 C 6.642927 7.909648 8.527191 8.006884 6.782583 24 C 6.752640 7.920940 8.319783 7.635592 6.439198 25 C 8.074554 9.172816 9.463275 8.709497 7.569132 26 C 9.201687 10.343660 10.726876 10.032748 8.877775 27 C 10.441657 11.533159 11.833635 11.089813 9.977315 28 C 10.691286 11.687040 11.825304 10.990603 9.951281 29 C 9.743386 10.669444 10.695860 9.800295 8.806802 30 C 8.406003 9.376878 9.464446 8.594545 7.546527 31 C 12.055261 13.012211 13.094697 12.235353 11.238526 32 H 4.638170 4.683546 4.855767 4.888065 4.798866 33 H 4.056528 5.135810 6.054410 6.012980 5.108892 34 H 1.083198 2.136443 3.404054 3.864863 3.393608 35 H 3.403195 2.143393 1.089075 2.175933 3.390857 36 H 3.991636 4.933583 4.949912 3.988523 2.740164 37 H 7.513372 8.792794 9.487477 9.029253 7.814490 38 H 9.228155 10.432831 10.947317 10.341012 9.151787 39 H 11.323975 12.443120 12.803242 12.096802 10.970861 40 H 10.162493 10.994080 10.886782 9.930848 9.023428 41 H 7.731014 8.626933 8.603418 7.672003 6.668976 42 H 4.038675 4.978661 5.062837 4.154385 2.933248 43 H 4.374614 5.592483 6.075179 5.438655 4.164452 21 22 23 24 25 21 C 0.000000 22 C 1.380212 0.000000 23 C 3.795431 2.432028 0.000000 24 C 3.530805 2.226248 1.402693 0.000000 25 C 4.806904 3.603194 2.543926 1.465327 0.000000 26 C 6.021909 4.726329 3.002939 2.502144 1.402797 27 C 7.223299 5.984920 4.386913 3.771019 2.422846 28 C 7.427059 6.336368 5.207157 4.263698 2.798513 29 C 6.485319 5.554143 4.962907 3.754694 2.422863 30 C 5.119187 4.171262 3.792212 2.478368 1.403395 31 C 8.803489 7.745882 6.605839 5.688348 4.223176 32 H 6.532714 7.740155 9.780433 9.932284 11.266844 33 H 4.653119 5.264174 6.575251 7.192680 8.631996 34 H 3.915638 4.709698 6.421925 6.752766 8.134360 35 H 6.147565 7.326003 9.532003 9.296957 10.396424 36 H 1.084989 2.085011 4.462812 3.871093 4.928846 37 H 4.842657 3.495804 1.081594 2.236386 2.927915 38 H 6.195258 4.833987 2.689073 2.736954 2.165992 39 H 8.156230 6.872545 5.039209 4.647392 3.406817 40 H 6.972493 6.199827 5.911381 4.624762 3.407494 41 H 4.494180 3.785632 4.071396 2.670118 2.149202 42 H 2.684118 3.810043 5.955265 5.782041 6.969993 43 H 2.784887 3.414933 5.050830 5.268397 6.582130 26 27 28 29 30 26 C 0.000000 27 C 1.384622 0.000000 28 C 2.411832 1.403421 0.000000 29 C 2.791887 2.430619 1.404063 0.000000 30 C 2.418304 2.791696 2.411655 1.383863 0.000000 31 C 3.713460 2.448923 1.424663 2.450801 3.714045 32 H 12.395343 13.644086 13.874512 12.881371 11.555630 33 H 9.466117 10.818720 11.397287 10.721502 9.356179 34 H 9.148214 10.440195 10.826803 9.991010 8.635540 35 H 11.665196 12.738355 12.681384 11.528281 10.338056 36 H 6.255263 7.331302 7.328778 6.237777 4.936877 37 H 2.860919 4.191359 5.247275 5.290783 4.308314 38 H 1.085078 2.130601 3.388852 3.876889 3.408279 39 H 2.147368 1.084359 2.158799 3.412292 3.876035 40 H 3.876479 3.412111 2.159087 1.084615 2.147461 41 H 3.397081 3.876027 3.398718 2.145982 1.084413 42 H 8.147365 9.301160 9.441152 8.449891 7.166259 43 H 7.555936 8.813784 9.211365 8.436346 7.115096 31 32 33 34 35 31 C 0.000000 32 H 15.228321 0.000000 33 H 12.810517 4.164008 0.000000 34 H 12.216137 4.933509 3.589218 0.000000 35 H 13.917617 5.385265 6.997115 4.274434 0.000000 36 H 8.643550 6.716498 5.449292 4.528257 5.949036 37 H 6.572500 10.622439 7.178998 7.186871 10.484383 38 H 4.577464 12.385233 9.175590 9.049519 11.910467 39 H 2.671176 14.523059 11.525083 11.255372 13.713925 40 H 2.673250 13.232940 11.364292 10.509007 11.664441 41 H 4.593764 10.818356 8.945094 8.073799 9.455366 42 H 10.761115 4.605312 3.834958 4.499279 6.087335 43 H 10.583216 5.162597 2.768471 4.405927 7.145078 36 37 38 39 40 36 H 0.000000 37 H 5.541533 0.000000 38 H 6.601831 2.178893 0.000000 39 H 8.330962 4.630850 2.454667 0.000000 40 H 6.567410 6.318464 4.961449 4.306315 0.000000 41 H 4.131549 4.798374 4.301273 4.960380 2.480190 42 H 2.718992 6.915924 8.296120 10.219179 8.813974 43 H 3.393728 5.859134 7.483066 9.616250 8.998018 41 42 43 41 H 0.000000 42 H 6.461518 0.000000 43 H 6.643291 1.781880 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): 0.3450499 0.0570237 0.0542927 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2809.4617463597 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 : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ 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-127091.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= 36981363. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2168. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3394 688. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2168. Iteration 1 A^-1*A deviation from orthogonality is 2.24D-15 for 1696 219. Error on total polarization charges = 0.00950 SCF Done: E(RM06L) = -1754.61657232 A.U. after 4 cycles NFock= 4 Conv=0.58D-08 -V/T= 2.0065 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000001223 0.000000214 0.000000542 2 9 0.000001989 -0.000000269 -0.000000708 3 9 0.000001868 -0.000000810 -0.000000376 4 8 0.000000002 -0.000000618 0.000000450 5 1 -0.000000225 -0.000000136 0.000000172 6 7 0.000001253 -0.000002302 0.000001289 7 7 0.000001322 -0.000002053 0.000000696 8 7 0.000001414 -0.000001844 0.000001094 9 7 -0.000000580 0.000000604 -0.000000123 10 7 -0.000002595 0.000002862 -0.000001077 11 6 0.000002208 -0.000002507 0.000001066 12 6 0.000000404 -0.000001944 0.000001138 13 6 0.000000662 -0.000001373 0.000000816 14 6 0.000000542 -0.000000640 0.000000212 15 6 0.000001260 -0.000000518 -0.000000153 16 6 0.000001283 -0.000000436 -0.000000286 17 6 0.000001965 -0.000000331 -0.000000637 18 6 0.000002642 -0.000000417 -0.000000897 19 6 0.000002544 -0.000000545 -0.000000857 20 6 0.000002032 -0.000000473 -0.000000310 21 6 0.000000299 -0.000000174 0.000000010 22 6 -0.000000542 0.000000114 0.000000037 23 6 -0.000001930 0.000000704 0.000000267 24 6 -0.000001318 0.000000791 0.000000014 25 6 -0.000001625 0.000001287 -0.000000282 26 6 -0.000002430 0.000001580 -0.000000093 27 6 -0.000002671 0.000001971 -0.000000335 28 6 -0.000002129 0.000002096 -0.000000695 29 6 -0.000001346 0.000001817 -0.000000818 30 6 -0.000001102 0.000001393 -0.000000620 31 6 -0.000002402 0.000002538 -0.000000852 32 1 0.000002470 -0.000002682 0.000000981 33 1 0.000000097 -0.000001849 0.000001417 34 1 0.000000790 -0.000000422 -0.000000072 35 1 0.000003128 -0.000000294 -0.000001218 36 1 0.000000723 -0.000000094 -0.000000214 37 1 -0.000002455 0.000000864 0.000000462 38 1 -0.000002849 0.000001427 0.000000186 39 1 -0.000003287 0.000002155 -0.000000167 40 1 -0.000000933 0.000001969 -0.000001109 41 1 -0.000000492 0.000001237 -0.000000749 42 1 0.000001093 -0.000001399 0.000000662 43 1 0.000000143 -0.000001493 0.000001139 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003287 RMS 0.000001370 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000204 RMS 0.000000037 Search for a local minimum. Step number 27 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 27 DE= -2.64D-11 DEPred=-7.38D-12 R= 3.57D+00 Trust test= 3.57D+00 RLast= 2.42D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 1 1 ITU= 1 0 1 0 -1 1 0 Eigenvalues --- 0.00229 0.00517 0.00647 0.00954 0.01140 Eigenvalues --- 0.01252 0.01518 0.01581 0.01676 0.01800 Eigenvalues --- 0.01810 0.01829 0.01992 0.02040 0.02047 Eigenvalues --- 0.02068 0.02119 0.02127 0.02131 0.02170 Eigenvalues --- 0.02172 0.02192 0.02206 0.02212 0.02245 Eigenvalues --- 0.02271 0.02288 0.02382 0.02447 0.02460 Eigenvalues --- 0.02473 0.03295 0.03697 0.04589 0.05262 Eigenvalues --- 0.05536 0.06402 0.06603 0.07101 0.07475 Eigenvalues --- 0.08529 0.08583 0.09234 0.12706 0.13477 Eigenvalues --- 0.15224 0.15550 0.15869 0.15986 0.15997 Eigenvalues --- 0.16003 0.16008 0.16028 0.16037 0.16171 Eigenvalues --- 0.16401 0.17589 0.20347 0.21365 0.22095 Eigenvalues --- 0.22932 0.23211 0.23382 0.23634 0.23895 Eigenvalues --- 0.24040 0.24268 0.24744 0.24905 0.24979 Eigenvalues --- 0.25017 0.25176 0.25756 0.26087 0.26229 Eigenvalues --- 0.26751 0.30745 0.32210 0.33889 0.34133 Eigenvalues --- 0.34278 0.34635 0.34859 0.35028 0.35105 Eigenvalues --- 0.35145 0.35188 0.35284 0.35497 0.35661 Eigenvalues --- 0.35850 0.36374 0.36816 0.37826 0.39720 Eigenvalues --- 0.40343 0.41421 0.41627 0.41898 0.42326 Eigenvalues --- 0.43369 0.43963 0.44431 0.45004 0.45385 Eigenvalues --- 0.45803 0.46454 0.46704 0.46838 0.48839 Eigenvalues --- 0.48990 0.50946 0.51176 0.51552 0.52351 Eigenvalues --- 0.53143 0.54412 0.54723 0.55484 0.56423 Eigenvalues --- 0.58952 0.65736 1.22454 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 27 26 25 24 23 22 21 20 19 18 RFO step: Lambda=-2.56669662D-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= 2.29487319D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000244 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 3.37646 -0.00000 0.00000 -0.00000 -0.00000 3.37646 R2 3.19301 -0.00000 0.00000 -0.00000 -0.00000 3.19301 R3 2.55209 -0.00000 0.00000 -0.00000 -0.00000 2.55209 R4 2.59442 -0.00000 0.00000 -0.00000 -0.00000 2.59441 R5 1.82740 0.00000 0.00000 0.00000 0.00000 1.82740 R6 2.67688 0.00000 0.00000 0.00000 0.00000 2.67688 R7 2.57149 -0.00000 0.00000 -0.00000 -0.00000 2.57149 R8 2.49890 -0.00000 0.00000 -0.00000 -0.00000 2.49890 R9 2.57347 0.00000 0.00000 0.00000 0.00000 2.57347 R10 2.50383 0.00000 0.00000 0.00000 0.00000 2.50383 R11 2.55171 0.00000 0.00000 0.00000 0.00000 2.55171 R12 2.72689 0.00000 0.00000 0.00000 0.00000 2.72689 R13 2.53997 0.00000 0.00000 0.00000 0.00000 2.53997 R14 2.53782 0.00000 0.00000 0.00000 0.00000 2.53782 R15 2.20880 -0.00000 0.00000 -0.00000 -0.00000 2.20880 R16 2.04354 -0.00000 0.00000 0.00000 0.00000 2.04354 R17 2.04129 0.00000 0.00000 0.00000 0.00000 2.04129 R18 2.93057 -0.00000 0.00000 -0.00000 -0.00000 2.93056 R19 2.05668 0.00000 0.00000 0.00000 0.00000 2.05668 R20 2.06513 0.00000 0.00000 0.00000 0.00000 2.06513 R21 2.94941 -0.00000 0.00000 0.00000 0.00000 2.94941 R22 2.79091 0.00000 0.00000 0.00000 0.00000 2.79091 R23 2.63832 0.00000 0.00000 0.00000 0.00000 2.63832 R24 2.63512 0.00000 0.00000 0.00000 0.00000 2.63512 R25 2.62346 0.00000 0.00000 0.00000 0.00000 2.62346 R26 2.04695 0.00000 0.00000 0.00000 0.00000 2.04695 R27 2.63867 -0.00000 0.00000 -0.00000 -0.00000 2.63867 R28 2.60732 -0.00000 0.00000 -0.00000 -0.00000 2.60732 R29 2.05805 0.00000 0.00000 0.00000 0.00000 2.05805 R30 2.58723 0.00000 0.00000 0.00000 0.00000 2.58723 R31 2.60822 0.00000 0.00000 0.00000 0.00000 2.60822 R32 2.05033 0.00000 0.00000 0.00000 0.00000 2.05033 R33 2.65071 -0.00000 0.00000 -0.00000 -0.00000 2.65071 R34 2.04392 -0.00000 0.00000 -0.00000 -0.00000 2.04392 R35 2.76907 -0.00000 0.00000 -0.00000 -0.00000 2.76907 R36 2.65090 -0.00000 0.00000 -0.00000 -0.00000 2.65090 R37 2.65203 -0.00000 0.00000 -0.00000 -0.00000 2.65203 R38 2.61656 -0.00000 0.00000 -0.00000 -0.00000 2.61656 R39 2.05050 0.00000 0.00000 0.00000 0.00000 2.05050 R40 2.65208 -0.00000 0.00000 -0.00000 -0.00000 2.65208 R41 2.04914 0.00000 0.00000 0.00000 0.00000 2.04914 R42 2.65329 -0.00000 0.00000 -0.00000 -0.00000 2.65329 R43 2.69222 0.00000 0.00000 0.00000 0.00000 2.69222 R44 2.61512 0.00000 0.00000 0.00000 0.00000 2.61512 R45 2.04962 0.00000 0.00000 0.00000 0.00000 2.04962 R46 2.04924 0.00000 0.00000 0.00000 0.00000 2.04924 A1 1.54882 0.00000 0.00000 0.00000 0.00000 1.54882 A2 1.89563 -0.00000 0.00000 -0.00000 -0.00000 1.89563 A3 1.78266 0.00000 0.00000 -0.00000 -0.00000 1.78266 A4 1.77499 -0.00000 0.00000 0.00000 0.00000 1.77499 A5 1.91577 -0.00000 0.00000 -0.00000 -0.00000 1.91577 A6 2.10554 0.00000 0.00000 0.00000 0.00000 2.10554 A7 2.25408 -0.00000 0.00000 -0.00000 -0.00000 2.25408 A8 1.95288 0.00000 0.00000 0.00000 0.00000 1.95288 A9 2.02167 0.00000 0.00000 0.00000 0.00000 2.02167 A10 2.14698 -0.00000 0.00000 -0.00000 -0.00000 2.14698 A11 2.11449 -0.00000 0.00000 0.00000 0.00000 2.11449 A12 1.92955 0.00000 0.00000 0.00000 0.00000 1.92955 A13 2.21864 -0.00000 0.00000 -0.00000 -0.00000 2.21864 A14 2.13499 -0.00000 0.00000 -0.00000 -0.00000 2.13499 A15 1.94400 -0.00000 0.00000 -0.00000 -0.00000 1.94400 A16 1.88163 0.00000 0.00000 0.00000 0.00000 1.88163 A17 1.91154 0.00000 0.00000 -0.00000 -0.00000 1.91154 A18 1.92798 0.00000 0.00000 0.00000 0.00000 1.92798 A19 1.88651 0.00000 0.00000 -0.00000 -0.00000 1.88651 A20 1.91216 -0.00000 0.00000 0.00000 0.00000 1.91216 A21 1.81926 0.00000 0.00000 0.00000 0.00000 1.81926 A22 1.94271 -0.00000 0.00000 0.00000 0.00000 1.94271 A23 1.95881 0.00000 0.00000 0.00000 0.00000 1.95881 A24 1.89897 -0.00000 0.00000 -0.00000 -0.00000 1.89897 A25 1.93186 -0.00000 0.00000 -0.00000 -0.00000 1.93186 A26 1.91005 0.00000 0.00000 -0.00000 -0.00000 1.91005 A27 2.08993 0.00000 0.00000 0.00000 0.00000 2.08993 A28 2.12127 -0.00000 0.00000 -0.00000 -0.00000 2.12127 A29 2.06564 0.00000 0.00000 0.00000 0.00000 2.06564 A30 2.07793 -0.00000 0.00000 -0.00000 -0.00000 2.07793 A31 2.12477 0.00000 0.00000 0.00000 0.00000 2.12477 A32 2.07910 -0.00000 0.00000 -0.00000 -0.00000 2.07910 A33 2.06681 -0.00000 0.00000 -0.00000 -0.00000 2.06681 A34 2.08700 -0.00000 0.00000 0.00000 0.00000 2.08700 A35 2.12873 0.00000 0.00000 0.00000 0.00000 2.12873 A36 2.06163 0.00000 0.00000 -0.00000 -0.00000 2.06163 A37 2.07087 0.00000 0.00000 0.00000 0.00000 2.07087 A38 2.14999 -0.00000 0.00000 -0.00000 -0.00000 2.14999 A39 2.10246 0.00000 0.00000 0.00000 0.00000 2.10246 A40 2.05554 -0.00000 0.00000 0.00000 0.00000 2.05554 A41 2.09795 0.00000 0.00000 0.00000 0.00000 2.09795 A42 2.12802 -0.00000 0.00000 -0.00000 -0.00000 2.12802 A43 2.23322 0.00000 0.00000 0.00000 0.00000 2.23322 A44 2.04284 -0.00000 0.00000 -0.00000 -0.00000 2.04284 A45 2.00688 -0.00000 0.00000 -0.00000 -0.00000 2.00688 A46 1.96732 -0.00000 0.00000 -0.00000 -0.00000 1.96732 A47 2.18594 0.00000 0.00000 0.00000 0.00000 2.18594 A48 2.12847 -0.00000 0.00000 -0.00000 -0.00000 2.12847 A49 1.95246 0.00000 0.00000 0.00000 0.00000 1.95246 A50 2.09836 -0.00000 0.00000 0.00000 0.00000 2.09836 A51 2.23232 -0.00000 0.00000 -0.00000 -0.00000 2.23232 A52 2.00311 -0.00000 0.00000 0.00000 0.00000 2.00311 A53 2.09871 -0.00000 0.00000 -0.00000 -0.00000 2.09870 A54 2.18136 0.00000 0.00000 0.00000 0.00000 2.18136 A55 2.11991 0.00000 0.00000 0.00000 0.00000 2.11991 A56 2.08576 0.00000 0.00000 0.00000 0.00000 2.08576 A57 2.07751 -0.00000 0.00000 -0.00000 -0.00000 2.07751 A58 2.10717 0.00000 0.00000 0.00000 0.00000 2.10717 A59 2.10358 -0.00000 0.00000 -0.00000 -0.00000 2.10358 A60 2.07242 -0.00000 0.00000 -0.00000 -0.00000 2.07242 A61 2.09053 0.00000 0.00000 0.00000 0.00000 2.09053 A62 2.10085 0.00000 0.00000 0.00000 0.00000 2.10085 A63 2.09181 -0.00000 0.00000 -0.00000 -0.00000 2.09181 A64 2.09335 -0.00000 0.00000 -0.00000 -0.00000 2.09335 A65 2.09398 0.00000 0.00000 0.00000 0.00000 2.09398 A66 2.09585 -0.00000 0.00000 -0.00000 -0.00000 2.09585 A67 2.09041 0.00000 0.00000 0.00000 0.00000 2.09041 A68 2.09099 -0.00000 0.00000 -0.00000 -0.00000 2.09099 A69 2.10178 0.00000 0.00000 0.00000 0.00000 2.10178 A70 2.10740 0.00000 0.00000 0.00000 0.00000 2.10740 A71 2.07618 0.00000 0.00000 0.00000 0.00000 2.07618 A72 2.09961 -0.00000 0.00000 -0.00000 -0.00000 2.09961 A73 3.14150 0.00000 0.00000 -0.00000 -0.00000 3.14150 A74 3.14175 0.00000 0.00000 0.00000 0.00000 3.14175 D1 -0.01458 0.00000 0.00000 0.00000 0.00000 -0.01458 D2 3.06972 0.00000 0.00000 0.00000 0.00000 3.06972 D3 0.00532 -0.00000 0.00000 -0.00000 -0.00000 0.00532 D4 3.13743 -0.00000 0.00000 -0.00000 -0.00000 3.13743 D5 -2.98186 0.00000 0.00000 0.00000 0.00000 -2.98186 D6 -0.93769 -0.00000 0.00000 0.00000 0.00000 -0.93769 D7 1.20989 0.00000 0.00000 0.00000 0.00000 1.20989 D8 0.00328 -0.00000 0.00000 -0.00000 -0.00000 0.00327 D9 3.13451 0.00000 0.00000 0.00000 0.00000 3.13451 D10 -0.01181 -0.00000 0.00000 -0.00000 -0.00000 -0.01181 D11 3.13365 0.00000 0.00000 0.00000 0.00000 3.13366 D12 -0.01332 -0.00000 0.00000 -0.00001 -0.00001 -0.01333 D13 -3.03283 -0.00000 0.00000 -0.00000 -0.00000 -3.03284 D14 0.00623 0.00000 0.00000 0.00000 0.00000 0.00623 D15 -3.12521 0.00000 0.00000 0.00000 0.00000 -3.12521 D16 0.01672 0.00000 0.00000 0.00001 0.00001 0.01673 D17 -3.12852 0.00000 0.00000 0.00000 0.00000 -3.12852 D18 3.02279 0.00000 0.00000 0.00000 0.00000 3.02279 D19 -0.12246 -0.00000 0.00000 -0.00000 -0.00000 -0.12246 D20 1.72590 -0.00000 0.00000 -0.00000 -0.00000 1.72589 D21 -0.39195 -0.00000 0.00000 -0.00000 -0.00000 -0.39196 D22 -2.47138 -0.00000 0.00000 -0.00000 -0.00000 -2.47138 D23 -1.26737 0.00000 0.00000 0.00000 0.00000 -1.26737 D24 2.89796 0.00000 0.00000 0.00000 0.00000 2.89796 D25 0.81854 0.00000 0.00000 0.00000 0.00000 0.81854 D26 0.01999 -0.00000 0.00000 -0.00000 -0.00000 0.01999 D27 -3.06647 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0.00000 0.00000 -0.00000 -0.00000 0.20857 D46 -2.95815 0.00000 0.00000 -0.00000 -0.00000 -2.95815 D47 -1.81596 -0.00000 0.00000 -0.00000 -0.00000 -1.81597 D48 1.30050 -0.00000 0.00000 -0.00000 -0.00000 1.30050 D49 2.37443 0.00000 0.00000 -0.00000 -0.00000 2.37443 D50 -0.79229 0.00000 0.00000 -0.00000 -0.00000 -0.79229 D51 -3.04027 0.00000 0.00000 0.00000 0.00000 -3.04027 D52 0.04423 0.00000 0.00000 -0.00000 -0.00000 0.04423 D53 -0.01759 -0.00000 0.00000 -0.00000 -0.00000 -0.01759 D54 3.06691 -0.00000 0.00000 -0.00000 -0.00000 3.06691 D55 -0.01044 0.00000 0.00000 0.00000 0.00000 -0.01044 D56 3.06893 -0.00000 0.00000 -0.00000 -0.00000 3.06893 D57 -3.03089 0.00000 0.00000 0.00000 0.00000 -3.03089 D58 0.04849 0.00000 0.00000 0.00000 0.00000 0.04849 D59 -3.13947 0.00000 0.00000 0.00000 0.00000 -3.13947 D60 -0.03676 0.00000 0.00000 0.00000 0.00000 -0.03676 D61 0.05770 0.00000 0.00000 0.00000 0.00000 0.05770 D62 -3.12278 0.00000 0.00000 0.00000 0.00000 -3.12278 D63 -3.12033 0.00000 0.00000 0.00000 0.00000 -3.12033 D64 0.06007 -0.00000 0.00000 0.00000 0.00000 0.06007 D65 0.06058 0.00000 0.00000 0.00000 0.00000 0.06058 D66 -3.04220 -0.00000 0.00000 0.00000 0.00000 -3.04220 D67 -0.02955 -0.00000 0.00000 -0.00000 -0.00000 -0.02955 D68 3.07135 -0.00000 0.00000 -0.00000 -0.00000 3.07135 D69 3.05330 -0.00000 0.00000 -0.00000 -0.00000 3.05330 D70 -0.02460 -0.00000 0.00000 -0.00000 -0.00000 -0.02460 D71 0.03433 0.00000 0.00000 0.00000 0.00000 0.03433 D72 3.11363 -0.00000 0.00000 0.00000 0.00000 3.11363 D73 -3.08258 0.00000 0.00000 0.00000 0.00000 -3.08258 D74 -0.00327 -0.00000 0.00000 0.00000 0.00000 -0.00327 D75 0.00488 0.00000 0.00000 0.00000 0.00000 0.00488 D76 3.14007 0.00000 0.00000 0.00000 0.00000 3.14007 D77 -3.12632 0.00000 0.00000 -0.00000 -0.00000 -3.12632 D78 0.00887 -0.00000 0.00000 -0.00000 -0.00000 0.00887 D79 -3.08629 -0.00000 0.00000 0.00000 0.00000 -3.08629 D80 0.05239 -0.00000 0.00000 0.00000 0.00000 0.05239 D81 0.06203 0.00000 0.00000 0.00000 0.00000 0.06203 D82 -3.08247 0.00000 0.00000 0.00000 0.00000 -3.08247 D83 3.14035 -0.00000 0.00000 0.00000 0.00000 3.14035 D84 0.00437 0.00000 0.00000 0.00000 0.00000 0.00437 D85 0.00165 -0.00000 0.00000 -0.00000 -0.00000 0.00165 D86 -3.13433 -0.00000 0.00000 0.00000 0.00000 -3.13433 D87 -3.14048 -0.00000 0.00000 -0.00000 -0.00000 -3.14048 D88 0.00145 -0.00000 0.00000 -0.00000 -0.00000 0.00145 D89 -0.00173 0.00000 0.00000 -0.00000 -0.00000 -0.00173 D90 3.14021 0.00000 0.00000 0.00000 0.00000 3.14021 D91 -0.00065 0.00000 0.00000 0.00000 0.00000 -0.00065 D92 -3.14019 0.00000 0.00000 0.00000 0.00000 -3.14019 D93 3.13543 0.00000 0.00000 0.00000 0.00000 3.13543 D94 -0.00411 0.00000 0.00000 0.00000 0.00000 -0.00411 D95 -0.00030 -0.00000 0.00000 -0.00000 -0.00000 -0.00030 D96 -3.14050 0.00000 0.00000 -0.00000 -0.00000 -3.14050 D97 3.13925 -0.00000 0.00000 -0.00000 -0.00000 3.13925 D98 -0.00095 0.00000 0.00000 -0.00000 -0.00000 -0.00095 D99 0.00023 -0.00000 0.00000 -0.00000 -0.00000 0.00023 D100 -3.14135 -0.00000 0.00000 0.00000 0.00000 -3.14135 D101 3.14042 -0.00000 0.00000 -0.00000 -0.00000 3.14042 D102 -0.00115 -0.00000 0.00000 0.00000 0.00000 -0.00115 D103 0.00080 0.00000 0.00000 0.00000 0.00000 0.00080 D104 -3.14114 0.00000 0.00000 0.00000 0.00000 -3.14114 D105 -3.14081 -0.00000 0.00000 0.00000 0.00000 -3.14081 D106 0.00044 0.00000 0.00000 -0.00000 -0.00000 0.00044 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000015 0.000006 NO RMS Displacement 0.000002 0.000004 YES Predicted change in Energy=-3.076204D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.177080 5.356962 7.775486 2 9 0 0.039236 7.367329 1.071623 3 9 0 2.830187 10.167874 4.825000 4 8 0 2.569965 5.935524 5.052580 5 1 0 1.620281 5.753278 5.048675 6 7 0 4.944808 6.169235 1.650254 7 7 0 4.797976 8.215375 2.635296 8 7 0 4.641614 7.222449 3.554107 9 7 0 1.773860 7.737774 8.787030 10 7 0 0.080886 9.098203 16.079154 11 6 0 4.979782 7.523321 1.520148 12 6 0 4.720315 6.019978 2.944845 13 6 0 4.280626 7.531505 4.916621 14 6 0 2.761284 7.335169 5.157443 15 6 0 1.973202 8.100017 4.048429 16 6 0 1.291494 7.382866 3.063455 17 6 0 0.697477 8.073633 2.015938 18 6 0 0.724189 9.467653 1.940310 19 6 0 1.426823 10.158030 2.906412 20 6 0 2.047059 9.487114 3.926031 21 6 0 2.371896 7.854535 6.484028 22 6 0 2.087719 7.135304 7.627240 23 6 0 1.806928 5.512488 9.416761 24 6 0 1.626870 6.853417 9.786948 25 6 0 1.295700 7.314849 11.137721 26 6 0 1.200728 6.420441 12.214222 27 6 0 0.888224 6.873193 13.484866 28 6 0 0.664179 8.241537 13.701723 29 6 0 0.757902 9.145256 12.631256 30 6 0 1.070983 8.681256 11.365650 31 6 0 0.343681 8.712162 15.007655 32 1 0 5.153703 8.020148 0.575516 33 1 0 4.611720 5.090688 3.484722 34 1 0 1.258346 6.300182 3.066979 35 1 0 0.161976 9.958459 1.147145 36 1 0 2.318787 8.932456 6.595678 37 1 0 1.726099 4.633879 10.042348 38 1 0 1.376311 5.359868 12.066740 39 1 0 0.817610 6.176795 14.313043 40 1 0 0.584541 10.202325 12.801376 41 1 0 1.145999 9.371735 10.532846 42 1 0 4.566442 8.563546 5.110795 43 1 0 4.820513 6.868188 5.596908 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.318042 0.000000 3 F 5.681267 5.451633 0.000000 4 O 2.811283 4.929775 4.246445 0.000000 5 H 2.811155 4.574037 4.582855 0.967020 0.000000 6 N 6.770419 5.082802 5.526278 4.155758 4.772291 7 N 6.439035 5.080340 3.532598 4.000627 4.688716 8 N 5.232018 5.231215 3.684014 2.862399 3.677043 9 N 2.618028 7.916670 4.766435 4.222322 4.235223 10 N 9.345684 15.107073 11.634382 11.738116 11.628832 11 C 7.188707 4.963316 4.747259 4.561403 5.183609 12 C 5.499339 5.218890 4.930781 3.012256 3.755987 13 C 4.162529 5.727160 3.010417 2.343502 3.202649 14 C 3.332979 4.909634 2.852978 1.416546 1.953483 15 C 4.632156 3.624697 2.369287 2.459568 2.575311 16 C 5.204977 2.352826 3.636879 2.772346 2.589354 17 C 6.537731 1.350510 4.101844 4.159196 3.928499 18 C 7.284089 2.373845 3.639639 5.056585 4.925596 19 C 6.879028 3.616609 2.377080 4.872614 4.901893 20 C 5.647422 4.083196 1.372905 3.762491 3.922245 21 C 2.818455 5.913781 2.883391 2.402264 2.653383 22 C 1.786746 6.872135 4.195270 2.881129 2.962683 23 C 1.689669 8.729634 6.618455 4.450535 4.378698 24 C 2.566726 8.873645 6.087243 4.913877 4.864317 25 C 3.989332 10.144348 7.095411 6.368298 6.294469 26 C 4.667614 11.242917 8.443874 7.307466 7.208758 27 C 6.046248 12.452050 9.466754 8.649330 8.541629 28 C 6.762390 12.675734 9.338018 9.151906 9.054326 29 C 6.320106 11.717621 8.141115 8.427472 8.351333 30 C 5.016338 10.428706 6.934331 7.045625 6.984193 31 C 8.180647 14.004081 10.582452 10.572113 10.467378 32 H 8.233615 5.179775 5.298072 5.573640 6.134567 33 H 4.940550 5.649227 5.545090 2.709371 3.440012 34 H 4.889149 2.570308 4.529941 2.407474 2.087395 35 H 8.316810 2.595135 4.548607 6.102036 5.918795 36 H 3.767783 6.177472 2.218803 3.380213 3.603929 37 H 2.421754 9.528440 7.685365 5.225339 5.118693 38 H 4.365329 11.256566 8.813256 7.138251 7.033316 39 H 6.727550 13.317599 10.488191 9.427891 9.308714 40 H 7.160537 12.079805 8.286537 9.065944 8.998398 41 H 4.978410 9.734337 6.004152 6.623333 6.587436 42 H 4.805394 6.183966 2.381203 3.300880 4.072017 43 H 3.744028 6.602118 3.930034 2.496221 3.432938 6 7 8 9 10 6 N 0.000000 7 N 2.275644 0.000000 8 N 2.196781 1.361824 0.000000 9 N 7.965475 6.871478 5.989411 0.000000 10 N 15.505797 14.274720 13.460887 7.608679 0.000000 11 C 1.360772 1.324970 2.083716 7.945533 15.441635 12 C 1.322361 2.218472 1.350308 6.764876 14.265688 13 C 3.600844 2.437165 1.443008 4.615895 12.028902 14 C 4.292733 3.359182 2.473668 3.782988 11.383171 15 C 4.278972 3.160633 2.852175 4.756606 12.219475 16 C 4.100821 3.629298 3.389657 5.754819 13.183944 17 C 4.669076 4.149431 4.318182 6.864335 14.113964 18 C 5.364449 4.318210 4.794945 7.139458 14.158292 19 C 5.464855 3.900267 4.401366 6.368653 13.283671 20 C 4.958269 3.294064 3.463921 5.173407 12.317284 21 C 5.729352 4.563858 3.759732 2.382247 9.942932 22 C 6.694820 5.782003 4.808366 1.344095 8.905908 23 C 8.402157 7.889248 6.732765 2.312910 7.760416 24 C 8.813773 7.940842 6.933481 1.342955 6.857186 25 C 10.229392 9.239487 8.289444 2.435827 5.392020 26 C 11.210649 10.388350 9.353101 3.716113 4.833441 27 C 12.530341 11.610374 10.622141 4.858139 3.511808 28 C 12.955930 11.813330 10.946809 5.063534 2.593508 29 C 12.123089 10.821557 10.058580 4.217968 3.514052 30 C 10.756658 9.504031 8.711930 2.834338 4.834383 31 C 14.354686 13.159135 12.323767 6.456859 1.168845 32 H 2.150483 2.099368 3.125790 8.884370 16.348041 33 H 2.153946 3.243438 2.133100 6.570767 13.971698 34 H 3.951488 4.047629 3.540392 5.920423 13.361588 35 H 6.122648 5.171598 5.774632 8.117725 14.956989 36 H 6.244085 4.727072 4.191754 2.554650 9.745358 37 H 9.118368 8.782253 7.569557 3.348473 7.686348 38 H 11.040490 10.431388 9.305715 4.070501 5.634957 39 H 13.318410 12.504755 11.466084 5.821330 3.492354 40 H 12.634290 11.182585 10.528603 4.858340 3.495223 41 H 10.177789 8.777551 8.095773 2.472228 5.654274 42 H 4.225071 2.510563 2.056080 4.689895 11.862166 43 H 4.009995 3.253701 2.080995 4.496126 11.718127 11 12 13 14 15 11 C 0.000000 12 C 2.087372 0.000000 13 C 3.467696 2.523082 0.000000 14 C 4.264628 3.234675 1.550788 0.000000 15 C 3.970430 3.618161 2.530053 1.560762 0.000000 16 C 4.000624 3.691658 3.520117 2.558777 1.396139 17 C 4.345893 4.611245 4.641855 3.830624 2.399831 18 C 4.697557 5.372576 5.025469 4.364308 2.806177 19 C 4.635401 5.288860 4.368497 3.849217 2.416227 20 C 4.271489 4.486653 3.129616 2.580186 1.394445 21 C 5.617016 4.626714 2.490855 1.476885 2.480193 22 C 6.768394 5.486286 3.509027 2.567787 3.708325 23 C 8.744538 7.115551 5.517868 4.730195 5.961706 24 C 8.945992 7.555024 5.587692 4.790751 5.882563 25 C 10.301147 8.973734 6.903536 6.157278 7.164744 26 C 11.395649 9.923166 7.998450 7.284929 8.372447 27 C 12.661674 11.247441 9.238862 8.547967 9.577505 28 C 12.943378 11.708885 9.526849 8.844437 9.742672 29 C 11.996319 10.922209 8.633039 7.946561 8.731231 30 C 10.656145 9.555626 7.294772 6.573500 7.395509 31 C 14.311521 13.111605 10.895983 10.235604 11.096608 32 H 1.081395 3.130850 4.454911 5.214108 4.709893 33 H 3.148448 1.080205 2.849131 3.355564 4.041733 34 H 4.211632 3.475437 3.751201 2.774898 2.171098 35 H 5.411126 6.286637 6.087884 5.451655 3.892531 36 H 5.901488 5.251518 2.937806 2.194459 2.702011 37 H 9.568867 7.826950 6.418327 5.677224 6.928364 38 H 11.353243 9.737920 8.017185 7.318357 8.494587 39 H 13.520169 12.020467 10.105467 9.431050 10.506972 40 H 12.400053 11.478147 9.108440 8.449172 9.108357 41 H 9.967109 9.032595 6.689866 5.970905 6.659519 42 H 3.761072 3.344361 1.088348 2.183960 2.840488 43 H 4.132135 2.786205 1.092821 2.156763 3.467329 16 17 18 19 20 16 C 0.000000 17 C 1.388275 0.000000 18 C 2.435083 1.396326 0.000000 19 C 2.782896 2.381092 1.379734 0.000000 20 C 2.396409 2.732720 2.386095 1.369103 0.000000 21 C 3.618018 4.776558 5.095337 4.358737 3.051914 22 C 4.639331 5.856615 6.296049 5.644455 4.385386 23 C 6.642927 7.909648 8.527190 8.006884 6.782583 24 C 6.752640 7.920940 8.319783 7.635592 6.439198 25 C 8.074554 9.172816 9.463274 8.709496 7.569132 26 C 9.201687 10.343660 10.726875 10.032748 8.877774 27 C 10.441657 11.533158 11.833634 11.089812 9.977315 28 C 10.691286 11.687039 11.825303 10.990602 9.951280 29 C 9.743385 10.669443 10.695859 9.800294 8.806801 30 C 8.406003 9.376877 9.464445 8.594544 7.546527 31 C 12.055260 13.012210 13.094696 12.235352 11.238525 32 H 4.638170 4.683548 4.855772 4.888072 4.798872 33 H 4.056531 5.135814 6.054415 6.012984 5.108895 34 H 1.083198 2.136443 3.404054 3.864862 3.393609 35 H 3.403195 2.143393 1.089075 2.175933 3.390857 36 H 3.991636 4.933583 4.949912 3.988523 2.740164 37 H 7.513372 8.792794 9.487477 9.029252 7.814489 38 H 9.228155 10.432830 10.947316 10.341012 9.151787 39 H 11.323975 12.443119 12.803241 12.096802 10.970860 40 H 10.162492 10.994079 10.886781 9.930847 9.023428 41 H 7.731013 8.626932 8.603417 7.672002 6.668975 42 H 4.038674 4.978658 5.062834 4.154382 2.933246 43 H 4.374614 5.592483 6.075179 5.438655 4.164451 21 22 23 24 25 21 C 0.000000 22 C 1.380212 0.000000 23 C 3.795431 2.432028 0.000000 24 C 3.530805 2.226248 1.402693 0.000000 25 C 4.806904 3.603194 2.543926 1.465327 0.000000 26 C 6.021909 4.726329 3.002939 2.502144 1.402797 27 C 7.223299 5.984920 4.386913 3.771019 2.422846 28 C 7.427059 6.336368 5.207157 4.263698 2.798513 29 C 6.485319 5.554143 4.962907 3.754694 2.422863 30 C 5.119187 4.171262 3.792212 2.478368 1.403395 31 C 8.803489 7.745882 6.605839 5.688348 4.223176 32 H 6.532716 7.740156 9.780433 9.932285 11.266845 33 H 4.653117 5.264171 6.575246 7.192676 8.631991 34 H 3.915639 4.709699 6.421926 6.752766 8.134360 35 H 6.147565 7.326003 9.532003 9.296956 10.396423 36 H 1.084989 2.085011 4.462812 3.871093 4.928846 37 H 4.842657 3.495804 1.081594 2.236386 2.927915 38 H 6.195259 4.833987 2.689073 2.736954 2.165992 39 H 8.156231 6.872545 5.039209 4.647392 3.406817 40 H 6.972493 6.199827 5.911381 4.624762 3.407494 41 H 4.494180 3.785632 4.071396 2.670118 2.149202 42 H 2.684119 3.810045 5.955268 5.782044 6.969996 43 H 2.784885 3.414933 5.050831 5.268397 6.582129 26 27 28 29 30 26 C 0.000000 27 C 1.384622 0.000000 28 C 2.411832 1.403421 0.000000 29 C 2.791887 2.430619 1.404063 0.000000 30 C 2.418304 2.791696 2.411655 1.383863 0.000000 31 C 3.713460 2.448923 1.424663 2.450801 3.714045 32 H 12.395344 13.644087 13.874514 12.881374 11.555633 33 H 9.466112 10.818716 11.397282 10.721498 9.356176 34 H 9.148215 10.440196 10.826804 9.991010 8.635540 35 H 11.665195 12.738354 12.681383 11.528280 10.338055 36 H 6.255263 7.331302 7.328778 6.237776 4.936877 37 H 2.860919 4.191359 5.247276 5.290783 4.308314 38 H 1.085078 2.130601 3.388852 3.876889 3.408279 39 H 2.147368 1.084359 2.158799 3.412292 3.876035 40 H 3.876479 3.412111 2.159087 1.084615 2.147461 41 H 3.397081 3.876027 3.398718 2.145982 1.084413 42 H 8.147368 9.301163 9.441155 8.449894 7.166261 43 H 7.555936 8.813784 9.211364 8.436344 7.115095 31 32 33 34 35 31 C 0.000000 32 H 15.228324 0.000000 33 H 12.810512 4.164008 0.000000 34 H 12.216137 4.933506 3.589221 0.000000 35 H 13.917616 5.385271 6.997120 4.274434 0.000000 36 H 8.643549 6.716502 5.449291 4.528258 5.949036 37 H 6.572500 10.622438 7.178993 7.186872 10.484382 38 H 4.577464 12.385233 9.175585 9.049519 11.910466 39 H 2.671176 14.523061 11.525078 11.255373 13.713924 40 H 2.673250 13.232944 11.364289 10.509007 11.664439 41 H 4.593765 10.818359 8.945090 8.073799 9.455365 42 H 10.761118 4.605313 3.834958 4.499277 6.087333 43 H 10.583215 5.162597 2.768471 4.405929 7.145078 36 37 38 39 40 36 H 0.000000 37 H 5.541533 0.000000 38 H 6.601831 2.178893 0.000000 39 H 8.330962 4.630851 2.454667 0.000000 40 H 6.567410 6.318464 4.961449 4.306315 0.000000 41 H 4.131548 4.798374 4.301273 4.960380 2.480191 42 H 2.718993 6.915927 8.296123 10.219183 8.813976 43 H 3.393726 5.859136 7.483066 9.616250 8.998016 41 42 43 41 H 0.000000 42 H 6.461520 0.000000 43 H 6.643289 1.781880 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): 0.3450498 0.0570237 0.0542927 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2809.4617263599 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 : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ 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-127091.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= 36981363. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1991. Iteration 1 A*A^-1 deviation from orthogonality is 1.78D-15 for 3328 1160. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1991. Iteration 1 A^-1*A deviation from orthogonality is 2.15D-15 for 2669 2460. Error on total polarization charges = 0.00950 SCF Done: E(RM06L) = -1754.61657232 A.U. after 4 cycles NFock= 4 Conv=0.93D-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 -0.000001388 0.000000188 0.000000431 2 9 0.000001979 -0.000000287 -0.000000738 3 9 0.000001870 -0.000000760 -0.000000333 4 8 -0.000000117 -0.000000560 0.000000522 5 1 -0.000000137 -0.000000148 0.000000199 6 7 0.000001218 -0.000002394 0.000001315 7 7 0.000002145 -0.000002060 0.000000828 8 7 0.000000815 -0.000001851 0.000000862 9 7 -0.000000603 0.000000574 -0.000000237 10 7 -0.000002602 0.000002867 -0.000001066 11 6 0.000001684 -0.000002324 0.000001033 12 6 0.000000918 -0.000002034 0.000001308 13 6 0.000000623 -0.000001370 0.000000783 14 6 0.000000467 -0.000000576 0.000000291 15 6 0.000001258 -0.000000521 -0.000000194 16 6 0.000001312 -0.000000388 -0.000000222 17 6 0.000001971 -0.000000367 -0.000000608 18 6 0.000002621 -0.000000403 -0.000000917 19 6 0.000002611 -0.000000479 -0.000000779 20 6 0.000001935 -0.000000610 -0.000000423 21 6 0.000000274 -0.000000202 0.000000016 22 6 -0.000000403 0.000000212 0.000000062 23 6 -0.000001762 0.000000664 0.000000307 24 6 -0.000001399 0.000000886 -0.000000019 25 6 -0.000001649 0.000001301 -0.000000242 26 6 -0.000002420 0.000001538 -0.000000097 27 6 -0.000002682 0.000001964 -0.000000286 28 6 -0.000002135 0.000002100 -0.000000685 29 6 -0.000001345 0.000001845 -0.000000823 30 6 -0.000001102 0.000001427 -0.000000630 31 6 -0.000002387 0.000002524 -0.000000880 32 1 0.000002459 -0.000002677 0.000000971 33 1 0.000000102 -0.000001815 0.000001398 34 1 0.000000786 -0.000000391 -0.000000053 35 1 0.000003127 -0.000000307 -0.000001219 36 1 0.000000717 -0.000000170 -0.000000228 37 1 -0.000002458 0.000000826 0.000000487 38 1 -0.000002848 0.000001432 0.000000183 39 1 -0.000003286 0.000002165 -0.000000189 40 1 -0.000000929 0.000001945 -0.000001117 41 1 -0.000000493 0.000001219 -0.000000734 42 1 0.000001086 -0.000001505 0.000000648 43 1 0.000000166 -0.000001477 0.000001076 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003286 RMS 0.000001369 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000137 RMS 0.000000026 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 28 DE= -4.55D-13 DEPred=-3.08D-12 R= 1.48D-01 Trust test= 1.48D-01 RLast= 1.58D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 1 ITU= 1 1 0 1 0 -1 1 0 Eigenvalues --- 0.00235 0.00516 0.00643 0.00954 0.01140 Eigenvalues --- 0.01251 0.01518 0.01581 0.01671 0.01800 Eigenvalues --- 0.01810 0.01829 0.01992 0.02040 0.02047 Eigenvalues --- 0.02070 0.02119 0.02127 0.02131 0.02170 Eigenvalues --- 0.02172 0.02192 0.02206 0.02212 0.02245 Eigenvalues --- 0.02271 0.02288 0.02382 0.02447 0.02460 Eigenvalues --- 0.02474 0.03298 0.03702 0.04603 0.05265 Eigenvalues --- 0.05537 0.06412 0.06599 0.07110 0.07468 Eigenvalues --- 0.08531 0.08578 0.09243 0.12703 0.13469 Eigenvalues --- 0.15204 0.15560 0.15868 0.15986 0.15997 Eigenvalues --- 0.16003 0.16008 0.16028 0.16037 0.16171 Eigenvalues --- 0.16398 0.17606 0.20353 0.21340 0.22095 Eigenvalues --- 0.22939 0.23238 0.23361 0.23629 0.23892 Eigenvalues --- 0.24038 0.24267 0.24746 0.24898 0.24980 Eigenvalues --- 0.25017 0.25174 0.25765 0.26088 0.26251 Eigenvalues --- 0.26741 0.30713 0.32242 0.33860 0.34136 Eigenvalues --- 0.34269 0.34641 0.34860 0.35027 0.35105 Eigenvalues --- 0.35145 0.35188 0.35285 0.35497 0.35664 Eigenvalues --- 0.35854 0.36360 0.36780 0.37831 0.39709 Eigenvalues --- 0.40358 0.41416 0.41607 0.41878 0.42328 Eigenvalues --- 0.43380 0.43941 0.44425 0.45018 0.45388 Eigenvalues --- 0.45807 0.46454 0.46703 0.46858 0.48829 Eigenvalues --- 0.48988 0.50922 0.51169 0.51554 0.52347 Eigenvalues --- 0.53146 0.54432 0.54707 0.55430 0.56442 Eigenvalues --- 0.58968 0.65751 1.22449 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 28 27 26 25 24 23 22 21 20 19 RFO step: Lambda=-1.23079959D-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= 2.35490314D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000218 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 3.37646 -0.00000 0.00000 -0.00000 -0.00000 3.37646 R2 3.19301 0.00000 0.00000 0.00000 0.00000 3.19301 R3 2.55209 0.00000 0.00000 0.00000 0.00000 2.55209 R4 2.59441 -0.00000 0.00000 -0.00000 -0.00000 2.59441 R5 1.82740 -0.00000 0.00000 -0.00000 -0.00000 1.82740 R6 2.67688 -0.00000 0.00000 0.00000 0.00000 2.67688 R7 2.57149 0.00000 0.00000 0.00000 0.00000 2.57149 R8 2.49890 -0.00000 0.00000 -0.00000 -0.00000 2.49890 R9 2.57347 0.00000 0.00000 0.00000 0.00000 2.57347 R10 2.50383 -0.00000 0.00000 -0.00000 -0.00000 2.50383 R11 2.55171 -0.00000 0.00000 -0.00000 -0.00000 2.55171 R12 2.72689 0.00000 0.00000 0.00000 0.00000 2.72689 R13 2.53997 -0.00000 0.00000 -0.00000 -0.00000 2.53997 R14 2.53782 0.00000 0.00000 0.00000 0.00000 2.53782 R15 2.20880 -0.00000 0.00000 0.00000 0.00000 2.20880 R16 2.04354 0.00000 0.00000 0.00000 0.00000 2.04354 R17 2.04129 -0.00000 0.00000 -0.00000 -0.00000 2.04129 R18 2.93056 0.00000 0.00000 0.00000 0.00000 2.93056 R19 2.05668 -0.00000 0.00000 -0.00000 -0.00000 2.05668 R20 2.06513 -0.00000 0.00000 -0.00000 -0.00000 2.06513 R21 2.94941 -0.00000 0.00000 -0.00000 -0.00000 2.94941 R22 2.79091 -0.00000 0.00000 -0.00000 -0.00000 2.79091 R23 2.63832 -0.00000 0.00000 -0.00000 -0.00000 2.63832 R24 2.63512 -0.00000 0.00000 -0.00000 -0.00000 2.63512 R25 2.62346 -0.00000 0.00000 0.00000 0.00000 2.62346 R26 2.04695 -0.00000 0.00000 -0.00000 -0.00000 2.04695 R27 2.63867 0.00000 0.00000 0.00000 0.00000 2.63867 R28 2.60732 0.00000 0.00000 0.00000 0.00000 2.60732 R29 2.05805 0.00000 0.00000 0.00000 0.00000 2.05805 R30 2.58723 -0.00000 0.00000 -0.00000 -0.00000 2.58723 R31 2.60822 -0.00000 0.00000 -0.00000 -0.00000 2.60822 R32 2.05033 -0.00000 0.00000 -0.00000 -0.00000 2.05033 R33 2.65071 0.00000 0.00000 0.00000 0.00000 2.65071 R34 2.04392 0.00000 0.00000 0.00000 0.00000 2.04392 R35 2.76907 0.00000 0.00000 0.00000 0.00000 2.76907 R36 2.65090 0.00000 0.00000 0.00000 0.00000 2.65090 R37 2.65203 -0.00000 0.00000 -0.00000 -0.00000 2.65203 R38 2.61656 0.00000 0.00000 0.00000 0.00000 2.61656 R39 2.05050 0.00000 0.00000 0.00000 0.00000 2.05050 R40 2.65208 -0.00000 0.00000 -0.00000 -0.00000 2.65208 R41 2.04914 -0.00000 0.00000 -0.00000 -0.00000 2.04914 R42 2.65329 0.00000 0.00000 0.00000 0.00000 2.65329 R43 2.69222 0.00000 0.00000 0.00000 0.00000 2.69222 R44 2.61512 0.00000 0.00000 0.00000 0.00000 2.61512 R45 2.04962 -0.00000 0.00000 -0.00000 -0.00000 2.04962 R46 2.04924 -0.00000 0.00000 -0.00000 -0.00000 2.04924 A1 1.54882 0.00000 0.00000 0.00000 0.00000 1.54882 A2 1.89563 0.00000 0.00000 0.00000 0.00000 1.89563 A3 1.78266 0.00000 0.00000 0.00000 0.00000 1.78266 A4 1.77499 -0.00000 0.00000 -0.00000 -0.00000 1.77499 A5 1.91577 0.00000 0.00000 0.00000 0.00000 1.91577 A6 2.10554 -0.00000 0.00000 -0.00000 -0.00000 2.10554 A7 2.25408 0.00000 0.00000 0.00000 0.00000 2.25408 A8 1.95288 0.00000 0.00000 -0.00000 -0.00000 1.95288 A9 2.02167 0.00000 0.00000 0.00000 0.00000 2.02167 A10 2.14698 -0.00000 0.00000 -0.00000 -0.00000 2.14698 A11 2.11449 -0.00000 0.00000 -0.00000 -0.00000 2.11449 A12 1.92955 -0.00000 0.00000 -0.00000 -0.00000 1.92955 A13 2.21864 0.00000 0.00000 0.00000 0.00000 2.21864 A14 2.13499 0.00000 0.00000 0.00000 0.00000 2.13499 A15 1.94400 0.00000 0.00000 0.00000 0.00000 1.94400 A16 1.88163 -0.00000 0.00000 -0.00000 -0.00000 1.88163 A17 1.91154 -0.00000 0.00000 -0.00000 -0.00000 1.91154 A18 1.92798 -0.00000 0.00000 0.00000 0.00000 1.92798 A19 1.88651 -0.00000 0.00000 0.00000 0.00000 1.88651 A20 1.91216 0.00000 0.00000 -0.00000 -0.00000 1.91216 A21 1.81926 0.00000 0.00000 -0.00000 -0.00000 1.81926 A22 1.94271 -0.00000 0.00000 -0.00000 -0.00000 1.94271 A23 1.95881 -0.00000 0.00000 -0.00000 -0.00000 1.95881 A24 1.89897 0.00000 0.00000 0.00000 0.00000 1.89897 A25 1.93186 -0.00000 0.00000 -0.00000 -0.00000 1.93186 A26 1.91005 0.00000 0.00000 0.00000 0.00000 1.91005 A27 2.08993 -0.00000 0.00000 -0.00000 -0.00000 2.08993 A28 2.12127 0.00000 0.00000 0.00000 0.00000 2.12127 A29 2.06564 0.00000 0.00000 -0.00000 -0.00000 2.06564 A30 2.07793 0.00000 0.00000 0.00000 0.00000 2.07793 A31 2.12477 -0.00000 0.00000 0.00000 0.00000 2.12477 A32 2.07910 -0.00000 0.00000 -0.00000 -0.00000 2.07910 A33 2.06681 0.00000 0.00000 -0.00000 -0.00000 2.06681 A34 2.08700 0.00000 0.00000 0.00000 0.00000 2.08700 A35 2.12873 -0.00000 0.00000 -0.00000 -0.00000 2.12873 A36 2.06163 -0.00000 0.00000 0.00000 0.00000 2.06163 A37 2.07087 0.00000 0.00000 -0.00000 -0.00000 2.07087 A38 2.14999 0.00000 0.00000 0.00000 0.00000 2.14999 A39 2.10246 -0.00000 0.00000 -0.00000 -0.00000 2.10246 A40 2.05554 -0.00000 0.00000 -0.00000 -0.00000 2.05554 A41 2.09795 -0.00000 0.00000 -0.00000 -0.00000 2.09795 A42 2.12802 0.00000 0.00000 0.00000 0.00000 2.12802 A43 2.23322 -0.00000 0.00000 -0.00000 -0.00000 2.23322 A44 2.04284 0.00000 0.00000 0.00000 0.00000 2.04284 A45 2.00688 0.00000 0.00000 -0.00000 -0.00000 2.00688 A46 1.96732 0.00000 0.00000 0.00000 0.00000 1.96732 A47 2.18594 -0.00000 0.00000 -0.00000 -0.00000 2.18594 A48 2.12847 -0.00000 0.00000 -0.00000 -0.00000 2.12847 A49 1.95246 -0.00000 0.00000 -0.00000 -0.00000 1.95246 A50 2.09836 0.00000 0.00000 0.00000 0.00000 2.09836 A51 2.23232 0.00000 0.00000 -0.00000 -0.00000 2.23232 A52 2.00311 -0.00000 0.00000 -0.00000 -0.00000 2.00311 A53 2.09870 0.00000 0.00000 0.00000 0.00000 2.09871 A54 2.18136 -0.00000 0.00000 -0.00000 -0.00000 2.18136 A55 2.11991 -0.00000 0.00000 -0.00000 -0.00000 2.11991 A56 2.08576 0.00000 0.00000 0.00000 0.00000 2.08576 A57 2.07751 0.00000 0.00000 0.00000 0.00000 2.07751 A58 2.10717 -0.00000 0.00000 -0.00000 -0.00000 2.10717 A59 2.10358 -0.00000 0.00000 -0.00000 -0.00000 2.10358 A60 2.07242 0.00000 0.00000 0.00000 0.00000 2.07242 A61 2.09053 -0.00000 0.00000 -0.00000 -0.00000 2.09053 A62 2.10085 -0.00000 0.00000 -0.00000 -0.00000 2.10085 A63 2.09181 0.00000 0.00000 0.00000 0.00000 2.09181 A64 2.09335 0.00000 0.00000 0.00000 0.00000 2.09335 A65 2.09398 -0.00000 0.00000 -0.00000 -0.00000 2.09398 A66 2.09585 -0.00000 0.00000 -0.00000 -0.00000 2.09585 A67 2.09041 0.00000 0.00000 -0.00000 -0.00000 2.09041 A68 2.09099 0.00000 0.00000 0.00000 0.00000 2.09099 A69 2.10178 -0.00000 0.00000 -0.00000 -0.00000 2.10178 A70 2.10740 -0.00000 0.00000 -0.00000 -0.00000 2.10740 A71 2.07618 0.00000 0.00000 0.00000 0.00000 2.07618 A72 2.09961 -0.00000 0.00000 -0.00000 -0.00000 2.09961 A73 3.14150 0.00000 0.00000 0.00000 0.00000 3.14150 A74 3.14175 -0.00000 0.00000 -0.00000 -0.00000 3.14175 D1 -0.01458 -0.00000 0.00000 -0.00000 -0.00000 -0.01458 D2 3.06972 -0.00000 0.00000 -0.00000 -0.00000 3.06972 D3 0.00532 0.00000 0.00000 0.00000 0.00000 0.00532 D4 3.13743 0.00000 0.00000 0.00000 0.00000 3.13743 D5 -2.98186 -0.00000 0.00000 -0.00000 -0.00000 -2.98186 D6 -0.93769 0.00000 0.00000 -0.00000 -0.00000 -0.93769 D7 1.20989 -0.00000 0.00000 -0.00000 -0.00000 1.20989 D8 0.00327 0.00000 0.00000 0.00000 0.00000 0.00328 D9 3.13451 -0.00000 0.00000 -0.00000 -0.00000 3.13451 D10 -0.01181 0.00000 0.00000 0.00000 0.00000 -0.01181 D11 3.13366 -0.00000 0.00000 -0.00000 -0.00000 3.13365 D12 -0.01333 0.00000 0.00000 0.00000 0.00000 -0.01333 D13 -3.03284 0.00000 0.00000 0.00000 0.00000 -3.03283 D14 0.00623 -0.00000 0.00000 -0.00000 -0.00000 0.00623 D15 -3.12521 -0.00000 0.00000 -0.00000 -0.00000 -3.12521 D16 0.01673 -0.00000 0.00000 -0.00000 -0.00000 0.01672 D17 -3.12852 -0.00000 0.00000 -0.00000 -0.00000 -3.12852 D18 3.02279 -0.00000 0.00000 -0.00000 -0.00000 3.02279 D19 -0.12246 0.00000 0.00000 0.00000 0.00000 -0.12246 D20 1.72589 0.00000 0.00000 0.00000 0.00000 1.72589 D21 -0.39196 0.00000 0.00000 0.00000 0.00000 -0.39196 D22 -2.47138 0.00000 0.00000 0.00000 0.00000 -2.47138 D23 -1.26737 -0.00000 0.00000 -0.00000 -0.00000 -1.26737 D24 2.89796 -0.00000 0.00000 -0.00000 -0.00000 2.89796 D25 0.81854 -0.00000 0.00000 -0.00000 -0.00000 0.81854 D26 0.01999 0.00000 0.00000 0.00000 0.00000 0.01999 D27 -3.06647 0.00000 0.00000 0.00000 0.00000 -3.06647 D28 -0.01623 0.00000 0.00000 0.00000 0.00000 -0.01623 D29 3.13144 -0.00000 0.00000 0.00000 0.00000 3.13144 D30 1.18768 0.00000 0.00000 0.00000 0.00000 1.18768 D31 -0.88655 0.00000 0.00000 0.00000 0.00000 -0.88655 D32 -2.98598 0.00000 0.00000 0.00000 0.00000 -2.98598 D33 -3.00489 0.00000 0.00000 0.00000 0.00000 -3.00489 D34 1.20406 0.00000 0.00000 0.00000 0.00000 1.20406 D35 -0.89537 0.00000 0.00000 0.00000 0.00000 -0.89536 D36 -0.91303 0.00000 0.00000 0.00000 0.00000 -0.91303 D37 -2.98726 0.00000 0.00000 0.00000 0.00000 -2.98726 D38 1.19650 -0.00000 0.00000 0.00000 0.00000 1.19650 D39 -0.08447 -0.00000 0.00000 -0.00000 -0.00000 -0.08447 D40 -3.10326 -0.00000 0.00000 -0.00000 -0.00000 -3.10326 D41 1.91060 0.00000 0.00000 -0.00000 -0.00000 1.91060 D42 -1.10819 -0.00000 0.00000 -0.00000 -0.00000 -1.10819 D43 -2.25973 0.00000 0.00000 0.00000 0.00000 -2.25973 D44 1.00466 -0.00000 0.00000 -0.00000 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-3.12278 D63 -3.12033 0.00000 0.00000 0.00000 0.00000 -3.12033 D64 0.06007 0.00000 0.00000 0.00000 0.00000 0.06007 D65 0.06058 -0.00000 0.00000 -0.00000 -0.00000 0.06058 D66 -3.04220 -0.00000 0.00000 0.00000 0.00000 -3.04220 D67 -0.02955 0.00000 0.00000 0.00000 0.00000 -0.02955 D68 3.07135 0.00000 0.00000 -0.00000 -0.00000 3.07135 D69 3.05330 0.00000 0.00000 0.00000 0.00000 3.05330 D70 -0.02460 -0.00000 0.00000 0.00000 0.00000 -0.02460 D71 0.03433 -0.00000 0.00000 -0.00000 -0.00000 0.03433 D72 3.11363 0.00000 0.00000 -0.00000 -0.00000 3.11363 D73 -3.08258 -0.00000 0.00000 -0.00000 -0.00000 -3.08258 D74 -0.00327 0.00000 0.00000 0.00000 0.00000 -0.00327 D75 0.00488 -0.00000 0.00000 -0.00000 -0.00000 0.00488 D76 3.14007 -0.00000 0.00000 -0.00000 -0.00000 3.14007 D77 -3.12632 0.00000 0.00000 0.00000 0.00000 -3.12632 D78 0.00887 0.00000 0.00000 0.00000 0.00000 0.00887 D79 -3.08629 0.00000 0.00000 0.00000 0.00000 -3.08629 D80 0.05239 0.00000 0.00000 0.00000 0.00000 0.05239 D81 0.06203 0.00000 0.00000 0.00000 0.00000 0.06204 D82 -3.08247 0.00000 0.00000 0.00000 0.00000 -3.08247 D83 3.14035 0.00000 0.00000 0.00000 0.00000 3.14035 D84 0.00437 0.00000 0.00000 0.00000 0.00000 0.00437 D85 0.00165 0.00000 0.00000 0.00000 0.00000 0.00165 D86 -3.13433 0.00000 0.00000 0.00000 0.00000 -3.13433 D87 -3.14048 -0.00000 0.00000 -0.00000 -0.00000 -3.14048 D88 0.00145 0.00000 0.00000 0.00000 0.00000 0.00145 D89 -0.00173 -0.00000 0.00000 -0.00000 -0.00000 -0.00173 D90 3.14021 0.00000 0.00000 0.00000 0.00000 3.14021 D91 -0.00065 -0.00000 0.00000 -0.00000 -0.00000 -0.00065 D92 -3.14019 -0.00000 0.00000 0.00000 0.00000 -3.14019 D93 3.13543 -0.00000 0.00000 -0.00000 -0.00000 3.13543 D94 -0.00411 -0.00000 0.00000 -0.00000 -0.00000 -0.00411 D95 -0.00030 -0.00000 0.00000 0.00000 0.00000 -0.00030 D96 -3.14050 -0.00000 0.00000 -0.00000 -0.00000 -3.14050 D97 3.13925 -0.00000 0.00000 -0.00000 -0.00000 3.13925 D98 -0.00095 -0.00000 0.00000 -0.00000 -0.00000 -0.00095 D99 0.00023 0.00000 0.00000 -0.00000 -0.00000 0.00023 D100 -3.14135 -0.00000 0.00000 -0.00000 -0.00000 -3.14135 D101 3.14042 0.00000 0.00000 0.00000 0.00000 3.14042 D102 -0.00115 -0.00000 0.00000 -0.00000 -0.00000 -0.00115 D103 0.00080 0.00000 0.00000 0.00000 0.00000 0.00080 D104 -3.14114 -0.00000 0.00000 -0.00000 -0.00000 -3.14114 D105 -3.14081 0.00000 0.00000 0.00000 0.00000 -3.14081 D106 0.00044 0.00000 0.00000 0.00000 0.00000 0.00044 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000012 0.000006 NO RMS Displacement 0.000002 0.000004 YES Predicted change in Energy=-1.505962D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.177077 5.356962 7.775486 2 9 0 0.039236 7.367329 1.071622 3 9 0 2.830188 10.167873 4.825000 4 8 0 2.569963 5.935523 5.052581 5 1 0 1.620280 5.753278 5.048675 6 7 0 4.944805 6.169239 1.650251 7 7 0 4.797979 8.215377 2.635298 8 7 0 4.641614 7.222449 3.554108 9 7 0 1.773860 7.737774 8.787030 10 7 0 0.080887 9.098204 16.079154 11 6 0 4.979782 7.523325 1.520149 12 6 0 4.720314 6.019980 2.944842 13 6 0 4.280626 7.531502 4.916622 14 6 0 2.761283 7.335168 5.157443 15 6 0 1.973202 8.100016 4.048429 16 6 0 1.291495 7.382865 3.063455 17 6 0 0.697478 8.073632 2.015938 18 6 0 0.724190 9.467653 1.940310 19 6 0 1.426824 10.158029 2.906411 20 6 0 2.047060 9.487113 3.926031 21 6 0 2.371896 7.854534 6.484028 22 6 0 2.087718 7.135303 7.627240 23 6 0 1.806927 5.512488 9.416761 24 6 0 1.626870 6.853417 9.786948 25 6 0 1.295699 7.314849 11.137721 26 6 0 1.200729 6.420442 12.214222 27 6 0 0.888226 6.873194 13.484866 28 6 0 0.664180 8.241538 13.701723 29 6 0 0.757901 9.145257 12.631256 30 6 0 1.070981 8.681256 11.365649 31 6 0 0.343681 8.712163 15.007655 32 1 0 5.153702 8.020154 0.575518 33 1 0 4.611719 5.090688 3.484718 34 1 0 1.258345 6.300181 3.066980 35 1 0 0.161978 9.958459 1.147144 36 1 0 2.318788 8.932456 6.595678 37 1 0 1.726097 4.633879 10.042348 38 1 0 1.376313 5.359869 12.066741 39 1 0 0.817613 6.176796 14.313044 40 1 0 0.584539 10.202326 12.801376 41 1 0 1.145996 9.371735 10.532845 42 1 0 4.566443 8.563542 5.110797 43 1 0 4.820512 6.868183 5.596907 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.318041 0.000000 3 F 5.681267 5.451633 0.000000 4 O 2.811282 4.929775 4.246445 0.000000 5 H 2.811154 4.574037 4.582855 0.967020 0.000000 6 N 6.770422 5.082798 5.526274 4.155760 4.772293 7 N 6.439037 5.080345 3.532595 4.000630 4.688720 8 N 5.232019 5.231215 3.684013 2.862401 3.677045 9 N 2.618028 7.916670 4.766434 4.222321 4.235222 10 N 9.345684 15.107074 11.634382 11.738116 11.628832 11 C 7.188709 4.963316 4.747254 4.561405 5.183611 12 C 5.499343 5.218888 4.930779 3.012259 3.755990 13 C 4.162529 5.727160 3.010417 2.343502 3.202649 14 C 3.332978 4.909634 2.852978 1.416546 1.953483 15 C 4.632156 3.624697 2.369287 2.459568 2.575311 16 C 5.204976 2.352826 3.636879 2.772346 2.589354 17 C 6.537730 1.350510 4.101844 4.159196 3.928499 18 C 7.284088 2.373845 3.639639 5.056584 4.925596 19 C 6.879027 3.616609 2.377080 4.872614 4.901893 20 C 5.647421 4.083196 1.372905 3.762490 3.922244 21 C 2.818455 5.913781 2.883391 2.402264 2.653383 22 C 1.786746 6.872134 4.195270 2.881129 2.962683 23 C 1.689669 8.729634 6.618455 4.450534 4.378697 24 C 2.566726 8.873645 6.087243 4.913877 4.864316 25 C 3.989332 10.144348 7.095411 6.368298 6.294469 26 C 4.667614 11.242918 8.443873 7.307466 7.208758 27 C 6.046248 12.452051 9.466753 8.649329 8.541629 28 C 6.762390 12.675735 9.338018 9.151906 9.054325 29 C 6.320106 11.717621 8.141115 8.427472 8.351332 30 C 5.016338 10.428705 6.934331 7.045625 6.984193 31 C 8.180647 14.004081 10.582452 10.572113 10.467377 32 H 8.233616 5.179774 5.298066 5.573642 6.134569 33 H 4.940555 5.649223 5.545089 2.709374 3.440014 34 H 4.889148 2.570308 4.529941 2.407474 2.087395 35 H 8.316809 2.595135 4.548606 6.102036 5.918795 36 H 3.767783 6.177472 2.218803 3.380213 3.603929 37 H 2.421754 9.528440 7.685365 5.225339 5.118693 38 H 4.365329 11.256567 8.813255 7.138250 7.033316 39 H 6.727550 13.317600 10.488190 9.427890 9.308714 40 H 7.160537 12.079804 8.286538 9.065944 8.998397 41 H 4.978410 9.734336 6.004152 6.623333 6.587435 42 H 4.805392 6.183968 2.381205 3.300879 4.072017 43 H 3.744028 6.602117 3.930036 2.496220 3.432938 6 7 8 9 10 6 N 0.000000 7 N 2.275644 0.000000 8 N 2.196781 1.361824 0.000000 9 N 7.965476 6.871477 5.989412 0.000000 10 N 15.505798 14.274719 13.460887 7.608679 0.000000 11 C 1.360772 1.324970 2.083716 7.945532 15.441634 12 C 1.322361 2.218472 1.350308 6.764878 14.265690 13 C 3.600843 2.437166 1.443008 4.615894 12.028902 14 C 4.292733 3.359183 2.473668 3.782988 11.383171 15 C 4.278970 3.160635 2.852175 4.756605 12.219476 16 C 4.100819 3.629301 3.389657 5.754819 13.183944 17 C 4.669072 4.149435 4.318181 6.864334 14.113964 18 C 5.364444 4.318212 4.794944 7.139458 14.158293 19 C 5.464849 3.900267 4.401365 6.368653 13.283671 20 C 4.958265 3.294064 3.463920 5.173407 12.317284 21 C 5.729352 4.563858 3.759732 2.382247 9.942932 22 C 6.694820 5.782002 4.808366 1.344095 8.905908 23 C 8.402159 7.889248 6.732765 2.312910 7.760416 24 C 8.813775 7.940841 6.933482 1.342955 6.857186 25 C 10.229393 9.239486 8.289444 2.435827 5.392020 26 C 11.210651 10.388348 9.353101 3.716113 4.833441 27 C 12.530343 11.610372 10.622140 4.858139 3.511808 28 C 12.955931 11.813329 10.946809 5.063534 2.593508 29 C 12.123090 10.821556 10.058580 4.217968 3.514052 30 C 10.756658 9.504030 8.711930 2.834339 4.834383 31 C 14.354687 13.159133 12.323767 6.456859 1.168845 32 H 2.150483 2.099368 3.125790 8.884368 16.348039 33 H 2.153946 3.243438 2.133100 6.570770 13.971702 34 H 3.951488 4.047633 3.540393 5.920423 13.361588 35 H 6.122642 5.171600 5.774631 8.117725 14.956989 36 H 6.244083 4.727070 4.191753 2.554650 9.745358 37 H 9.118371 8.782253 7.569558 3.348473 7.686348 38 H 11.040492 10.431386 9.305714 4.070501 5.634957 39 H 13.318411 12.504753 11.466084 5.821330 3.492354 40 H 12.634290 11.182583 10.528603 4.858340 3.495223 41 H 10.177790 8.777550 8.095774 2.472229 5.654274 42 H 4.225071 2.510562 2.056080 4.689893 11.862163 43 H 4.009995 3.253700 2.080995 4.496127 11.718129 11 12 13 14 15 11 C 0.000000 12 C 2.087372 0.000000 13 C 3.467696 2.523082 0.000000 14 C 4.264628 3.234676 1.550788 0.000000 15 C 3.970427 3.618160 2.530054 1.560762 0.000000 16 C 4.000623 3.691657 3.520117 2.558777 1.396139 17 C 4.345891 4.611243 4.641856 3.830624 2.399831 18 C 4.697553 5.372573 5.025470 4.364308 2.806177 19 C 4.635396 5.288857 4.368498 3.849217 2.416227 20 C 4.271485 4.486651 3.129617 2.580186 1.394445 21 C 5.617015 4.626715 2.490855 1.476885 2.480193 22 C 6.768394 5.486288 3.509027 2.567787 3.708325 23 C 8.744539 7.115554 5.517867 4.730195 5.961706 24 C 8.945991 7.555027 5.587691 4.790750 5.882563 25 C 10.301147 8.973736 6.903535 6.157278 7.164744 26 C 11.395648 9.923168 7.998449 7.284929 8.372447 27 C 12.661673 11.247443 9.238861 8.547967 9.577505 28 C 12.943377 11.708887 9.526848 8.844437 9.742672 29 C 11.996318 10.922211 8.633039 7.946561 8.731232 30 C 10.656144 9.555628 7.294772 6.573500 7.395509 31 C 14.311520 13.111607 10.895983 10.235604 11.096608 32 H 1.081395 3.130850 4.454911 5.214107 4.709891 33 H 3.148448 1.080205 2.849131 3.355564 4.041732 34 H 4.211634 3.475437 3.751201 2.774898 2.171098 35 H 5.411122 6.286634 6.087885 5.451655 3.892531 36 H 5.901485 5.251518 2.937806 2.194459 2.702011 37 H 9.568869 7.826954 6.418326 5.677223 6.928364 38 H 11.353243 9.737922 8.017183 7.318356 8.494587 39 H 13.520168 12.020469 10.105465 9.431050 10.506973 40 H 12.400052 11.478149 9.108441 8.449172 9.108357 41 H 9.967107 9.032597 6.689867 5.970905 6.659519 42 H 3.761071 3.344361 1.088348 2.183960 2.840490 43 H 4.132135 2.786205 1.092821 2.156763 3.467329 16 17 18 19 20 16 C 0.000000 17 C 1.388275 0.000000 18 C 2.435083 1.396326 0.000000 19 C 2.782896 2.381092 1.379734 0.000000 20 C 2.396409 2.732720 2.386095 1.369103 0.000000 21 C 3.618018 4.776558 5.095337 4.358737 3.051914 22 C 4.639331 5.856615 6.296049 5.644455 4.385386 23 C 6.642927 7.909647 8.527190 8.006884 6.782583 24 C 6.752640 7.920940 8.319783 7.635592 6.439198 25 C 8.074554 9.172816 9.463274 8.709496 7.569132 26 C 9.201687 10.343660 10.726876 10.032748 8.877774 27 C 10.441657 11.533159 11.833634 11.089812 9.977315 28 C 10.691286 11.687039 11.825304 10.990602 9.951281 29 C 9.743385 10.669443 10.695859 9.800294 8.806801 30 C 8.406002 9.376877 9.464445 8.594544 7.546527 31 C 12.055260 13.012210 13.094696 12.235352 11.238526 32 H 4.638170 4.683546 4.855768 4.888066 4.798867 33 H 4.056529 5.135811 6.054411 6.012981 5.108893 34 H 1.083198 2.136443 3.404054 3.864862 3.393608 35 H 3.403195 2.143393 1.089075 2.175933 3.390857 36 H 3.991636 4.933583 4.949912 3.988523 2.740164 37 H 7.513372 8.792794 9.487477 9.029252 7.814489 38 H 9.228156 10.432831 10.947317 10.341012 9.151787 39 H 11.323975 12.443120 12.803242 12.096802 10.970860 40 H 10.162492 10.994078 10.886781 9.930847 9.023428 41 H 7.731013 8.626932 8.603417 7.672002 6.668975 42 H 4.038675 4.978660 5.062836 4.154385 2.933248 43 H 4.374614 5.592483 6.075179 5.438655 4.164452 21 22 23 24 25 21 C 0.000000 22 C 1.380212 0.000000 23 C 3.795431 2.432028 0.000000 24 C 3.530805 2.226248 1.402693 0.000000 25 C 4.806904 3.603194 2.543927 1.465327 0.000000 26 C 6.021909 4.726329 3.002939 2.502144 1.402797 27 C 7.223299 5.984920 4.386913 3.771019 2.422846 28 C 7.427059 6.336368 5.207157 4.263698 2.798513 29 C 6.485319 5.554143 4.962907 3.754694 2.422863 30 C 5.119188 4.171262 3.792212 2.478368 1.403395 31 C 8.803489 7.745882 6.605839 5.688348 4.223176 32 H 6.532715 7.740155 9.780433 9.932284 11.266844 33 H 4.653119 5.264174 6.575250 7.192680 8.631995 34 H 3.915639 4.709699 6.421925 6.752766 8.134360 35 H 6.147565 7.326003 9.532003 9.296956 10.396423 36 H 1.084989 2.085011 4.462812 3.871093 4.928846 37 H 4.842657 3.495804 1.081594 2.236386 2.927915 38 H 6.195258 4.833987 2.689073 2.736954 2.165992 39 H 8.156230 6.872545 5.039209 4.647392 3.406817 40 H 6.972493 6.199827 5.911381 4.624762 3.407494 41 H 4.494180 3.785632 4.071396 2.670118 2.149202 42 H 2.684118 3.810043 5.955265 5.782041 6.969993 43 H 2.784886 3.414933 5.050831 5.268397 6.582130 26 27 28 29 30 26 C 0.000000 27 C 1.384622 0.000000 28 C 2.411832 1.403421 0.000000 29 C 2.791887 2.430619 1.404063 0.000000 30 C 2.418304 2.791696 2.411655 1.383863 0.000000 31 C 3.713460 2.448923 1.424663 2.450801 3.714045 32 H 12.395343 13.644086 13.874512 12.881372 11.555631 33 H 9.466116 10.818720 11.397286 10.721502 9.356179 34 H 9.148215 10.440196 10.826803 9.991010 8.635540 35 H 11.665196 12.738354 12.681383 11.528280 10.338055 36 H 6.255263 7.331302 7.328778 6.237777 4.936877 37 H 2.860919 4.191359 5.247275 5.290783 4.308313 38 H 1.085078 2.130601 3.388852 3.876889 3.408279 39 H 2.147369 1.084359 2.158799 3.412292 3.876035 40 H 3.876479 3.412111 2.159087 1.084615 2.147461 41 H 3.397081 3.876027 3.398718 2.145982 1.084413 42 H 8.147365 9.301160 9.441152 8.449892 7.166260 43 H 7.555936 8.813784 9.211365 8.436346 7.115097 31 32 33 34 35 31 C 0.000000 32 H 15.228321 0.000000 33 H 12.810516 4.164008 0.000000 34 H 12.216137 4.933508 3.589219 0.000000 35 H 13.917616 5.385266 6.997116 4.274434 0.000000 36 H 8.643549 6.716499 5.449292 4.528258 5.949036 37 H 6.572500 10.622439 7.178997 7.186871 10.484382 38 H 4.577465 12.385233 9.175589 9.049519 11.910467 39 H 2.671176 14.523059 11.525082 11.255373 13.713925 40 H 2.673250 13.232941 11.364292 10.509006 11.664439 41 H 4.593764 10.818357 8.945094 8.073798 9.455364 42 H 10.761115 4.605313 3.834958 4.499279 6.087335 43 H 10.583216 5.162597 2.768471 4.405927 7.145078 36 37 38 39 40 36 H 0.000000 37 H 5.541532 0.000000 38 H 6.601830 2.178893 0.000000 39 H 8.330962 4.630851 2.454667 0.000000 40 H 6.567410 6.318464 4.961449 4.306315 0.000000 41 H 4.131549 4.798374 4.301273 4.960380 2.480190 42 H 2.718992 6.915924 8.296119 10.219179 8.813976 43 H 3.393727 5.859135 7.483065 9.616249 8.998019 41 42 43 41 H 0.000000 42 H 6.461520 0.000000 43 H 6.643292 1.781880 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): 0.3450499 0.0570237 0.0542927 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2809.4617689940 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 : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ 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-127091.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= 36981363. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2853. Iteration 1 A*A^-1 deviation from orthogonality is 3.02D-15 for 1726 552. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2853. Iteration 1 A^-1*A deviation from orthogonality is 2.36D-15 for 1682 173. Error on total polarization charges = 0.00950 SCF Done: E(RM06L) = -1754.61657232 A.U. after 4 cycles NFock= 4 Conv=0.54D-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 -0.000001273 0.000000170 0.000000520 2 9 0.000001989 -0.000000265 -0.000000705 3 9 0.000001923 -0.000000734 -0.000000296 4 8 -0.000000055 -0.000000591 0.000000474 5 1 -0.000000179 -0.000000143 0.000000184 6 7 0.000001263 -0.000002359 0.000001258 7 7 0.000001581 -0.000002130 0.000000805 8 7 0.000001191 -0.000001796 0.000001032 9 7 -0.000000606 0.000000558 -0.000000105 10 7 -0.000002600 0.000002868 -0.000001061 11 6 0.000002044 -0.000002434 0.000001022 12 6 0.000000557 -0.000001935 0.000001221 13 6 0.000000727 -0.000001380 0.000000763 14 6 0.000000537 -0.000000666 0.000000229 15 6 0.000001254 -0.000000535 -0.000000159 16 6 0.000001270 -0.000000433 -0.000000296 17 6 0.000001971 -0.000000368 -0.000000631 18 6 0.000002614 -0.000000424 -0.000000919 19 6 0.000002579 -0.000000454 -0.000000824 20 6 0.000001948 -0.000000566 -0.000000419 21 6 0.000000273 -0.000000171 0.000000033 22 6 -0.000000498 0.000000155 0.000000079 23 6 -0.000001886 0.000000708 0.000000297 24 6 -0.000001334 0.000000832 -0.000000057 25 6 -0.000001627 0.000001268 -0.000000270 26 6 -0.000002424 0.000001559 -0.000000106 27 6 -0.000002671 0.000001949 -0.000000320 28 6 -0.000002137 0.000002106 -0.000000671 29 6 -0.000001346 0.000001835 -0.000000837 30 6 -0.000001102 0.000001421 -0.000000619 31 6 -0.000002390 0.000002525 -0.000000886 32 1 0.000002461 -0.000002685 0.000000978 33 1 0.000000098 -0.000001833 0.000001402 34 1 0.000000797 -0.000000403 -0.000000057 35 1 0.000003134 -0.000000304 -0.000001214 36 1 0.000000718 -0.000000112 -0.000000225 37 1 -0.000002450 0.000000887 0.000000442 38 1 -0.000002853 0.000001448 0.000000190 39 1 -0.000003287 0.000002163 -0.000000182 40 1 -0.000000929 0.000001955 -0.000001112 41 1 -0.000000491 0.000001222 -0.000000738 42 1 0.000001081 -0.000001437 0.000000659 43 1 0.000000128 -0.000001471 0.000001121 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003287 RMS 0.000001369 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000094 RMS 0.000000020 Search for a local minimum. Step number 29 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 29 DE= -5.91D-12 DEPred=-1.51D-12 R= 3.93D+00 Trust test= 3.93D+00 RLast= 1.19D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 -1 0 -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 ITU= 1 1 1 0 1 0 -1 1 0 Eigenvalues --- 0.00233 0.00515 0.00645 0.00954 0.01140 Eigenvalues --- 0.01251 0.01518 0.01581 0.01673 0.01800 Eigenvalues --- 0.01810 0.01830 0.01992 0.02040 0.02047 Eigenvalues --- 0.02069 0.02119 0.02127 0.02131 0.02170 Eigenvalues --- 0.02172 0.02193 0.02206 0.02212 0.02245 Eigenvalues --- 0.02271 0.02288 0.02381 0.02447 0.02460 Eigenvalues --- 0.02474 0.03301 0.03697 0.04593 0.05275 Eigenvalues --- 0.05537 0.06402 0.06592 0.07120 0.07462 Eigenvalues --- 0.08528 0.08581 0.09227 0.12697 0.13464 Eigenvalues --- 0.15192 0.15546 0.15868 0.15985 0.15997 Eigenvalues --- 0.16003 0.16008 0.16027 0.16037 0.16170 Eigenvalues --- 0.16403 0.17591 0.20346 0.21350 0.22097 Eigenvalues --- 0.22935 0.23223 0.23385 0.23629 0.23894 Eigenvalues --- 0.24040 0.24266 0.24738 0.24890 0.24979 Eigenvalues --- 0.25018 0.25168 0.25778 0.26087 0.26233 Eigenvalues --- 0.26741 0.30721 0.32220 0.33841 0.34132 Eigenvalues --- 0.34276 0.34633 0.34860 0.35027 0.35106 Eigenvalues --- 0.35145 0.35188 0.35284 0.35502 0.35664 Eigenvalues --- 0.35847 0.36365 0.36828 0.37840 0.39695 Eigenvalues --- 0.40338 0.41406 0.41617 0.41884 0.42331 Eigenvalues --- 0.43367 0.43960 0.44418 0.45021 0.45390 Eigenvalues --- 0.45807 0.46455 0.46704 0.46857 0.48838 Eigenvalues --- 0.48993 0.50934 0.51169 0.51535 0.52351 Eigenvalues --- 0.53141 0.54438 0.54695 0.55427 0.56456 Eigenvalues --- 0.58956 0.65748 1.22441 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 29 28 27 26 25 24 23 22 21 20 RFO step: Lambda=-6.27472012D-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= 2.32871830D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000147 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 3.37646 0.00000 0.00000 -0.00000 -0.00000 3.37646 R2 3.19301 -0.00000 0.00000 -0.00000 -0.00000 3.19301 R3 2.55209 -0.00000 0.00000 -0.00000 -0.00000 2.55209 R4 2.59441 0.00000 0.00000 0.00000 0.00000 2.59441 R5 1.82740 0.00000 0.00000 0.00000 0.00000 1.82740 R6 2.67688 0.00000 0.00000 0.00000 0.00000 2.67688 R7 2.57149 -0.00000 0.00000 -0.00000 -0.00000 2.57149 R8 2.49890 0.00000 0.00000 0.00000 0.00000 2.49890 R9 2.57347 -0.00000 0.00000 -0.00000 -0.00000 2.57347 R10 2.50383 0.00000 0.00000 0.00000 0.00000 2.50383 R11 2.55171 -0.00000 0.00000 0.00000 0.00000 2.55171 R12 2.72689 -0.00000 0.00000 -0.00000 -0.00000 2.72689 R13 2.53997 0.00000 0.00000 0.00000 0.00000 2.53997 R14 2.53782 -0.00000 0.00000 -0.00000 -0.00000 2.53782 R15 2.20880 0.00000 0.00000 -0.00000 -0.00000 2.20880 R16 2.04354 -0.00000 0.00000 0.00000 0.00000 2.04354 R17 2.04129 0.00000 0.00000 0.00000 0.00000 2.04129 R18 2.93056 -0.00000 0.00000 -0.00000 -0.00000 2.93056 R19 2.05668 0.00000 0.00000 0.00000 0.00000 2.05668 R20 2.06513 0.00000 0.00000 0.00000 0.00000 2.06513 R21 2.94941 0.00000 0.00000 0.00000 0.00000 2.94941 R22 2.79091 0.00000 0.00000 0.00000 0.00000 2.79091 R23 2.63832 0.00000 0.00000 0.00000 0.00000 2.63832 R24 2.63512 0.00000 0.00000 0.00000 0.00000 2.63512 R25 2.62346 -0.00000 0.00000 -0.00000 -0.00000 2.62346 R26 2.04695 0.00000 0.00000 0.00000 0.00000 2.04695 R27 2.63867 0.00000 0.00000 -0.00000 -0.00000 2.63867 R28 2.60732 0.00000 0.00000 0.00000 0.00000 2.60732 R29 2.05805 0.00000 0.00000 0.00000 0.00000 2.05805 R30 2.58723 0.00000 0.00000 0.00000 0.00000 2.58723 R31 2.60822 0.00000 0.00000 0.00000 0.00000 2.60822 R32 2.05033 0.00000 0.00000 0.00000 0.00000 2.05033 R33 2.65071 -0.00000 0.00000 -0.00000 -0.00000 2.65071 R34 2.04392 -0.00000 0.00000 -0.00000 -0.00000 2.04392 R35 2.76907 -0.00000 0.00000 -0.00000 -0.00000 2.76907 R36 2.65090 -0.00000 0.00000 -0.00000 -0.00000 2.65090 R37 2.65203 -0.00000 0.00000 -0.00000 -0.00000 2.65203 R38 2.61656 -0.00000 0.00000 -0.00000 -0.00000 2.61656 R39 2.05050 -0.00000 0.00000 -0.00000 -0.00000 2.05050 R40 2.65208 0.00000 0.00000 0.00000 0.00000 2.65208 R41 2.04914 0.00000 0.00000 0.00000 0.00000 2.04914 R42 2.65329 0.00000 0.00000 0.00000 0.00000 2.65329 R43 2.69222 0.00000 0.00000 0.00000 0.00000 2.69222 R44 2.61512 -0.00000 0.00000 -0.00000 -0.00000 2.61512 R45 2.04962 0.00000 0.00000 0.00000 0.00000 2.04962 R46 2.04924 0.00000 0.00000 0.00000 0.00000 2.04924 A1 1.54882 -0.00000 0.00000 -0.00000 -0.00000 1.54882 A2 1.89563 -0.00000 0.00000 -0.00000 -0.00000 1.89563 A3 1.78266 -0.00000 0.00000 -0.00000 -0.00000 1.78266 A4 1.77499 0.00000 0.00000 0.00000 0.00000 1.77499 A5 1.91577 -0.00000 0.00000 -0.00000 -0.00000 1.91577 A6 2.10554 0.00000 0.00000 0.00000 0.00000 2.10554 A7 2.25408 -0.00000 0.00000 -0.00000 -0.00000 2.25408 A8 1.95288 -0.00000 0.00000 -0.00000 -0.00000 1.95288 A9 2.02167 -0.00000 0.00000 -0.00000 -0.00000 2.02167 A10 2.14698 -0.00000 0.00000 -0.00000 -0.00000 2.14698 A11 2.11449 0.00000 0.00000 0.00000 0.00000 2.11449 A12 1.92955 0.00000 0.00000 0.00000 0.00000 1.92955 A13 2.21864 -0.00000 0.00000 -0.00000 -0.00000 2.21864 A14 2.13499 -0.00000 0.00000 -0.00000 -0.00000 2.13499 A15 1.94400 -0.00000 0.00000 -0.00000 -0.00000 1.94400 A16 1.88163 0.00000 0.00000 0.00000 0.00000 1.88163 A17 1.91154 0.00000 0.00000 0.00000 0.00000 1.91154 A18 1.92798 0.00000 0.00000 -0.00000 -0.00000 1.92798 A19 1.88651 0.00000 0.00000 -0.00000 -0.00000 1.88651 A20 1.91216 -0.00000 0.00000 0.00000 0.00000 1.91216 A21 1.81926 -0.00000 0.00000 0.00000 0.00000 1.81926 A22 1.94271 0.00000 0.00000 0.00000 0.00000 1.94271 A23 1.95881 0.00000 0.00000 0.00000 0.00000 1.95881 A24 1.89897 -0.00000 0.00000 -0.00000 -0.00000 1.89897 A25 1.93186 0.00000 0.00000 0.00000 0.00000 1.93186 A26 1.91005 0.00000 0.00000 -0.00000 -0.00000 1.91005 A27 2.08993 0.00000 0.00000 0.00000 0.00000 2.08993 A28 2.12127 -0.00000 0.00000 -0.00000 -0.00000 2.12127 A29 2.06564 0.00000 0.00000 0.00000 0.00000 2.06564 A30 2.07793 -0.00000 0.00000 -0.00000 -0.00000 2.07793 A31 2.12477 0.00000 0.00000 0.00000 0.00000 2.12477 A32 2.07910 0.00000 0.00000 0.00000 0.00000 2.07910 A33 2.06681 -0.00000 0.00000 -0.00000 -0.00000 2.06681 A34 2.08700 -0.00000 0.00000 -0.00000 -0.00000 2.08700 A35 2.12873 0.00000 0.00000 0.00000 0.00000 2.12873 A36 2.06163 0.00000 0.00000 0.00000 0.00000 2.06163 A37 2.07087 -0.00000 0.00000 -0.00000 -0.00000 2.07087 A38 2.14999 -0.00000 0.00000 -0.00000 -0.00000 2.14999 A39 2.10246 -0.00000 0.00000 -0.00000 -0.00000 2.10246 A40 2.05554 -0.00000 0.00000 -0.00000 -0.00000 2.05554 A41 2.09795 0.00000 0.00000 -0.00000 -0.00000 2.09795 A42 2.12802 -0.00000 0.00000 0.00000 0.00000 2.12802 A43 2.23322 0.00000 0.00000 0.00000 0.00000 2.23322 A44 2.04284 -0.00000 0.00000 -0.00000 -0.00000 2.04284 A45 2.00688 -0.00000 0.00000 0.00000 0.00000 2.00688 A46 1.96732 -0.00000 0.00000 -0.00000 -0.00000 1.96732 A47 2.18594 0.00000 0.00000 0.00000 0.00000 2.18594 A48 2.12847 -0.00000 0.00000 -0.00000 -0.00000 2.12847 A49 1.95246 0.00000 0.00000 0.00000 0.00000 1.95246 A50 2.09836 -0.00000 0.00000 -0.00000 -0.00000 2.09836 A51 2.23232 -0.00000 0.00000 -0.00000 -0.00000 2.23232 A52 2.00311 0.00000 0.00000 0.00000 0.00000 2.00311 A53 2.09871 -0.00000 0.00000 -0.00000 -0.00000 2.09871 A54 2.18136 0.00000 0.00000 0.00000 0.00000 2.18136 A55 2.11991 0.00000 0.00000 0.00000 0.00000 2.11991 A56 2.08576 -0.00000 0.00000 -0.00000 -0.00000 2.08576 A57 2.07751 0.00000 0.00000 -0.00000 -0.00000 2.07751 A58 2.10717 0.00000 0.00000 0.00000 0.00000 2.10717 A59 2.10358 0.00000 0.00000 0.00000 0.00000 2.10358 A60 2.07242 -0.00000 0.00000 -0.00000 -0.00000 2.07242 A61 2.09053 0.00000 0.00000 0.00000 0.00000 2.09053 A62 2.10085 0.00000 0.00000 0.00000 0.00000 2.10085 A63 2.09181 -0.00000 0.00000 -0.00000 -0.00000 2.09181 A64 2.09335 -0.00000 0.00000 -0.00000 -0.00000 2.09335 A65 2.09398 0.00000 0.00000 0.00000 0.00000 2.09398 A66 2.09585 0.00000 0.00000 0.00000 0.00000 2.09585 A67 2.09041 -0.00000 0.00000 -0.00000 -0.00000 2.09041 A68 2.09099 -0.00000 0.00000 -0.00000 -0.00000 2.09099 A69 2.10178 0.00000 0.00000 0.00000 0.00000 2.10178 A70 2.10740 0.00000 0.00000 0.00000 0.00000 2.10740 A71 2.07618 0.00000 0.00000 -0.00000 -0.00000 2.07618 A72 2.09961 -0.00000 0.00000 -0.00000 -0.00000 2.09961 A73 3.14150 -0.00000 0.00000 -0.00000 -0.00000 3.14150 A74 3.14175 -0.00000 0.00000 -0.00000 -0.00000 3.14175 D1 -0.01458 0.00000 0.00000 0.00000 0.00000 -0.01458 D2 3.06972 0.00000 0.00000 0.00000 0.00000 3.06972 D3 0.00532 -0.00000 0.00000 -0.00000 -0.00000 0.00532 D4 3.13743 -0.00000 0.00000 -0.00000 -0.00000 3.13743 D5 -2.98186 0.00000 0.00000 0.00000 0.00000 -2.98186 D6 -0.93769 -0.00000 0.00000 0.00000 0.00000 -0.93769 D7 1.20989 0.00000 0.00000 0.00000 0.00000 1.20989 D8 0.00328 -0.00000 0.00000 -0.00000 -0.00000 0.00327 D9 3.13451 0.00000 0.00000 0.00000 0.00000 3.13451 D10 -0.01181 -0.00000 0.00000 -0.00000 -0.00000 -0.01181 D11 3.13365 0.00000 0.00000 0.00000 0.00000 3.13366 D12 -0.01333 -0.00000 0.00000 -0.00000 -0.00000 -0.01333 D13 -3.03283 -0.00000 0.00000 -0.00000 -0.00000 -3.03284 D14 0.00623 0.00000 0.00000 0.00000 0.00000 0.00623 D15 -3.12521 0.00000 0.00000 0.00000 0.00000 -3.12521 D16 0.01672 0.00000 0.00000 0.00000 0.00000 0.01673 D17 -3.12852 0.00000 0.00000 0.00000 0.00000 -3.12852 D18 3.02279 0.00000 0.00000 0.00000 0.00000 3.02279 D19 -0.12246 -0.00000 0.00000 -0.00000 -0.00000 -0.12246 D20 1.72589 -0.00000 0.00000 -0.00000 -0.00000 1.72589 D21 -0.39196 -0.00000 0.00000 -0.00000 -0.00000 -0.39196 D22 -2.47138 -0.00000 0.00000 -0.00000 -0.00000 -2.47138 D23 -1.26737 0.00000 0.00000 0.00000 0.00000 -1.26737 D24 2.89796 0.00000 0.00000 0.00000 0.00000 2.89796 D25 0.81854 0.00000 0.00000 0.00000 0.00000 0.81854 D26 0.01999 -0.00000 0.00000 -0.00000 -0.00000 0.01999 D27 -3.06647 -0.00000 0.00000 -0.00000 -0.00000 -3.06647 D28 -0.01623 -0.00000 0.00000 -0.00000 -0.00000 -0.01623 D29 3.13144 0.00000 0.00000 -0.00000 -0.00000 3.13144 D30 1.18768 -0.00000 0.00000 -0.00000 -0.00000 1.18768 D31 -0.88655 -0.00000 0.00000 -0.00000 -0.00000 -0.88655 D32 -2.98598 -0.00000 0.00000 -0.00000 -0.00000 -2.98598 D33 -3.00489 -0.00000 0.00000 -0.00000 -0.00000 -3.00489 D34 1.20406 -0.00000 0.00000 -0.00000 -0.00000 1.20406 D35 -0.89536 -0.00000 0.00000 -0.00000 -0.00000 -0.89537 D36 -0.91303 -0.00000 0.00000 -0.00000 -0.00000 -0.91303 D37 -2.98726 -0.00000 0.00000 -0.00000 -0.00000 -2.98726 D38 1.19650 0.00000 0.00000 -0.00000 -0.00000 1.19650 D39 -0.08447 0.00000 0.00000 0.00000 0.00000 -0.08447 D40 -3.10326 0.00000 0.00000 0.00000 0.00000 -3.10326 D41 1.91060 -0.00000 0.00000 -0.00000 -0.00000 1.91060 D42 -1.10819 0.00000 0.00000 0.00000 0.00000 -1.10819 D43 -2.25973 -0.00000 0.00000 -0.00000 -0.00000 -2.25973 D44 1.00466 -0.00000 0.00000 0.00000 0.00000 1.00466 D45 0.20857 0.00000 0.00000 -0.00000 -0.00000 0.20857 D46 -2.95815 0.00000 0.00000 -0.00000 -0.00000 -2.95815 D47 -1.81597 -0.00000 0.00000 -0.00000 -0.00000 -1.81597 D48 1.30050 -0.00000 0.00000 -0.00000 -0.00000 1.30050 D49 2.37443 0.00000 0.00000 -0.00000 -0.00000 2.37443 D50 -0.79229 0.00000 0.00000 0.00000 0.00000 -0.79229 D51 -3.04027 0.00000 0.00000 0.00000 0.00000 -3.04027 D52 0.04423 0.00000 0.00000 -0.00000 -0.00000 0.04423 D53 -0.01759 -0.00000 0.00000 -0.00000 -0.00000 -0.01759 D54 3.06691 -0.00000 0.00000 -0.00000 -0.00000 3.06691 D55 -0.01044 0.00000 0.00000 -0.00000 -0.00000 -0.01044 D56 3.06893 0.00000 0.00000 -0.00000 -0.00000 3.06893 D57 -3.03089 0.00000 0.00000 0.00000 0.00000 -3.03089 D58 0.04849 0.00000 0.00000 0.00000 0.00000 0.04849 D59 -3.13947 0.00000 0.00000 0.00000 0.00000 -3.13947 D60 -0.03676 0.00000 0.00000 0.00000 0.00000 -0.03676 D61 0.05770 0.00000 0.00000 0.00000 0.00000 0.05770 D62 -3.12278 0.00000 0.00000 0.00000 0.00000 -3.12278 D63 -3.12033 0.00000 0.00000 -0.00000 -0.00000 -3.12033 D64 0.06007 -0.00000 0.00000 -0.00000 -0.00000 0.06007 D65 0.06058 0.00000 0.00000 0.00000 0.00000 0.06058 D66 -3.04220 -0.00000 0.00000 -0.00000 -0.00000 -3.04220 D67 -0.02955 -0.00000 0.00000 -0.00000 -0.00000 -0.02955 D68 3.07135 0.00000 0.00000 0.00000 0.00000 3.07135 D69 3.05330 -0.00000 0.00000 -0.00000 -0.00000 3.05330 D70 -0.02460 -0.00000 0.00000 -0.00000 -0.00000 -0.02460 D71 0.03433 0.00000 0.00000 0.00000 0.00000 0.03433 D72 3.11363 -0.00000 0.00000 0.00000 0.00000 3.11363 D73 -3.08258 0.00000 0.00000 0.00000 0.00000 -3.08258 D74 -0.00327 -0.00000 0.00000 -0.00000 -0.00000 -0.00327 D75 0.00488 0.00000 0.00000 0.00000 0.00000 0.00488 D76 3.14007 0.00000 0.00000 0.00000 0.00000 3.14007 D77 -3.12632 -0.00000 0.00000 -0.00000 -0.00000 -3.12632 D78 0.00887 -0.00000 0.00000 -0.00000 -0.00000 0.00887 D79 -3.08629 -0.00000 0.00000 -0.00000 -0.00000 -3.08629 D80 0.05239 -0.00000 0.00000 -0.00000 -0.00000 0.05239 D81 0.06204 0.00000 0.00000 0.00000 0.00000 0.06204 D82 -3.08247 0.00000 0.00000 0.00000 0.00000 -3.08247 D83 3.14035 -0.00000 0.00000 -0.00000 -0.00000 3.14035 D84 0.00437 -0.00000 0.00000 -0.00000 -0.00000 0.00437 D85 0.00165 -0.00000 0.00000 0.00000 0.00000 0.00165 D86 -3.13433 -0.00000 0.00000 0.00000 0.00000 -3.13433 D87 -3.14048 0.00000 0.00000 0.00000 0.00000 -3.14048 D88 0.00145 -0.00000 0.00000 -0.00000 -0.00000 0.00145 D89 -0.00173 0.00000 0.00000 -0.00000 -0.00000 -0.00173 D90 3.14021 -0.00000 0.00000 -0.00000 -0.00000 3.14021 D91 -0.00065 -0.00000 0.00000 -0.00000 -0.00000 -0.00065 D92 -3.14019 -0.00000 0.00000 -0.00000 -0.00000 -3.14019 D93 3.13543 0.00000 0.00000 -0.00000 -0.00000 3.13543 D94 -0.00411 0.00000 0.00000 -0.00000 -0.00000 -0.00411 D95 -0.00030 0.00000 0.00000 -0.00000 -0.00000 -0.00030 D96 -3.14050 0.00000 0.00000 0.00000 0.00000 -3.14050 D97 3.13925 0.00000 0.00000 -0.00000 -0.00000 3.13925 D98 -0.00095 0.00000 0.00000 0.00000 0.00000 -0.00095 D99 0.00023 -0.00000 0.00000 0.00000 0.00000 0.00023 D100 -3.14135 0.00000 0.00000 0.00000 0.00000 -3.14135 D101 3.14042 -0.00000 0.00000 -0.00000 -0.00000 3.14042 D102 -0.00115 0.00000 0.00000 0.00000 0.00000 -0.00115 D103 0.00080 0.00000 0.00000 0.00000 0.00000 0.00080 D104 -3.14114 0.00000 0.00000 0.00000 0.00000 -3.14114 D105 -3.14081 -0.00000 0.00000 -0.00000 -0.00000 -3.14081 D106 0.00044 0.00000 0.00000 -0.00000 -0.00000 0.00044 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000010 0.000006 NO RMS Displacement 0.000001 0.000004 YES Predicted change in Energy=-7.489463D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.177078 5.356962 7.775486 2 9 0 0.039236 7.367330 1.071622 3 9 0 2.830188 10.167874 4.825000 4 8 0 2.569964 5.935524 5.052580 5 1 0 1.620281 5.753278 5.048675 6 7 0 4.944807 6.169235 1.650253 7 7 0 4.797977 8.215375 2.635296 8 7 0 4.641614 7.222449 3.554108 9 7 0 1.773860 7.737774 8.787030 10 7 0 0.080887 9.098203 16.079154 11 6 0 4.979782 7.523322 1.520148 12 6 0 4.720314 6.019978 2.944844 13 6 0 4.280626 7.531504 4.916622 14 6 0 2.761284 7.335168 5.157443 15 6 0 1.973202 8.100016 4.048429 16 6 0 1.291495 7.382866 3.063455 17 6 0 0.697478 8.073633 2.015938 18 6 0 0.724190 9.467653 1.940310 19 6 0 1.426824 10.158030 2.906412 20 6 0 2.047060 9.487114 3.926031 21 6 0 2.371897 7.854535 6.484028 22 6 0 2.087718 7.135304 7.627240 23 6 0 1.806927 5.512488 9.416761 24 6 0 1.626870 6.853417 9.786948 25 6 0 1.295699 7.314849 11.137721 26 6 0 1.200729 6.420441 12.214222 27 6 0 0.888226 6.873193 13.484866 28 6 0 0.664179 8.241537 13.701723 29 6 0 0.757901 9.145256 12.631256 30 6 0 1.070981 8.681256 11.365650 31 6 0 0.343681 8.712162 15.007655 32 1 0 5.153702 8.020149 0.575517 33 1 0 4.611720 5.090687 3.484721 34 1 0 1.258346 6.300182 3.066979 35 1 0 0.161977 9.958460 1.147145 36 1 0 2.318788 8.932456 6.595678 37 1 0 1.726098 4.633879 10.042348 38 1 0 1.376313 5.359869 12.066740 39 1 0 0.817613 6.176795 14.313043 40 1 0 0.584539 10.202325 12.801376 41 1 0 1.145996 9.371735 10.532845 42 1 0 4.566442 8.563545 5.110795 43 1 0 4.820513 6.868186 5.596908 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.318042 0.000000 3 F 5.681267 5.451633 0.000000 4 O 2.811283 4.929775 4.246445 0.000000 5 H 2.811155 4.574036 4.582855 0.967020 0.000000 6 N 6.770420 5.082801 5.526277 4.155758 4.772291 7 N 6.439036 5.080341 3.532597 4.000628 4.688717 8 N 5.232018 5.231215 3.684014 2.862399 3.677044 9 N 2.618028 7.916670 4.766434 4.222322 4.235223 10 N 9.345684 15.107073 11.634382 11.738116 11.628832 11 C 7.188707 4.963316 4.747258 4.561403 5.183609 12 C 5.499340 5.218889 4.930781 3.012257 3.755987 13 C 4.162530 5.727160 3.010417 2.343502 3.202649 14 C 3.332978 4.909634 2.852978 1.416546 1.953483 15 C 4.632156 3.624697 2.369287 2.459568 2.575311 16 C 5.204977 2.352826 3.636879 2.772346 2.589354 17 C 6.537730 1.350510 4.101844 4.159196 3.928499 18 C 7.284089 2.373845 3.639639 5.056585 4.925596 19 C 6.879028 3.616609 2.377080 4.872614 4.901893 20 C 5.647421 4.083196 1.372905 3.762491 3.922244 21 C 2.818455 5.913781 2.883391 2.402264 2.653384 22 C 1.786746 6.872135 4.195270 2.881129 2.962683 23 C 1.689669 8.729634 6.618455 4.450534 4.378698 24 C 2.566726 8.873645 6.087243 4.913877 4.864317 25 C 3.989332 10.144348 7.095411 6.368298 6.294469 26 C 4.667614 11.242917 8.443873 7.307466 7.208759 27 C 6.046248 12.452051 9.466753 8.649330 8.541630 28 C 6.762390 12.675734 9.338018 9.151906 9.054326 29 C 6.320106 11.717620 8.141115 8.427472 8.351333 30 C 5.016338 10.428705 6.934330 7.045625 6.984193 31 C 8.180647 14.004081 10.582452 10.572113 10.467378 32 H 8.233615 5.179774 5.298070 5.573640 6.134567 33 H 4.940551 5.649226 5.545090 2.709372 3.440012 34 H 4.889148 2.570308 4.529941 2.407474 2.087395 35 H 8.316810 2.595135 4.548607 6.102036 5.918795 36 H 3.767783 6.177472 2.218803 3.380213 3.603929 37 H 2.421754 9.528440 7.685365 5.225339 5.118693 38 H 4.365329 11.256567 8.813255 7.138251 7.033316 39 H 6.727550 13.317600 10.488190 9.427891 9.308715 40 H 7.160537 12.079804 8.286537 9.065944 8.998398 41 H 4.978410 9.734336 6.004152 6.623333 6.587435 42 H 4.805394 6.183967 2.381203 3.300879 4.072017 43 H 3.744028 6.602118 3.930035 2.496221 3.432938 6 7 8 9 10 6 N 0.000000 7 N 2.275644 0.000000 8 N 2.196781 1.361824 0.000000 9 N 7.965475 6.871478 5.989411 0.000000 10 N 15.505797 14.274720 13.460887 7.608679 0.000000 11 C 1.360772 1.324970 2.083716 7.945533 15.441635 12 C 1.322361 2.218472 1.350308 6.764876 14.265688 13 C 3.600844 2.437166 1.443008 4.615894 12.028902 14 C 4.292733 3.359182 2.473668 3.782988 11.383171 15 C 4.278972 3.160633 2.852175 4.756605 12.219475 16 C 4.100820 3.629298 3.389657 5.754819 13.183944 17 C 4.669075 4.149432 4.318182 6.864334 14.113964 18 C 5.364448 4.318211 4.794945 7.139458 14.158292 19 C 5.464853 3.900267 4.401366 6.368653 13.283671 20 C 4.958268 3.294064 3.463921 5.173407 12.317284 21 C 5.729352 4.563858 3.759732 2.382247 9.942932 22 C 6.694820 5.782003 4.808366 1.344095 8.905908 23 C 8.402157 7.889248 6.732765 2.312910 7.760416 24 C 8.813773 7.940841 6.933481 1.342955 6.857185 25 C 10.229392 9.239487 8.289444 2.435827 5.392020 26 C 11.210649 10.388349 9.353101 3.716112 4.833441 27 C 12.530342 11.610373 10.622140 4.858139 3.511808 28 C 12.955930 11.813330 10.946809 5.063534 2.593508 29 C 12.123090 10.821557 10.058580 4.217968 3.514052 30 C 10.756658 9.504031 8.711930 2.834339 4.834383 31 C 14.354687 13.159134 12.323767 6.456859 1.168845 32 H 2.150483 2.099368 3.125790 8.884369 16.348041 33 H 2.153946 3.243438 2.133100 6.570768 13.971699 34 H 3.951488 4.047629 3.540392 5.920423 13.361588 35 H 6.122646 5.171598 5.774632 8.117725 14.956989 36 H 6.244084 4.727071 4.191753 2.554650 9.745358 37 H 9.118369 8.782253 7.569557 3.348473 7.686348 38 H 11.040490 10.431387 9.305714 4.070501 5.634957 39 H 13.318410 12.504754 11.466084 5.821330 3.492354 40 H 12.634290 11.182585 10.528604 4.858340 3.495223 41 H 10.177790 8.777551 8.095774 2.472228 5.654274 42 H 4.225071 2.510563 2.056080 4.689895 11.862165 43 H 4.009995 3.253701 2.080995 4.496127 11.718128 11 12 13 14 15 11 C 0.000000 12 C 2.087372 0.000000 13 C 3.467696 2.523082 0.000000 14 C 4.264628 3.234675 1.550788 0.000000 15 C 3.970429 3.618160 2.530053 1.560762 0.000000 16 C 4.000623 3.691658 3.520117 2.558777 1.396139 17 C 4.345892 4.611245 4.641855 3.830624 2.399831 18 C 4.697555 5.372575 5.025469 4.364308 2.806177 19 C 4.635400 5.288859 4.368497 3.849217 2.416227 20 C 4.271488 4.486652 3.129616 2.580186 1.394445 21 C 5.617016 4.626714 2.490855 1.476885 2.480193 22 C 6.768394 5.486287 3.509027 2.567787 3.708325 23 C 8.744538 7.115552 5.517868 4.730195 5.961706 24 C 8.945991 7.555025 5.587692 4.790750 5.882563 25 C 10.301147 8.973734 6.903535 6.157278 7.164744 26 C 11.395648 9.923166 7.998450 7.284929 8.372447 27 C 12.661673 11.247441 9.238861 8.547967 9.577505 28 C 12.943378 11.708886 9.526849 8.844437 9.742672 29 C 11.996319 10.922210 8.633040 7.946561 8.731231 30 C 10.656145 9.555626 7.294773 6.573500 7.395509 31 C 14.311521 13.111605 10.895983 10.235604 11.096608 32 H 1.081395 3.130850 4.454911 5.214108 4.709892 33 H 3.148448 1.080205 2.849131 3.355564 4.041733 34 H 4.211632 3.475436 3.751201 2.774898 2.171098 35 H 5.411125 6.286636 6.087884 5.451655 3.892531 36 H 5.901487 5.251518 2.937806 2.194459 2.702011 37 H 9.568867 7.826951 6.418326 5.677224 6.928364 38 H 11.353243 9.737920 8.017183 7.318356 8.494587 39 H 13.520168 12.020467 10.105466 9.431050 10.506973 40 H 12.400053 11.478148 9.108441 8.449172 9.108357 41 H 9.967109 9.032596 6.689867 5.970905 6.659519 42 H 3.761072 3.344361 1.088348 2.183960 2.840489 43 H 4.132135 2.786205 1.092821 2.156763 3.467329 16 17 18 19 20 16 C 0.000000 17 C 1.388275 0.000000 18 C 2.435083 1.396326 0.000000 19 C 2.782897 2.381093 1.379734 0.000000 20 C 2.396409 2.732720 2.386095 1.369104 0.000000 21 C 3.618018 4.776558 5.095337 4.358737 3.051914 22 C 4.639331 5.856615 6.296049 5.644455 4.385386 23 C 6.642927 7.909647 8.527190 8.006884 6.782583 24 C 6.752640 7.920940 8.319783 7.635592 6.439198 25 C 8.074554 9.172816 9.463274 8.709496 7.569132 26 C 9.201687 10.343660 10.726876 10.032748 8.877774 27 C 10.441657 11.533159 11.833634 11.089812 9.977314 28 C 10.691286 11.687039 11.825303 10.990602 9.951280 29 C 9.743385 10.669443 10.695859 9.800294 8.806801 30 C 8.406002 9.376877 9.464444 8.594544 7.546527 31 C 12.055260 13.012210 13.094696 12.235352 11.238525 32 H 4.638169 4.683547 4.855771 4.888070 4.798871 33 H 4.056531 5.135813 6.054414 6.012983 5.108894 34 H 1.083198 2.136443 3.404054 3.864863 3.393609 35 H 3.403195 2.143393 1.089075 2.175933 3.390857 36 H 3.991636 4.933583 4.949912 3.988523 2.740164 37 H 7.513372 8.792794 9.487476 9.029252 7.814489 38 H 9.228156 10.432831 10.947317 10.341012 9.151787 39 H 11.323975 12.443120 12.803242 12.096802 10.970860 40 H 10.162492 10.994078 10.886781 9.930847 9.023427 41 H 7.731013 8.626932 8.603417 7.672002 6.668975 42 H 4.038674 4.978659 5.062834 4.154383 2.933246 43 H 4.374614 5.592483 6.075179 5.438655 4.164451 21 22 23 24 25 21 C 0.000000 22 C 1.380212 0.000000 23 C 3.795431 2.432028 0.000000 24 C 3.530805 2.226248 1.402693 0.000000 25 C 4.806904 3.603194 2.543926 1.465327 0.000000 26 C 6.021909 4.726329 3.002939 2.502144 1.402797 27 C 7.223299 5.984920 4.386913 3.771019 2.422846 28 C 7.427059 6.336368 5.207157 4.263698 2.798513 29 C 6.485319 5.554143 4.962907 3.754694 2.422863 30 C 5.119187 4.171262 3.792212 2.478368 1.403395 31 C 8.803489 7.745882 6.605839 5.688348 4.223176 32 H 6.532716 7.740156 9.780433 9.932284 11.266845 33 H 4.653117 5.264171 6.575247 7.192677 8.631992 34 H 3.915639 4.709699 6.421926 6.752766 8.134360 35 H 6.147565 7.326003 9.532002 9.296956 10.396423 36 H 1.084989 2.085011 4.462812 3.871093 4.928846 37 H 4.842657 3.495803 1.081594 2.236386 2.927915 38 H 6.195258 4.833987 2.689073 2.736954 2.165992 39 H 8.156230 6.872545 5.039209 4.647392 3.406817 40 H 6.972493 6.199827 5.911381 4.624762 3.407494 41 H 4.494180 3.785632 4.071396 2.670118 2.149202 42 H 2.684119 3.810044 5.955267 5.782043 6.969995 43 H 2.784885 3.414933 5.050831 5.268397 6.582129 26 27 28 29 30 26 C 0.000000 27 C 1.384622 0.000000 28 C 2.411832 1.403421 0.000000 29 C 2.791887 2.430619 1.404063 0.000000 30 C 2.418304 2.791696 2.411655 1.383863 0.000000 31 C 3.713460 2.448923 1.424663 2.450801 3.714045 32 H 12.395343 13.644086 13.874514 12.881374 11.555632 33 H 9.466113 10.818717 11.397283 10.721500 9.356177 34 H 9.148215 10.440196 10.826804 9.991010 8.635540 35 H 11.665195 12.738354 12.681383 11.528280 10.338055 36 H 6.255263 7.331302 7.328778 6.237777 4.936877 37 H 2.860919 4.191359 5.247275 5.290782 4.308313 38 H 1.085078 2.130601 3.388852 3.876889 3.408279 39 H 2.147369 1.084359 2.158799 3.412292 3.876035 40 H 3.876479 3.412111 2.159087 1.084615 2.147461 41 H 3.397081 3.876027 3.398718 2.145982 1.084413 42 H 8.147367 9.301162 9.441154 8.449894 7.166261 43 H 7.555935 8.813784 9.211364 8.436345 7.115096 31 32 33 34 35 31 C 0.000000 32 H 15.228323 0.000000 33 H 12.810513 4.164008 0.000000 34 H 12.216137 4.933506 3.589220 0.000000 35 H 13.917616 5.385269 6.997119 4.274434 0.000000 36 H 8.643549 6.716501 5.449291 4.528258 5.949036 37 H 6.572500 10.622438 7.178994 7.186871 10.484382 38 H 4.577465 12.385232 9.175585 9.049520 11.910467 39 H 2.671176 14.523060 11.525079 11.255373 13.713924 40 H 2.673250 13.232943 11.364290 10.509006 11.664439 41 H 4.593764 10.818359 8.945092 8.073798 9.455364 42 H 10.761117 4.605313 3.834958 4.499278 6.087333 43 H 10.583215 5.162597 2.768471 4.405928 7.145078 36 37 38 39 40 36 H 0.000000 37 H 5.541532 0.000000 38 H 6.601830 2.178893 0.000000 39 H 8.330962 4.630851 2.454667 0.000000 40 H 6.567410 6.318464 4.961449 4.306315 0.000000 41 H 4.131549 4.798374 4.301273 4.960380 2.480190 42 H 2.718993 6.915926 8.296121 10.219181 8.813977 43 H 3.393726 5.859136 7.483065 9.616249 8.998017 41 42 43 41 H 0.000000 42 H 6.461521 0.000000 43 H 6.643291 1.781880 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): 0.3450498 0.0570237 0.0542927 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2809.4617560070 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 : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ 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-127091.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= 36981363. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 2484. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 1905 40. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 3063. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 2490 1729. Error on total polarization charges = 0.00950 SCF Done: E(RM06L) = -1754.61657232 A.U. after 4 cycles NFock= 4 Conv=0.51D-08 -V/T= 2.0065 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000001347 0.000000178 0.000000435 2 9 0.000001992 -0.000000265 -0.000000714 3 9 0.000001888 -0.000000755 -0.000000328 4 8 -0.000000095 -0.000000569 0.000000507 5 1 -0.000000155 -0.000000146 0.000000198 6 7 0.000001223 -0.000002375 0.000001321 7 7 0.000001974 -0.000002058 0.000000813 8 7 0.000000934 -0.000001843 0.000000903 9 7 -0.000000601 0.000000585 -0.000000214 10 7 -0.000002600 0.000002868 -0.000001061 11 6 0.000001795 -0.000002360 0.000001032 12 6 0.000000816 -0.000002027 0.000001270 13 6 0.000000657 -0.000001372 0.000000766 14 6 0.000000495 -0.000000609 0.000000280 15 6 0.000001247 -0.000000501 -0.000000199 16 6 0.000001293 -0.000000398 -0.000000250 17 6 0.000001968 -0.000000362 -0.000000622 18 6 0.000002640 -0.000000367 -0.000000897 19 6 0.000002592 -0.000000589 -0.000000797 20 6 0.000001921 -0.000000553 -0.000000433 21 6 0.000000274 -0.000000190 0.000000002 22 6 -0.000000439 0.000000204 0.000000064 23 6 -0.000001799 0.000000674 0.000000328 24 6 -0.000001380 0.000000851 -0.000000021 25 6 -0.000001644 0.000001289 -0.000000243 26 6 -0.000002426 0.000001545 -0.000000092 27 6 -0.000002679 0.000001963 -0.000000296 28 6 -0.000002136 0.000002106 -0.000000674 29 6 -0.000001344 0.000001838 -0.000000824 30 6 -0.000001102 0.000001434 -0.000000621 31 6 -0.000002389 0.000002520 -0.000000892 32 1 0.000002462 -0.000002679 0.000000979 33 1 0.000000100 -0.000001821 0.000001399 34 1 0.000000791 -0.000000397 -0.000000051 35 1 0.000003131 -0.000000312 -0.000001211 36 1 0.000000717 -0.000000147 -0.000000226 37 1 -0.000002458 0.000000832 0.000000482 38 1 -0.000002849 0.000001432 0.000000184 39 1 -0.000003286 0.000002164 -0.000000186 40 1 -0.000000929 0.000001948 -0.000001116 41 1 -0.000000493 0.000001221 -0.000000740 42 1 0.000001085 -0.000001480 0.000000653 43 1 0.000000158 -0.000001480 0.000001092 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003286 RMS 0.000001369 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000066 RMS 0.000000015 Search for a local minimum. Step number 30 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 30 Trust test= 0.00D+00 RLast= 8.22D-06 DXMaxT set to 5.00D-02 ITU= 0 0 0 0 -1 -1 0 -1 0 0 -1 0 0 0 0 0 0 0 0 0 ITU= 0 1 1 1 0 1 0 -1 1 0 Eigenvalues --- 0.00233 0.00515 0.00643 0.00954 0.01140 Eigenvalues --- 0.01251 0.01518 0.01581 0.01670 0.01800 Eigenvalues --- 0.01810 0.01829 0.01992 0.02040 0.02047 Eigenvalues --- 0.02070 0.02119 0.02127 0.02131 0.02170 Eigenvalues --- 0.02172 0.02193 0.02206 0.02212 0.02246 Eigenvalues --- 0.02272 0.02288 0.02381 0.02446 0.02460 Eigenvalues --- 0.02474 0.03302 0.03698 0.04599 0.05280 Eigenvalues --- 0.05537 0.06395 0.06588 0.07128 0.07457 Eigenvalues --- 0.08528 0.08580 0.09227 0.12690 0.13474 Eigenvalues --- 0.15178 0.15538 0.15868 0.15985 0.15996 Eigenvalues --- 0.16003 0.16008 0.16027 0.16038 0.16170 Eigenvalues --- 0.16400 0.17592 0.20347 0.21350 0.22098 Eigenvalues --- 0.22939 0.23243 0.23363 0.23626 0.23893 Eigenvalues --- 0.24039 0.24258 0.24736 0.24885 0.24979 Eigenvalues --- 0.25019 0.25162 0.25789 0.26088 0.26244 Eigenvalues --- 0.26729 0.30708 0.32236 0.33817 0.34132 Eigenvalues --- 0.34271 0.34635 0.34860 0.35027 0.35106 Eigenvalues --- 0.35145 0.35188 0.35285 0.35503 0.35666 Eigenvalues --- 0.35845 0.36353 0.36826 0.37856 0.39666 Eigenvalues --- 0.40344 0.41401 0.41616 0.41882 0.42334 Eigenvalues --- 0.43366 0.43960 0.44418 0.45025 0.45393 Eigenvalues --- 0.45811 0.46457 0.46704 0.46874 0.48826 Eigenvalues --- 0.48994 0.50929 0.51169 0.51536 0.52318 Eigenvalues --- 0.53143 0.54444 0.54710 0.55403 0.56461 Eigenvalues --- 0.58964 0.65733 1.22435 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 30 29 28 27 26 25 24 23 22 21 RFO step: Lambda=-3.45862514D-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= 2.33189372D-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 3.37646 0.00000 0.00000 0.00000 0.00000 3.37646 R2 3.19301 0.00000 0.00000 0.00000 0.00000 3.19301 R3 2.55209 -0.00000 0.00000 -0.00000 -0.00000 2.55209 R4 2.59441 -0.00000 0.00000 -0.00000 -0.00000 2.59441 R5 1.82740 -0.00000 0.00000 -0.00000 -0.00000 1.82740 R6 2.67688 -0.00000 0.00000 0.00000 0.00000 2.67688 R7 2.57149 0.00000 0.00000 0.00000 0.00000 2.57149 R8 2.49890 -0.00000 0.00000 -0.00000 -0.00000 2.49890 R9 2.57347 0.00000 0.00000 0.00000 0.00000 2.57347 R10 2.50383 -0.00000 0.00000 -0.00000 -0.00000 2.50383 R11 2.55171 -0.00000 0.00000 -0.00000 -0.00000 2.55171 R12 2.72689 0.00000 0.00000 0.00000 0.00000 2.72689 R13 2.53997 -0.00000 0.00000 -0.00000 -0.00000 2.53997 R14 2.53782 0.00000 0.00000 0.00000 0.00000 2.53782 R15 2.20880 0.00000 0.00000 0.00000 0.00000 2.20880 R16 2.04354 0.00000 0.00000 0.00000 0.00000 2.04354 R17 2.04129 -0.00000 0.00000 -0.00000 -0.00000 2.04129 R18 2.93056 0.00000 0.00000 0.00000 0.00000 2.93056 R19 2.05668 -0.00000 0.00000 -0.00000 -0.00000 2.05668 R20 2.06513 0.00000 0.00000 0.00000 0.00000 2.06513 R21 2.94941 -0.00000 0.00000 0.00000 0.00000 2.94941 R22 2.79091 -0.00000 0.00000 -0.00000 -0.00000 2.79091 R23 2.63832 -0.00000 0.00000 -0.00000 -0.00000 2.63832 R24 2.63512 -0.00000 0.00000 -0.00000 -0.00000 2.63512 R25 2.62346 -0.00000 0.00000 -0.00000 -0.00000 2.62346 R26 2.04695 -0.00000 0.00000 -0.00000 -0.00000 2.04695 R27 2.63867 -0.00000 0.00000 -0.00000 -0.00000 2.63867 R28 2.60732 -0.00000 0.00000 -0.00000 -0.00000 2.60732 R29 2.05805 -0.00000 0.00000 -0.00000 -0.00000 2.05805 R30 2.58723 -0.00000 0.00000 -0.00000 -0.00000 2.58723 R31 2.60822 -0.00000 0.00000 -0.00000 -0.00000 2.60822 R32 2.05033 -0.00000 0.00000 -0.00000 -0.00000 2.05033 R33 2.65071 0.00000 0.00000 0.00000 0.00000 2.65071 R34 2.04392 0.00000 0.00000 0.00000 0.00000 2.04392 R35 2.76907 0.00000 0.00000 0.00000 0.00000 2.76907 R36 2.65090 0.00000 0.00000 0.00000 0.00000 2.65090 R37 2.65203 0.00000 0.00000 0.00000 0.00000 2.65203 R38 2.61656 0.00000 0.00000 0.00000 0.00000 2.61656 R39 2.05050 0.00000 0.00000 0.00000 0.00000 2.05050 R40 2.65208 -0.00000 0.00000 -0.00000 -0.00000 2.65208 R41 2.04914 -0.00000 0.00000 -0.00000 -0.00000 2.04914 R42 2.65329 -0.00000 0.00000 -0.00000 -0.00000 2.65329 R43 2.69222 -0.00000 0.00000 -0.00000 -0.00000 2.69222 R44 2.61512 0.00000 0.00000 0.00000 0.00000 2.61512 R45 2.04962 -0.00000 0.00000 -0.00000 -0.00000 2.04962 R46 2.04924 0.00000 0.00000 0.00000 0.00000 2.04924 A1 1.54882 0.00000 0.00000 0.00000 0.00000 1.54882 A2 1.89563 0.00000 0.00000 -0.00000 -0.00000 1.89563 A3 1.78266 0.00000 0.00000 0.00000 0.00000 1.78266 A4 1.77499 -0.00000 0.00000 -0.00000 -0.00000 1.77499 A5 1.91577 0.00000 0.00000 0.00000 0.00000 1.91577 A6 2.10554 -0.00000 0.00000 -0.00000 -0.00000 2.10554 A7 2.25408 0.00000 0.00000 0.00000 0.00000 2.25408 A8 1.95288 0.00000 0.00000 0.00000 0.00000 1.95288 A9 2.02167 0.00000 0.00000 0.00000 0.00000 2.02167 A10 2.14698 -0.00000 0.00000 -0.00000 -0.00000 2.14698 A11 2.11449 -0.00000 0.00000 -0.00000 -0.00000 2.11449 A12 1.92955 -0.00000 0.00000 -0.00000 -0.00000 1.92955 A13 2.21864 0.00000 0.00000 0.00000 0.00000 2.21864 A14 2.13499 0.00000 0.00000 0.00000 0.00000 2.13499 A15 1.94400 0.00000 0.00000 0.00000 0.00000 1.94400 A16 1.88163 -0.00000 0.00000 -0.00000 -0.00000 1.88163 A17 1.91154 -0.00000 0.00000 -0.00000 -0.00000 1.91154 A18 1.92798 -0.00000 0.00000 -0.00000 -0.00000 1.92798 A19 1.88651 -0.00000 0.00000 0.00000 0.00000 1.88651 A20 1.91216 0.00000 0.00000 -0.00000 -0.00000 1.91216 A21 1.81926 0.00000 0.00000 -0.00000 -0.00000 1.81926 A22 1.94271 -0.00000 0.00000 -0.00000 -0.00000 1.94271 A23 1.95881 -0.00000 0.00000 -0.00000 -0.00000 1.95881 A24 1.89897 0.00000 0.00000 0.00000 0.00000 1.89897 A25 1.93186 -0.00000 0.00000 -0.00000 -0.00000 1.93186 A26 1.91005 -0.00000 0.00000 0.00000 0.00000 1.91005 A27 2.08993 -0.00000 0.00000 -0.00000 -0.00000 2.08993 A28 2.12127 0.00000 0.00000 0.00000 0.00000 2.12127 A29 2.06564 -0.00000 0.00000 0.00000 0.00000 2.06564 A30 2.07793 0.00000 0.00000 0.00000 0.00000 2.07793 A31 2.12477 -0.00000 0.00000 -0.00000 -0.00000 2.12477 A32 2.07910 -0.00000 0.00000 -0.00000 -0.00000 2.07910 A33 2.06681 0.00000 0.00000 0.00000 0.00000 2.06681 A34 2.08700 0.00000 0.00000 0.00000 0.00000 2.08700 A35 2.12873 -0.00000 0.00000 -0.00000 -0.00000 2.12873 A36 2.06163 -0.00000 0.00000 -0.00000 -0.00000 2.06163 A37 2.07087 0.00000 0.00000 0.00000 0.00000 2.07087 A38 2.14999 0.00000 0.00000 0.00000 0.00000 2.14999 A39 2.10246 0.00000 0.00000 0.00000 0.00000 2.10246 A40 2.05554 0.00000 0.00000 0.00000 0.00000 2.05554 A41 2.09795 0.00000 0.00000 0.00000 0.00000 2.09795 A42 2.12802 -0.00000 0.00000 -0.00000 -0.00000 2.12802 A43 2.23322 -0.00000 0.00000 -0.00000 -0.00000 2.23322 A44 2.04284 0.00000 0.00000 0.00000 0.00000 2.04284 A45 2.00688 0.00000 0.00000 -0.00000 -0.00000 2.00688 A46 1.96732 0.00000 0.00000 -0.00000 -0.00000 1.96732 A47 2.18594 -0.00000 0.00000 -0.00000 -0.00000 2.18594 A48 2.12847 0.00000 0.00000 0.00000 0.00000 2.12847 A49 1.95246 -0.00000 0.00000 -0.00000 -0.00000 1.95246 A50 2.09836 0.00000 0.00000 0.00000 0.00000 2.09836 A51 2.23232 0.00000 0.00000 0.00000 0.00000 2.23232 A52 2.00311 -0.00000 0.00000 -0.00000 -0.00000 2.00311 A53 2.09871 0.00000 0.00000 0.00000 0.00000 2.09871 A54 2.18136 0.00000 0.00000 -0.00000 -0.00000 2.18136 A55 2.11991 0.00000 0.00000 -0.00000 -0.00000 2.11991 A56 2.08576 0.00000 0.00000 0.00000 0.00000 2.08576 A57 2.07751 -0.00000 0.00000 0.00000 0.00000 2.07751 A58 2.10717 -0.00000 0.00000 -0.00000 -0.00000 2.10717 A59 2.10358 -0.00000 0.00000 -0.00000 -0.00000 2.10358 A60 2.07242 0.00000 0.00000 0.00000 0.00000 2.07242 A61 2.09053 -0.00000 0.00000 -0.00000 -0.00000 2.09053 A62 2.10085 -0.00000 0.00000 -0.00000 -0.00000 2.10085 A63 2.09181 0.00000 0.00000 0.00000 0.00000 2.09181 A64 2.09335 0.00000 0.00000 0.00000 0.00000 2.09335 A65 2.09398 -0.00000 0.00000 -0.00000 -0.00000 2.09398 A66 2.09585 -0.00000 0.00000 0.00000 0.00000 2.09585 A67 2.09041 0.00000 0.00000 0.00000 0.00000 2.09041 A68 2.09099 -0.00000 0.00000 0.00000 0.00000 2.09099 A69 2.10178 -0.00000 0.00000 -0.00000 -0.00000 2.10178 A70 2.10740 -0.00000 0.00000 -0.00000 -0.00000 2.10740 A71 2.07618 -0.00000 0.00000 0.00000 0.00000 2.07618 A72 2.09961 0.00000 0.00000 0.00000 0.00000 2.09961 A73 3.14150 0.00000 0.00000 0.00000 0.00000 3.14150 A74 3.14175 -0.00000 0.00000 0.00000 0.00000 3.14175 D1 -0.01458 -0.00000 0.00000 -0.00000 -0.00000 -0.01458 D2 3.06972 -0.00000 0.00000 -0.00000 -0.00000 3.06972 D3 0.00532 0.00000 0.00000 0.00000 0.00000 0.00532 D4 3.13743 0.00000 0.00000 0.00000 0.00000 3.13743 D5 -2.98186 -0.00000 0.00000 -0.00000 -0.00000 -2.98186 D6 -0.93769 0.00000 0.00000 -0.00000 -0.00000 -0.93769 D7 1.20989 -0.00000 0.00000 -0.00000 -0.00000 1.20989 D8 0.00327 0.00000 0.00000 0.00000 0.00000 0.00327 D9 3.13451 -0.00000 0.00000 -0.00000 -0.00000 3.13451 D10 -0.01181 0.00000 0.00000 0.00000 0.00000 -0.01181 D11 3.13366 -0.00000 0.00000 -0.00000 -0.00000 3.13366 D12 -0.01333 0.00000 0.00000 0.00000 0.00000 -0.01333 D13 -3.03284 0.00000 0.00000 0.00000 0.00000 -3.03283 D14 0.00623 -0.00000 0.00000 -0.00000 -0.00000 0.00623 D15 -3.12521 -0.00000 0.00000 -0.00000 -0.00000 -3.12521 D16 0.01673 -0.00000 0.00000 -0.00000 -0.00000 0.01672 D17 -3.12852 -0.00000 0.00000 -0.00000 -0.00000 -3.12852 D18 3.02279 -0.00000 0.00000 -0.00000 -0.00000 3.02279 D19 -0.12246 0.00000 0.00000 0.00000 0.00000 -0.12246 D20 1.72589 0.00000 0.00000 0.00000 0.00000 1.72589 D21 -0.39196 0.00000 0.00000 0.00000 0.00000 -0.39196 D22 -2.47138 0.00000 0.00000 0.00000 0.00000 -2.47138 D23 -1.26737 -0.00000 0.00000 -0.00000 -0.00000 -1.26737 D24 2.89796 -0.00000 0.00000 -0.00000 -0.00000 2.89796 D25 0.81854 -0.00000 0.00000 -0.00000 -0.00000 0.81854 D26 0.01999 0.00000 0.00000 0.00000 0.00000 0.01999 D27 -3.06647 0.00000 0.00000 0.00000 0.00000 -3.06647 D28 -0.01623 0.00000 0.00000 0.00000 0.00000 -0.01623 D29 3.13144 0.00000 0.00000 0.00000 0.00000 3.13144 D30 1.18768 0.00000 0.00000 0.00000 0.00000 1.18768 D31 -0.88655 0.00000 0.00000 0.00000 0.00000 -0.88655 D32 -2.98598 0.00000 0.00000 0.00000 0.00000 -2.98598 D33 -3.00489 0.00000 0.00000 0.00000 0.00000 -3.00489 D34 1.20406 0.00000 0.00000 0.00000 0.00000 1.20406 D35 -0.89537 0.00000 0.00000 0.00000 0.00000 -0.89536 D36 -0.91303 0.00000 0.00000 0.00000 0.00000 -0.91303 D37 -2.98726 0.00000 0.00000 0.00000 0.00000 -2.98726 D38 1.19650 -0.00000 0.00000 0.00000 0.00000 1.19650 D39 -0.08447 -0.00000 0.00000 0.00000 0.00000 -0.08447 D40 -3.10326 -0.00000 0.00000 -0.00000 -0.00000 -3.10326 D41 1.91060 0.00000 0.00000 0.00000 0.00000 1.91060 D42 -1.10819 -0.00000 0.00000 -0.00000 -0.00000 -1.10819 D43 -2.25973 0.00000 0.00000 0.00000 0.00000 -2.25973 D44 1.00466 0.00000 0.00000 -0.00000 -0.00000 1.00466 D45 0.20857 -0.00000 0.00000 0.00000 0.00000 0.20857 D46 -2.95815 -0.00000 0.00000 0.00000 0.00000 -2.95815 D47 -1.81597 0.00000 0.00000 0.00000 0.00000 -1.81596 D48 1.30050 0.00000 0.00000 0.00000 0.00000 1.30050 D49 2.37443 -0.00000 0.00000 0.00000 0.00000 2.37443 D50 -0.79229 -0.00000 0.00000 -0.00000 -0.00000 -0.79229 D51 -3.04027 -0.00000 0.00000 -0.00000 -0.00000 -3.04027 D52 0.04423 -0.00000 0.00000 -0.00000 -0.00000 0.04423 D53 -0.01759 0.00000 0.00000 0.00000 0.00000 -0.01759 D54 3.06691 0.00000 0.00000 0.00000 0.00000 3.06691 D55 -0.01044 0.00000 0.00000 0.00000 0.00000 -0.01044 D56 3.06893 -0.00000 0.00000 -0.00000 -0.00000 3.06893 D57 -3.03089 -0.00000 0.00000 -0.00000 -0.00000 -3.03089 D58 0.04849 -0.00000 0.00000 -0.00000 -0.00000 0.04849 D59 -3.13947 -0.00000 0.00000 -0.00000 -0.00000 -3.13947 D60 -0.03676 -0.00000 0.00000 -0.00000 -0.00000 -0.03676 D61 0.05770 -0.00000 0.00000 -0.00000 -0.00000 0.05770 D62 -3.12278 -0.00000 0.00000 -0.00000 -0.00000 -3.12278 D63 -3.12033 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0.00000 0.00000 0.06204 D82 -3.08247 0.00000 0.00000 0.00000 0.00000 -3.08247 D83 3.14035 0.00000 0.00000 0.00000 0.00000 3.14035 D84 0.00437 0.00000 0.00000 0.00000 0.00000 0.00437 D85 0.00165 -0.00000 0.00000 -0.00000 -0.00000 0.00165 D86 -3.13433 0.00000 0.00000 0.00000 0.00000 -3.13433 D87 -3.14048 -0.00000 0.00000 -0.00000 -0.00000 -3.14048 D88 0.00145 0.00000 0.00000 0.00000 0.00000 0.00145 D89 -0.00173 0.00000 0.00000 0.00000 0.00000 -0.00173 D90 3.14021 0.00000 0.00000 0.00000 0.00000 3.14021 D91 -0.00065 0.00000 0.00000 0.00000 0.00000 -0.00065 D92 -3.14019 0.00000 0.00000 0.00000 0.00000 -3.14019 D93 3.13543 -0.00000 0.00000 -0.00000 -0.00000 3.13543 D94 -0.00411 -0.00000 0.00000 -0.00000 -0.00000 -0.00411 D95 -0.00030 -0.00000 0.00000 0.00000 0.00000 -0.00030 D96 -3.14050 -0.00000 0.00000 -0.00000 -0.00000 -3.14050 D97 3.13925 -0.00000 0.00000 -0.00000 -0.00000 3.13925 D98 -0.00095 -0.00000 0.00000 -0.00000 -0.00000 -0.00095 D99 0.00023 0.00000 0.00000 -0.00000 -0.00000 0.00023 D100 -3.14135 -0.00000 0.00000 -0.00000 -0.00000 -3.14135 D101 3.14042 0.00000 0.00000 0.00000 0.00000 3.14042 D102 -0.00115 -0.00000 0.00000 -0.00000 -0.00000 -0.00115 D103 0.00080 -0.00000 0.00000 -0.00000 -0.00000 0.00080 D104 -3.14114 -0.00000 0.00000 -0.00000 -0.00000 -3.14114 D105 -3.14081 0.00000 0.00000 0.00000 0.00000 -3.14081 D106 0.00044 0.00000 0.00000 0.00000 0.00000 0.00044 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000007 0.000006 NO RMS Displacement 0.000001 0.000004 YES Predicted change in Energy=-4.021679D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.177077 5.356962 7.775486 2 9 0 0.039236 7.367329 1.071622 3 9 0 2.830189 10.167873 4.825000 4 8 0 2.569964 5.935523 5.052581 5 1 0 1.620280 5.753278 5.048675 6 7 0 4.944806 6.169238 1.650252 7 7 0 4.797978 8.215377 2.635298 8 7 0 4.641614 7.222449 3.554108 9 7 0 1.773860 7.737774 8.787030 10 7 0 0.080887 9.098204 16.079154 11 6 0 4.979782 7.523324 1.520149 12 6 0 4.720314 6.019979 2.944843 13 6 0 4.280626 7.531503 4.916622 14 6 0 2.761283 7.335168 5.157443 15 6 0 1.973202 8.100016 4.048429 16 6 0 1.291494 7.382866 3.063455 17 6 0 0.697478 8.073632 2.015938 18 6 0 0.724190 9.467653 1.940310 19 6 0 1.426824 10.158029 2.906411 20 6 0 2.047060 9.487113 3.926031 21 6 0 2.371896 7.854534 6.484028 22 6 0 2.087718 7.135304 7.627240 23 6 0 1.806927 5.512488 9.416761 24 6 0 1.626870 6.853417 9.786948 25 6 0 1.295699 7.314849 11.137721 26 6 0 1.200730 6.420442 12.214223 27 6 0 0.888226 6.873194 13.484866 28 6 0 0.664180 8.241538 13.701723 29 6 0 0.757900 9.145257 12.631256 30 6 0 1.070981 8.681256 11.365649 31 6 0 0.343681 8.712163 15.007655 32 1 0 5.153703 8.020153 0.575518 33 1 0 4.611719 5.090688 3.484718 34 1 0 1.258345 6.300181 3.066980 35 1 0 0.161978 9.958459 1.147144 36 1 0 2.318788 8.932456 6.595678 37 1 0 1.726097 4.633879 10.042348 38 1 0 1.376314 5.359869 12.066741 39 1 0 0.817614 6.176796 14.313044 40 1 0 0.584538 10.202325 12.801376 41 1 0 1.145995 9.371735 10.532845 42 1 0 4.566443 8.563543 5.110797 43 1 0 4.820512 6.868184 5.596907 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.318042 0.000000 3 F 5.681267 5.451633 0.000000 4 O 2.811282 4.929775 4.246445 0.000000 5 H 2.811154 4.574037 4.582855 0.967020 0.000000 6 N 6.770422 5.082799 5.526275 4.155760 4.772292 7 N 6.439037 5.080344 3.532596 4.000629 4.688719 8 N 5.232019 5.231215 3.684013 2.862401 3.677045 9 N 2.618028 7.916670 4.766434 4.222322 4.235222 10 N 9.345684 15.107074 11.634382 11.738116 11.628832 11 C 7.188708 4.963316 4.747255 4.561405 5.183611 12 C 5.499342 5.218888 4.930780 3.012258 3.755989 13 C 4.162529 5.727160 3.010417 2.343502 3.202649 14 C 3.332978 4.909634 2.852978 1.416546 1.953483 15 C 4.632156 3.624697 2.369287 2.459568 2.575311 16 C 5.204977 2.352826 3.636879 2.772346 2.589354 17 C 6.537730 1.350510 4.101844 4.159196 3.928499 18 C 7.284089 2.373845 3.639639 5.056585 4.925596 19 C 6.879028 3.616609 2.377080 4.872614 4.901893 20 C 5.647421 4.083196 1.372905 3.762491 3.922244 21 C 2.818455 5.913781 2.883391 2.402264 2.653383 22 C 1.786746 6.872135 4.195270 2.881129 2.962683 23 C 1.689669 8.729634 6.618455 4.450534 4.378697 24 C 2.566726 8.873645 6.087243 4.913877 4.864317 25 C 3.989332 10.144348 7.095411 6.368298 6.294469 26 C 4.667614 11.242918 8.443873 7.307466 7.208758 27 C 6.046248 12.452051 9.466753 8.649330 8.541629 28 C 6.762390 12.675735 9.338018 9.151906 9.054325 29 C 6.320106 11.717620 8.141115 8.427472 8.351332 30 C 5.016338 10.428705 6.934331 7.045625 6.984193 31 C 8.180647 14.004081 10.582452 10.572113 10.467378 32 H 8.233616 5.179775 5.298067 5.573642 6.134569 33 H 4.940554 5.649224 5.545089 2.709373 3.440014 34 H 4.889148 2.570308 4.529941 2.407474 2.087395 35 H 8.316809 2.595135 4.548606 6.102036 5.918795 36 H 3.767783 6.177472 2.218803 3.380213 3.603929 37 H 2.421754 9.528440 7.685365 5.225339 5.118693 38 H 4.365329 11.256567 8.813255 7.138250 7.033316 39 H 6.727550 13.317600 10.488190 9.427890 9.308714 40 H 7.160537 12.079804 8.286538 9.065944 8.998397 41 H 4.978410 9.734336 6.004152 6.623333 6.587435 42 H 4.805393 6.183968 2.381204 3.300879 4.072017 43 H 3.744028 6.602117 3.930036 2.496221 3.432938 6 7 8 9 10 6 N 0.000000 7 N 2.275644 0.000000 8 N 2.196781 1.361824 0.000000 9 N 7.965476 6.871477 5.989411 0.000000 10 N 15.505798 14.274719 13.460887 7.608679 0.000000 11 C 1.360772 1.324970 2.083716 7.945532 15.441634 12 C 1.322361 2.218472 1.350308 6.764877 14.265689 13 C 3.600843 2.437165 1.443008 4.615894 12.028902 14 C 4.292733 3.359183 2.473668 3.782988 11.383171 15 C 4.278970 3.160634 2.852175 4.756606 12.219476 16 C 4.100819 3.629301 3.389657 5.754819 13.183944 17 C 4.669073 4.149434 4.318182 6.864334 14.113964 18 C 5.364445 4.318212 4.794944 7.139458 14.158293 19 C 5.464850 3.900267 4.401365 6.368653 13.283671 20 C 4.958265 3.294064 3.463920 5.173407 12.317284 21 C 5.729352 4.563858 3.759732 2.382247 9.942932 22 C 6.694820 5.782002 4.808366 1.344095 8.905908 23 C 8.402159 7.889248 6.732765 2.312910 7.760416 24 C 8.813774 7.940841 6.933482 1.342955 6.857186 25 C 10.229393 9.239486 8.289444 2.435827 5.392020 26 C 11.210650 10.388348 9.353101 3.716113 4.833441 27 C 12.530342 11.610372 10.622140 4.858139 3.511808 28 C 12.955931 11.813329 10.946809 5.063534 2.593508 29 C 12.123090 10.821556 10.058581 4.217968 3.514052 30 C 10.756658 9.504030 8.711930 2.834339 4.834383 31 C 14.354687 13.159133 12.323767 6.456859 1.168845 32 H 2.150483 2.099368 3.125790 8.884369 16.348039 33 H 2.153946 3.243438 2.133100 6.570770 13.971701 34 H 3.951488 4.047632 3.540393 5.920423 13.361588 35 H 6.122643 5.171599 5.774631 8.117725 14.956989 36 H 6.244083 4.727070 4.191753 2.554650 9.745358 37 H 9.118371 8.782253 7.569557 3.348473 7.686348 38 H 11.040492 10.431386 9.305714 4.070501 5.634957 39 H 13.318411 12.504753 11.466084 5.821330 3.492354 40 H 12.634290 11.182584 10.528604 4.858340 3.495223 41 H 10.177790 8.777551 8.095774 2.472229 5.654274 42 H 4.225071 2.510562 2.056080 4.689893 11.862164 43 H 4.009995 3.253700 2.080995 4.496127 11.718128 11 12 13 14 15 11 C 0.000000 12 C 2.087372 0.000000 13 C 3.467696 2.523082 0.000000 14 C 4.264628 3.234675 1.550788 0.000000 15 C 3.970428 3.618160 2.530054 1.560762 0.000000 16 C 4.000623 3.691657 3.520117 2.558777 1.396139 17 C 4.345892 4.611244 4.641856 3.830624 2.399831 18 C 4.697553 5.372573 5.025469 4.364308 2.806177 19 C 4.635397 5.288857 4.368498 3.849217 2.416227 20 C 4.271486 4.486651 3.129616 2.580186 1.394445 21 C 5.617015 4.626715 2.490855 1.476885 2.480193 22 C 6.768394 5.486288 3.509027 2.567787 3.708325 23 C 8.744539 7.115554 5.517867 4.730195 5.961706 24 C 8.945991 7.555026 5.587691 4.790750 5.882563 25 C 10.301147 8.973736 6.903535 6.157278 7.164744 26 C 11.395648 9.923167 7.998449 7.284929 8.372447 27 C 12.661673 11.247443 9.238861 8.547967 9.577506 28 C 12.943377 11.708887 9.526848 8.844437 9.742672 29 C 11.996318 10.922211 8.633040 7.946561 8.731232 30 C 10.656144 9.555627 7.294773 6.573500 7.395509 31 C 14.311520 13.111606 10.895983 10.235604 11.096608 32 H 1.081395 3.130850 4.454911 5.214107 4.709891 33 H 3.148448 1.080205 2.849131 3.355564 4.041732 34 H 4.211634 3.475437 3.751201 2.774898 2.171098 35 H 5.411123 6.286634 6.087885 5.451655 3.892531 36 H 5.901486 5.251518 2.937806 2.194459 2.702011 37 H 9.568868 7.826953 6.418326 5.677224 6.928364 38 H 11.353243 9.737921 8.017183 7.318356 8.494587 39 H 13.520168 12.020468 10.105465 9.431050 10.506973 40 H 12.400052 11.478149 9.108441 8.449172 9.108357 41 H 9.967108 9.032597 6.689867 5.970905 6.659519 42 H 3.761071 3.344361 1.088348 2.183960 2.840490 43 H 4.132135 2.786205 1.092821 2.156763 3.467329 16 17 18 19 20 16 C 0.000000 17 C 1.388275 0.000000 18 C 2.435083 1.396326 0.000000 19 C 2.782896 2.381092 1.379734 0.000000 20 C 2.396409 2.732720 2.386095 1.369103 0.000000 21 C 3.618018 4.776558 5.095337 4.358737 3.051914 22 C 4.639331 5.856615 6.296049 5.644455 4.385386 23 C 6.642927 7.909648 8.527190 8.006884 6.782583 24 C 6.752640 7.920940 8.319783 7.635592 6.439198 25 C 8.074554 9.172816 9.463274 8.709496 7.569132 26 C 9.201687 10.343661 10.726876 10.032748 8.877774 27 C 10.441657 11.533159 11.833635 11.089812 9.977315 28 C 10.691286 11.687039 11.825304 10.990602 9.951281 29 C 9.743385 10.669443 10.695859 9.800294 8.806801 30 C 8.406002 9.376877 9.464445 8.594544 7.546527 31 C 12.055261 13.012211 13.094696 12.235352 11.238526 32 H 4.638170 4.683547 4.855769 4.888067 4.798868 33 H 4.056530 5.135812 6.054412 6.012981 5.108893 34 H 1.083198 2.136443 3.404054 3.864862 3.393608 35 H 3.403195 2.143393 1.089075 2.175933 3.390857 36 H 3.991636 4.933583 4.949912 3.988523 2.740164 37 H 7.513372 8.792794 9.487477 9.029252 7.814489 38 H 9.228156 10.432831 10.947317 10.341012 9.151787 39 H 11.323975 12.443120 12.803242 12.096802 10.970861 40 H 10.162492 10.994078 10.886781 9.930847 9.023428 41 H 7.731013 8.626932 8.603417 7.672002 6.668975 42 H 4.038675 4.978660 5.062836 4.154384 2.933248 43 H 4.374614 5.592483 6.075179 5.438655 4.164452 21 22 23 24 25 21 C 0.000000 22 C 1.380212 0.000000 23 C 3.795431 2.432028 0.000000 24 C 3.530805 2.226248 1.402693 0.000000 25 C 4.806904 3.603194 2.543926 1.465327 0.000000 26 C 6.021909 4.726329 3.002939 2.502144 1.402797 27 C 7.223299 5.984920 4.386913 3.771019 2.422846 28 C 7.427059 6.336368 5.207157 4.263698 2.798513 29 C 6.485319 5.554143 4.962907 3.754694 2.422863 30 C 5.119188 4.171262 3.792212 2.478368 1.403395 31 C 8.803489 7.745882 6.605839 5.688348 4.223176 32 H 6.532715 7.740155 9.780433 9.932284 11.266844 33 H 4.653118 5.264173 6.575249 7.192679 8.631995 34 H 3.915639 4.709699 6.421926 6.752766 8.134360 35 H 6.147565 7.326003 9.532003 9.296956 10.396423 36 H 1.084989 2.085011 4.462812 3.871093 4.928846 37 H 4.842657 3.495804 1.081594 2.236386 2.927915 38 H 6.195258 4.833987 2.689073 2.736954 2.165992 39 H 8.156230 6.872545 5.039209 4.647392 3.406817 40 H 6.972493 6.199827 5.911381 4.624762 3.407494 41 H 4.494180 3.785632 4.071396 2.670118 2.149202 42 H 2.684118 3.810043 5.955266 5.782042 6.969994 43 H 2.784886 3.414933 5.050831 5.268397 6.582130 26 27 28 29 30 26 C 0.000000 27 C 1.384622 0.000000 28 C 2.411832 1.403421 0.000000 29 C 2.791887 2.430619 1.404063 0.000000 30 C 2.418304 2.791696 2.411655 1.383863 0.000000 31 C 3.713460 2.448923 1.424663 2.450801 3.714045 32 H 12.395343 13.644086 13.874513 12.881372 11.555631 33 H 9.466115 10.818719 11.397285 10.721502 9.356179 34 H 9.148215 10.440196 10.826804 9.991010 8.635540 35 H 11.665196 12.738355 12.681383 11.528280 10.338055 36 H 6.255263 7.331302 7.328778 6.237777 4.936877 37 H 2.860919 4.191359 5.247275 5.290783 4.308313 38 H 1.085078 2.130601 3.388852 3.876889 3.408279 39 H 2.147369 1.084359 2.158799 3.412292 3.876035 40 H 3.876479 3.412111 2.159087 1.084615 2.147461 41 H 3.397081 3.876027 3.398718 2.145982 1.084413 42 H 8.147365 9.301161 9.441153 8.449893 7.166260 43 H 7.555935 8.813784 9.211365 8.436346 7.115097 31 32 33 34 35 31 C 0.000000 32 H 15.228322 0.000000 33 H 12.810516 4.164008 0.000000 34 H 12.216137 4.933507 3.589219 0.000000 35 H 13.917616 5.385267 6.997117 4.274434 0.000000 36 H 8.643549 6.716499 5.449292 4.528258 5.949036 37 H 6.572500 10.622439 7.178997 7.186872 10.484382 38 H 4.577465 12.385232 9.175588 9.049520 11.910467 39 H 2.671176 14.523059 11.525081 11.255373 13.713925 40 H 2.673250 13.232942 11.364292 10.509006 11.664439 41 H 4.593764 10.818358 8.945094 8.073798 9.455364 42 H 10.761116 4.605313 3.834958 4.499279 6.087335 43 H 10.583216 5.162597 2.768471 4.405928 7.145078 36 37 38 39 40 36 H 0.000000 37 H 5.541533 0.000000 38 H 6.601830 2.178893 0.000000 39 H 8.330962 4.630851 2.454667 0.000000 40 H 6.567410 6.318464 4.961449 4.306315 0.000000 41 H 4.131549 4.798374 4.301273 4.960380 2.480190 42 H 2.718992 6.915925 8.296120 10.219179 8.813976 43 H 3.393727 5.859135 7.483065 9.616249 8.998019 41 42 43 41 H 0.000000 42 H 6.461520 0.000000 43 H 6.643292 1.781880 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): 0.3450499 0.0570237 0.0542927 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2809.4617563800 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 : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ 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-127091.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= 36981363. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 212. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 3401 263. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 212. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 1742 562. Error on total polarization charges = 0.00950 SCF Done: E(RM06L) = -1754.61657232 A.U. after 4 cycles NFock= 4 Conv=0.28D-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 -0.000001301 0.000000179 0.000000522 2 9 0.000001981 -0.000000281 -0.000000722 3 9 0.000001927 -0.000000723 -0.000000279 4 8 -0.000000074 -0.000000579 0.000000485 5 1 -0.000000166 -0.000000145 0.000000184 6 7 0.000001257 -0.000002359 0.000001268 7 7 0.000001698 -0.000002114 0.000000813 8 7 0.000001107 -0.000001805 0.000001006 9 7 -0.000000607 0.000000539 -0.000000132 10 7 -0.000002599 0.000002866 -0.000001066 11 6 0.000001970 -0.000002429 0.000001017 12 6 0.000000632 -0.000001952 0.000001231 13 6 0.000000709 -0.000001376 0.000000776 14 6 0.000000515 -0.000000657 0.000000262 15 6 0.000001273 -0.000000547 -0.000000138 16 6 0.000001277 -0.000000430 -0.000000284 17 6 0.000001967 -0.000000374 -0.000000630 18 6 0.000002598 -0.000000465 -0.000000938 19 6 0.000002598 -0.000000337 -0.000000808 20 6 0.000001938 -0.000000631 -0.000000435 21 6 0.000000268 -0.000000185 0.000000051 22 6 -0.000000473 0.000000176 0.000000065 23 6 -0.000001855 0.000000699 0.000000271 24 6 -0.000001347 0.000000865 -0.000000062 25 6 -0.000001630 0.000001272 -0.000000264 26 6 -0.000002424 0.000001555 -0.000000107 27 6 -0.000002674 0.000001955 -0.000000314 28 6 -0.000002135 0.000002101 -0.000000675 29 6 -0.000001345 0.000001836 -0.000000835 30 6 -0.000001101 0.000001423 -0.000000621 31 6 -0.000002392 0.000002527 -0.000000880 32 1 0.000002460 -0.000002683 0.000000978 33 1 0.000000097 -0.000001828 0.000001401 34 1 0.000000795 -0.000000403 -0.000000054 35 1 0.000003128 -0.000000298 -0.000001223 36 1 0.000000720 -0.000000135 -0.000000229 37 1 -0.000002451 0.000000880 0.000000447 38 1 -0.000002853 0.000001447 0.000000190 39 1 -0.000003286 0.000002164 -0.000000184 40 1 -0.000000929 0.000001953 -0.000001113 41 1 -0.000000492 0.000001220 -0.000000736 42 1 0.000001083 -0.000001451 0.000000655 43 1 0.000000134 -0.000001470 0.000001108 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003286 RMS 0.000001368 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000094 RMS 0.000000017 Search for a local minimum. Step number 31 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 31 Trust test= 0.00D+00 RLast= 6.09D-06 DXMaxT set to 5.00D-02 ITU= 0 0 0 0 0 -1 -1 0 -1 0 0 -1 0 0 0 0 0 0 0 0 ITU= 0 0 1 1 1 0 1 0 -1 1 0 Eigenvalues --- 0.00233 0.00515 0.00644 0.00954 0.01139 Eigenvalues --- 0.01251 0.01518 0.01581 0.01672 0.01800 Eigenvalues --- 0.01810 0.01830 0.01992 0.02040 0.02047 Eigenvalues --- 0.02070 0.02119 0.02127 0.02131 0.02170 Eigenvalues --- 0.02172 0.02193 0.02206 0.02212 0.02246 Eigenvalues --- 0.02272 0.02288 0.02381 0.02446 0.02460 Eigenvalues --- 0.02474 0.03298 0.03699 0.04593 0.05285 Eigenvalues --- 0.05537 0.06391 0.06584 0.07138 0.07454 Eigenvalues --- 0.08527 0.08578 0.09221 0.12688 0.13451 Eigenvalues --- 0.15175 0.15531 0.15868 0.15985 0.15996 Eigenvalues --- 0.16003 0.16008 0.16026 0.16038 0.16168 Eigenvalues --- 0.16407 0.17585 0.20348 0.21345 0.22099 Eigenvalues --- 0.22937 0.23232 0.23382 0.23625 0.23892 Eigenvalues --- 0.24039 0.24262 0.24733 0.24879 0.24979 Eigenvalues --- 0.25019 0.25157 0.25798 0.26088 0.26246 Eigenvalues --- 0.26719 0.30728 0.32233 0.33803 0.34131 Eigenvalues --- 0.34272 0.34637 0.34861 0.35028 0.35106 Eigenvalues --- 0.35145 0.35188 0.35285 0.35506 0.35667 Eigenvalues --- 0.35841 0.36355 0.36845 0.37862 0.39655 Eigenvalues --- 0.40336 0.41394 0.41617 0.41884 0.42336 Eigenvalues --- 0.43366 0.43957 0.44410 0.45039 0.45395 Eigenvalues --- 0.45810 0.46458 0.46703 0.46873 0.48840 Eigenvalues --- 0.48991 0.50932 0.51176 0.51544 0.52312 Eigenvalues --- 0.53140 0.54445 0.54714 0.55378 0.56452 Eigenvalues --- 0.58965 0.65733 1.22431 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 31 30 29 28 27 26 25 24 23 22 RFO step: Lambda=-2.85621867D-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= 2.33363911D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000091 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.37646 -0.00000 0.00000 -0.00000 -0.00000 3.37646 R2 3.19301 -0.00000 0.00000 -0.00000 -0.00000 3.19301 R3 2.55209 0.00000 0.00000 0.00000 0.00000 2.55209 R4 2.59441 0.00000 0.00000 0.00000 0.00000 2.59441 R5 1.82740 0.00000 0.00000 0.00000 0.00000 1.82740 R6 2.67688 0.00000 0.00000 -0.00000 -0.00000 2.67688 R7 2.57149 -0.00000 0.00000 -0.00000 -0.00000 2.57149 R8 2.49890 0.00000 0.00000 0.00000 0.00000 2.49890 R9 2.57347 -0.00000 0.00000 -0.00000 -0.00000 2.57347 R10 2.50383 0.00000 0.00000 0.00000 0.00000 2.50383 R11 2.55171 -0.00000 0.00000 -0.00000 -0.00000 2.55171 R12 2.72689 -0.00000 0.00000 -0.00000 -0.00000 2.72689 R13 2.53997 -0.00000 0.00000 0.00000 0.00000 2.53997 R14 2.53782 -0.00000 0.00000 -0.00000 -0.00000 2.53782 R15 2.20880 -0.00000 0.00000 -0.00000 -0.00000 2.20880 R16 2.04354 0.00000 0.00000 -0.00000 -0.00000 2.04354 R17 2.04129 0.00000 0.00000 0.00000 0.00000 2.04129 R18 2.93056 -0.00000 0.00000 -0.00000 -0.00000 2.93056 R19 2.05668 0.00000 0.00000 0.00000 0.00000 2.05668 R20 2.06513 -0.00000 0.00000 -0.00000 -0.00000 2.06513 R21 2.94941 -0.00000 0.00000 -0.00000 -0.00000 2.94941 R22 2.79091 0.00000 0.00000 0.00000 0.00000 2.79091 R23 2.63832 0.00000 0.00000 0.00000 0.00000 2.63832 R24 2.63512 0.00000 0.00000 0.00000 0.00000 2.63512 R25 2.62346 0.00000 0.00000 0.00000 0.00000 2.62346 R26 2.04695 0.00000 0.00000 0.00000 0.00000 2.04695 R27 2.63867 0.00000 0.00000 0.00000 0.00000 2.63867 R28 2.60732 0.00000 0.00000 0.00000 0.00000 2.60732 R29 2.05805 0.00000 0.00000 0.00000 0.00000 2.05805 R30 2.58723 0.00000 0.00000 0.00000 0.00000 2.58723 R31 2.60822 -0.00000 0.00000 -0.00000 -0.00000 2.60822 R32 2.05033 0.00000 0.00000 -0.00000 -0.00000 2.05033 R33 2.65071 -0.00000 0.00000 -0.00000 -0.00000 2.65071 R34 2.04392 -0.00000 0.00000 -0.00000 -0.00000 2.04392 R35 2.76907 -0.00000 0.00000 -0.00000 -0.00000 2.76907 R36 2.65090 -0.00000 0.00000 -0.00000 -0.00000 2.65090 R37 2.65203 -0.00000 0.00000 -0.00000 -0.00000 2.65203 R38 2.61656 -0.00000 0.00000 -0.00000 -0.00000 2.61656 R39 2.05050 -0.00000 0.00000 -0.00000 -0.00000 2.05050 R40 2.65208 -0.00000 0.00000 -0.00000 -0.00000 2.65208 R41 2.04914 0.00000 0.00000 0.00000 0.00000 2.04914 R42 2.65329 -0.00000 0.00000 0.00000 0.00000 2.65329 R43 2.69222 0.00000 0.00000 0.00000 0.00000 2.69222 R44 2.61512 -0.00000 0.00000 -0.00000 -0.00000 2.61512 R45 2.04962 0.00000 0.00000 0.00000 0.00000 2.04962 R46 2.04924 -0.00000 0.00000 -0.00000 -0.00000 2.04924 A1 1.54882 -0.00000 0.00000 -0.00000 -0.00000 1.54882 A2 1.89563 -0.00000 0.00000 0.00000 0.00000 1.89563 A3 1.78266 -0.00000 0.00000 -0.00000 -0.00000 1.78266 A4 1.77499 0.00000 0.00000 0.00000 0.00000 1.77499 A5 1.91577 -0.00000 0.00000 -0.00000 -0.00000 1.91577 A6 2.10554 0.00000 0.00000 0.00000 0.00000 2.10554 A7 2.25408 -0.00000 0.00000 -0.00000 -0.00000 2.25408 A8 1.95288 -0.00000 0.00000 -0.00000 -0.00000 1.95288 A9 2.02167 -0.00000 0.00000 -0.00000 -0.00000 2.02167 A10 2.14698 -0.00000 0.00000 -0.00000 -0.00000 2.14698 A11 2.11449 0.00000 0.00000 0.00000 0.00000 2.11449 A12 1.92955 0.00000 0.00000 0.00000 0.00000 1.92955 A13 2.21864 -0.00000 0.00000 -0.00000 -0.00000 2.21864 A14 2.13499 -0.00000 0.00000 -0.00000 -0.00000 2.13499 A15 1.94400 -0.00000 0.00000 -0.00000 -0.00000 1.94400 A16 1.88163 0.00000 0.00000 0.00000 0.00000 1.88163 A17 1.91154 0.00000 0.00000 0.00000 0.00000 1.91154 A18 1.92798 0.00000 0.00000 0.00000 0.00000 1.92798 A19 1.88651 0.00000 0.00000 0.00000 0.00000 1.88651 A20 1.91216 -0.00000 0.00000 0.00000 0.00000 1.91216 A21 1.81926 -0.00000 0.00000 0.00000 0.00000 1.81926 A22 1.94271 0.00000 0.00000 0.00000 0.00000 1.94271 A23 1.95881 0.00000 0.00000 0.00000 0.00000 1.95881 A24 1.89897 -0.00000 0.00000 -0.00000 -0.00000 1.89897 A25 1.93186 0.00000 0.00000 -0.00000 -0.00000 1.93186 A26 1.91005 0.00000 0.00000 0.00000 0.00000 1.91005 A27 2.08993 0.00000 0.00000 0.00000 0.00000 2.08993 A28 2.12127 -0.00000 0.00000 0.00000 0.00000 2.12127 A29 2.06564 0.00000 0.00000 -0.00000 -0.00000 2.06564 A30 2.07793 0.00000 0.00000 -0.00000 -0.00000 2.07793 A31 2.12477 -0.00000 0.00000 0.00000 0.00000 2.12477 A32 2.07910 -0.00000 0.00000 0.00000 0.00000 2.07910 A33 2.06681 -0.00000 0.00000 -0.00000 -0.00000 2.06681 A34 2.08700 0.00000 0.00000 -0.00000 -0.00000 2.08700 A35 2.12873 0.00000 0.00000 0.00000 0.00000 2.12873 A36 2.06163 0.00000 0.00000 0.00000 0.00000 2.06163 A37 2.07087 -0.00000 0.00000 -0.00000 -0.00000 2.07087 A38 2.14999 -0.00000 0.00000 -0.00000 -0.00000 2.14999 A39 2.10246 -0.00000 0.00000 -0.00000 -0.00000 2.10246 A40 2.05554 -0.00000 0.00000 -0.00000 -0.00000 2.05554 A41 2.09795 -0.00000 0.00000 -0.00000 -0.00000 2.09795 A42 2.12802 0.00000 0.00000 0.00000 0.00000 2.12802 A43 2.23322 -0.00000 0.00000 -0.00000 -0.00000 2.23322 A44 2.04284 -0.00000 0.00000 -0.00000 -0.00000 2.04284 A45 2.00688 0.00000 0.00000 0.00000 0.00000 2.00688 A46 1.96732 0.00000 0.00000 0.00000 0.00000 1.96732 A47 2.18594 0.00000 0.00000 0.00000 0.00000 2.18594 A48 2.12847 -0.00000 0.00000 -0.00000 -0.00000 2.12847 A49 1.95246 0.00000 0.00000 0.00000 0.00000 1.95246 A50 2.09836 -0.00000 0.00000 -0.00000 -0.00000 2.09836 A51 2.23232 -0.00000 0.00000 -0.00000 -0.00000 2.23232 A52 2.00311 0.00000 0.00000 -0.00000 -0.00000 2.00311 A53 2.09871 -0.00000 0.00000 0.00000 0.00000 2.09871 A54 2.18136 -0.00000 0.00000 -0.00000 -0.00000 2.18136 A55 2.11991 -0.00000 0.00000 -0.00000 -0.00000 2.11991 A56 2.08576 0.00000 0.00000 -0.00000 -0.00000 2.08576 A57 2.07751 0.00000 0.00000 0.00000 0.00000 2.07751 A58 2.10717 0.00000 0.00000 0.00000 0.00000 2.10717 A59 2.10358 0.00000 0.00000 0.00000 0.00000 2.10358 A60 2.07242 -0.00000 0.00000 -0.00000 -0.00000 2.07242 A61 2.09053 -0.00000 0.00000 -0.00000 -0.00000 2.09053 A62 2.10085 0.00000 0.00000 0.00000 0.00000 2.10085 A63 2.09181 -0.00000 0.00000 -0.00000 -0.00000 2.09181 A64 2.09335 -0.00000 0.00000 -0.00000 -0.00000 2.09335 A65 2.09398 0.00000 0.00000 0.00000 0.00000 2.09398 A66 2.09585 0.00000 0.00000 -0.00000 -0.00000 2.09585 A67 2.09041 -0.00000 0.00000 -0.00000 -0.00000 2.09041 A68 2.09099 0.00000 0.00000 0.00000 0.00000 2.09099 A69 2.10178 0.00000 0.00000 0.00000 0.00000 2.10178 A70 2.10740 0.00000 0.00000 -0.00000 -0.00000 2.10740 A71 2.07618 0.00000 0.00000 0.00000 0.00000 2.07618 A72 2.09961 -0.00000 0.00000 -0.00000 -0.00000 2.09961 A73 3.14150 -0.00000 0.00000 -0.00000 -0.00000 3.14150 A74 3.14175 -0.00000 0.00000 -0.00000 -0.00000 3.14175 D1 -0.01458 0.00000 0.00000 0.00000 0.00000 -0.01458 D2 3.06972 0.00000 0.00000 0.00000 0.00000 3.06972 D3 0.00532 -0.00000 0.00000 -0.00000 -0.00000 0.00532 D4 3.13743 -0.00000 0.00000 -0.00000 -0.00000 3.13743 D5 -2.98186 0.00000 0.00000 0.00000 0.00000 -2.98186 D6 -0.93769 -0.00000 0.00000 0.00000 0.00000 -0.93769 D7 1.20989 0.00000 0.00000 0.00000 0.00000 1.20989 D8 0.00327 -0.00000 0.00000 -0.00000 -0.00000 0.00327 D9 3.13451 0.00000 0.00000 0.00000 0.00000 3.13451 D10 -0.01181 -0.00000 0.00000 -0.00000 -0.00000 -0.01181 D11 3.13366 0.00000 0.00000 0.00000 0.00000 3.13366 D12 -0.01333 -0.00000 0.00000 -0.00000 -0.00000 -0.01333 D13 -3.03283 -0.00000 0.00000 -0.00000 -0.00000 -3.03283 D14 0.00623 0.00000 0.00000 0.00000 0.00000 0.00623 D15 -3.12521 0.00000 0.00000 0.00000 0.00000 -3.12521 D16 0.01672 0.00000 0.00000 0.00000 0.00000 0.01672 D17 -3.12852 0.00000 0.00000 0.00000 0.00000 -3.12852 D18 3.02279 0.00000 0.00000 0.00000 0.00000 3.02279 D19 -0.12246 -0.00000 0.00000 -0.00000 -0.00000 -0.12246 D20 1.72589 -0.00000 0.00000 -0.00000 -0.00000 1.72589 D21 -0.39196 -0.00000 0.00000 -0.00000 -0.00000 -0.39196 D22 -2.47138 -0.00000 0.00000 -0.00000 -0.00000 -2.47138 D23 -1.26737 0.00000 0.00000 0.00000 0.00000 -1.26737 D24 2.89796 0.00000 0.00000 0.00000 0.00000 2.89796 D25 0.81854 0.00000 0.00000 0.00000 0.00000 0.81854 D26 0.01999 -0.00000 0.00000 -0.00000 -0.00000 0.01999 D27 -3.06647 -0.00000 0.00000 -0.00000 -0.00000 -3.06647 D28 -0.01623 -0.00000 0.00000 -0.00000 -0.00000 -0.01623 D29 3.13144 -0.00000 0.00000 -0.00000 -0.00000 3.13144 D30 1.18768 -0.00000 0.00000 -0.00000 -0.00000 1.18768 D31 -0.88655 -0.00000 0.00000 -0.00000 -0.00000 -0.88655 D32 -2.98598 -0.00000 0.00000 -0.00000 -0.00000 -2.98598 D33 -3.00489 -0.00000 0.00000 -0.00000 -0.00000 -3.00489 D34 1.20406 -0.00000 0.00000 -0.00000 -0.00000 1.20406 D35 -0.89536 -0.00000 0.00000 -0.00000 -0.00000 -0.89536 D36 -0.91303 -0.00000 0.00000 -0.00000 -0.00000 -0.91303 D37 -2.98726 -0.00000 0.00000 -0.00000 -0.00000 -2.98726 D38 1.19650 0.00000 0.00000 -0.00000 -0.00000 1.19650 D39 -0.08447 0.00000 0.00000 -0.00000 -0.00000 -0.08447 D40 -3.10326 0.00000 0.00000 0.00000 0.00000 -3.10326 D41 1.91060 -0.00000 0.00000 -0.00000 -0.00000 1.91060 D42 -1.10819 -0.00000 0.00000 0.00000 0.00000 -1.10819 D43 -2.25973 -0.00000 0.00000 -0.00000 -0.00000 -2.25973 D44 1.00466 -0.00000 0.00000 -0.00000 -0.00000 1.00466 D45 0.20857 0.00000 0.00000 -0.00000 -0.00000 0.20857 D46 -2.95815 0.00000 0.00000 -0.00000 -0.00000 -2.95815 D47 -1.81596 -0.00000 0.00000 -0.00000 -0.00000 -1.81597 D48 1.30050 -0.00000 0.00000 -0.00000 -0.00000 1.30050 D49 2.37443 0.00000 0.00000 -0.00000 -0.00000 2.37443 D50 -0.79229 0.00000 0.00000 -0.00000 -0.00000 -0.79229 D51 -3.04027 0.00000 0.00000 0.00000 0.00000 -3.04027 D52 0.04423 0.00000 0.00000 0.00000 0.00000 0.04423 D53 -0.01759 -0.00000 0.00000 -0.00000 -0.00000 -0.01759 D54 3.06691 -0.00000 0.00000 -0.00000 -0.00000 3.06691 D55 -0.01044 -0.00000 0.00000 -0.00000 -0.00000 -0.01044 D56 3.06893 0.00000 0.00000 0.00000 0.00000 3.06893 D57 -3.03089 -0.00000 0.00000 -0.00000 -0.00000 -3.03089 D58 0.04849 0.00000 0.00000 0.00000 0.00000 0.04849 D59 -3.13947 0.00000 0.00000 0.00000 0.00000 -3.13947 D60 -0.03676 0.00000 0.00000 0.00000 0.00000 -0.03676 D61 0.05770 0.00000 0.00000 0.00000 0.00000 0.05770 D62 -3.12278 0.00000 0.00000 0.00000 0.00000 -3.12278 D63 -3.12033 0.00000 0.00000 -0.00000 -0.00000 -3.12033 D64 0.06007 -0.00000 0.00000 -0.00000 -0.00000 0.06007 D65 0.06058 0.00000 0.00000 0.00000 0.00000 0.06058 D66 -3.04220 -0.00000 0.00000 -0.00000 -0.00000 -3.04220 D67 -0.02955 0.00000 0.00000 0.00000 0.00000 -0.02955 D68 3.07135 0.00000 0.00000 0.00000 0.00000 3.07135 D69 3.05330 0.00000 0.00000 0.00000 0.00000 3.05330 D70 -0.02460 -0.00000 0.00000 -0.00000 -0.00000 -0.02460 D71 0.03433 0.00000 0.00000 0.00000 0.00000 0.03433 D72 3.11363 0.00000 0.00000 0.00000 0.00000 3.11363 D73 -3.08258 0.00000 0.00000 0.00000 0.00000 -3.08258 D74 -0.00327 0.00000 0.00000 0.00000 0.00000 -0.00327 D75 0.00488 0.00000 0.00000 0.00000 0.00000 0.00488 D76 3.14007 0.00000 0.00000 0.00000 0.00000 3.14007 D77 -3.12632 -0.00000 0.00000 -0.00000 -0.00000 -3.12632 D78 0.00887 -0.00000 0.00000 -0.00000 -0.00000 0.00887 D79 -3.08629 -0.00000 0.00000 -0.00000 -0.00000 -3.08629 D80 0.05239 -0.00000 0.00000 -0.00000 -0.00000 0.05239 D81 0.06204 0.00000 0.00000 -0.00000 -0.00000 0.06204 D82 -3.08247 0.00000 0.00000 -0.00000 -0.00000 -3.08247 D83 3.14035 -0.00000 0.00000 0.00000 0.00000 3.14035 D84 0.00437 -0.00000 0.00000 0.00000 0.00000 0.00437 D85 0.00165 0.00000 0.00000 0.00000 0.00000 0.00165 D86 -3.13433 0.00000 0.00000 0.00000 0.00000 -3.13433 D87 -3.14048 0.00000 0.00000 -0.00000 -0.00000 -3.14048 D88 0.00145 -0.00000 0.00000 -0.00000 -0.00000 0.00145 D89 -0.00173 -0.00000 0.00000 -0.00000 -0.00000 -0.00173 D90 3.14021 -0.00000 0.00000 -0.00000 -0.00000 3.14021 D91 -0.00065 -0.00000 0.00000 -0.00000 -0.00000 -0.00065 D92 -3.14019 0.00000 0.00000 -0.00000 -0.00000 -3.14019 D93 3.13543 -0.00000 0.00000 -0.00000 -0.00000 3.13543 D94 -0.00411 0.00000 0.00000 -0.00000 -0.00000 -0.00411 D95 -0.00030 0.00000 0.00000 -0.00000 -0.00000 -0.00030 D96 -3.14050 0.00000 0.00000 0.00000 0.00000 -3.14050 D97 3.13925 -0.00000 0.00000 -0.00000 -0.00000 3.13925 D98 -0.00095 0.00000 0.00000 0.00000 0.00000 -0.00095 D99 0.00023 -0.00000 0.00000 0.00000 0.00000 0.00023 D100 -3.14135 0.00000 0.00000 0.00000 0.00000 -3.14135 D101 3.14042 -0.00000 0.00000 -0.00000 -0.00000 3.14042 D102 -0.00115 0.00000 0.00000 0.00000 0.00000 -0.00115 D103 0.00080 0.00000 0.00000 0.00000 0.00000 0.00080 D104 -3.14114 0.00000 0.00000 0.00000 0.00000 -3.14114 D105 -3.14081 -0.00000 0.00000 -0.00000 -0.00000 -3.14081 D106 0.00044 -0.00000 0.00000 -0.00000 -0.00000 0.00044 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000006 0.000006 YES RMS Displacement 0.000001 0.000004 YES Predicted change in Energy=-2.794640D-13 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,22) 1.7867 -DE/DX = 0.0 ! ! R2 R(1,23) 1.6897 -DE/DX = 0.0 ! ! R3 R(2,17) 1.3505 -DE/DX = 0.0 ! ! R4 R(3,20) 1.3729 -DE/DX = 0.0 ! ! R5 R(4,5) 0.967 -DE/DX = 0.0 ! ! R6 R(4,14) 1.4165 -DE/DX = 0.0 ! ! R7 R(6,11) 1.3608 -DE/DX = 0.0 ! ! R8 R(6,12) 1.3224 -DE/DX = 0.0 ! ! R9 R(7,8) 1.3618 -DE/DX = 0.0 ! ! R10 R(7,11) 1.325 -DE/DX = 0.0 ! ! R11 R(8,12) 1.3503 -DE/DX = 0.0 ! ! R12 R(8,13) 1.443 -DE/DX = 0.0 ! ! R13 R(9,22) 1.3441 -DE/DX = 0.0 ! ! R14 R(9,24) 1.343 -DE/DX = 0.0 ! ! R15 R(10,31) 1.1688 -DE/DX = 0.0 ! ! R16 R(11,32) 1.0814 -DE/DX = 0.0 ! ! R17 R(12,33) 1.0802 -DE/DX = 0.0 ! ! R18 R(13,14) 1.5508 -DE/DX = 0.0 ! ! R19 R(13,42) 1.0883 -DE/DX = 0.0 ! ! R20 R(13,43) 1.0928 -DE/DX = 0.0 ! ! R21 R(14,15) 1.5608 -DE/DX = 0.0 ! ! R22 R(14,21) 1.4769 -DE/DX = 0.0 ! ! R23 R(15,16) 1.3961 -DE/DX = 0.0 ! ! R24 R(15,20) 1.3944 -DE/DX = 0.0 ! ! R25 R(16,17) 1.3883 -DE/DX = 0.0 ! ! R26 R(16,34) 1.0832 -DE/DX = 0.0 ! ! R27 R(17,18) 1.3963 -DE/DX = 0.0 ! ! R28 R(18,19) 1.3797 -DE/DX = 0.0 ! ! R29 R(18,35) 1.0891 -DE/DX = 0.0 ! ! R30 R(19,20) 1.3691 -DE/DX = 0.0 ! ! R31 R(21,22) 1.3802 -DE/DX = 0.0 ! ! R32 R(21,36) 1.085 -DE/DX = 0.0 ! ! R33 R(23,24) 1.4027 -DE/DX = 0.0 ! ! R34 R(23,37) 1.0816 -DE/DX = 0.0 ! ! R35 R(24,25) 1.4653 -DE/DX = 0.0 ! ! R36 R(25,26) 1.4028 -DE/DX = 0.0 ! ! R37 R(25,30) 1.4034 -DE/DX = 0.0 ! ! R38 R(26,27) 1.3846 -DE/DX = 0.0 ! ! R39 R(26,38) 1.0851 -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) 1.4041 -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) 88.7408 -DE/DX = 0.0 ! ! A2 A(5,4,14) 108.6116 -DE/DX = 0.0 ! ! A3 A(11,6,12) 102.139 -DE/DX = 0.0 ! ! A4 A(8,7,11) 101.6992 -DE/DX = 0.0 ! ! A5 A(7,8,12) 109.7656 -DE/DX = 0.0 ! ! A6 A(7,8,13) 120.6386 -DE/DX = 0.0 ! ! A7 A(12,8,13) 129.1491 -DE/DX = 0.0 ! ! A8 A(22,9,24) 111.8919 -DE/DX = 0.0 ! ! A9 A(6,11,7) 115.8332 -DE/DX = 0.0 ! ! A10 A(6,11,32) 123.0129 -DE/DX = 0.0 ! ! A11 A(7,11,32) 121.1512 -DE/DX = 0.0 ! ! A12 A(6,12,8) 110.5551 -DE/DX = 0.0 ! ! A13 A(6,12,33) 127.1185 -DE/DX = 0.0 ! ! A14 A(8,12,33) 122.326 -DE/DX = 0.0 ! ! A15 A(8,13,14) 111.3832 -DE/DX = 0.0 ! ! A16 A(8,13,42) 107.8097 -DE/DX = 0.0 ! ! A17 A(8,13,43) 109.5234 -DE/DX = 0.0 ! ! A18 A(14,13,42) 110.4652 -DE/DX = 0.0 ! ! A19 A(14,13,43) 108.0893 -DE/DX = 0.0 ! ! A20 A(42,13,43) 109.5587 -DE/DX = 0.0 ! ! A21 A(4,14,13) 104.2362 -DE/DX = 0.0 ! ! A22 A(4,14,15) 111.3094 -DE/DX = 0.0 ! ! A23 A(4,14,21) 112.2316 -DE/DX = 0.0 ! ! A24 A(13,14,15) 108.8027 -DE/DX = 0.0 ! ! A25 A(13,14,21) 110.6876 -DE/DX = 0.0 ! ! A26 A(15,14,21) 109.438 -DE/DX = 0.0 ! ! A27 A(14,15,16) 119.7441 -DE/DX = 0.0 ! ! A28 A(14,15,20) 121.5398 -DE/DX = 0.0 ! ! A29 A(16,15,20) 118.3527 -DE/DX = 0.0 ! ! A30 A(15,16,17) 119.0564 -DE/DX = 0.0 ! ! A31 A(15,16,34) 121.7404 -DE/DX = 0.0 ! ! A32 A(17,16,34) 119.1237 -DE/DX = 0.0 ! ! A33 A(2,17,16) 118.4196 -DE/DX = 0.0 ! ! A34 A(2,17,18) 119.5761 -DE/DX = 0.0 ! ! A35 A(16,17,18) 121.9671 -DE/DX = 0.0 ! ! A36 A(17,18,19) 118.1227 -DE/DX = 0.0 ! ! A37 A(17,18,35) 118.652 -DE/DX = 0.0 ! ! A38 A(19,18,35) 123.1854 -DE/DX = 0.0 ! ! A39 A(18,19,20) 120.4624 -DE/DX = 0.0 ! ! A40 A(3,20,15) 117.7736 -DE/DX = 0.0 ! ! A41 A(3,20,19) 120.2034 -DE/DX = 0.0 ! ! A42 A(15,20,19) 121.9266 -DE/DX = 0.0 ! ! A43 A(14,21,22) 127.9538 -DE/DX = 0.0 ! ! A44 A(14,21,36) 117.0463 -DE/DX = 0.0 ! ! A45 A(22,21,36) 114.9859 -DE/DX = 0.0 ! ! A46 A(1,22,9) 112.719 -DE/DX = 0.0 ! ! A47 A(1,22,21) 125.2452 -DE/DX = 0.0 ! ! A48 A(9,22,21) 121.9523 -DE/DX = 0.0 ! ! A49 A(1,23,24) 111.8677 -DE/DX = 0.0 ! ! A50 A(1,23,37) 120.227 -DE/DX = 0.0 ! ! A51 A(24,23,37) 127.9026 -DE/DX = 0.0 ! ! A52 A(9,24,23) 114.7696 -DE/DX = 0.0 ! ! A53 A(9,24,25) 120.2469 -DE/DX = 0.0 ! ! A54 A(23,24,25) 124.9825 -DE/DX = 0.0 ! ! A55 A(24,25,26) 121.4617 -DE/DX = 0.0 ! ! A56 A(24,25,30) 119.5054 -DE/DX = 0.0 ! ! A57 A(26,25,30) 119.0327 -DE/DX = 0.0 ! ! A58 A(25,26,27) 120.732 -DE/DX = 0.0 ! ! A59 A(25,26,38) 120.5261 -DE/DX = 0.0 ! ! A60 A(27,26,38) 118.7411 -DE/DX = 0.0 ! ! A61 A(26,27,28) 119.7783 -DE/DX = 0.0 ! ! A62 A(26,27,39) 120.3698 -DE/DX = 0.0 ! ! A63 A(28,27,39) 119.8518 -DE/DX = 0.0 ! ! A64 A(27,28,29) 119.9401 -DE/DX = 0.0 ! ! A65 A(27,28,31) 119.9763 -DE/DX = 0.0 ! ! A66 A(29,28,31) 120.0835 -DE/DX = 0.0 ! ! A67 A(28,29,30) 119.7718 -DE/DX = 0.0 ! ! A68 A(28,29,40) 119.8049 -DE/DX = 0.0 ! ! A69 A(30,29,40) 120.4233 -DE/DX = 0.0 ! ! A70 A(25,30,29) 120.7449 -DE/DX = 0.0 ! ! A71 A(25,30,41) 118.9564 -DE/DX = 0.0 ! ! A72 A(29,30,41) 120.2987 -DE/DX = 0.0 ! ! A73 L(10,31,28,39,-1) 179.9949 -DE/DX = 0.0 ! ! A74 L(10,31,28,39,-2) 180.0093 -DE/DX = 0.0 ! ! D1 D(23,1,22,9) -0.8356 -DE/DX = 0.0 ! ! D2 D(23,1,22,21) 175.8821 -DE/DX = 0.0 ! ! D3 D(22,1,23,24) 0.305 -DE/DX = 0.0 ! ! D4 D(22,1,23,37) 179.7612 -DE/DX = 0.0 ! ! D5 D(5,4,14,13) -170.8479 -DE/DX = 0.0 ! ! D6 D(5,4,14,15) -53.7256 -DE/DX = 0.0 ! ! D7 D(5,4,14,21) 69.3217 -DE/DX = 0.0 ! ! D8 D(12,6,11,7) 0.1876 -DE/DX = 0.0 ! ! D9 D(12,6,11,32) 179.5942 -DE/DX = 0.0 ! ! D10 D(11,6,12,8) -0.6766 -DE/DX = 0.0 ! ! D11 D(11,6,12,33) 179.5452 -DE/DX = 0.0 ! ! D12 D(11,7,8,12) -0.7635 -DE/DX = 0.0 ! ! D13 D(11,7,8,13) -173.7686 -DE/DX = 0.0 ! ! D14 D(8,7,11,6) 0.357 -DE/DX = 0.0 ! ! D15 D(8,7,11,32) -179.0615 -DE/DX = 0.0 ! ! D16 D(7,8,12,6) 0.9582 -DE/DX = 0.0 ! ! D17 D(7,8,12,33) -179.2511 -DE/DX = 0.0 ! ! D18 D(13,8,12,6) 173.1931 -DE/DX = 0.0 ! ! D19 D(13,8,12,33) -7.0163 -DE/DX = 0.0 ! ! D20 D(7,8,13,14) 98.8865 -DE/DX = 0.0 ! ! D21 D(7,8,13,42) -22.4574 -DE/DX = 0.0 ! ! D22 D(7,8,13,43) -141.5998 -DE/DX = 0.0 ! ! D23 D(12,8,13,14) -72.6151 -DE/DX = 0.0 ! ! D24 D(12,8,13,42) 166.0411 -DE/DX = 0.0 ! ! D25 D(12,8,13,43) 46.8986 -DE/DX = 0.0 ! ! D26 D(24,9,22,1) 1.1452 -DE/DX = 0.0 ! ! D27 D(24,9,22,21) -175.6955 -DE/DX = 0.0 ! ! D28 D(22,9,24,23) -0.9297 -DE/DX = 0.0 ! ! D29 D(22,9,24,25) 179.4185 -DE/DX = 0.0 ! ! D30 D(8,13,14,4) 68.0491 -DE/DX = 0.0 ! ! D31 D(8,13,14,15) -50.7956 -DE/DX = 0.0 ! ! D32 D(8,13,14,21) -171.0838 -DE/DX = 0.0 ! ! D33 D(42,13,14,4) -172.1677 -DE/DX = 0.0 ! ! D34 D(42,13,14,15) 68.9877 -DE/DX = 0.0 ! ! D35 D(42,13,14,21) -51.3006 -DE/DX = 0.0 ! ! D36 D(43,13,14,4) -52.3128 -DE/DX = 0.0 ! ! D37 D(43,13,14,15) -171.1574 -DE/DX = 0.0 ! ! D38 D(43,13,14,21) 68.5544 -DE/DX = 0.0 ! ! D39 D(4,14,15,16) -4.8396 -DE/DX = 0.0 ! ! D40 D(4,14,15,20) -177.8038 -DE/DX = 0.0 ! ! D41 D(13,14,15,16) 109.4695 -DE/DX = 0.0 ! ! D42 D(13,14,15,20) -63.4946 -DE/DX = 0.0 ! ! D43 D(21,14,15,16) -129.4728 -DE/DX = 0.0 ! ! D44 D(21,14,15,20) 57.563 -DE/DX = 0.0 ! ! D45 D(4,14,21,22) 11.95 -DE/DX = 0.0 ! ! D46 D(4,14,21,36) -169.4895 -DE/DX = 0.0 ! ! D47 D(13,14,21,22) -104.0471 -DE/DX = 0.0 ! ! D48 D(13,14,21,36) 74.5133 -DE/DX = 0.0 ! ! D49 D(15,14,21,22) 136.0446 -DE/DX = 0.0 ! ! D50 D(15,14,21,36) -45.395 -DE/DX = 0.0 ! ! D51 D(14,15,16,17) -174.1949 -DE/DX = 0.0 ! ! D52 D(14,15,16,34) 2.534 -DE/DX = 0.0 ! ! D53 D(20,15,16,17) -1.0077 -DE/DX = 0.0 ! ! D54 D(20,15,16,34) 175.7212 -DE/DX = 0.0 ! ! D55 D(14,15,20,3) -0.5984 -DE/DX = 0.0 ! ! D56 D(14,15,20,19) 175.837 -DE/DX = 0.0 ! ! D57 D(16,15,20,3) -173.6573 -DE/DX = 0.0 ! ! D58 D(16,15,20,19) 2.7781 -DE/DX = 0.0 ! ! D59 D(15,16,17,2) -179.8784 -DE/DX = 0.0 ! ! D60 D(15,16,17,18) -2.1064 -DE/DX = 0.0 ! ! D61 D(34,16,17,2) 3.306 -DE/DX = 0.0 ! ! D62 D(34,16,17,18) -178.922 -DE/DX = 0.0 ! ! D63 D(2,17,18,19) -178.7819 -DE/DX = 0.0 ! ! D64 D(2,17,18,35) 3.4416 -DE/DX = 0.0 ! ! D65 D(16,17,18,19) 3.4712 -DE/DX = 0.0 ! ! D66 D(16,17,18,35) -174.3053 -DE/DX = 0.0 ! ! D67 D(17,18,19,20) -1.6929 -DE/DX = 0.0 ! ! D68 D(35,18,19,20) 175.9755 -DE/DX = 0.0 ! ! D69 D(18,19,20,3) 174.9412 -DE/DX = 0.0 ! ! D70 D(18,19,20,15) -1.4093 -DE/DX = 0.0 ! ! D71 D(14,21,22,1) 1.9667 -DE/DX = 0.0 ! ! D72 D(14,21,22,9) 178.3981 -DE/DX = 0.0 ! ! D73 D(36,21,22,1) -176.6188 -DE/DX = 0.0 ! ! D74 D(36,21,22,9) -0.1874 -DE/DX = 0.0 ! ! D75 D(1,23,24,9) 0.2797 -DE/DX = 0.0 ! ! D76 D(1,23,24,25) 179.9127 -DE/DX = 0.0 ! ! D77 D(37,23,24,9) -179.1248 -DE/DX = 0.0 ! ! D78 D(37,23,24,25) 0.5081 -DE/DX = 0.0 ! ! D79 D(9,24,25,26) -176.8314 -DE/DX = 0.0 ! ! D80 D(9,24,25,30) 3.0019 -DE/DX = 0.0 ! ! D81 D(23,24,25,26) 3.5544 -DE/DX = 0.0 ! ! D82 D(23,24,25,30) -176.6123 -DE/DX = 0.0 ! ! D83 D(24,25,26,27) 179.9287 -DE/DX = 0.0 ! ! D84 D(24,25,26,38) 0.2501 -DE/DX = 0.0 ! ! D85 D(30,25,26,27) 0.0946 -DE/DX = 0.0 ! ! D86 D(30,25,26,38) -179.584 -DE/DX = 0.0 ! ! D87 D(24,25,30,29) -179.9364 -DE/DX = 0.0 ! ! D88 D(24,25,30,41) 0.0831 -DE/DX = 0.0 ! ! D89 D(26,25,30,29) -0.099 -DE/DX = 0.0 ! ! D90 D(26,25,30,41) 179.9205 -DE/DX = 0.0 ! ! D91 D(25,26,27,28) -0.0372 -DE/DX = 0.0 ! ! D92 D(25,26,27,39) -179.9198 -DE/DX = 0.0 ! ! D93 D(38,26,27,28) 179.647 -DE/DX = 0.0 ! ! D94 D(38,26,27,39) -0.2356 -DE/DX = 0.0 ! ! D95 D(26,27,28,29) -0.0173 -DE/DX = 0.0 ! ! D96 D(26,27,28,31) -179.9375 -DE/DX = 0.0 ! ! D97 D(39,27,28,29) 179.866 -DE/DX = 0.0 ! ! D98 D(39,27,28,31) -0.0542 -DE/DX = 0.0 ! ! D99 D(27,28,29,30) 0.0129 -DE/DX = 0.0 ! ! D100 D(27,28,29,40) -179.9861 -DE/DX = 0.0 ! ! D101 D(31,28,29,30) 179.9331 -DE/DX = 0.0 ! ! D102 D(31,28,29,40) -0.066 -DE/DX = 0.0 ! ! D103 D(28,29,30,25) 0.0459 -DE/DX = 0.0 ! ! D104 D(28,29,30,41) -179.9739 -DE/DX = 0.0 ! ! D105 D(40,29,30,25) -179.955 -DE/DX = 0.0 ! ! D106 D(40,29,30,41) 0.0252 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.177077 5.356962 7.775486 2 9 0 0.039236 7.367329 1.071622 3 9 0 2.830189 10.167873 4.825000 4 8 0 2.569964 5.935523 5.052581 5 1 0 1.620280 5.753278 5.048675 6 7 0 4.944806 6.169238 1.650252 7 7 0 4.797978 8.215377 2.635298 8 7 0 4.641614 7.222449 3.554108 9 7 0 1.773860 7.737774 8.787030 10 7 0 0.080887 9.098204 16.079154 11 6 0 4.979782 7.523324 1.520149 12 6 0 4.720314 6.019979 2.944843 13 6 0 4.280626 7.531503 4.916622 14 6 0 2.761283 7.335168 5.157443 15 6 0 1.973202 8.100016 4.048429 16 6 0 1.291494 7.382866 3.063455 17 6 0 0.697478 8.073632 2.015938 18 6 0 0.724190 9.467653 1.940310 19 6 0 1.426824 10.158029 2.906411 20 6 0 2.047060 9.487113 3.926031 21 6 0 2.371896 7.854534 6.484028 22 6 0 2.087718 7.135304 7.627240 23 6 0 1.806927 5.512488 9.416761 24 6 0 1.626870 6.853417 9.786948 25 6 0 1.295699 7.314849 11.137721 26 6 0 1.200730 6.420442 12.214223 27 6 0 0.888226 6.873194 13.484866 28 6 0 0.664180 8.241538 13.701723 29 6 0 0.757900 9.145257 12.631256 30 6 0 1.070981 8.681256 11.365649 31 6 0 0.343681 8.712163 15.007655 32 1 0 5.153703 8.020153 0.575518 33 1 0 4.611719 5.090688 3.484718 34 1 0 1.258345 6.300181 3.066980 35 1 0 0.161978 9.958459 1.147144 36 1 0 2.318788 8.932456 6.595678 37 1 0 1.726097 4.633879 10.042348 38 1 0 1.376314 5.359869 12.066741 39 1 0 0.817614 6.176796 14.313044 40 1 0 0.584538 10.202325 12.801376 41 1 0 1.145995 9.371735 10.532845 42 1 0 4.566443 8.563543 5.110797 43 1 0 4.820512 6.868184 5.596907 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.318042 0.000000 3 F 5.681267 5.451633 0.000000 4 O 2.811282 4.929775 4.246445 0.000000 5 H 2.811154 4.574037 4.582855 0.967020 0.000000 6 N 6.770422 5.082799 5.526275 4.155760 4.772292 7 N 6.439037 5.080344 3.532596 4.000629 4.688719 8 N 5.232019 5.231215 3.684013 2.862401 3.677045 9 N 2.618028 7.916670 4.766434 4.222322 4.235222 10 N 9.345684 15.107074 11.634382 11.738116 11.628832 11 C 7.188708 4.963316 4.747255 4.561405 5.183611 12 C 5.499342 5.218888 4.930780 3.012258 3.755989 13 C 4.162529 5.727160 3.010417 2.343502 3.202649 14 C 3.332978 4.909634 2.852978 1.416546 1.953483 15 C 4.632156 3.624697 2.369287 2.459568 2.575311 16 C 5.204977 2.352826 3.636879 2.772346 2.589354 17 C 6.537730 1.350510 4.101844 4.159196 3.928499 18 C 7.284089 2.373845 3.639639 5.056585 4.925596 19 C 6.879028 3.616609 2.377080 4.872614 4.901893 20 C 5.647421 4.083196 1.372905 3.762491 3.922244 21 C 2.818455 5.913781 2.883391 2.402264 2.653383 22 C 1.786746 6.872135 4.195270 2.881129 2.962683 23 C 1.689669 8.729634 6.618455 4.450534 4.378697 24 C 2.566726 8.873645 6.087243 4.913877 4.864317 25 C 3.989332 10.144348 7.095411 6.368298 6.294469 26 C 4.667614 11.242918 8.443873 7.307466 7.208758 27 C 6.046248 12.452051 9.466753 8.649330 8.541629 28 C 6.762390 12.675735 9.338018 9.151906 9.054325 29 C 6.320106 11.717620 8.141115 8.427472 8.351332 30 C 5.016338 10.428705 6.934331 7.045625 6.984193 31 C 8.180647 14.004081 10.582452 10.572113 10.467378 32 H 8.233616 5.179775 5.298067 5.573642 6.134569 33 H 4.940554 5.649224 5.545089 2.709373 3.440014 34 H 4.889148 2.570308 4.529941 2.407474 2.087395 35 H 8.316809 2.595135 4.548606 6.102036 5.918795 36 H 3.767783 6.177472 2.218803 3.380213 3.603929 37 H 2.421754 9.528440 7.685365 5.225339 5.118693 38 H 4.365329 11.256567 8.813255 7.138250 7.033316 39 H 6.727550 13.317600 10.488190 9.427890 9.308714 40 H 7.160537 12.079804 8.286538 9.065944 8.998397 41 H 4.978410 9.734336 6.004152 6.623333 6.587435 42 H 4.805393 6.183968 2.381204 3.300879 4.072017 43 H 3.744028 6.602117 3.930036 2.496221 3.432938 6 7 8 9 10 6 N 0.000000 7 N 2.275644 0.000000 8 N 2.196781 1.361824 0.000000 9 N 7.965476 6.871477 5.989411 0.000000 10 N 15.505798 14.274719 13.460887 7.608679 0.000000 11 C 1.360772 1.324970 2.083716 7.945532 15.441634 12 C 1.322361 2.218472 1.350308 6.764877 14.265689 13 C 3.600843 2.437165 1.443008 4.615894 12.028902 14 C 4.292733 3.359183 2.473668 3.782988 11.383171 15 C 4.278970 3.160634 2.852175 4.756606 12.219476 16 C 4.100819 3.629301 3.389657 5.754819 13.183944 17 C 4.669073 4.149434 4.318182 6.864334 14.113964 18 C 5.364445 4.318212 4.794944 7.139458 14.158293 19 C 5.464850 3.900267 4.401365 6.368653 13.283671 20 C 4.958265 3.294064 3.463920 5.173407 12.317284 21 C 5.729352 4.563858 3.759732 2.382247 9.942932 22 C 6.694820 5.782002 4.808366 1.344095 8.905908 23 C 8.402159 7.889248 6.732765 2.312910 7.760416 24 C 8.813774 7.940841 6.933482 1.342955 6.857186 25 C 10.229393 9.239486 8.289444 2.435827 5.392020 26 C 11.210650 10.388348 9.353101 3.716113 4.833441 27 C 12.530342 11.610372 10.622140 4.858139 3.511808 28 C 12.955931 11.813329 10.946809 5.063534 2.593508 29 C 12.123090 10.821556 10.058581 4.217968 3.514052 30 C 10.756658 9.504030 8.711930 2.834339 4.834383 31 C 14.354687 13.159133 12.323767 6.456859 1.168845 32 H 2.150483 2.099368 3.125790 8.884369 16.348039 33 H 2.153946 3.243438 2.133100 6.570770 13.971701 34 H 3.951488 4.047632 3.540393 5.920423 13.361588 35 H 6.122643 5.171599 5.774631 8.117725 14.956989 36 H 6.244083 4.727070 4.191753 2.554650 9.745358 37 H 9.118371 8.782253 7.569557 3.348473 7.686348 38 H 11.040492 10.431386 9.305714 4.070501 5.634957 39 H 13.318411 12.504753 11.466084 5.821330 3.492354 40 H 12.634290 11.182584 10.528604 4.858340 3.495223 41 H 10.177790 8.777551 8.095774 2.472229 5.654274 42 H 4.225071 2.510562 2.056080 4.689893 11.862164 43 H 4.009995 3.253700 2.080995 4.496127 11.718128 11 12 13 14 15 11 C 0.000000 12 C 2.087372 0.000000 13 C 3.467696 2.523082 0.000000 14 C 4.264628 3.234675 1.550788 0.000000 15 C 3.970428 3.618160 2.530054 1.560762 0.000000 16 C 4.000623 3.691657 3.520117 2.558777 1.396139 17 C 4.345892 4.611244 4.641856 3.830624 2.399831 18 C 4.697553 5.372573 5.025469 4.364308 2.806177 19 C 4.635397 5.288857 4.368498 3.849217 2.416227 20 C 4.271486 4.486651 3.129616 2.580186 1.394445 21 C 5.617015 4.626715 2.490855 1.476885 2.480193 22 C 6.768394 5.486288 3.509027 2.567787 3.708325 23 C 8.744539 7.115554 5.517867 4.730195 5.961706 24 C 8.945991 7.555026 5.587691 4.790750 5.882563 25 C 10.301147 8.973736 6.903535 6.157278 7.164744 26 C 11.395648 9.923167 7.998449 7.284929 8.372447 27 C 12.661673 11.247443 9.238861 8.547967 9.577506 28 C 12.943377 11.708887 9.526848 8.844437 9.742672 29 C 11.996318 10.922211 8.633040 7.946561 8.731232 30 C 10.656144 9.555627 7.294773 6.573500 7.395509 31 C 14.311520 13.111606 10.895983 10.235604 11.096608 32 H 1.081395 3.130850 4.454911 5.214107 4.709891 33 H 3.148448 1.080205 2.849131 3.355564 4.041732 34 H 4.211634 3.475437 3.751201 2.774898 2.171098 35 H 5.411123 6.286634 6.087885 5.451655 3.892531 36 H 5.901486 5.251518 2.937806 2.194459 2.702011 37 H 9.568868 7.826953 6.418326 5.677224 6.928364 38 H 11.353243 9.737921 8.017183 7.318356 8.494587 39 H 13.520168 12.020468 10.105465 9.431050 10.506973 40 H 12.400052 11.478149 9.108441 8.449172 9.108357 41 H 9.967108 9.032597 6.689867 5.970905 6.659519 42 H 3.761071 3.344361 1.088348 2.183960 2.840490 43 H 4.132135 2.786205 1.092821 2.156763 3.467329 16 17 18 19 20 16 C 0.000000 17 C 1.388275 0.000000 18 C 2.435083 1.396326 0.000000 19 C 2.782896 2.381092 1.379734 0.000000 20 C 2.396409 2.732720 2.386095 1.369103 0.000000 21 C 3.618018 4.776558 5.095337 4.358737 3.051914 22 C 4.639331 5.856615 6.296049 5.644455 4.385386 23 C 6.642927 7.909648 8.527190 8.006884 6.782583 24 C 6.752640 7.920940 8.319783 7.635592 6.439198 25 C 8.074554 9.172816 9.463274 8.709496 7.569132 26 C 9.201687 10.343661 10.726876 10.032748 8.877774 27 C 10.441657 11.533159 11.833635 11.089812 9.977315 28 C 10.691286 11.687039 11.825304 10.990602 9.951281 29 C 9.743385 10.669443 10.695859 9.800294 8.806801 30 C 8.406002 9.376877 9.464445 8.594544 7.546527 31 C 12.055261 13.012211 13.094696 12.235352 11.238526 32 H 4.638170 4.683547 4.855769 4.888067 4.798868 33 H 4.056530 5.135812 6.054412 6.012981 5.108893 34 H 1.083198 2.136443 3.404054 3.864862 3.393608 35 H 3.403195 2.143393 1.089075 2.175933 3.390857 36 H 3.991636 4.933583 4.949912 3.988523 2.740164 37 H 7.513372 8.792794 9.487477 9.029252 7.814489 38 H 9.228156 10.432831 10.947317 10.341012 9.151787 39 H 11.323975 12.443120 12.803242 12.096802 10.970861 40 H 10.162492 10.994078 10.886781 9.930847 9.023428 41 H 7.731013 8.626932 8.603417 7.672002 6.668975 42 H 4.038675 4.978660 5.062836 4.154384 2.933248 43 H 4.374614 5.592483 6.075179 5.438655 4.164452 21 22 23 24 25 21 C 0.000000 22 C 1.380212 0.000000 23 C 3.795431 2.432028 0.000000 24 C 3.530805 2.226248 1.402693 0.000000 25 C 4.806904 3.603194 2.543926 1.465327 0.000000 26 C 6.021909 4.726329 3.002939 2.502144 1.402797 27 C 7.223299 5.984920 4.386913 3.771019 2.422846 28 C 7.427059 6.336368 5.207157 4.263698 2.798513 29 C 6.485319 5.554143 4.962907 3.754694 2.422863 30 C 5.119188 4.171262 3.792212 2.478368 1.403395 31 C 8.803489 7.745882 6.605839 5.688348 4.223176 32 H 6.532715 7.740155 9.780433 9.932284 11.266844 33 H 4.653118 5.264173 6.575249 7.192679 8.631995 34 H 3.915639 4.709699 6.421926 6.752766 8.134360 35 H 6.147565 7.326003 9.532003 9.296956 10.396423 36 H 1.084989 2.085011 4.462812 3.871093 4.928846 37 H 4.842657 3.495804 1.081594 2.236386 2.927915 38 H 6.195258 4.833987 2.689073 2.736954 2.165992 39 H 8.156230 6.872545 5.039209 4.647392 3.406817 40 H 6.972493 6.199827 5.911381 4.624762 3.407494 41 H 4.494180 3.785632 4.071396 2.670118 2.149202 42 H 2.684118 3.810043 5.955266 5.782042 6.969994 43 H 2.784886 3.414933 5.050831 5.268397 6.582130 26 27 28 29 30 26 C 0.000000 27 C 1.384622 0.000000 28 C 2.411832 1.403421 0.000000 29 C 2.791887 2.430619 1.404063 0.000000 30 C 2.418304 2.791696 2.411655 1.383863 0.000000 31 C 3.713460 2.448923 1.424663 2.450801 3.714045 32 H 12.395343 13.644086 13.874513 12.881372 11.555631 33 H 9.466115 10.818719 11.397285 10.721502 9.356179 34 H 9.148215 10.440196 10.826804 9.991010 8.635540 35 H 11.665196 12.738355 12.681383 11.528280 10.338055 36 H 6.255263 7.331302 7.328778 6.237777 4.936877 37 H 2.860919 4.191359 5.247275 5.290783 4.308313 38 H 1.085078 2.130601 3.388852 3.876889 3.408279 39 H 2.147369 1.084359 2.158799 3.412292 3.876035 40 H 3.876479 3.412111 2.159087 1.084615 2.147461 41 H 3.397081 3.876027 3.398718 2.145982 1.084413 42 H 8.147365 9.301161 9.441153 8.449893 7.166260 43 H 7.555935 8.813784 9.211365 8.436346 7.115097 31 32 33 34 35 31 C 0.000000 32 H 15.228322 0.000000 33 H 12.810516 4.164008 0.000000 34 H 12.216137 4.933507 3.589219 0.000000 35 H 13.917616 5.385267 6.997117 4.274434 0.000000 36 H 8.643549 6.716499 5.449292 4.528258 5.949036 37 H 6.572500 10.622439 7.178997 7.186872 10.484382 38 H 4.577465 12.385232 9.175588 9.049520 11.910467 39 H 2.671176 14.523059 11.525081 11.255373 13.713925 40 H 2.673250 13.232942 11.364292 10.509006 11.664439 41 H 4.593764 10.818358 8.945094 8.073798 9.455364 42 H 10.761116 4.605313 3.834958 4.499279 6.087335 43 H 10.583216 5.162597 2.768471 4.405928 7.145078 36 37 38 39 40 36 H 0.000000 37 H 5.541533 0.000000 38 H 6.601830 2.178893 0.000000 39 H 8.330962 4.630851 2.454667 0.000000 40 H 6.567410 6.318464 4.961449 4.306315 0.000000 41 H 4.131549 4.798374 4.301273 4.960380 2.480190 42 H 2.718992 6.915925 8.296120 10.219179 8.813976 43 H 3.393727 5.859135 7.483065 9.616249 8.998019 41 42 43 41 H 0.000000 42 H 6.461520 0.000000 43 H 6.643292 1.781880 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): 0.3450499 0.0570237 0.0542927 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -88.60639 -24.52949 -24.52645 -19.02770 -14.28583 Alpha occ. eigenvalues -- -14.22043 -14.21956 -14.20161 -14.18955 -10.17515 Alpha occ. eigenvalues -- -10.15805 -10.15141 -10.14416 -10.13936 -10.13227 Alpha occ. eigenvalues -- -10.13142 -10.12832 -10.12120 -10.11760 -10.11713 Alpha occ. eigenvalues -- -10.11207 -10.10823 -10.09920 -10.09857 -10.09784 Alpha occ. eigenvalues -- -10.09446 -10.08964 -10.07904 -10.07455 -10.05547 Alpha occ. eigenvalues -- -7.95946 -5.87080 -5.86665 -5.86328 -1.20202 Alpha occ. eigenvalues -- -1.19394 -1.05138 -1.04114 -0.95914 -0.88061 Alpha occ. eigenvalues -- -0.87752 -0.85124 -0.83745 -0.81712 -0.79999 Alpha occ. eigenvalues -- -0.79803 -0.77384 -0.74181 -0.74048 -0.71625 Alpha occ. eigenvalues -- -0.70900 -0.68478 -0.63899 -0.62615 -0.60058 Alpha occ. eigenvalues -- -0.59714 -0.58295 -0.57705 -0.56733 -0.55830 Alpha occ. eigenvalues -- -0.54474 -0.53273 -0.51477 -0.50974 -0.49905 Alpha occ. eigenvalues -- -0.49155 -0.47872 -0.46727 -0.46171 -0.45843 Alpha occ. eigenvalues -- -0.44506 -0.43480 -0.42616 -0.42481 -0.41963 Alpha occ. eigenvalues -- -0.41718 -0.40866 -0.40669 -0.40172 -0.39653 Alpha occ. eigenvalues -- -0.39098 -0.39025 -0.38567 -0.38192 -0.37961 Alpha occ. eigenvalues -- -0.37233 -0.35559 -0.35156 -0.34011 -0.33864 Alpha occ. eigenvalues -- -0.33623 -0.33515 -0.32545 -0.31846 -0.31255 Alpha occ. eigenvalues -- -0.30562 -0.29948 -0.29432 -0.28429 -0.27542 Alpha occ. eigenvalues -- -0.27264 -0.25923 -0.25346 -0.24967 -0.24033 Alpha occ. eigenvalues -- -0.23795 -0.21413 -0.17881 Alpha virt. eigenvalues -- -0.16838 -0.09786 -0.05239 -0.04202 -0.03082 Alpha virt. eigenvalues -- -0.02468 -0.01511 -0.01370 -0.00238 0.00518 Alpha virt. eigenvalues -- 0.01790 0.04813 0.06867 0.07121 0.08308 Alpha virt. eigenvalues -- 0.08842 0.10255 0.10603 0.10846 0.11823 Alpha virt. eigenvalues -- 0.12967 0.13216 0.13357 0.13618 0.14159 Alpha virt. eigenvalues -- 0.14886 0.15489 0.15751 0.16550 0.16759 Alpha virt. eigenvalues -- 0.17820 0.18277 0.19125 0.19621 0.20368 Alpha virt. eigenvalues -- 0.21240 0.21662 0.23047 0.23720 0.23968 Alpha virt. eigenvalues -- 0.25167 0.27256 0.27614 0.28153 0.28342 Alpha virt. eigenvalues -- 0.30677 0.31192 0.32328 0.33606 0.34340 Alpha virt. eigenvalues -- 0.35217 0.36443 0.36796 0.37832 0.38625 Alpha virt. eigenvalues -- 0.39002 0.39962 0.42725 0.44120 0.44978 Alpha virt. eigenvalues -- 0.46021 0.47167 0.47686 0.48509 0.48855 Alpha virt. eigenvalues -- 0.49266 0.50336 0.51001 0.51829 0.52038 Alpha virt. eigenvalues -- 0.52678 0.53168 0.53226 0.53595 0.54240 Alpha virt. eigenvalues -- 0.54630 0.55057 0.55520 0.56488 0.56593 Alpha virt. eigenvalues -- 0.57251 0.57690 0.57855 0.58365 0.58910 Alpha virt. eigenvalues -- 0.59346 0.59591 0.60096 0.60575 0.61075 Alpha virt. eigenvalues -- 0.62154 0.62601 0.63192 0.63964 0.64292 Alpha virt. eigenvalues -- 0.64624 0.64717 0.65344 0.65542 0.65865 Alpha virt. eigenvalues -- 0.68980 0.69066 0.69323 0.69669 0.70840 Alpha virt. eigenvalues -- 0.70991 0.71284 0.72289 0.73312 0.74172 Alpha virt. eigenvalues -- 0.74520 0.75068 0.75482 0.75946 0.76439 Alpha virt. eigenvalues -- 0.76887 0.77381 0.77766 0.77961 0.79175 Alpha virt. eigenvalues -- 0.79972 0.80617 0.81105 0.81448 0.82247 Alpha virt. eigenvalues -- 0.82691 0.82803 0.83722 0.84137 0.84537 Alpha virt. eigenvalues -- 0.85011 0.85730 0.86306 0.86566 0.86890 Alpha virt. eigenvalues -- 0.87685 0.88642 0.89120 0.89707 0.90907 Alpha virt. eigenvalues -- 0.91248 0.91732 0.92642 0.93927 0.95311 Alpha virt. eigenvalues -- 0.96767 0.97072 0.98353 0.99019 1.00571 Alpha virt. eigenvalues -- 1.01042 1.01972 1.03378 1.04522 1.05796 Alpha virt. eigenvalues -- 1.06864 1.08424 1.09772 1.10211 1.12183 Alpha virt. eigenvalues -- 1.12889 1.14306 1.15180 1.16021 1.16891 Alpha virt. eigenvalues -- 1.18349 1.19405 1.19583 1.20592 1.21265 Alpha virt. eigenvalues -- 1.21677 1.22799 1.23299 1.24152 1.25798 Alpha virt. eigenvalues -- 1.26897 1.27250 1.27735 1.28286 1.29627 Alpha virt. eigenvalues -- 1.30090 1.31749 1.32540 1.32869 1.33020 Alpha virt. eigenvalues -- 1.33237 1.33628 1.35439 1.35646 1.36105 Alpha virt. eigenvalues -- 1.36613 1.37668 1.38879 1.39577 1.39977 Alpha virt. eigenvalues -- 1.40871 1.43215 1.43897 1.44648 1.45238 Alpha virt. eigenvalues -- 1.46706 1.46944 1.47541 1.48834 1.49561 Alpha virt. eigenvalues -- 1.50365 1.51445 1.53137 1.53591 1.55627 Alpha virt. eigenvalues -- 1.56549 1.58090 1.60822 1.61468 1.63497 Alpha virt. eigenvalues -- 1.65657 1.66973 1.67880 1.68113 1.71159 Alpha virt. eigenvalues -- 1.71548 1.72425 1.73991 1.74617 1.74846 Alpha virt. eigenvalues -- 1.75557 1.76805 1.77523 1.78213 1.79044 Alpha virt. eigenvalues -- 1.79475 1.80860 1.81507 1.82333 1.83028 Alpha virt. eigenvalues -- 1.83506 1.85433 1.85580 1.85816 1.86727 Alpha virt. eigenvalues -- 1.87566 1.87924 1.89239 1.90282 1.90664 Alpha virt. eigenvalues -- 1.91189 1.91309 1.91815 1.93112 1.93789 Alpha virt. eigenvalues -- 1.94905 1.95808 1.96088 1.96513 1.96991 Alpha virt. eigenvalues -- 1.99210 1.99380 2.00654 2.01159 2.01724 Alpha virt. eigenvalues -- 2.03019 2.04323 2.05148 2.05169 2.06472 Alpha virt. eigenvalues -- 2.07083 2.07366 2.09007 2.10009 2.10636 Alpha virt. eigenvalues -- 2.11599 2.13158 2.13584 2.15239 2.16247 Alpha virt. eigenvalues -- 2.17662 2.19686 2.21873 2.23083 2.23645 Alpha virt. eigenvalues -- 2.24159 2.25637 2.25817 2.27554 2.28222 Alpha virt. eigenvalues -- 2.28789 2.30025 2.30504 2.31213 2.31762 Alpha virt. eigenvalues -- 2.32391 2.33205 2.35141 2.36513 2.37590 Alpha virt. eigenvalues -- 2.38041 2.39148 2.40119 2.40380 2.40850 Alpha virt. eigenvalues -- 2.41700 2.44358 2.45122 2.45682 2.46779 Alpha virt. eigenvalues -- 2.47768 2.48209 2.48946 2.49442 2.51225 Alpha virt. eigenvalues -- 2.51846 2.52935 2.53660 2.54178 2.55186 Alpha virt. eigenvalues -- 2.56400 2.57593 2.57852 2.61156 2.61441 Alpha virt. eigenvalues -- 2.61661 2.62824 2.63222 2.64104 2.64686 Alpha virt. eigenvalues -- 2.65358 2.65899 2.66115 2.67877 2.68312 Alpha virt. eigenvalues -- 2.69341 2.69613 2.71411 2.72796 2.73440 Alpha virt. eigenvalues -- 2.74232 2.77090 2.78591 2.80301 2.81112 Alpha virt. eigenvalues -- 2.83070 2.83348 2.85048 2.85622 2.86624 Alpha virt. eigenvalues -- 2.88081 2.91012 2.92494 2.93838 2.96755 Alpha virt. eigenvalues -- 2.97930 2.99790 3.01477 3.02679 3.07363 Alpha virt. eigenvalues -- 3.10223 3.10648 3.11531 3.12407 3.16980 Alpha virt. eigenvalues -- 3.18950 3.21198 3.22110 3.24380 3.26579 Alpha virt. eigenvalues -- 3.30365 3.30703 3.35429 3.37945 3.40316 Alpha virt. eigenvalues -- 3.45025 3.45226 3.45976 3.47727 3.48712 Alpha virt. eigenvalues -- 3.49187 3.54066 3.55185 3.57081 3.70920 Alpha virt. eigenvalues -- 3.85645 3.89257 4.01411 4.11786 4.12862 Alpha virt. eigenvalues -- 4.13730 4.17054 4.18675 4.20318 4.22367 Alpha virt. eigenvalues -- 4.23132 4.25837 4.26650 4.30173 4.32650 Alpha virt. eigenvalues -- 4.36589 4.39789 4.42085 4.46247 4.49815 Alpha virt. eigenvalues -- 4.50648 4.51162 4.55555 4.61161 4.71098 Alpha virt. eigenvalues -- 4.73609 4.78722 4.87415 4.99439 5.25674 Alpha virt. eigenvalues -- 5.53704 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 15.276400 -0.000000 -0.000004 0.018417 -0.003629 0.000000 2 F -0.000000 9.159163 0.000000 0.000000 0.000001 0.000000 3 F -0.000004 0.000000 9.190049 0.000010 0.000002 -0.000000 4 O 0.018417 0.000000 0.000010 8.254663 0.287006 -0.000067 5 H -0.003629 0.000001 0.000002 0.287006 0.369755 0.000004 6 N 0.000000 0.000000 -0.000000 -0.000067 0.000004 6.795509 7 N 0.000000 0.000000 -0.000061 0.000113 -0.000001 -0.069197 8 N -0.000033 -0.000000 -0.000417 -0.000777 -0.000183 -0.082263 9 N -0.069350 -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 0.443096 12 C 0.000008 -0.000000 -0.000011 0.003160 -0.000262 0.499950 13 C -0.000354 0.000000 -0.001455 -0.068506 0.007890 0.005593 14 C -0.001092 -0.000022 -0.002639 0.184577 -0.017601 -0.000030 15 C 0.000635 0.003906 -0.055031 -0.036608 -0.005078 -0.000083 16 C 0.000007 -0.036401 0.002222 -0.001933 0.001871 -0.000371 17 C -0.000004 0.245368 0.000102 0.000908 0.000040 -0.000042 18 C 0.000000 -0.039179 0.002032 -0.000004 -0.000024 -0.000001 19 C -0.000001 0.003957 -0.036602 -0.000096 0.000018 0.000004 20 C -0.000043 0.000037 0.222471 0.002174 0.000246 0.000021 21 C -0.070578 0.000000 -0.001283 -0.050974 -0.004369 -0.000001 22 C 0.245526 0.000000 0.000805 -0.006722 0.001223 0.000000 23 C 0.301880 0.000000 0.000000 0.000571 -0.000114 0.000000 24 C -0.074441 0.000000 -0.000000 0.000022 -0.000001 -0.000000 25 C 0.001576 0.000000 0.000000 0.000000 0.000000 0.000000 26 C 0.000132 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 0.000103 -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 -0.039381 33 H 0.000031 0.000000 0.000000 0.003131 -0.000115 -0.027374 34 H -0.000004 -0.001142 -0.000018 0.008623 -0.001437 0.000045 35 H -0.000000 -0.000073 -0.000012 -0.000000 0.000000 0.000000 36 H 0.003985 -0.000000 0.015017 0.002600 0.000016 -0.000000 37 H -0.028240 0.000000 0.000000 -0.000000 -0.000000 0.000000 38 H 0.000019 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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-0.008034 -0.000144 -0.000129 -0.008780 0.000000 25 C -0.003297 -0.034790 0.001439 0.001541 -0.036021 0.000000 26 C 0.001475 0.371912 -0.024102 0.000418 0.003510 0.000000 27 C 0.000081 -0.025614 0.376309 0.003227 0.000466 -0.000000 28 C -0.000000 0.002361 -0.035480 -0.036156 0.002456 0.000000 29 C 0.000000 0.000537 0.003125 0.376690 -0.029902 -0.000000 30 C -0.000164 0.003605 0.000492 -0.024125 0.376351 0.000000 31 C 0.000000 -0.000169 -0.003419 -0.003587 -0.000148 0.000000 32 H 0.000000 -0.000000 0.000000 -0.000000 -0.000000 -0.000019 33 H -0.000000 0.000000 0.000000 0.000000 -0.000000 -0.000097 34 H -0.000000 0.000000 -0.000000 0.000000 0.000000 -0.000004 35 H 0.000000 -0.000000 0.000000 -0.000000 -0.000000 -0.000000 36 H 0.000001 0.000000 0.000000 -0.000000 0.000058 -0.000051 37 H 0.434928 0.000610 0.000001 0.000000 -0.000005 0.000000 38 H 0.000610 0.523773 -0.003625 0.000016 -0.000138 0.000000 39 H 0.000001 -0.003625 0.492898 -0.000131 0.000016 0.000000 40 H 0.000000 0.000016 -0.000131 0.494156 -0.003438 0.000000 41 H -0.000005 -0.000138 0.000016 -0.003438 0.502151 0.000000 42 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.490916 43 H 0.000000 -0.000000 0.000000 -0.000000 -0.000000 -0.018298 43 1 S 0.000668 2 F -0.000000 3 F 0.000139 4 O -0.001511 5 H -0.000192 6 N 0.000078 7 N 0.002472 8 N -0.035674 9 N -0.000021 10 N 0.000000 11 C -0.000243 12 C -0.001463 13 C 0.390507 14 C -0.039099 15 C 0.005326 16 C 0.000021 17 C -0.000001 18 C -0.000000 19 C -0.000001 20 C 0.000030 21 C -0.002800 22 C 0.001088 23 C -0.000004 24 C -0.000002 25 C 0.000000 26 C 0.000000 27 C -0.000000 28 C -0.000000 29 C -0.000000 30 C 0.000000 31 C 0.000000 32 H 0.000005 33 H 0.000527 34 H -0.000010 35 H -0.000000 36 H 0.000125 37 H 0.000000 38 H -0.000000 39 H 0.000000 40 H -0.000000 41 H -0.000000 42 H -0.018298 43 H 0.506301 Mulliken charges: 1 1 S 0.398317 2 F -0.335613 3 F -0.345102 4 O -0.601705 5 H 0.365114 6 N -0.525313 7 N -0.301847 8 N -0.272994 9 N -0.512492 10 N -0.525822 11 C 0.189594 12 C 0.264208 13 C -0.083471 14 C 0.234676 15 C -0.013069 16 C -0.248283 17 C 0.413204 18 C -0.248500 19 C -0.192558 20 C 0.353787 21 C -0.120378 22 C 0.076645 23 C -0.377225 24 C 0.318965 25 C 0.065734 26 C -0.158890 27 C -0.136984 28 C 0.063380 29 C -0.131213 30 C -0.145939 31 C 0.279032 32 H 0.173812 33 H 0.201025 34 H 0.161161 35 H 0.162196 36 H 0.208388 37 H 0.233863 38 H 0.165967 39 H 0.191911 40 H 0.190826 41 H 0.180028 42 H 0.193536 43 H 0.192030 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 0.398317 2 F -0.335613 3 F -0.345102 4 O -0.236591 6 N -0.525313 7 N -0.301847 8 N -0.272994 9 N -0.512492 10 N -0.525822 11 C 0.363406 12 C 0.465233 13 C 0.302094 14 C 0.234676 15 C -0.013069 16 C -0.087122 17 C 0.413204 18 C -0.086304 19 C -0.192558 20 C 0.353787 21 C 0.088010 22 C 0.076645 23 C -0.143362 24 C 0.318965 25 C 0.065734 26 C 0.007078 27 C 0.054927 28 C 0.063380 29 C 0.059613 30 C 0.034088 31 C 0.279032 Electronic spatial extent (au): = 102079.0491 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0340 Y= -9.0129 Z= 5.8650 Tot= 10.7533 Quadrupole moment (field-independent basis, Debye-Ang): XX= -182.6021 YY= -310.1440 ZZ= -191.7293 XY= -12.8112 XZ= 35.3241 YZ= -38.1470 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 45.5564 YY= -81.9856 ZZ= 36.4292 XY= -12.8112 XZ= 35.3241 YZ= -38.1470 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -1150.6094 YYY= -5579.5206 ZZZ= -5349.8384 XYY= -574.3890 XXY= -1403.9737 XXZ= -1150.7894 XZZ= 34.8154 YZZ= -2372.1314 YYZ= -2037.7749 XYZ= 161.3891 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -7395.6210 YYYY= -80045.7754 ZZZZ= -114840.9879 XXXY= -8429.5377 XXXZ= -5575.4998 YYYX= -10716.0210 YYYZ= -37726.3698 ZZZX= -1508.3805 ZZZY= -53110.4850 XXYY= -12419.8725 XXZZ= -12400.5027 YYZZ= -36168.5099 XXYZ= -9004.9406 YYXZ= -1352.1096 ZZXY= -412.2326 N-N= 2.809461756380D+03 E-N=-9.726507423202D+03 KE= 1.743365021484D+03 1\1\GINC-JACOL-X399-AORUS-GAMING-7\FOpt\RM06L\6-31G(d,p)\C21H13F2N5O1S 1\JACOL\24-Feb-2023\0\\# m06l/6-31g(d,p) nosymm opt=vtight freq int=ul trafine scrf(cpcm, solvent=acetone)\\gaussian input\\0,1\S,2.177077225 1,5.3569617058,7.7754862865\F,0.0392361549,7.3673290833,1.0716223463\F ,2.8301885536,10.1678730256,4.8249995514\O,2.569963521,5.9355233491,5. 0525806771\H,1.6202799229,5.7532777443,5.0486751897\N,4.9448057771,6.1 692379308,1.6502519306\N,4.7979784014,8.2153765176,2.635298056\N,4.641 6143149,7.2224492581,3.5541076047\N,1.7738599918,7.7377739288,8.787029 8845\N,0.0808871648,9.0982037911,16.0791541321\C,4.979781992,7.5233243 706,1.5201487737\C,4.7203141397,6.0199791931,2.9448425105\C,4.28062580 03,7.5315028107,4.9166219463\C,2.7612833206,7.3351677223,5.1574432419\ C,1.97320193,8.1000158196,4.0484288759\C,1.2914944481,7.3828655409,3.0 634549792\C,0.6974777714,8.0736323655,2.0159377726\C,0.7241904136,9.46 76528898,1.9403098391\C,1.4268243882,10.1580294419,2.9064114008\C,2.04 70603142,9.4871134525,3.9260306791\C,2.3718962755,7.8545343277,6.48402 75189\C,2.0877178839,7.1353035293,7.627239857\C,1.8069268178,5.5124879 281,9.4167611488\C,1.6268696049,6.8534167139,9.7869476518\C,1.29569939 3,7.3148490278,11.1377210568\C,1.2007297889,6.4204415485,12.2142225445 \C,0.8882263381,6.8731935559,13.4848661074\C,0.6641796567,8.2415376311 ,13.7017233934\C,0.7579002879,9.1452567429,12.6312557636\C,1.070981029 4,8.6812557946,11.3656494288\C,0.3436813227,8.7121628855,15.0076554816 \H,5.153702527,8.0201528677,0.5755176868\H,4.6117188975,5.0906875479,3 .4847183936\H,1.2583450445,6.3001810759,3.0669795218\H,0.1619778701,9. 958459061,1.1471444279\H,2.3187881202,8.9324556764,6.5956776777\H,1.72 60974092,4.6338787796,10.0423480862\H,1.376313943,5.3598692894,12.0667 408415\H,0.8176138617,6.1767959178,14.3130437577\H,0.5845380669,10.202 3253303,12.8013755444\H,1.1459951868,9.3717352575,10.5328449851\H,4.56 64428088,8.563542812,5.1107970348\H,4.8205123197,6.8681837574,5.596907 4119\\Version=ES64L-G16RevA.03\HF=-1754.6165723\RMSD=2.754e-09\RMSF=1. 368e-06\Dipole=-0.013359,-3.5459663,2.3074816\Quadrupole=33.870054,-60 .9542668,27.0842128,-9.5248123,26.2626129,-28.3613856\PG=C01 [X(C21H13 F2N5O1S1)]\\@ TWO ROADS DIVERGED IN A WOOD, AND I-- I TOOK THE ONE LESS TRAVELED BY, AND THAT HAS MADE ALL THE DIFFERENCE. -- ROBERT FROST Job cpu time: 0 days 7 hours 13 minutes 12.4 seconds. Elapsed time: 0 days 1 hours 48 minutes 31.3 seconds. File lengths (MBytes): RWF= 269 Int= 0 D2E= 0 Chk= 26 Scr= 1 Normal termination of Gaussian 16 at Fri Feb 24 01:08:04 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-127091.chk" -------------- gaussian input -------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. (old form). S,0,2.1770772251,5.3569617058,7.7754862865 F,0,0.0392361549,7.3673290833,1.0716223463 F,0,2.8301885536,10.1678730256,4.8249995514 O,0,2.569963521,5.9355233491,5.0525806771 H,0,1.6202799229,5.7532777443,5.0486751897 N,0,4.9448057771,6.1692379308,1.6502519306 N,0,4.7979784014,8.2153765176,2.635298056 N,0,4.6416143149,7.2224492581,3.5541076047 N,0,1.7738599918,7.7377739288,8.7870298845 N,0,0.0808871648,9.0982037911,16.0791541321 C,0,4.979781992,7.5233243706,1.5201487737 C,0,4.7203141397,6.0199791931,2.9448425105 C,0,4.2806258003,7.5315028107,4.9166219463 C,0,2.7612833206,7.3351677223,5.1574432419 C,0,1.97320193,8.1000158196,4.0484288759 C,0,1.2914944481,7.3828655409,3.0634549792 C,0,0.6974777714,8.0736323655,2.0159377726 C,0,0.7241904136,9.4676528898,1.9403098391 C,0,1.4268243882,10.1580294419,2.9064114008 C,0,2.0470603142,9.4871134525,3.9260306791 C,0,2.3718962755,7.8545343277,6.4840275189 C,0,2.0877178839,7.1353035293,7.627239857 C,0,1.8069268178,5.5124879281,9.4167611488 C,0,1.6268696049,6.8534167139,9.7869476518 C,0,1.295699393,7.3148490278,11.1377210568 C,0,1.2007297889,6.4204415485,12.2142225445 C,0,0.8882263381,6.8731935559,13.4848661074 C,0,0.6641796567,8.2415376311,13.7017233934 C,0,0.7579002879,9.1452567429,12.6312557636 C,0,1.0709810294,8.6812557946,11.3656494288 C,0,0.3436813227,8.7121628855,15.0076554816 H,0,5.153702527,8.0201528677,0.5755176868 H,0,4.6117188975,5.0906875479,3.4847183936 H,0,1.2583450445,6.3001810759,3.0669795218 H,0,0.1619778701,9.958459061,1.1471444279 H,0,2.3187881202,8.9324556764,6.5956776777 H,0,1.7260974092,4.6338787796,10.0423480862 H,0,1.376313943,5.3598692894,12.0667408415 H,0,0.8176138617,6.1767959178,14.3130437577 H,0,0.5845380669,10.2023253303,12.8013755444 H,0,1.1459951868,9.3717352575,10.5328449851 H,0,4.5664428088,8.563542812,5.1107970348 H,0,4.8205123197,6.8681837574,5.5969074119 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,22) 1.7867 calculate D2E/DX2 analytically ! ! R2 R(1,23) 1.6897 calculate D2E/DX2 analytically ! ! R3 R(2,17) 1.3505 calculate D2E/DX2 analytically ! ! R4 R(3,20) 1.3729 calculate D2E/DX2 analytically ! ! R5 R(4,5) 0.967 calculate D2E/DX2 analytically ! ! R6 R(4,14) 1.4165 calculate D2E/DX2 analytically ! ! R7 R(6,11) 1.3608 calculate D2E/DX2 analytically ! ! R8 R(6,12) 1.3224 calculate D2E/DX2 analytically ! ! R9 R(7,8) 1.3618 calculate D2E/DX2 analytically ! ! R10 R(7,11) 1.325 calculate D2E/DX2 analytically ! ! R11 R(8,12) 1.3503 calculate D2E/DX2 analytically ! ! R12 R(8,13) 1.443 calculate D2E/DX2 analytically ! ! R13 R(9,22) 1.3441 calculate D2E/DX2 analytically ! ! R14 R(9,24) 1.343 calculate D2E/DX2 analytically ! ! R15 R(10,31) 1.1688 calculate D2E/DX2 analytically ! ! R16 R(11,32) 1.0814 calculate D2E/DX2 analytically ! ! R17 R(12,33) 1.0802 calculate D2E/DX2 analytically ! ! R18 R(13,14) 1.5508 calculate D2E/DX2 analytically ! ! R19 R(13,42) 1.0883 calculate D2E/DX2 analytically ! ! R20 R(13,43) 1.0928 calculate D2E/DX2 analytically ! ! R21 R(14,15) 1.5608 calculate D2E/DX2 analytically ! ! R22 R(14,21) 1.4769 calculate D2E/DX2 analytically ! ! R23 R(15,16) 1.3961 calculate D2E/DX2 analytically ! ! R24 R(15,20) 1.3944 calculate D2E/DX2 analytically ! ! R25 R(16,17) 1.3883 calculate D2E/DX2 analytically ! ! R26 R(16,34) 1.0832 calculate D2E/DX2 analytically ! ! R27 R(17,18) 1.3963 calculate D2E/DX2 analytically ! ! R28 R(18,19) 1.3797 calculate D2E/DX2 analytically ! ! R29 R(18,35) 1.0891 calculate D2E/DX2 analytically ! ! R30 R(19,20) 1.3691 calculate D2E/DX2 analytically ! ! R31 R(21,22) 1.3802 calculate D2E/DX2 analytically ! ! R32 R(21,36) 1.085 calculate D2E/DX2 analytically ! ! R33 R(23,24) 1.4027 calculate D2E/DX2 analytically ! ! R34 R(23,37) 1.0816 calculate D2E/DX2 analytically ! ! R35 R(24,25) 1.4653 calculate D2E/DX2 analytically ! ! R36 R(25,26) 1.4028 calculate D2E/DX2 analytically ! ! R37 R(25,30) 1.4034 calculate D2E/DX2 analytically ! ! R38 R(26,27) 1.3846 calculate D2E/DX2 analytically ! ! R39 R(26,38) 1.0851 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) 1.4041 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) 88.7408 calculate D2E/DX2 analytically ! ! A2 A(5,4,14) 108.6116 calculate D2E/DX2 analytically ! ! A3 A(11,6,12) 102.139 calculate D2E/DX2 analytically ! ! A4 A(8,7,11) 101.6992 calculate D2E/DX2 analytically ! ! A5 A(7,8,12) 109.7656 calculate D2E/DX2 analytically ! ! A6 A(7,8,13) 120.6386 calculate D2E/DX2 analytically ! ! A7 A(12,8,13) 129.1491 calculate D2E/DX2 analytically ! ! A8 A(22,9,24) 111.8919 calculate D2E/DX2 analytically ! ! A9 A(6,11,7) 115.8332 calculate D2E/DX2 analytically ! ! A10 A(6,11,32) 123.0129 calculate D2E/DX2 analytically ! ! A11 A(7,11,32) 121.1512 calculate D2E/DX2 analytically ! ! A12 A(6,12,8) 110.5551 calculate D2E/DX2 analytically ! ! A13 A(6,12,33) 127.1185 calculate D2E/DX2 analytically ! ! A14 A(8,12,33) 122.326 calculate D2E/DX2 analytically ! ! A15 A(8,13,14) 111.3832 calculate D2E/DX2 analytically ! ! A16 A(8,13,42) 107.8097 calculate D2E/DX2 analytically ! ! A17 A(8,13,43) 109.5234 calculate D2E/DX2 analytically ! ! A18 A(14,13,42) 110.4652 calculate D2E/DX2 analytically ! ! A19 A(14,13,43) 108.0893 calculate D2E/DX2 analytically ! ! A20 A(42,13,43) 109.5587 calculate D2E/DX2 analytically ! ! A21 A(4,14,13) 104.2362 calculate D2E/DX2 analytically ! ! A22 A(4,14,15) 111.3094 calculate D2E/DX2 analytically ! ! A23 A(4,14,21) 112.2316 calculate D2E/DX2 analytically ! ! A24 A(13,14,15) 108.8027 calculate D2E/DX2 analytically ! ! A25 A(13,14,21) 110.6876 calculate D2E/DX2 analytically ! ! A26 A(15,14,21) 109.438 calculate D2E/DX2 analytically ! ! A27 A(14,15,16) 119.7441 calculate D2E/DX2 analytically ! ! A28 A(14,15,20) 121.5398 calculate D2E/DX2 analytically ! ! A29 A(16,15,20) 118.3527 calculate D2E/DX2 analytically ! ! A30 A(15,16,17) 119.0564 calculate D2E/DX2 analytically ! ! A31 A(15,16,34) 121.7404 calculate D2E/DX2 analytically ! ! A32 A(17,16,34) 119.1237 calculate D2E/DX2 analytically ! ! A33 A(2,17,16) 118.4196 calculate D2E/DX2 analytically ! ! A34 A(2,17,18) 119.5761 calculate D2E/DX2 analytically ! ! A35 A(16,17,18) 121.9671 calculate D2E/DX2 analytically ! ! A36 A(17,18,19) 118.1227 calculate D2E/DX2 analytically ! ! A37 A(17,18,35) 118.652 calculate D2E/DX2 analytically ! ! A38 A(19,18,35) 123.1854 calculate D2E/DX2 analytically ! ! A39 A(18,19,20) 120.4624 calculate D2E/DX2 analytically ! ! A40 A(3,20,15) 117.7736 calculate D2E/DX2 analytically ! ! A41 A(3,20,19) 120.2034 calculate D2E/DX2 analytically ! ! A42 A(15,20,19) 121.9266 calculate D2E/DX2 analytically ! ! A43 A(14,21,22) 127.9538 calculate D2E/DX2 analytically ! ! A44 A(14,21,36) 117.0463 calculate D2E/DX2 analytically ! ! A45 A(22,21,36) 114.9859 calculate D2E/DX2 analytically ! ! A46 A(1,22,9) 112.719 calculate D2E/DX2 analytically ! ! A47 A(1,22,21) 125.2452 calculate D2E/DX2 analytically ! ! A48 A(9,22,21) 121.9523 calculate D2E/DX2 analytically ! ! A49 A(1,23,24) 111.8677 calculate D2E/DX2 analytically ! ! A50 A(1,23,37) 120.227 calculate D2E/DX2 analytically ! ! A51 A(24,23,37) 127.9026 calculate D2E/DX2 analytically ! ! A52 A(9,24,23) 114.7696 calculate D2E/DX2 analytically ! ! A53 A(9,24,25) 120.2469 calculate D2E/DX2 analytically ! ! A54 A(23,24,25) 124.9825 calculate D2E/DX2 analytically ! ! A55 A(24,25,26) 121.4617 calculate D2E/DX2 analytically ! ! A56 A(24,25,30) 119.5054 calculate D2E/DX2 analytically ! ! A57 A(26,25,30) 119.0327 calculate D2E/DX2 analytically ! ! A58 A(25,26,27) 120.732 calculate D2E/DX2 analytically ! ! A59 A(25,26,38) 120.5261 calculate D2E/DX2 analytically ! ! A60 A(27,26,38) 118.7411 calculate D2E/DX2 analytically ! ! A61 A(26,27,28) 119.7783 calculate D2E/DX2 analytically ! ! A62 A(26,27,39) 120.3698 calculate D2E/DX2 analytically ! ! A63 A(28,27,39) 119.8518 calculate D2E/DX2 analytically ! ! A64 A(27,28,29) 119.9401 calculate D2E/DX2 analytically ! ! A65 A(27,28,31) 119.9763 calculate D2E/DX2 analytically ! ! A66 A(29,28,31) 120.0835 calculate D2E/DX2 analytically ! ! A67 A(28,29,30) 119.7718 calculate D2E/DX2 analytically ! ! A68 A(28,29,40) 119.8049 calculate D2E/DX2 analytically ! ! A69 A(30,29,40) 120.4233 calculate D2E/DX2 analytically ! ! A70 A(25,30,29) 120.7449 calculate D2E/DX2 analytically ! ! A71 A(25,30,41) 118.9564 calculate D2E/DX2 analytically ! ! A72 A(29,30,41) 120.2987 calculate D2E/DX2 analytically ! ! A73 L(10,31,28,39,-1) 179.9949 calculate D2E/DX2 analytically ! ! A74 L(10,31,28,39,-2) 180.0093 calculate D2E/DX2 analytically ! ! D1 D(23,1,22,9) -0.8356 calculate D2E/DX2 analytically ! ! D2 D(23,1,22,21) 175.8821 calculate D2E/DX2 analytically ! ! D3 D(22,1,23,24) 0.305 calculate D2E/DX2 analytically ! ! D4 D(22,1,23,37) 179.7612 calculate D2E/DX2 analytically ! ! D5 D(5,4,14,13) -170.8479 calculate D2E/DX2 analytically ! ! D6 D(5,4,14,15) -53.7256 calculate D2E/DX2 analytically ! ! D7 D(5,4,14,21) 69.3217 calculate D2E/DX2 analytically ! ! D8 D(12,6,11,7) 0.1876 calculate D2E/DX2 analytically ! ! D9 D(12,6,11,32) 179.5942 calculate D2E/DX2 analytically ! ! D10 D(11,6,12,8) -0.6766 calculate D2E/DX2 analytically ! ! D11 D(11,6,12,33) 179.5452 calculate D2E/DX2 analytically ! ! D12 D(11,7,8,12) -0.7635 calculate D2E/DX2 analytically ! ! D13 D(11,7,8,13) -173.7686 calculate D2E/DX2 analytically ! ! D14 D(8,7,11,6) 0.357 calculate D2E/DX2 analytically ! ! D15 D(8,7,11,32) -179.0615 calculate D2E/DX2 analytically ! ! D16 D(7,8,12,6) 0.9582 calculate D2E/DX2 analytically ! ! D17 D(7,8,12,33) -179.2511 calculate D2E/DX2 analytically ! ! D18 D(13,8,12,6) 173.1931 calculate D2E/DX2 analytically ! ! D19 D(13,8,12,33) -7.0163 calculate D2E/DX2 analytically ! ! D20 D(7,8,13,14) 98.8865 calculate D2E/DX2 analytically ! ! D21 D(7,8,13,42) -22.4574 calculate D2E/DX2 analytically ! ! D22 D(7,8,13,43) -141.5998 calculate D2E/DX2 analytically ! ! D23 D(12,8,13,14) -72.6151 calculate D2E/DX2 analytically ! ! D24 D(12,8,13,42) 166.0411 calculate D2E/DX2 analytically ! ! D25 D(12,8,13,43) 46.8986 calculate D2E/DX2 analytically ! ! D26 D(24,9,22,1) 1.1452 calculate D2E/DX2 analytically ! ! D27 D(24,9,22,21) -175.6955 calculate D2E/DX2 analytically ! ! D28 D(22,9,24,23) -0.9297 calculate D2E/DX2 analytically ! ! D29 D(22,9,24,25) 179.4185 calculate D2E/DX2 analytically ! ! D30 D(8,13,14,4) 68.0491 calculate D2E/DX2 analytically ! ! D31 D(8,13,14,15) -50.7956 calculate D2E/DX2 analytically ! ! D32 D(8,13,14,21) -171.0838 calculate D2E/DX2 analytically ! ! D33 D(42,13,14,4) -172.1677 calculate D2E/DX2 analytically ! ! D34 D(42,13,14,15) 68.9877 calculate D2E/DX2 analytically ! ! D35 D(42,13,14,21) -51.3006 calculate D2E/DX2 analytically ! ! D36 D(43,13,14,4) -52.3128 calculate D2E/DX2 analytically ! ! D37 D(43,13,14,15) -171.1574 calculate D2E/DX2 analytically ! ! D38 D(43,13,14,21) 68.5544 calculate D2E/DX2 analytically ! ! D39 D(4,14,15,16) -4.8396 calculate D2E/DX2 analytically ! ! D40 D(4,14,15,20) -177.8038 calculate D2E/DX2 analytically ! ! D41 D(13,14,15,16) 109.4695 calculate D2E/DX2 analytically ! ! D42 D(13,14,15,20) -63.4946 calculate D2E/DX2 analytically ! ! D43 D(21,14,15,16) -129.4728 calculate D2E/DX2 analytically ! ! D44 D(21,14,15,20) 57.563 calculate D2E/DX2 analytically ! ! D45 D(4,14,21,22) 11.95 calculate D2E/DX2 analytically ! ! D46 D(4,14,21,36) -169.4895 calculate D2E/DX2 analytically ! ! D47 D(13,14,21,22) -104.0471 calculate D2E/DX2 analytically ! ! D48 D(13,14,21,36) 74.5133 calculate D2E/DX2 analytically ! ! D49 D(15,14,21,22) 136.0446 calculate D2E/DX2 analytically ! ! D50 D(15,14,21,36) -45.395 calculate D2E/DX2 analytically ! ! D51 D(14,15,16,17) -174.1949 calculate D2E/DX2 analytically ! ! D52 D(14,15,16,34) 2.534 calculate D2E/DX2 analytically ! ! D53 D(20,15,16,17) -1.0077 calculate D2E/DX2 analytically ! ! D54 D(20,15,16,34) 175.7212 calculate D2E/DX2 analytically ! ! D55 D(14,15,20,3) -0.5984 calculate D2E/DX2 analytically ! ! D56 D(14,15,20,19) 175.837 calculate D2E/DX2 analytically ! ! D57 D(16,15,20,3) -173.6573 calculate D2E/DX2 analytically ! ! D58 D(16,15,20,19) 2.7781 calculate D2E/DX2 analytically ! ! D59 D(15,16,17,2) -179.8784 calculate D2E/DX2 analytically ! ! D60 D(15,16,17,18) -2.1064 calculate D2E/DX2 analytically ! ! D61 D(34,16,17,2) 3.306 calculate D2E/DX2 analytically ! ! D62 D(34,16,17,18) -178.922 calculate D2E/DX2 analytically ! ! D63 D(2,17,18,19) -178.7819 calculate D2E/DX2 analytically ! ! D64 D(2,17,18,35) 3.4416 calculate D2E/DX2 analytically ! ! D65 D(16,17,18,19) 3.4712 calculate D2E/DX2 analytically ! ! D66 D(16,17,18,35) -174.3053 calculate D2E/DX2 analytically ! ! D67 D(17,18,19,20) -1.6929 calculate D2E/DX2 analytically ! ! D68 D(35,18,19,20) 175.9755 calculate D2E/DX2 analytically ! ! D69 D(18,19,20,3) 174.9412 calculate D2E/DX2 analytically ! ! D70 D(18,19,20,15) -1.4093 calculate D2E/DX2 analytically ! ! D71 D(14,21,22,1) 1.9667 calculate D2E/DX2 analytically ! ! D72 D(14,21,22,9) 178.3981 calculate D2E/DX2 analytically ! ! D73 D(36,21,22,1) -176.6188 calculate D2E/DX2 analytically ! ! D74 D(36,21,22,9) -0.1874 calculate D2E/DX2 analytically ! ! D75 D(1,23,24,9) 0.2797 calculate D2E/DX2 analytically ! ! D76 D(1,23,24,25) 179.9127 calculate D2E/DX2 analytically ! ! D77 D(37,23,24,9) -179.1248 calculate D2E/DX2 analytically ! ! D78 D(37,23,24,25) 0.5081 calculate D2E/DX2 analytically ! ! D79 D(9,24,25,26) -176.8314 calculate D2E/DX2 analytically ! ! D80 D(9,24,25,30) 3.0019 calculate D2E/DX2 analytically ! ! D81 D(23,24,25,26) 3.5544 calculate D2E/DX2 analytically ! ! D82 D(23,24,25,30) -176.6123 calculate D2E/DX2 analytically ! ! D83 D(24,25,26,27) 179.9287 calculate D2E/DX2 analytically ! ! D84 D(24,25,26,38) 0.2501 calculate D2E/DX2 analytically ! ! D85 D(30,25,26,27) 0.0946 calculate D2E/DX2 analytically ! ! D86 D(30,25,26,38) -179.584 calculate D2E/DX2 analytically ! ! D87 D(24,25,30,29) -179.9364 calculate D2E/DX2 analytically ! ! D88 D(24,25,30,41) 0.0831 calculate D2E/DX2 analytically ! ! D89 D(26,25,30,29) -0.099 calculate D2E/DX2 analytically ! ! D90 D(26,25,30,41) 179.9205 calculate D2E/DX2 analytically ! ! D91 D(25,26,27,28) -0.0372 calculate D2E/DX2 analytically ! ! D92 D(25,26,27,39) -179.9198 calculate D2E/DX2 analytically ! ! D93 D(38,26,27,28) 179.647 calculate D2E/DX2 analytically ! ! D94 D(38,26,27,39) -0.2356 calculate D2E/DX2 analytically ! ! D95 D(26,27,28,29) -0.0173 calculate D2E/DX2 analytically ! ! D96 D(26,27,28,31) -179.9375 calculate D2E/DX2 analytically ! ! D97 D(39,27,28,29) 179.866 calculate D2E/DX2 analytically ! ! D98 D(39,27,28,31) -0.0542 calculate D2E/DX2 analytically ! ! D99 D(27,28,29,30) 0.0129 calculate D2E/DX2 analytically ! ! D100 D(27,28,29,40) -179.9861 calculate D2E/DX2 analytically ! ! D101 D(31,28,29,30) 179.9331 calculate D2E/DX2 analytically ! ! D102 D(31,28,29,40) -0.066 calculate D2E/DX2 analytically ! ! D103 D(28,29,30,25) 0.0459 calculate D2E/DX2 analytically ! ! D104 D(28,29,30,41) -179.9739 calculate D2E/DX2 analytically ! ! D105 D(40,29,30,25) -179.955 calculate D2E/DX2 analytically ! ! D106 D(40,29,30,41) 0.0252 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 2.177077 5.356962 7.775486 2 9 0 0.039236 7.367329 1.071622 3 9 0 2.830189 10.167873 4.825000 4 8 0 2.569964 5.935523 5.052581 5 1 0 1.620280 5.753278 5.048675 6 7 0 4.944806 6.169238 1.650252 7 7 0 4.797978 8.215377 2.635298 8 7 0 4.641614 7.222449 3.554108 9 7 0 1.773860 7.737774 8.787030 10 7 0 0.080887 9.098204 16.079154 11 6 0 4.979782 7.523324 1.520149 12 6 0 4.720314 6.019979 2.944843 13 6 0 4.280626 7.531503 4.916622 14 6 0 2.761283 7.335168 5.157443 15 6 0 1.973202 8.100016 4.048429 16 6 0 1.291494 7.382866 3.063455 17 6 0 0.697478 8.073632 2.015938 18 6 0 0.724190 9.467653 1.940310 19 6 0 1.426824 10.158029 2.906411 20 6 0 2.047060 9.487113 3.926031 21 6 0 2.371896 7.854534 6.484028 22 6 0 2.087718 7.135304 7.627240 23 6 0 1.806927 5.512488 9.416761 24 6 0 1.626870 6.853417 9.786948 25 6 0 1.295699 7.314849 11.137721 26 6 0 1.200730 6.420442 12.214223 27 6 0 0.888226 6.873194 13.484866 28 6 0 0.664180 8.241538 13.701723 29 6 0 0.757900 9.145257 12.631256 30 6 0 1.070981 8.681256 11.365649 31 6 0 0.343681 8.712163 15.007655 32 1 0 5.153703 8.020153 0.575518 33 1 0 4.611719 5.090688 3.484718 34 1 0 1.258345 6.300181 3.066980 35 1 0 0.161978 9.958459 1.147144 36 1 0 2.318788 8.932456 6.595678 37 1 0 1.726097 4.633879 10.042348 38 1 0 1.376314 5.359869 12.066741 39 1 0 0.817614 6.176796 14.313044 40 1 0 0.584538 10.202325 12.801376 41 1 0 1.145995 9.371735 10.532845 42 1 0 4.566443 8.563543 5.110797 43 1 0 4.820512 6.868184 5.596907 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.318042 0.000000 3 F 5.681267 5.451633 0.000000 4 O 2.811282 4.929775 4.246445 0.000000 5 H 2.811154 4.574037 4.582855 0.967020 0.000000 6 N 6.770422 5.082799 5.526275 4.155760 4.772292 7 N 6.439037 5.080344 3.532596 4.000629 4.688719 8 N 5.232019 5.231215 3.684013 2.862401 3.677045 9 N 2.618028 7.916670 4.766434 4.222322 4.235222 10 N 9.345684 15.107074 11.634382 11.738116 11.628832 11 C 7.188708 4.963316 4.747255 4.561405 5.183611 12 C 5.499342 5.218888 4.930780 3.012258 3.755989 13 C 4.162529 5.727160 3.010417 2.343502 3.202649 14 C 3.332978 4.909634 2.852978 1.416546 1.953483 15 C 4.632156 3.624697 2.369287 2.459568 2.575311 16 C 5.204977 2.352826 3.636879 2.772346 2.589354 17 C 6.537730 1.350510 4.101844 4.159196 3.928499 18 C 7.284089 2.373845 3.639639 5.056585 4.925596 19 C 6.879028 3.616609 2.377080 4.872614 4.901893 20 C 5.647421 4.083196 1.372905 3.762491 3.922244 21 C 2.818455 5.913781 2.883391 2.402264 2.653383 22 C 1.786746 6.872135 4.195270 2.881129 2.962683 23 C 1.689669 8.729634 6.618455 4.450534 4.378697 24 C 2.566726 8.873645 6.087243 4.913877 4.864317 25 C 3.989332 10.144348 7.095411 6.368298 6.294469 26 C 4.667614 11.242918 8.443873 7.307466 7.208758 27 C 6.046248 12.452051 9.466753 8.649330 8.541629 28 C 6.762390 12.675735 9.338018 9.151906 9.054325 29 C 6.320106 11.717620 8.141115 8.427472 8.351332 30 C 5.016338 10.428705 6.934331 7.045625 6.984193 31 C 8.180647 14.004081 10.582452 10.572113 10.467378 32 H 8.233616 5.179775 5.298067 5.573642 6.134569 33 H 4.940554 5.649224 5.545089 2.709373 3.440014 34 H 4.889148 2.570308 4.529941 2.407474 2.087395 35 H 8.316809 2.595135 4.548606 6.102036 5.918795 36 H 3.767783 6.177472 2.218803 3.380213 3.603929 37 H 2.421754 9.528440 7.685365 5.225339 5.118693 38 H 4.365329 11.256567 8.813255 7.138250 7.033316 39 H 6.727550 13.317600 10.488190 9.427890 9.308714 40 H 7.160537 12.079804 8.286538 9.065944 8.998397 41 H 4.978410 9.734336 6.004152 6.623333 6.587435 42 H 4.805393 6.183968 2.381204 3.300879 4.072017 43 H 3.744028 6.602117 3.930036 2.496221 3.432938 6 7 8 9 10 6 N 0.000000 7 N 2.275644 0.000000 8 N 2.196781 1.361824 0.000000 9 N 7.965476 6.871477 5.989411 0.000000 10 N 15.505798 14.274719 13.460887 7.608679 0.000000 11 C 1.360772 1.324970 2.083716 7.945532 15.441634 12 C 1.322361 2.218472 1.350308 6.764877 14.265689 13 C 3.600843 2.437165 1.443008 4.615894 12.028902 14 C 4.292733 3.359183 2.473668 3.782988 11.383171 15 C 4.278970 3.160634 2.852175 4.756606 12.219476 16 C 4.100819 3.629301 3.389657 5.754819 13.183944 17 C 4.669073 4.149434 4.318182 6.864334 14.113964 18 C 5.364445 4.318212 4.794944 7.139458 14.158293 19 C 5.464850 3.900267 4.401365 6.368653 13.283671 20 C 4.958265 3.294064 3.463920 5.173407 12.317284 21 C 5.729352 4.563858 3.759732 2.382247 9.942932 22 C 6.694820 5.782002 4.808366 1.344095 8.905908 23 C 8.402159 7.889248 6.732765 2.312910 7.760416 24 C 8.813774 7.940841 6.933482 1.342955 6.857186 25 C 10.229393 9.239486 8.289444 2.435827 5.392020 26 C 11.210650 10.388348 9.353101 3.716113 4.833441 27 C 12.530342 11.610372 10.622140 4.858139 3.511808 28 C 12.955931 11.813329 10.946809 5.063534 2.593508 29 C 12.123090 10.821556 10.058581 4.217968 3.514052 30 C 10.756658 9.504030 8.711930 2.834339 4.834383 31 C 14.354687 13.159133 12.323767 6.456859 1.168845 32 H 2.150483 2.099368 3.125790 8.884369 16.348039 33 H 2.153946 3.243438 2.133100 6.570770 13.971701 34 H 3.951488 4.047632 3.540393 5.920423 13.361588 35 H 6.122643 5.171599 5.774631 8.117725 14.956989 36 H 6.244083 4.727070 4.191753 2.554650 9.745358 37 H 9.118371 8.782253 7.569557 3.348473 7.686348 38 H 11.040492 10.431386 9.305714 4.070501 5.634957 39 H 13.318411 12.504753 11.466084 5.821330 3.492354 40 H 12.634290 11.182584 10.528604 4.858340 3.495223 41 H 10.177790 8.777551 8.095774 2.472229 5.654274 42 H 4.225071 2.510562 2.056080 4.689893 11.862164 43 H 4.009995 3.253700 2.080995 4.496127 11.718128 11 12 13 14 15 11 C 0.000000 12 C 2.087372 0.000000 13 C 3.467696 2.523082 0.000000 14 C 4.264628 3.234675 1.550788 0.000000 15 C 3.970428 3.618160 2.530054 1.560762 0.000000 16 C 4.000623 3.691657 3.520117 2.558777 1.396139 17 C 4.345892 4.611244 4.641856 3.830624 2.399831 18 C 4.697553 5.372573 5.025469 4.364308 2.806177 19 C 4.635397 5.288857 4.368498 3.849217 2.416227 20 C 4.271486 4.486651 3.129616 2.580186 1.394445 21 C 5.617015 4.626715 2.490855 1.476885 2.480193 22 C 6.768394 5.486288 3.509027 2.567787 3.708325 23 C 8.744539 7.115554 5.517867 4.730195 5.961706 24 C 8.945991 7.555026 5.587691 4.790750 5.882563 25 C 10.301147 8.973736 6.903535 6.157278 7.164744 26 C 11.395648 9.923167 7.998449 7.284929 8.372447 27 C 12.661673 11.247443 9.238861 8.547967 9.577506 28 C 12.943377 11.708887 9.526848 8.844437 9.742672 29 C 11.996318 10.922211 8.633040 7.946561 8.731232 30 C 10.656144 9.555627 7.294773 6.573500 7.395509 31 C 14.311520 13.111606 10.895983 10.235604 11.096608 32 H 1.081395 3.130850 4.454911 5.214107 4.709891 33 H 3.148448 1.080205 2.849131 3.355564 4.041732 34 H 4.211634 3.475437 3.751201 2.774898 2.171098 35 H 5.411123 6.286634 6.087885 5.451655 3.892531 36 H 5.901486 5.251518 2.937806 2.194459 2.702011 37 H 9.568868 7.826953 6.418326 5.677224 6.928364 38 H 11.353243 9.737921 8.017183 7.318356 8.494587 39 H 13.520168 12.020468 10.105465 9.431050 10.506973 40 H 12.400052 11.478149 9.108441 8.449172 9.108357 41 H 9.967108 9.032597 6.689867 5.970905 6.659519 42 H 3.761071 3.344361 1.088348 2.183960 2.840490 43 H 4.132135 2.786205 1.092821 2.156763 3.467329 16 17 18 19 20 16 C 0.000000 17 C 1.388275 0.000000 18 C 2.435083 1.396326 0.000000 19 C 2.782896 2.381092 1.379734 0.000000 20 C 2.396409 2.732720 2.386095 1.369103 0.000000 21 C 3.618018 4.776558 5.095337 4.358737 3.051914 22 C 4.639331 5.856615 6.296049 5.644455 4.385386 23 C 6.642927 7.909648 8.527190 8.006884 6.782583 24 C 6.752640 7.920940 8.319783 7.635592 6.439198 25 C 8.074554 9.172816 9.463274 8.709496 7.569132 26 C 9.201687 10.343661 10.726876 10.032748 8.877774 27 C 10.441657 11.533159 11.833635 11.089812 9.977315 28 C 10.691286 11.687039 11.825304 10.990602 9.951281 29 C 9.743385 10.669443 10.695859 9.800294 8.806801 30 C 8.406002 9.376877 9.464445 8.594544 7.546527 31 C 12.055261 13.012211 13.094696 12.235352 11.238526 32 H 4.638170 4.683547 4.855769 4.888067 4.798868 33 H 4.056530 5.135812 6.054412 6.012981 5.108893 34 H 1.083198 2.136443 3.404054 3.864862 3.393608 35 H 3.403195 2.143393 1.089075 2.175933 3.390857 36 H 3.991636 4.933583 4.949912 3.988523 2.740164 37 H 7.513372 8.792794 9.487477 9.029252 7.814489 38 H 9.228156 10.432831 10.947317 10.341012 9.151787 39 H 11.323975 12.443120 12.803242 12.096802 10.970861 40 H 10.162492 10.994078 10.886781 9.930847 9.023428 41 H 7.731013 8.626932 8.603417 7.672002 6.668975 42 H 4.038675 4.978660 5.062836 4.154384 2.933248 43 H 4.374614 5.592483 6.075179 5.438655 4.164452 21 22 23 24 25 21 C 0.000000 22 C 1.380212 0.000000 23 C 3.795431 2.432028 0.000000 24 C 3.530805 2.226248 1.402693 0.000000 25 C 4.806904 3.603194 2.543926 1.465327 0.000000 26 C 6.021909 4.726329 3.002939 2.502144 1.402797 27 C 7.223299 5.984920 4.386913 3.771019 2.422846 28 C 7.427059 6.336368 5.207157 4.263698 2.798513 29 C 6.485319 5.554143 4.962907 3.754694 2.422863 30 C 5.119188 4.171262 3.792212 2.478368 1.403395 31 C 8.803489 7.745882 6.605839 5.688348 4.223176 32 H 6.532715 7.740155 9.780433 9.932284 11.266844 33 H 4.653118 5.264173 6.575249 7.192679 8.631995 34 H 3.915639 4.709699 6.421926 6.752766 8.134360 35 H 6.147565 7.326003 9.532003 9.296956 10.396423 36 H 1.084989 2.085011 4.462812 3.871093 4.928846 37 H 4.842657 3.495804 1.081594 2.236386 2.927915 38 H 6.195258 4.833987 2.689073 2.736954 2.165992 39 H 8.156230 6.872545 5.039209 4.647392 3.406817 40 H 6.972493 6.199827 5.911381 4.624762 3.407494 41 H 4.494180 3.785632 4.071396 2.670118 2.149202 42 H 2.684118 3.810043 5.955266 5.782042 6.969994 43 H 2.784886 3.414933 5.050831 5.268397 6.582130 26 27 28 29 30 26 C 0.000000 27 C 1.384622 0.000000 28 C 2.411832 1.403421 0.000000 29 C 2.791887 2.430619 1.404063 0.000000 30 C 2.418304 2.791696 2.411655 1.383863 0.000000 31 C 3.713460 2.448923 1.424663 2.450801 3.714045 32 H 12.395343 13.644086 13.874513 12.881372 11.555631 33 H 9.466115 10.818719 11.397285 10.721502 9.356179 34 H 9.148215 10.440196 10.826804 9.991010 8.635540 35 H 11.665196 12.738355 12.681383 11.528280 10.338055 36 H 6.255263 7.331302 7.328778 6.237777 4.936877 37 H 2.860919 4.191359 5.247275 5.290783 4.308313 38 H 1.085078 2.130601 3.388852 3.876889 3.408279 39 H 2.147369 1.084359 2.158799 3.412292 3.876035 40 H 3.876479 3.412111 2.159087 1.084615 2.147461 41 H 3.397081 3.876027 3.398718 2.145982 1.084413 42 H 8.147365 9.301161 9.441153 8.449893 7.166260 43 H 7.555935 8.813784 9.211365 8.436346 7.115097 31 32 33 34 35 31 C 0.000000 32 H 15.228322 0.000000 33 H 12.810516 4.164008 0.000000 34 H 12.216137 4.933507 3.589219 0.000000 35 H 13.917616 5.385267 6.997117 4.274434 0.000000 36 H 8.643549 6.716499 5.449292 4.528258 5.949036 37 H 6.572500 10.622439 7.178997 7.186872 10.484382 38 H 4.577465 12.385232 9.175588 9.049520 11.910467 39 H 2.671176 14.523059 11.525081 11.255373 13.713925 40 H 2.673250 13.232942 11.364292 10.509006 11.664439 41 H 4.593764 10.818358 8.945094 8.073798 9.455364 42 H 10.761116 4.605313 3.834958 4.499279 6.087335 43 H 10.583216 5.162597 2.768471 4.405928 7.145078 36 37 38 39 40 36 H 0.000000 37 H 5.541533 0.000000 38 H 6.601830 2.178893 0.000000 39 H 8.330962 4.630851 2.454667 0.000000 40 H 6.567410 6.318464 4.961449 4.306315 0.000000 41 H 4.131549 4.798374 4.301273 4.960380 2.480190 42 H 2.718992 6.915925 8.296120 10.219179 8.813976 43 H 3.393727 5.859135 7.483065 9.616249 8.998019 41 42 43 41 H 0.000000 42 H 6.461520 0.000000 43 H 6.643292 1.781880 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): 0.3450499 0.0570237 0.0542927 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2809.4617563800 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 : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ 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-127091.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= 36981363. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 212. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 3401 263. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 212. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 1742 562. Error on total polarization charges = 0.00950 SCF Done: E(RM06L) = -1754.61657232 A.U. after 3 cycles NFock= 3 Conv=0.56D-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 smallest alpha delta epsilon is 0.10434092D-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= 20.4930, EpsInf= 1.8463) 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= 20.4930, EpsInf= 1.8463) 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= 5.25D+03 5.54D+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= 2.51D+03 8.89D+00. 129 vectors produced by pass 2 Test12= 4.44D-14 1.00D-09 XBig12= 1.69D+01 3.93D-01. 129 vectors produced by pass 3 Test12= 4.44D-14 1.00D-09 XBig12= 1.15D-01 3.13D-02. 129 vectors produced by pass 4 Test12= 4.44D-14 1.00D-09 XBig12= 2.57D-04 1.43D-03. 115 vectors produced by pass 5 Test12= 4.44D-14 1.00D-09 XBig12= 3.34D-07 4.48D-05. 26 vectors produced by pass 6 Test12= 4.44D-14 1.00D-09 XBig12= 2.35D-10 8.51D-07. 3 vectors produced by pass 7 Test12= 4.44D-14 1.00D-09 XBig12= 2.14D-13 3.84D-08. 1 vectors produced by pass 8 Test12= 4.44D-14 1.00D-09 XBig12= 2.58D-16 1.17D-09. InvSVY: IOpt=1 It= 1 EMax= 2.84D-13 Solved reduced A of dimension 790 with 132 vectors. Isotropic polarizability for W= 0.000000 629.01 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 -- -88.60639 -24.52949 -24.52645 -19.02770 -14.28583 Alpha occ. eigenvalues -- -14.22043 -14.21956 -14.20161 -14.18955 -10.17515 Alpha occ. eigenvalues -- -10.15805 -10.15141 -10.14416 -10.13936 -10.13227 Alpha occ. eigenvalues -- -10.13142 -10.12832 -10.12120 -10.11760 -10.11713 Alpha occ. eigenvalues -- -10.11207 -10.10823 -10.09920 -10.09857 -10.09784 Alpha occ. eigenvalues -- -10.09446 -10.08964 -10.07904 -10.07455 -10.05547 Alpha occ. eigenvalues -- -7.95946 -5.87080 -5.86665 -5.86328 -1.20202 Alpha occ. eigenvalues -- -1.19394 -1.05138 -1.04114 -0.95914 -0.88061 Alpha occ. eigenvalues -- -0.87752 -0.85124 -0.83745 -0.81712 -0.79999 Alpha occ. eigenvalues -- -0.79803 -0.77384 -0.74181 -0.74048 -0.71625 Alpha occ. eigenvalues -- -0.70900 -0.68478 -0.63899 -0.62615 -0.60058 Alpha occ. eigenvalues -- -0.59714 -0.58295 -0.57705 -0.56733 -0.55830 Alpha occ. eigenvalues -- -0.54474 -0.53273 -0.51477 -0.50974 -0.49905 Alpha occ. eigenvalues -- -0.49155 -0.47872 -0.46727 -0.46171 -0.45843 Alpha occ. eigenvalues -- -0.44506 -0.43480 -0.42616 -0.42481 -0.41963 Alpha occ. eigenvalues -- -0.41718 -0.40866 -0.40669 -0.40172 -0.39653 Alpha occ. eigenvalues -- -0.39098 -0.39025 -0.38567 -0.38192 -0.37961 Alpha occ. eigenvalues -- -0.37233 -0.35559 -0.35156 -0.34011 -0.33864 Alpha occ. eigenvalues -- -0.33623 -0.33515 -0.32545 -0.31846 -0.31255 Alpha occ. eigenvalues -- -0.30562 -0.29948 -0.29432 -0.28429 -0.27542 Alpha occ. eigenvalues -- -0.27264 -0.25923 -0.25346 -0.24967 -0.24033 Alpha occ. eigenvalues -- -0.23795 -0.21413 -0.17881 Alpha virt. eigenvalues -- -0.16838 -0.09786 -0.05239 -0.04202 -0.03082 Alpha virt. eigenvalues -- -0.02468 -0.01511 -0.01370 -0.00238 0.00518 Alpha virt. eigenvalues -- 0.01790 0.04813 0.06867 0.07121 0.08308 Alpha virt. eigenvalues -- 0.08842 0.10255 0.10603 0.10846 0.11823 Alpha virt. eigenvalues -- 0.12967 0.13216 0.13357 0.13618 0.14159 Alpha virt. eigenvalues -- 0.14886 0.15489 0.15751 0.16550 0.16759 Alpha virt. eigenvalues -- 0.17820 0.18277 0.19125 0.19621 0.20368 Alpha virt. eigenvalues -- 0.21240 0.21662 0.23047 0.23720 0.23968 Alpha virt. eigenvalues -- 0.25167 0.27256 0.27614 0.28153 0.28342 Alpha virt. eigenvalues -- 0.30677 0.31192 0.32328 0.33606 0.34340 Alpha virt. eigenvalues -- 0.35217 0.36443 0.36796 0.37832 0.38625 Alpha virt. eigenvalues -- 0.39002 0.39962 0.42725 0.44120 0.44978 Alpha virt. eigenvalues -- 0.46021 0.47167 0.47686 0.48509 0.48855 Alpha virt. eigenvalues -- 0.49266 0.50336 0.51001 0.51829 0.52038 Alpha virt. eigenvalues -- 0.52678 0.53168 0.53226 0.53595 0.54240 Alpha virt. eigenvalues -- 0.54630 0.55057 0.55520 0.56488 0.56593 Alpha virt. eigenvalues -- 0.57251 0.57690 0.57855 0.58365 0.58910 Alpha virt. eigenvalues -- 0.59346 0.59591 0.60096 0.60575 0.61075 Alpha virt. eigenvalues -- 0.62154 0.62601 0.63192 0.63964 0.64292 Alpha virt. eigenvalues -- 0.64624 0.64717 0.65344 0.65542 0.65865 Alpha virt. eigenvalues -- 0.68980 0.69066 0.69323 0.69669 0.70840 Alpha virt. eigenvalues -- 0.70991 0.71284 0.72289 0.73312 0.74172 Alpha virt. eigenvalues -- 0.74520 0.75068 0.75482 0.75946 0.76439 Alpha virt. eigenvalues -- 0.76887 0.77381 0.77766 0.77961 0.79175 Alpha virt. eigenvalues -- 0.79972 0.80617 0.81105 0.81448 0.82247 Alpha virt. eigenvalues -- 0.82691 0.82803 0.83722 0.84137 0.84537 Alpha virt. eigenvalues -- 0.85011 0.85730 0.86306 0.86566 0.86890 Alpha virt. eigenvalues -- 0.87685 0.88642 0.89120 0.89707 0.90907 Alpha virt. eigenvalues -- 0.91248 0.91732 0.92642 0.93927 0.95311 Alpha virt. eigenvalues -- 0.96767 0.97072 0.98353 0.99019 1.00571 Alpha virt. eigenvalues -- 1.01042 1.01972 1.03378 1.04522 1.05796 Alpha virt. eigenvalues -- 1.06864 1.08424 1.09772 1.10211 1.12183 Alpha virt. eigenvalues -- 1.12889 1.14306 1.15180 1.16021 1.16891 Alpha virt. eigenvalues -- 1.18349 1.19405 1.19583 1.20592 1.21265 Alpha virt. eigenvalues -- 1.21677 1.22799 1.23299 1.24152 1.25798 Alpha virt. eigenvalues -- 1.26897 1.27250 1.27735 1.28286 1.29627 Alpha virt. eigenvalues -- 1.30090 1.31749 1.32540 1.32869 1.33020 Alpha virt. eigenvalues -- 1.33237 1.33628 1.35439 1.35646 1.36105 Alpha virt. eigenvalues -- 1.36613 1.37668 1.38879 1.39577 1.39977 Alpha virt. eigenvalues -- 1.40871 1.43215 1.43897 1.44648 1.45238 Alpha virt. eigenvalues -- 1.46706 1.46944 1.47541 1.48834 1.49561 Alpha virt. eigenvalues -- 1.50365 1.51445 1.53137 1.53591 1.55627 Alpha virt. eigenvalues -- 1.56549 1.58090 1.60822 1.61468 1.63497 Alpha virt. eigenvalues -- 1.65657 1.66973 1.67880 1.68113 1.71159 Alpha virt. eigenvalues -- 1.71548 1.72425 1.73991 1.74617 1.74846 Alpha virt. eigenvalues -- 1.75557 1.76805 1.77523 1.78213 1.79044 Alpha virt. eigenvalues -- 1.79475 1.80860 1.81507 1.82333 1.83028 Alpha virt. eigenvalues -- 1.83506 1.85433 1.85580 1.85816 1.86727 Alpha virt. eigenvalues -- 1.87566 1.87924 1.89239 1.90282 1.90664 Alpha virt. eigenvalues -- 1.91189 1.91309 1.91815 1.93112 1.93789 Alpha virt. eigenvalues -- 1.94905 1.95808 1.96088 1.96513 1.96991 Alpha virt. eigenvalues -- 1.99210 1.99380 2.00654 2.01159 2.01724 Alpha virt. eigenvalues -- 2.03019 2.04323 2.05148 2.05169 2.06472 Alpha virt. eigenvalues -- 2.07083 2.07366 2.09007 2.10009 2.10636 Alpha virt. eigenvalues -- 2.11599 2.13158 2.13584 2.15239 2.16247 Alpha virt. eigenvalues -- 2.17662 2.19686 2.21873 2.23083 2.23645 Alpha virt. eigenvalues -- 2.24159 2.25637 2.25817 2.27554 2.28222 Alpha virt. eigenvalues -- 2.28789 2.30025 2.30504 2.31213 2.31762 Alpha virt. eigenvalues -- 2.32391 2.33205 2.35141 2.36513 2.37590 Alpha virt. eigenvalues -- 2.38041 2.39148 2.40119 2.40380 2.40850 Alpha virt. eigenvalues -- 2.41700 2.44358 2.45122 2.45682 2.46779 Alpha virt. eigenvalues -- 2.47768 2.48209 2.48946 2.49442 2.51225 Alpha virt. eigenvalues -- 2.51846 2.52935 2.53660 2.54178 2.55186 Alpha virt. eigenvalues -- 2.56400 2.57593 2.57852 2.61156 2.61441 Alpha virt. eigenvalues -- 2.61661 2.62824 2.63222 2.64104 2.64686 Alpha virt. eigenvalues -- 2.65358 2.65899 2.66115 2.67877 2.68312 Alpha virt. eigenvalues -- 2.69341 2.69613 2.71411 2.72796 2.73440 Alpha virt. eigenvalues -- 2.74232 2.77090 2.78591 2.80301 2.81112 Alpha virt. eigenvalues -- 2.83070 2.83348 2.85048 2.85622 2.86624 Alpha virt. eigenvalues -- 2.88081 2.91012 2.92494 2.93838 2.96755 Alpha virt. eigenvalues -- 2.97930 2.99790 3.01477 3.02679 3.07363 Alpha virt. eigenvalues -- 3.10223 3.10648 3.11531 3.12407 3.16980 Alpha virt. eigenvalues -- 3.18950 3.21198 3.22110 3.24380 3.26579 Alpha virt. eigenvalues -- 3.30365 3.30703 3.35429 3.37945 3.40316 Alpha virt. eigenvalues -- 3.45025 3.45226 3.45976 3.47727 3.48712 Alpha virt. eigenvalues -- 3.49187 3.54066 3.55185 3.57081 3.70920 Alpha virt. eigenvalues -- 3.85645 3.89257 4.01411 4.11786 4.12862 Alpha virt. eigenvalues -- 4.13730 4.17054 4.18675 4.20318 4.22367 Alpha virt. eigenvalues -- 4.23132 4.25837 4.26650 4.30173 4.32650 Alpha virt. eigenvalues -- 4.36589 4.39789 4.42085 4.46247 4.49815 Alpha virt. eigenvalues -- 4.50648 4.51162 4.55555 4.61161 4.71098 Alpha virt. eigenvalues -- 4.73609 4.78722 4.87415 4.99439 5.25674 Alpha virt. eigenvalues -- 5.53704 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 15.276400 -0.000000 -0.000004 0.018417 -0.003629 0.000000 2 F -0.000000 9.159163 0.000000 0.000000 0.000001 0.000000 3 F -0.000004 0.000000 9.190049 0.000010 0.000002 -0.000000 4 O 0.018417 0.000000 0.000010 8.254663 0.287006 -0.000067 5 H -0.003629 0.000001 0.000002 0.287006 0.369755 0.000004 6 N 0.000000 0.000000 -0.000000 -0.000067 0.000004 6.795509 7 N 0.000000 0.000000 -0.000061 0.000113 -0.000001 -0.069197 8 N -0.000033 -0.000000 -0.000417 -0.000777 -0.000183 -0.082263 9 N -0.069350 -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 0.443096 12 C 0.000008 -0.000000 -0.000011 0.003160 -0.000262 0.499950 13 C -0.000354 0.000000 -0.001455 -0.068506 0.007890 0.005593 14 C -0.001092 -0.000022 -0.002639 0.184577 -0.017601 -0.000030 15 C 0.000635 0.003906 -0.055031 -0.036608 -0.005078 -0.000083 16 C 0.000007 -0.036401 0.002222 -0.001933 0.001871 -0.000371 17 C -0.000004 0.245368 0.000102 0.000908 0.000040 -0.000042 18 C 0.000000 -0.039179 0.002032 -0.000004 -0.000024 -0.000001 19 C -0.000001 0.003957 -0.036602 -0.000096 0.000018 0.000004 20 C -0.000043 0.000037 0.222471 0.002174 0.000246 0.000021 21 C -0.070578 0.000000 -0.001283 -0.050974 -0.004369 -0.000001 22 C 0.245526 0.000000 0.000805 -0.006722 0.001223 0.000000 23 C 0.301880 0.000000 0.000000 0.000571 -0.000114 0.000000 24 C -0.074441 0.000000 -0.000000 0.000022 -0.000001 -0.000000 25 C 0.001576 0.000000 0.000000 0.000000 0.000000 0.000000 26 C 0.000132 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 0.000103 -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 -0.039381 33 H 0.000031 0.000000 0.000000 0.003131 -0.000115 -0.027374 34 H -0.000004 -0.001142 -0.000018 0.008623 -0.001437 0.000045 35 H -0.000000 -0.000073 -0.000012 -0.000000 0.000000 0.000000 36 H 0.003985 -0.000000 0.015017 0.002600 0.000016 -0.000000 37 H -0.028240 0.000000 0.000000 -0.000000 -0.000000 0.000000 38 H 0.000019 0.000000 0.000000 -0.000000 0.000000 0.000000 39 H -0.000000 0.000000 -0.000000 -0.000000 -0.000000 0.000000 40 H -0.000000 0.000000 0.000000 -0.000000 0.000000 0.000000 41 H 0.000061 0.000000 0.000000 0.000000 -0.000000 0.000000 42 H -0.000006 -0.000000 0.009782 0.002712 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0.000000 26 C 0.001475 0.371912 -0.024102 0.000418 0.003510 0.000000 27 C 0.000081 -0.025614 0.376309 0.003227 0.000466 -0.000000 28 C -0.000000 0.002361 -0.035480 -0.036156 0.002456 0.000000 29 C 0.000000 0.000537 0.003125 0.376690 -0.029902 -0.000000 30 C -0.000164 0.003605 0.000492 -0.024125 0.376351 0.000000 31 C 0.000000 -0.000169 -0.003419 -0.003587 -0.000148 0.000000 32 H 0.000000 -0.000000 0.000000 -0.000000 -0.000000 -0.000019 33 H -0.000000 0.000000 0.000000 0.000000 -0.000000 -0.000097 34 H -0.000000 0.000000 -0.000000 0.000000 0.000000 -0.000004 35 H 0.000000 -0.000000 0.000000 -0.000000 -0.000000 -0.000000 36 H 0.000001 0.000000 0.000000 -0.000000 0.000058 -0.000051 37 H 0.434928 0.000610 0.000001 0.000000 -0.000005 0.000000 38 H 0.000610 0.523773 -0.003625 0.000016 -0.000138 0.000000 39 H 0.000001 -0.003625 0.492898 -0.000131 0.000016 0.000000 40 H 0.000000 0.000016 -0.000131 0.494156 -0.003438 0.000000 41 H -0.000005 -0.000138 0.000016 -0.003438 0.502151 0.000000 42 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.490916 43 H 0.000000 -0.000000 0.000000 -0.000000 -0.000000 -0.018298 43 1 S 0.000668 2 F -0.000000 3 F 0.000139 4 O -0.001511 5 H -0.000192 6 N 0.000078 7 N 0.002472 8 N -0.035674 9 N -0.000021 10 N 0.000000 11 C -0.000243 12 C -0.001463 13 C 0.390507 14 C -0.039099 15 C 0.005326 16 C 0.000021 17 C -0.000001 18 C -0.000000 19 C -0.000001 20 C 0.000030 21 C -0.002800 22 C 0.001088 23 C -0.000004 24 C -0.000002 25 C 0.000000 26 C 0.000000 27 C -0.000000 28 C -0.000000 29 C -0.000000 30 C 0.000000 31 C 0.000000 32 H 0.000005 33 H 0.000527 34 H -0.000010 35 H -0.000000 36 H 0.000125 37 H 0.000000 38 H -0.000000 39 H 0.000000 40 H -0.000000 41 H -0.000000 42 H -0.018298 43 H 0.506301 Mulliken charges: 1 1 S 0.398317 2 F -0.335613 3 F -0.345102 4 O -0.601705 5 H 0.365114 6 N -0.525313 7 N -0.301847 8 N -0.272994 9 N -0.512492 10 N -0.525822 11 C 0.189594 12 C 0.264208 13 C -0.083471 14 C 0.234676 15 C -0.013069 16 C -0.248283 17 C 0.413204 18 C -0.248500 19 C -0.192557 20 C 0.353787 21 C -0.120378 22 C 0.076645 23 C -0.377225 24 C 0.318965 25 C 0.065734 26 C -0.158890 27 C -0.136984 28 C 0.063380 29 C -0.131213 30 C -0.145939 31 C 0.279032 32 H 0.173812 33 H 0.201025 34 H 0.161161 35 H 0.162196 36 H 0.208388 37 H 0.233863 38 H 0.165967 39 H 0.191911 40 H 0.190826 41 H 0.180028 42 H 0.193536 43 H 0.192030 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 0.398317 2 F -0.335613 3 F -0.345102 4 O -0.236591 6 N -0.525313 7 N -0.301847 8 N -0.272994 9 N -0.512492 10 N -0.525822 11 C 0.363406 12 C 0.465233 13 C 0.302094 14 C 0.234676 15 C -0.013069 16 C -0.087122 17 C 0.413204 18 C -0.086304 19 C -0.192557 20 C 0.353787 21 C 0.088010 22 C 0.076645 23 C -0.143362 24 C 0.318965 25 C 0.065734 26 C 0.007078 27 C 0.054927 28 C 0.063380 29 C 0.059613 30 C 0.034088 31 C 0.279032 APT charges: 1 1 S 0.371485 2 F -0.846609 3 F -0.397929 4 O -0.580728 5 H 0.259499 6 N -0.636857 7 N -0.308592 8 N -0.402205 9 N -0.168480 10 N -0.652155 11 C 0.312744 12 C 0.448074 13 C 0.580336 14 C 0.107009 15 C 0.442206 16 C -0.289546 17 C 0.810427 18 C 0.590873 19 C -0.797089 20 C 0.092073 21 C 0.428948 22 C 0.151254 23 C -0.628565 24 C 0.022366 25 C 0.221846 26 C -0.170959 27 C 0.104706 28 C -0.155363 29 C 0.020688 30 C -0.210346 31 C 0.576217 32 H 0.052879 33 H 0.106783 34 H 0.116301 35 H -0.063159 36 H 0.070615 37 H 0.148519 38 H 0.070630 39 H 0.035582 40 H 0.041714 41 H 0.100559 42 H 0.048489 43 H -0.024242 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 S 0.371485 2 F -0.846609 3 F -0.397929 4 O -0.321229 6 N -0.636857 7 N -0.308592 8 N -0.402205 9 N -0.168480 10 N -0.652155 11 C 0.365623 12 C 0.554856 13 C 0.604583 14 C 0.107009 15 C 0.442206 16 C -0.173245 17 C 0.810427 18 C 0.527715 19 C -0.797089 20 C 0.092073 21 C 0.499563 22 C 0.151254 23 C -0.480046 24 C 0.022366 25 C 0.221846 26 C -0.100329 27 C 0.140289 28 C -0.155363 29 C 0.062402 30 C -0.109786 31 C 0.576217 Electronic spatial extent (au): = 102079.0491 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0340 Y= -9.0129 Z= 5.8650 Tot= 10.7533 Quadrupole moment (field-independent basis, Debye-Ang): XX= -182.6021 YY= -310.1439 ZZ= -191.7294 XY= -12.8112 XZ= 35.3241 YZ= -38.1471 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 45.5564 YY= -81.9854 ZZ= 36.4291 XY= -12.8112 XZ= 35.3241 YZ= -38.1471 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -1150.6094 YYY= -5579.5187 ZZZ= -5349.8398 XYY= -574.3889 XXY= -1403.9737 XXZ= -1150.7895 XZZ= 34.8151 YZZ= -2372.1322 YYZ= -2037.7750 XYZ= 161.3889 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -7395.6211 YYYY= -80045.7538 ZZZZ= -114841.0013 XXXY= -8429.5379 XXXZ= -5575.5000 YYYX= -10716.0189 YYYZ= -37726.3681 ZZZX= -1508.3830 ZZZY= -53110.4937 XXYY= -12419.8726 XXZZ= -12400.5033 YYZZ= -36168.5148 XXYZ= -9004.9409 YYXZ= -1352.1101 ZZXY= -412.2342 N-N= 2.809461756380D+03 E-N=-9.726507424613D+03 KE= 1.743365021520D+03 Exact polarizability: 207.400 -50.295 496.990 -12.640-247.6471182.643 Approx polarizability: 403.382-635.0953567.156 871.725********7908.279 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 --- -2.7269 -0.0015 -0.0011 -0.0007 3.8307 7.5755 Low frequencies --- 16.9287 24.8404 33.0291 Diagonal vibrational polarizability: 220.0624708 170.0612113 260.1132403 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 -- 16.8723 24.7732 33.0230 Red. masses -- 9.8760 4.5173 6.6754 Frc consts -- 0.0017 0.0016 0.0043 IR Inten -- 1.2928 0.3771 2.3272 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 -0.06 -0.09 0.02 2 9 0.21 -0.05 -0.22 -0.01 0.07 -0.02 0.02 0.02 0.01 3 9 -0.16 0.02 0.00 0.03 0.01 -0.01 0.06 -0.08 0.05 4 8 -0.09 0.02 -0.01 -0.05 0.02 -0.01 0.00 -0.08 -0.01 5 1 -0.09 0.01 -0.05 -0.06 0.03 0.01 0.00 -0.07 -0.01 6 7 0.11 0.01 0.14 -0.04 -0.10 0.03 -0.08 0.22 -0.14 7 7 0.02 0.02 0.10 -0.00 -0.07 -0.02 0.05 0.12 0.09 8 7 -0.02 0.03 0.11 -0.03 -0.05 0.01 0.01 0.03 -0.01 9 7 -0.14 0.00 -0.01 -0.01 0.02 0.00 -0.03 -0.07 -0.01 10 7 0.29 -0.03 0.10 -0.08 -0.05 0.00 0.09 0.17 -0.04 11 6 0.10 0.01 0.12 -0.01 -0.10 0.00 -0.01 0.24 0.01 12 6 0.03 0.02 0.12 -0.04 -0.07 0.03 -0.07 0.09 -0.15 13 6 -0.10 0.04 0.08 -0.03 -0.02 -0.00 0.02 -0.09 0.02 14 6 -0.12 0.02 -0.00 -0.03 0.02 -0.01 0.02 -0.09 0.01 15 6 -0.05 0.00 -0.06 -0.01 0.03 -0.01 0.03 -0.06 0.02 16 6 0.04 -0.02 -0.11 -0.02 0.04 -0.01 0.02 -0.03 0.01 17 6 0.11 -0.03 -0.16 0.00 0.06 -0.02 0.03 -0.01 0.02 18 6 0.10 -0.03 -0.17 0.04 0.05 -0.02 0.05 -0.01 0.04 19 6 0.00 -0.01 -0.11 0.05 0.04 -0.02 0.06 -0.03 0.06 20 6 -0.07 0.00 -0.06 0.02 0.03 -0.01 0.05 -0.06 0.04 21 6 -0.18 0.02 -0.02 -0.03 0.02 -0.01 0.01 -0.09 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 0.00 -0.01 0.09 0.02 0.02 -0.07 -0.06 0.02 24 6 -0.09 0.00 -0.00 0.04 0.02 0.01 -0.05 -0.05 0.00 25 6 -0.03 -0.01 0.01 0.03 0.01 0.01 -0.04 -0.02 -0.01 26 6 0.05 -0.01 0.02 0.23 0.03 0.04 0.09 0.03 0.04 27 6 0.13 -0.01 0.04 0.21 0.01 0.04 0.12 0.07 0.04 28 6 0.12 -0.02 0.05 -0.02 -0.02 0.00 0.01 0.07 -0.03 29 6 0.04 -0.02 0.05 -0.23 -0.04 -0.03 -0.13 0.01 -0.08 30 6 -0.04 -0.01 0.03 -0.20 -0.02 -0.03 -0.15 -0.03 -0.07 31 6 0.22 -0.02 0.08 -0.05 -0.04 0.00 0.05 0.12 -0.03 32 1 0.15 0.00 0.13 0.00 -0.13 -0.01 0.01 0.33 0.07 33 1 0.01 0.03 0.13 -0.06 -0.05 0.06 -0.11 0.04 -0.25 34 1 0.06 -0.02 -0.11 -0.04 0.04 -0.01 0.00 -0.03 -0.01 35 1 0.16 -0.05 -0.22 0.06 0.07 -0.03 0.05 0.01 0.05 36 1 -0.21 0.02 -0.02 -0.05 0.02 -0.01 0.03 -0.09 0.02 37 1 -0.04 0.00 -0.01 0.13 0.02 0.02 -0.10 -0.05 0.03 38 1 0.06 -0.01 0.00 0.42 0.05 0.07 0.18 0.04 0.09 39 1 0.19 -0.02 0.04 0.37 0.03 0.07 0.23 0.11 0.08 40 1 0.03 -0.02 0.06 -0.41 -0.06 -0.06 -0.22 0.01 -0.13 41 1 -0.10 -0.01 0.02 -0.35 -0.04 -0.05 -0.26 -0.07 -0.11 42 1 -0.13 0.05 0.09 -0.01 -0.02 -0.02 0.04 -0.12 0.11 43 1 -0.13 0.06 0.12 -0.04 -0.01 0.01 0.01 -0.16 -0.04 4 5 6 A A A Frequencies -- 36.1660 44.0123 50.6369 Red. masses -- 8.5333 9.0758 7.2807 Frc consts -- 0.0066 0.0104 0.0110 IR Inten -- 0.7836 2.0990 0.7198 Atom AN X Y Z X Y Z X Y Z 1 16 -0.10 -0.00 -0.06 0.15 -0.10 0.02 -0.08 -0.02 -0.02 2 9 -0.24 0.02 0.16 -0.00 0.18 -0.09 0.22 -0.00 -0.05 3 9 0.06 0.01 -0.05 -0.13 -0.02 0.15 -0.12 0.06 0.15 4 8 0.08 0.01 -0.03 -0.08 -0.04 -0.08 0.12 0.02 0.01 5 1 0.08 -0.01 -0.05 -0.07 -0.05 -0.04 0.12 0.01 -0.02 6 7 0.29 -0.06 0.10 0.16 -0.04 0.08 -0.04 -0.11 -0.01 7 7 0.07 -0.02 -0.01 -0.02 -0.03 0.03 -0.17 -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 -0.05 0.00 -0.05 -0.05 -0.12 -0.02 0.07 -0.01 0.01 10 7 0.18 0.01 0.00 -0.04 0.23 -0.14 0.08 0.06 -0.01 11 6 0.18 -0.06 0.03 0.09 -0.04 0.06 -0.20 -0.11 -0.12 12 6 0.24 -0.01 0.09 0.09 -0.03 0.07 0.08 -0.03 0.02 13 6 0.05 0.04 0.01 -0.08 -0.02 0.02 0.08 0.07 -0.06 14 6 0.05 0.01 -0.02 -0.09 -0.04 -0.03 0.09 0.03 0.02 15 6 0.02 0.01 -0.01 -0.06 0.01 -0.01 0.04 0.03 0.06 16 6 -0.05 0.01 0.04 -0.03 0.06 -0.07 0.12 0.01 0.01 17 6 -0.15 0.01 0.10 -0.03 0.13 -0.03 0.10 0.01 0.02 18 6 -0.17 0.01 0.11 -0.08 0.13 0.08 -0.03 0.02 0.10 19 6 -0.09 0.01 0.05 -0.11 0.08 0.14 -0.12 0.03 0.15 20 6 0.00 0.01 -0.00 -0.10 0.02 0.09 -0.07 0.04 0.12 21 6 0.02 0.00 -0.03 -0.11 -0.09 -0.02 0.13 -0.00 0.04 22 6 -0.04 0.00 -0.04 -0.02 -0.11 -0.02 0.06 -0.01 0.01 23 6 -0.14 -0.01 -0.07 0.18 -0.09 0.04 -0.14 -0.03 -0.03 24 6 -0.10 -0.00 -0.06 0.06 -0.10 0.00 -0.04 -0.02 -0.01 25 6 -0.08 -0.01 -0.06 0.05 -0.06 -0.01 -0.05 -0.02 -0.01 26 6 0.02 0.00 -0.04 -0.02 -0.02 0.02 0.01 0.00 0.00 27 6 0.08 0.01 -0.03 -0.04 0.05 -0.01 0.03 0.01 0.00 28 6 0.02 -0.00 -0.03 0.01 0.06 -0.07 -0.01 0.01 -0.02 29 6 -0.10 -0.01 -0.05 0.09 0.02 -0.10 -0.07 -0.01 -0.04 30 6 -0.15 -0.02 -0.07 0.10 -0.04 -0.07 -0.09 -0.02 -0.04 31 6 0.10 0.01 -0.02 -0.02 0.14 -0.10 0.04 0.03 -0.01 32 1 0.19 -0.09 0.02 0.11 -0.05 0.06 -0.33 -0.17 -0.17 33 1 0.29 0.01 0.13 0.12 -0.03 0.08 0.23 -0.00 0.10 34 1 -0.05 0.01 0.04 -0.00 0.06 -0.14 0.23 0.01 -0.05 35 1 -0.25 0.02 0.17 -0.08 0.18 0.11 -0.06 0.01 0.11 36 1 0.05 0.01 -0.02 -0.20 -0.10 -0.01 0.18 -0.00 0.07 37 1 -0.19 -0.01 -0.08 0.30 -0.08 0.06 -0.24 -0.03 -0.05 38 1 0.08 0.01 -0.03 -0.08 -0.03 0.06 0.05 0.00 0.02 39 1 0.17 0.02 -0.01 -0.11 0.08 0.01 0.08 0.03 0.02 40 1 -0.14 -0.02 -0.06 0.14 0.04 -0.14 -0.11 -0.01 -0.05 41 1 -0.23 -0.02 -0.08 0.16 -0.08 -0.09 -0.14 -0.03 -0.05 42 1 0.02 0.05 -0.01 -0.10 -0.02 0.03 0.05 0.09 -0.13 43 1 0.05 0.07 0.04 -0.10 -0.01 0.04 0.14 0.12 -0.06 7 8 9 A A A Frequencies -- 60.8099 75.3938 87.6051 Red. masses -- 10.2181 5.6953 8.3332 Frc consts -- 0.0223 0.0191 0.0377 IR Inten -- 0.7470 0.9393 0.5620 Atom AN X Y Z X Y Z X Y Z 1 16 0.28 0.02 0.05 0.02 0.03 -0.01 -0.04 -0.03 -0.10 2 9 -0.01 0.01 0.04 0.05 -0.02 -0.02 -0.04 -0.09 0.11 3 9 0.07 0.01 -0.02 -0.10 0.04 0.05 -0.01 0.11 -0.05 4 8 0.06 0.02 0.02 0.01 0.01 0.01 0.07 0.10 0.04 5 1 0.06 0.00 0.07 0.01 0.02 -0.02 0.08 0.07 -0.01 6 7 -0.13 -0.04 0.01 -0.12 -0.04 -0.04 -0.22 -0.05 0.13 7 7 -0.04 -0.01 -0.02 0.33 -0.05 0.04 0.10 0.02 0.06 8 7 -0.00 0.01 0.01 0.01 -0.05 -0.02 0.03 0.07 0.11 9 7 -0.19 -0.02 -0.04 0.02 0.03 -0.01 0.02 -0.08 0.03 10 7 0.38 0.04 0.07 0.05 -0.04 0.02 -0.05 0.24 -0.18 11 6 -0.12 -0.04 -0.02 0.24 -0.04 0.02 -0.05 -0.06 0.08 12 6 -0.06 -0.01 0.03 -0.25 -0.04 -0.07 -0.17 0.04 0.15 13 6 0.03 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 0.02 0.02 0.01 0.02 0.00 -0.01 0.02 0.07 0.02 16 6 -0.00 0.01 0.03 0.07 -0.01 -0.03 0.00 0.03 0.07 17 6 0.02 0.01 0.02 -0.01 -0.01 0.01 0.00 -0.03 0.03 18 6 0.07 0.01 -0.02 -0.15 -0.00 0.09 0.05 -0.04 -0.07 19 6 0.09 0.01 -0.04 -0.17 0.01 0.10 0.06 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 -0.03 0.02 0.00 0.04 0.02 -0.01 -0.01 0.06 0.05 22 6 -0.01 0.00 -0.00 0.03 0.03 -0.01 -0.01 -0.02 -0.00 23 6 0.14 -0.00 0.02 -0.00 0.03 -0.01 -0.02 -0.12 -0.08 24 6 -0.12 -0.02 -0.03 -0.00 0.03 -0.02 0.02 -0.13 -0.01 25 6 -0.22 -0.04 -0.05 -0.02 0.02 -0.02 0.04 -0.14 -0.01 26 6 -0.26 -0.04 -0.05 -0.03 0.01 -0.03 0.05 -0.10 0.02 27 6 -0.19 -0.03 -0.04 -0.02 -0.00 -0.02 0.05 -0.05 0.01 28 6 -0.09 -0.02 -0.02 -0.02 -0.00 -0.01 0.05 -0.04 -0.05 29 6 -0.13 -0.02 -0.03 -0.03 0.01 -0.00 0.05 -0.08 -0.08 30 6 -0.20 -0.03 -0.04 -0.03 0.02 -0.01 0.05 -0.13 -0.06 31 6 0.14 0.01 0.02 0.02 -0.02 0.00 0.00 0.07 -0.10 32 1 -0.17 -0.06 -0.04 0.44 -0.04 0.06 -0.04 -0.12 0.04 33 1 -0.05 0.01 0.05 -0.54 -0.04 -0.12 -0.27 0.08 0.20 34 1 -0.04 0.02 0.06 0.15 -0.01 -0.08 -0.02 0.03 0.13 35 1 0.08 0.00 -0.03 -0.22 -0.01 0.13 0.08 -0.07 -0.11 36 1 -0.15 0.02 -0.02 0.04 0.02 -0.01 -0.02 0.05 0.10 37 1 0.26 -0.00 0.03 -0.02 0.03 -0.02 -0.03 -0.14 -0.12 38 1 -0.32 -0.05 -0.06 -0.02 0.01 -0.04 0.05 -0.11 0.05 39 1 -0.19 -0.03 -0.04 -0.02 -0.01 -0.03 0.05 -0.02 0.04 40 1 -0.07 -0.02 -0.02 -0.03 0.01 0.01 0.05 -0.08 -0.12 41 1 -0.20 -0.03 -0.04 -0.04 0.03 -0.00 0.06 -0.17 -0.09 42 1 0.02 0.04 -0.02 0.04 -0.01 -0.06 -0.02 0.18 0.02 43 1 0.04 0.05 0.01 0.02 0.01 0.00 0.03 0.22 0.14 10 11 12 A A A Frequencies -- 104.9081 129.1800 139.1888 Red. masses -- 6.8686 7.8088 9.7293 Frc consts -- 0.0445 0.0768 0.1111 IR Inten -- 3.0516 1.9127 2.2570 Atom AN X Y Z X Y Z X Y Z 1 16 -0.01 -0.02 0.03 -0.01 0.07 -0.05 -0.04 -0.05 -0.01 2 9 -0.04 -0.02 0.02 0.10 -0.03 -0.08 -0.15 0.04 0.03 3 9 -0.11 0.06 0.04 0.13 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 0.04 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 -0.13 -0.08 -0.02 0.12 0.01 0.01 0.12 8 7 -0.12 0.02 -0.14 0.01 -0.08 0.07 0.09 0.01 0.13 9 7 0.16 -0.02 0.10 0.21 0.05 0.08 0.32 0.00 0.02 10 7 0.09 0.14 0.02 0.14 0.21 -0.04 0.20 -0.25 0.07 11 6 0.21 -0.02 -0.09 -0.06 0.06 0.08 -0.10 0.02 0.10 12 6 -0.01 0.01 -0.11 0.07 -0.04 -0.00 0.01 0.01 0.11 13 6 -0.07 0.04 -0.13 -0.02 -0.14 0.07 -0.00 -0.01 0.09 14 6 -0.05 0.03 0.02 -0.05 0.01 0.00 -0.02 -0.03 -0.02 15 6 -0.10 0.05 0.05 0.02 0.01 -0.03 0.01 -0.03 -0.04 16 6 -0.11 0.03 0.07 0.04 0.00 -0.05 -0.00 -0.01 -0.05 17 6 -0.01 -0.00 -0.01 -0.02 -0.01 -0.02 -0.01 0.01 -0.03 18 6 0.14 -0.01 -0.13 -0.18 0.00 0.06 0.10 -0.00 -0.09 19 6 0.11 0.00 -0.13 -0.16 0.01 0.04 0.08 -0.01 -0.06 20 6 -0.03 0.04 -0.01 -0.00 0.01 -0.05 -0.03 -0.02 -0.01 21 6 0.09 0.01 0.07 0.04 0.08 0.01 0.05 -0.04 -0.01 22 6 0.12 -0.01 0.08 0.11 0.09 0.04 0.17 -0.04 0.00 23 6 -0.04 -0.05 0.03 0.05 0.01 -0.04 0.01 -0.00 -0.00 24 6 0.05 -0.04 0.07 0.14 0.00 0.03 0.19 0.02 0.00 25 6 -0.02 -0.06 0.06 0.05 -0.05 0.03 0.09 0.07 -0.05 26 6 -0.05 -0.05 0.07 -0.02 -0.08 0.01 -0.01 0.08 -0.06 27 6 -0.07 -0.03 0.06 -0.11 -0.10 -0.00 -0.13 0.09 -0.10 28 6 -0.07 -0.03 0.04 -0.12 -0.10 0.00 -0.15 0.09 -0.14 29 6 -0.09 -0.05 0.03 -0.12 -0.09 0.01 -0.12 0.08 -0.14 30 6 -0.06 -0.06 0.04 -0.03 -0.07 0.03 0.00 0.06 -0.11 31 6 -0.01 0.03 0.04 -0.02 -0.01 -0.01 -0.03 -0.00 -0.07 32 1 0.36 -0.03 -0.07 -0.12 0.12 0.10 -0.17 0.02 0.09 33 1 -0.09 0.01 -0.11 0.15 -0.08 -0.05 0.04 0.01 0.11 34 1 -0.18 0.03 0.13 0.10 0.00 -0.08 -0.04 -0.01 -0.04 35 1 0.27 -0.02 -0.24 -0.27 -0.01 0.12 0.18 0.01 -0.14 36 1 0.15 0.01 0.10 0.13 0.08 -0.00 0.09 -0.05 0.01 37 1 -0.13 -0.06 0.00 -0.01 -0.01 -0.08 -0.12 0.00 -0.01 38 1 -0.03 -0.05 0.08 0.01 -0.07 0.00 0.03 0.08 -0.03 39 1 -0.07 -0.02 0.07 -0.13 -0.11 -0.01 -0.17 0.11 -0.09 40 1 -0.10 -0.05 0.01 -0.15 -0.10 0.01 -0.16 0.08 -0.18 41 1 -0.05 -0.07 0.03 -0.01 -0.06 0.04 0.04 0.04 -0.12 42 1 -0.07 0.05 -0.18 0.08 -0.19 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 -- 157.5379 162.5741 179.1028 Red. masses -- 7.9025 9.3250 8.8958 Frc consts -- 0.1156 0.1452 0.1681 IR Inten -- 5.8993 10.1246 2.4927 Atom AN X Y Z X Y Z X Y Z 1 16 -0.05 -0.09 0.08 -0.00 0.10 -0.01 0.06 -0.10 0.09 2 9 -0.01 0.11 -0.17 -0.20 0.11 0.00 -0.10 -0.03 0.05 3 9 0.15 -0.09 -0.17 -0.19 -0.11 0.18 -0.12 0.26 -0.10 4 8 0.20 -0.03 -0.11 0.11 -0.07 -0.03 -0.08 0.02 -0.15 5 1 0.23 -0.17 -0.12 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 0.01 -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 -0.00 0.10 -0.07 -0.05 13 6 0.00 0.20 -0.03 0.06 -0.02 0.01 0.08 -0.13 0.02 14 6 0.02 -0.01 -0.06 0.05 -0.06 -0.05 0.04 0.00 -0.06 15 6 -0.02 -0.04 -0.09 0.07 -0.10 -0.10 0.14 0.11 -0.11 16 6 -0.04 -0.01 -0.11 0.07 -0.06 -0.14 0.17 0.09 -0.12 17 6 -0.06 0.04 -0.09 0.01 0.01 -0.07 0.01 0.03 -0.07 18 6 -0.11 0.05 -0.00 0.09 0.00 -0.05 -0.08 0.03 -0.10 19 6 -0.06 0.00 -0.01 0.08 -0.03 -0.01 -0.07 0.05 -0.13 20 6 0.01 -0.04 -0.09 -0.01 -0.09 0.00 0.02 0.13 -0.12 21 6 -0.04 -0.10 -0.02 -0.01 0.00 -0.08 0.08 -0.07 0.00 22 6 0.04 -0.08 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 -0.02 0.07 -0.00 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 -0.06 -0.00 0.07 -0.02 -0.12 0.17 0.04 0.02 0.07 30 6 -0.01 -0.00 0.08 -0.02 0.01 0.13 -0.06 -0.01 0.05 31 6 -0.05 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 -0.12 0.15 0.18 0.09 -0.02 -0.01 0.18 -0.11 -0.11 34 1 -0.04 -0.01 -0.15 0.05 -0.07 -0.17 0.23 0.09 -0.12 35 1 -0.16 0.08 0.05 0.12 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 0.11 0.04 -0.03 -0.12 -0.08 0.00 0.09 39 1 -0.08 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 0.27 0.07 0.03 0.05 41 1 0.01 0.01 0.09 -0.04 0.09 0.19 -0.09 -0.01 0.05 42 1 -0.13 0.24 -0.08 0.03 -0.01 0.01 0.15 -0.15 0.07 43 1 0.08 0.30 0.02 0.05 -0.00 0.04 -0.01 -0.19 0.03 16 17 18 A A A Frequencies -- 192.3881 226.2821 252.7801 Red. masses -- 7.6098 7.4604 6.9299 Frc consts -- 0.1660 0.2251 0.2609 IR Inten -- 1.9912 13.3743 1.3239 Atom AN X Y Z X Y Z X Y Z 1 16 -0.15 -0.04 -0.01 0.00 -0.10 0.14 0.00 -0.05 0.10 2 9 0.00 -0.08 0.12 0.12 -0.07 0.02 -0.09 -0.02 0.10 3 9 -0.02 0.13 0.02 0.03 0.11 -0.04 0.05 -0.01 0.03 4 8 0.02 0.01 -0.06 -0.01 -0.05 -0.14 -0.11 0.01 0.10 5 1 0.02 0.03 -0.10 -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 0.00 0.04 -0.12 0.06 -0.08 8 7 0.01 -0.02 -0.05 0.01 0.01 0.04 -0.22 0.10 -0.05 9 7 -0.18 -0.03 -0.05 0.05 0.03 -0.10 0.06 0.00 0.01 10 7 0.16 0.04 0.06 0.03 0.11 -0.14 0.00 0.00 -0.09 11 6 0.01 -0.01 -0.05 -0.01 0.00 0.04 0.06 -0.02 -0.01 12 6 0.02 -0.02 -0.06 -0.01 0.00 0.04 -0.12 0.07 0.05 13 6 0.04 -0.02 -0.03 -0.03 -0.00 0.01 -0.08 0.05 -0.00 14 6 0.04 0.00 -0.01 -0.02 -0.05 -0.03 -0.05 0.01 0.03 15 6 0.09 0.06 -0.00 -0.08 0.07 0.09 0.15 -0.01 -0.09 16 6 0.12 0.04 0.01 -0.16 0.07 0.15 0.33 -0.03 -0.18 17 6 0.05 -0.01 0.03 -0.04 0.02 0.07 0.12 -0.02 -0.05 18 6 0.01 -0.01 0.01 0.01 0.01 -0.01 -0.03 -0.01 0.06 19 6 0.01 0.02 -0.01 -0.00 0.03 -0.01 0.02 -0.01 0.02 20 6 0.05 0.07 0.01 -0.03 0.07 0.04 0.11 -0.01 -0.04 21 6 -0.11 -0.04 -0.04 0.02 -0.12 -0.03 -0.07 -0.00 0.02 22 6 -0.25 -0.05 -0.07 0.04 -0.10 -0.03 0.04 -0.04 0.02 23 6 0.27 0.02 0.08 -0.07 0.08 0.10 -0.06 0.01 0.07 24 6 0.15 0.02 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 0.01 0.05 -0.00 0.14 0.01 -0.02 0.04 -0.03 31 6 -0.11 -0.01 0.01 0.01 -0.15 -0.05 0.03 -0.06 -0.06 32 1 -0.00 0.00 -0.05 -0.01 -0.00 0.04 0.19 -0.08 -0.02 33 1 0.03 -0.03 -0.07 -0.02 0.01 0.05 -0.19 0.11 0.11 34 1 0.15 0.04 0.02 -0.19 0.07 0.19 0.42 -0.03 -0.22 35 1 -0.06 -0.02 0.05 0.09 -0.00 -0.07 -0.19 -0.00 0.17 36 1 -0.11 -0.04 -0.02 0.03 -0.12 -0.01 -0.14 -0.01 0.05 37 1 0.52 0.04 0.15 -0.14 0.14 0.16 -0.13 0.03 0.09 38 1 0.13 0.02 0.06 0.09 0.07 -0.31 0.01 0.01 -0.13 39 1 -0.20 -0.03 -0.02 0.06 -0.22 -0.22 0.03 -0.06 -0.08 40 1 -0.15 -0.02 -0.00 -0.03 -0.06 0.21 0.00 -0.01 0.05 41 1 0.16 0.03 0.07 -0.02 0.23 0.08 -0.03 0.06 -0.02 42 1 0.06 -0.02 -0.04 -0.08 0.01 0.03 -0.12 0.06 0.01 43 1 0.06 -0.02 -0.04 -0.04 0.02 0.04 0.01 0.05 -0.08 19 20 21 A A A Frequencies -- 276.8125 283.8958 292.4892 Red. masses -- 9.9191 5.8833 6.7087 Frc consts -- 0.4478 0.2794 0.3381 IR Inten -- 0.7890 3.8349 2.5589 Atom AN X Y Z X Y Z X Y Z 1 16 -0.02 -0.01 0.17 -0.13 -0.04 0.04 -0.06 0.05 -0.02 2 9 -0.09 0.18 -0.15 -0.01 0.02 -0.04 -0.00 0.04 0.00 3 9 -0.08 0.07 -0.12 -0.01 -0.04 -0.00 -0.01 0.13 -0.06 4 8 0.15 0.04 0.37 -0.12 0.04 0.10 0.32 -0.10 -0.05 5 1 0.16 -0.02 0.29 -0.14 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 -0.05 13 6 0.09 -0.01 0.01 0.04 0.01 -0.01 -0.03 -0.01 0.03 14 6 0.08 0.07 0.12 0.02 0.03 0.02 0.01 -0.05 0.02 15 6 -0.01 -0.03 -0.00 -0.01 -0.01 -0.00 0.02 -0.00 0.02 16 6 -0.03 -0.02 -0.04 -0.03 -0.01 -0.00 0.01 0.02 0.01 17 6 -0.03 0.01 -0.06 -0.02 -0.01 -0.01 0.01 0.02 0.00 18 6 -0.02 0.01 -0.07 -0.00 -0.01 -0.01 0.00 0.02 -0.01 19 6 -0.05 -0.01 -0.06 -0.01 -0.00 -0.01 0.00 -0.00 -0.00 20 6 -0.04 -0.02 -0.06 -0.02 -0.01 -0.01 0.01 0.02 0.01 21 6 0.07 0.08 0.12 0.10 0.02 0.05 -0.10 -0.04 -0.03 22 6 -0.06 0.01 0.08 -0.04 -0.02 0.00 0.00 0.03 0.02 23 6 -0.09 -0.00 0.12 0.30 0.03 0.12 0.13 0.03 0.02 24 6 -0.08 0.00 0.05 0.12 0.02 0.04 0.10 0.02 0.03 25 6 0.06 -0.00 0.02 -0.09 0.01 -0.02 -0.05 -0.02 -0.00 26 6 0.12 -0.04 -0.02 -0.16 -0.02 -0.06 -0.12 -0.03 -0.02 27 6 0.01 -0.05 -0.06 0.01 -0.02 -0.03 -0.00 -0.00 0.00 28 6 -0.08 -0.06 -0.15 0.19 -0.00 0.01 0.13 0.02 0.01 29 6 0.02 -0.01 -0.09 0.00 -0.00 -0.01 -0.00 -0.00 -0.02 30 6 0.12 0.00 -0.05 -0.17 -0.00 -0.05 -0.12 -0.03 -0.03 31 6 -0.06 -0.06 -0.17 0.17 -0.01 -0.00 0.12 0.02 0.00 32 1 -0.04 0.10 0.03 -0.08 -0.05 -0.08 0.12 0.13 0.16 33 1 0.09 -0.12 -0.16 0.09 0.06 0.06 -0.14 -0.14 -0.15 34 1 -0.06 -0.02 -0.01 -0.03 -0.01 -0.00 0.01 0.02 0.01 35 1 -0.02 -0.01 -0.08 0.01 -0.01 -0.03 -0.00 0.01 -0.00 36 1 0.05 0.08 0.17 0.25 0.02 0.13 -0.15 -0.03 -0.12 37 1 -0.09 0.02 0.15 0.50 0.05 0.18 0.17 0.02 0.01 38 1 0.18 -0.02 -0.04 -0.28 -0.03 -0.10 -0.20 -0.04 -0.03 39 1 -0.01 -0.02 -0.03 0.00 -0.03 -0.03 -0.02 0.01 0.01 40 1 0.01 -0.02 -0.05 -0.00 -0.01 0.02 -0.01 -0.00 -0.02 41 1 0.18 -0.04 -0.08 -0.25 -0.01 -0.06 -0.18 -0.05 -0.06 42 1 0.15 -0.01 -0.10 0.03 0.00 0.04 -0.03 0.02 -0.14 43 1 0.08 0.01 0.04 0.03 -0.01 -0.02 0.01 0.07 0.06 22 23 24 A A A Frequencies -- 316.3154 341.9227 355.8958 Red. masses -- 10.0144 7.7927 4.6570 Frc consts -- 0.5904 0.5368 0.3475 IR Inten -- 2.6795 11.9662 13.5273 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 -0.14 6 7 0.05 0.02 0.02 -0.02 -0.02 0.10 0.04 0.01 0.07 7 7 -0.09 -0.02 0.07 0.00 0.09 -0.08 -0.10 0.00 0.06 8 7 -0.12 -0.05 0.02 -0.02 0.15 -0.02 -0.13 -0.00 0.02 9 7 0.02 -0.13 -0.18 -0.06 0.03 -0.02 -0.12 0.00 -0.01 10 7 -0.04 0.12 0.16 0.01 0.00 0.03 0.03 -0.00 -0.01 11 6 0.02 0.03 0.07 0.02 -0.04 -0.02 0.03 0.01 0.08 12 6 -0.06 -0.04 -0.01 -0.05 0.11 0.11 -0.10 -0.00 0.05 13 6 0.02 0.02 0.02 -0.03 -0.10 0.01 0.04 -0.02 0.02 14 6 0.05 0.09 0.05 0.02 -0.25 0.03 0.08 0.03 0.01 15 6 -0.00 -0.00 0.00 0.04 -0.08 0.07 -0.01 0.02 -0.00 16 6 -0.01 -0.03 0.01 0.01 -0.06 0.04 0.02 0.00 -0.03 17 6 -0.00 -0.01 0.00 0.02 -0.04 0.02 -0.00 -0.00 -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 0.01 0.04 34 1 -0.01 -0.03 0.02 0.00 -0.06 0.05 0.04 0.00 -0.06 35 1 0.01 -0.04 -0.03 0.06 -0.05 0.03 0.02 -0.01 -0.07 36 1 0.14 0.04 0.18 0.44 -0.08 -0.12 0.70 0.00 0.18 37 1 0.12 -0.05 -0.09 0.11 0.01 -0.05 0.22 0.02 0.06 38 1 0.01 0.17 -0.14 0.02 -0.01 0.03 0.05 -0.00 0.01 39 1 0.05 -0.09 -0.14 0.01 0.02 0.02 0.04 0.01 0.01 40 1 -0.04 0.02 0.19 0.02 0.00 -0.02 0.03 0.01 0.00 41 1 -0.06 0.28 0.19 0.04 -0.02 0.01 0.06 -0.00 0.00 42 1 0.09 0.01 -0.06 -0.18 -0.09 0.20 0.13 -0.05 0.05 43 1 0.01 0.02 0.02 0.10 -0.13 -0.11 0.01 -0.10 -0.04 25 26 27 A A A Frequencies -- 376.0617 398.3816 404.3580 Red. masses -- 8.1466 4.0495 2.9571 Frc consts -- 0.6788 0.3787 0.2849 IR Inten -- 1.7097 16.7491 0.0147 Atom AN X Y Z X Y Z X Y Z 1 16 -0.00 0.01 0.00 -0.00 0.01 -0.00 -0.00 0.00 0.00 2 9 0.10 -0.03 -0.16 0.07 -0.12 0.09 0.00 -0.01 0.00 3 9 -0.10 0.05 0.18 -0.05 -0.08 -0.00 0.00 0.00 0.00 4 8 -0.00 0.01 0.00 0.09 -0.09 0.15 -0.00 -0.01 0.01 5 1 -0.00 0.03 0.04 0.10 -0.15 -0.14 -0.00 -0.01 0.00 6 7 0.02 0.00 0.01 0.00 -0.02 0.05 -0.00 0.00 -0.00 7 7 -0.04 0.00 0.00 -0.01 0.05 -0.06 0.00 -0.00 0.00 8 7 -0.04 0.00 -0.00 -0.03 0.08 -0.02 0.00 -0.00 0.00 9 7 -0.01 0.00 -0.00 -0.00 0.01 -0.01 -0.00 -0.00 0.00 10 7 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 11 6 0.00 0.00 0.01 0.02 -0.03 -0.02 -0.00 0.00 0.00 12 6 -0.02 0.00 0.01 -0.03 0.06 0.05 0.00 -0.00 -0.00 13 6 0.01 0.00 0.01 0.05 -0.16 0.04 -0.01 0.01 -0.00 14 6 0.02 0.00 0.00 0.02 -0.05 0.00 -0.00 -0.01 -0.00 15 6 0.11 0.02 -0.09 0.02 0.00 -0.04 -0.00 -0.00 -0.00 16 6 -0.10 0.02 0.04 -0.06 0.13 -0.03 0.00 0.00 -0.00 17 6 -0.25 -0.02 0.09 -0.05 0.15 -0.03 0.00 0.00 -0.00 18 6 -0.30 -0.02 0.19 -0.05 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 -0.01 -0.16 -0.02 0.01 -0.08 0.00 -0.00 -0.00 21 6 0.04 0.00 0.00 0.01 -0.02 -0.02 0.00 -0.00 0.00 22 6 0.00 0.00 -0.00 0.00 0.00 -0.01 0.01 0.00 0.00 23 6 0.01 0.01 0.01 0.00 0.01 -0.01 -0.00 -0.00 -0.00 24 6 -0.01 0.00 -0.00 -0.00 0.01 -0.01 -0.01 -0.00 -0.00 25 6 -0.00 -0.01 0.00 -0.00 -0.01 0.00 0.01 0.00 0.00 26 6 0.00 -0.01 0.01 -0.00 -0.01 0.01 -0.20 -0.03 -0.04 27 6 0.00 0.00 0.00 0.00 0.00 0.01 0.20 0.03 0.04 28 6 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 29 6 0.00 -0.00 -0.00 0.00 -0.01 -0.01 -0.20 -0.03 -0.04 30 6 0.01 -0.01 0.00 0.01 -0.02 0.00 0.21 0.03 0.04 31 6 -0.01 0.00 -0.00 -0.00 0.01 -0.00 -0.00 -0.00 -0.00 32 1 0.02 0.00 0.02 0.05 -0.09 -0.04 -0.01 0.00 0.00 33 1 -0.03 0.00 0.01 -0.06 0.11 0.12 0.01 -0.01 -0.01 34 1 -0.10 0.01 0.09 -0.16 0.13 -0.11 0.00 0.00 -0.01 35 1 -0.48 0.06 0.37 0.00 0.19 -0.11 -0.00 0.01 0.00 36 1 0.08 -0.00 0.02 0.01 -0.02 -0.04 0.01 -0.00 -0.00 37 1 0.03 0.01 0.01 0.00 0.01 -0.00 0.04 -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 0.01 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 -- 409.3442 448.7863 449.9964 Red. masses -- 2.6010 6.5390 7.8659 Frc consts -- 0.2568 0.7760 0.9385 IR Inten -- 1.4569 68.1401 127.4017 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 0.04 2 9 0.03 -0.08 0.06 -0.08 -0.10 -0.09 -0.15 -0.19 -0.17 3 9 0.01 -0.01 0.00 0.09 0.06 0.08 0.19 0.10 0.19 4 8 -0.03 -0.10 0.08 0.07 -0.01 -0.02 0.03 0.02 0.07 5 1 -0.03 -0.10 -0.01 0.09 -0.13 -0.15 0.04 -0.04 0.49 6 7 -0.01 0.02 -0.02 -0.02 -0.01 -0.02 0.00 0.00 0.02 7 7 0.02 -0.03 0.05 0.05 0.00 -0.03 -0.02 0.01 0.02 8 7 0.03 -0.05 0.02 0.03 0.01 -0.01 -0.01 0.00 0.00 9 7 -0.03 0.01 -0.01 0.02 -0.11 0.17 -0.02 0.06 -0.11 10 7 0.01 0.00 0.01 0.07 0.03 -0.05 -0.05 -0.01 0.04 11 6 -0.02 0.02 0.02 -0.01 -0.01 -0.04 0.00 0.00 0.02 12 6 0.03 -0.04 -0.02 0.04 0.01 -0.01 -0.02 0.00 0.02 13 6 -0.10 0.14 -0.05 -0.02 -0.05 0.02 0.00 -0.01 -0.01 14 6 -0.04 -0.09 -0.01 -0.06 -0.00 0.06 0.01 0.02 -0.02 15 6 -0.02 -0.02 -0.00 -0.06 0.04 0.04 -0.01 0.09 -0.04 16 6 0.02 0.06 -0.07 0.02 0.08 -0.08 -0.07 0.12 -0.08 17 6 -0.01 0.08 -0.04 -0.06 -0.01 -0.12 -0.09 -0.06 -0.23 18 6 -0.03 0.09 -0.02 -0.03 0.00 -0.03 0.04 -0.02 -0.08 19 6 0.02 0.02 -0.00 0.03 -0.10 0.02 -0.08 -0.13 0.13 20 6 0.01 -0.01 -0.01 0.01 0.04 0.12 0.06 0.11 0.20 21 6 0.10 -0.04 0.01 -0.06 -0.00 0.10 0.06 0.02 -0.05 22 6 0.01 0.00 0.00 0.03 0.01 0.13 -0.02 0.00 -0.08 23 6 0.03 0.01 -0.01 0.10 -0.15 0.02 -0.07 0.08 -0.00 24 6 -0.03 0.00 -0.01 -0.05 -0.15 0.09 0.04 0.08 -0.06 25 6 -0.03 -0.01 -0.00 -0.16 0.11 -0.03 0.12 -0.06 0.01 26 6 0.02 -0.00 0.01 0.00 0.11 -0.07 -0.00 -0.05 0.03 27 6 0.00 0.00 0.00 0.10 0.01 -0.04 -0.07 -0.01 0.01 28 6 -0.02 0.00 -0.00 -0.05 -0.03 -0.03 0.04 0.02 0.02 29 6 0.03 0.00 0.00 0.07 0.09 0.07 -0.05 -0.05 -0.04 30 6 -0.00 -0.01 -0.00 -0.02 0.17 0.01 0.01 -0.09 -0.01 31 6 -0.03 0.00 -0.00 -0.12 -0.14 -0.03 0.09 0.08 0.03 32 1 -0.05 0.06 0.04 -0.03 -0.02 -0.05 0.02 -0.00 0.02 33 1 0.06 -0.07 -0.07 0.06 0.01 -0.00 -0.03 0.01 0.02 34 1 -0.00 0.06 -0.13 0.08 0.07 -0.07 -0.04 0.12 0.09 35 1 -0.03 0.14 0.01 0.01 0.14 0.02 0.17 0.19 -0.04 36 1 0.26 -0.03 0.00 -0.10 -0.00 0.08 0.11 0.02 -0.01 37 1 0.08 0.01 0.00 0.19 -0.25 -0.10 -0.12 0.13 0.06 38 1 0.05 0.00 0.02 0.12 0.14 -0.17 -0.08 -0.08 0.08 39 1 0.01 0.01 0.01 0.23 -0.01 -0.04 -0.17 -0.00 0.00 40 1 0.07 0.01 0.00 0.18 0.08 0.21 -0.14 -0.05 -0.13 41 1 0.00 -0.01 -0.00 0.06 0.22 0.06 -0.05 -0.12 -0.04 42 1 -0.42 0.28 -0.37 0.08 -0.10 0.14 0.05 -0.04 0.03 43 1 0.11 0.53 0.17 -0.11 -0.18 -0.04 -0.04 -0.06 -0.02 31 32 33 A A A Frequencies -- 458.6278 483.4131 495.0502 Red. masses -- 5.5277 5.0137 1.1622 Frc consts -- 0.6850 0.6903 0.1678 IR Inten -- 0.7837 15.2542 30.5820 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 0.03 0.02 -0.01 -0.02 5 1 0.00 -0.05 0.05 0.08 -0.10 -0.35 0.03 -0.13 0.97 6 7 -0.01 -0.00 -0.01 -0.02 -0.01 -0.00 -0.01 -0.00 0.00 7 7 0.02 -0.00 -0.01 0.04 0.01 -0.00 0.01 0.01 -0.00 8 7 0.01 0.00 -0.00 0.03 0.01 0.00 0.00 0.01 -0.00 9 7 -0.09 -0.07 0.08 0.01 0.05 -0.06 0.00 -0.01 -0.00 10 7 -0.10 -0.00 -0.06 -0.00 -0.00 0.03 0.00 0.01 0.01 11 6 -0.00 -0.00 -0.01 -0.01 -0.01 -0.01 -0.00 -0.00 -0.00 12 6 0.02 0.00 -0.00 0.03 0.01 0.01 0.00 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 -0.25 0.05 0.16 -0.02 0.02 0.00 16 6 0.04 0.02 -0.04 0.16 -0.01 -0.08 0.02 -0.00 -0.00 17 6 0.01 0.03 -0.02 0.01 -0.02 0.00 0.04 0.00 -0.01 18 6 -0.05 0.03 -0.00 -0.10 -0.02 0.09 -0.03 0.01 0.00 19 6 0.05 -0.01 -0.05 0.25 0.01 -0.18 0.01 0.02 -0.03 20 6 -0.03 -0.01 -0.00 -0.21 0.06 0.13 -0.01 0.02 -0.02 21 6 0.05 -0.02 0.09 0.02 -0.00 0.00 0.01 0.00 -0.01 22 6 -0.12 -0.01 0.05 0.00 -0.02 -0.03 0.01 0.01 -0.00 23 6 -0.13 -0.10 -0.04 -0.00 0.07 -0.01 0.01 -0.01 0.00 24 6 0.06 -0.08 0.08 0.00 0.07 -0.05 0.01 -0.01 -0.01 25 6 0.27 0.11 0.06 -0.00 -0.04 -0.01 -0.01 -0.00 -0.02 26 6 0.02 0.06 -0.03 -0.00 -0.03 0.01 -0.00 0.01 -0.01 27 6 -0.16 -0.02 -0.06 0.01 0.00 0.01 0.01 0.00 -0.01 28 6 0.10 -0.00 0.01 -0.01 0.01 0.01 -0.00 0.00 0.01 29 6 -0.17 0.03 -0.00 0.01 -0.03 -0.02 0.01 -0.00 -0.00 30 6 -0.00 0.10 0.01 0.01 -0.06 -0.00 -0.00 -0.00 -0.01 31 6 0.26 -0.04 0.05 -0.02 0.05 0.01 -0.02 -0.00 0.01 32 1 -0.01 -0.00 -0.01 -0.03 -0.01 -0.01 -0.00 -0.01 -0.00 33 1 0.03 0.00 -0.00 0.06 0.01 0.02 0.01 0.01 0.01 34 1 0.06 0.02 -0.08 0.44 -0.02 -0.22 0.00 0.00 0.10 35 1 -0.10 0.05 0.04 -0.22 -0.02 0.17 -0.10 -0.02 0.04 36 1 0.18 -0.01 0.09 0.07 -0.00 0.04 -0.00 0.00 -0.03 37 1 -0.19 -0.17 -0.14 -0.02 0.12 0.05 0.03 -0.02 -0.00 38 1 -0.14 0.05 -0.13 -0.00 -0.04 0.05 0.00 0.01 -0.01 39 1 -0.40 -0.07 -0.12 0.02 0.01 0.02 0.03 -0.00 -0.01 40 1 -0.43 -0.02 0.02 0.03 -0.02 -0.06 0.02 -0.00 -0.00 41 1 -0.20 0.10 -0.01 0.02 -0.07 -0.01 0.00 0.01 -0.00 42 1 -0.04 0.01 -0.01 0.09 -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 -0.03 -0.01 34 35 36 A A A Frequencies -- 537.8240 542.7185 556.5182 Red. masses -- 5.8643 7.2021 6.7741 Frc consts -- 0.9994 1.2499 1.2361 IR Inten -- 448.4393 34.6975 6.2747 Atom AN X Y Z X Y Z X Y Z 1 16 0.03 -0.02 -0.05 -0.03 0.15 0.12 -0.08 -0.03 -0.01 2 9 -0.04 0.04 -0.05 -0.02 0.02 -0.02 0.02 -0.00 0.03 3 9 0.06 -0.04 0.10 0.03 -0.02 0.05 -0.01 0.03 -0.00 4 8 0.06 -0.10 0.08 0.02 -0.04 0.04 0.05 0.02 -0.01 5 1 0.10 -0.26 -0.21 0.03 -0.09 -0.42 0.09 -0.15 -0.05 6 7 -0.02 -0.00 -0.00 -0.01 -0.00 -0.00 -0.02 -0.00 -0.00 7 7 0.04 0.00 -0.00 0.02 0.00 -0.00 0.03 0.00 -0.00 8 7 0.01 0.00 0.00 0.01 0.00 0.00 0.01 0.00 0.00 9 7 0.02 0.00 0.01 0.01 -0.06 0.03 -0.17 -0.01 -0.03 10 7 0.03 -0.04 -0.10 -0.06 0.10 0.23 -0.10 -0.01 -0.01 11 6 -0.01 -0.00 -0.01 -0.01 -0.00 -0.00 -0.01 -0.00 -0.01 12 6 0.03 0.00 0.01 0.02 0.00 0.00 0.03 0.00 0.00 13 6 -0.13 -0.03 -0.03 -0.05 -0.01 -0.01 -0.13 -0.03 -0.02 14 6 -0.11 -0.03 -0.06 -0.05 -0.02 -0.02 -0.11 0.04 -0.05 15 6 -0.01 0.16 -0.08 -0.00 0.08 -0.03 -0.03 -0.02 -0.03 16 6 0.02 -0.06 0.09 0.00 -0.03 0.05 -0.00 -0.04 -0.02 17 6 0.08 -0.14 0.02 0.03 -0.07 0.01 0.00 -0.00 0.02 18 6 0.04 -0.14 0.04 0.02 -0.07 0.01 0.03 -0.01 0.04 19 6 -0.13 0.27 -0.06 -0.07 0.12 -0.03 -0.01 0.00 0.05 20 6 0.05 0.20 -0.14 0.03 0.09 -0.07 0.07 -0.03 -0.03 21 6 0.05 -0.06 -0.01 0.02 -0.04 0.01 0.01 0.08 -0.00 22 6 -0.05 -0.03 -0.01 -0.04 -0.02 0.02 0.43 0.06 0.09 23 6 -0.01 0.03 -0.04 -0.01 -0.13 0.06 0.11 0.00 0.03 24 6 -0.02 0.03 0.04 0.01 -0.11 -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 -0.02 -0.02 0.08 0.02 0.05 -0.19 -0.10 -0.01 -0.02 28 6 0.01 -0.01 -0.03 -0.02 0.03 0.07 -0.13 -0.02 -0.02 29 6 -0.02 0.06 0.05 0.03 -0.11 -0.11 -0.09 -0.02 -0.02 30 6 -0.02 0.05 0.06 0.05 -0.10 -0.15 0.11 0.01 0.02 31 6 0.02 -0.02 -0.10 -0.03 0.01 0.24 0.28 0.05 0.06 32 1 -0.03 -0.01 -0.01 -0.01 -0.00 -0.01 -0.03 -0.01 -0.01 33 1 0.07 0.01 0.01 0.03 -0.00 0.00 0.06 0.00 0.01 34 1 0.06 -0.06 0.30 0.03 -0.03 0.12 -0.02 -0.04 -0.01 35 1 -0.07 -0.37 -0.03 -0.03 -0.18 -0.02 0.07 -0.00 0.01 36 1 0.32 -0.06 0.05 0.16 -0.04 0.05 -0.32 0.07 -0.08 37 1 0.06 0.03 -0.03 0.02 -0.16 0.01 0.24 0.02 0.07 38 1 -0.02 -0.01 0.05 0.03 0.02 -0.13 0.28 0.03 0.06 39 1 -0.04 0.04 0.13 0.06 -0.09 -0.30 -0.01 -0.00 -0.01 40 1 -0.04 0.04 0.12 0.05 -0.08 -0.28 0.01 -0.00 -0.00 41 1 -0.02 0.03 0.04 0.03 -0.04 -0.10 0.27 0.03 0.05 42 1 -0.14 -0.04 0.04 -0.06 -0.01 0.01 -0.02 -0.08 0.10 43 1 -0.19 -0.06 -0.01 -0.07 -0.01 -0.00 -0.28 -0.16 -0.03 37 38 39 A A A Frequencies -- 563.9041 573.2650 578.2487 Red. masses -- 3.9895 7.1592 3.6672 Frc consts -- 0.7474 1.3862 0.7225 IR Inten -- 50.2577 5.6033 36.7540 Atom AN X Y Z X Y Z X Y Z 1 16 0.02 -0.06 0.01 -0.00 0.04 -0.00 0.02 0.01 -0.00 2 9 -0.01 -0.01 0.06 -0.01 0.00 -0.00 -0.02 0.00 -0.00 3 9 -0.06 0.04 -0.01 -0.00 -0.01 0.00 -0.01 -0.02 0.01 4 8 0.07 0.06 -0.04 -0.01 -0.00 0.00 -0.03 -0.01 0.01 5 1 0.11 -0.12 -0.22 -0.01 0.02 -0.02 -0.04 0.08 -0.02 6 7 -0.02 -0.01 -0.02 0.00 -0.00 -0.00 0.01 0.00 0.00 7 7 0.05 -0.00 -0.01 -0.00 -0.00 -0.00 -0.02 -0.00 -0.00 8 7 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 9 7 0.02 0.04 0.01 0.02 -0.04 0.00 0.10 0.02 0.01 10 7 0.02 0.01 0.02 -0.01 -0.14 0.06 -0.09 -0.00 -0.03 11 6 -0.01 -0.01 -0.02 0.00 -0.00 -0.00 0.01 0.00 0.00 12 6 0.05 0.00 -0.00 -0.00 -0.00 -0.00 -0.02 -0.00 -0.00 13 6 -0.13 -0.03 -0.00 0.02 0.01 0.01 0.07 0.02 0.02 14 6 -0.11 0.06 0.01 0.01 -0.00 0.02 0.06 -0.02 0.03 15 6 -0.09 -0.06 0.04 -0.00 0.01 0.02 -0.01 0.01 0.04 16 6 -0.08 -0.01 -0.00 -0.01 0.01 0.01 -0.03 0.03 0.03 17 6 0.22 0.02 -0.14 0.04 -0.00 -0.03 0.10 -0.00 -0.08 18 6 -0.01 0.04 0.06 -0.02 0.00 -0.01 -0.04 0.01 -0.00 19 6 -0.02 -0.06 0.09 -0.01 -0.01 -0.01 0.01 -0.01 -0.03 20 6 0.18 -0.09 -0.08 0.01 0.00 -0.01 -0.01 0.01 -0.00 21 6 0.04 0.09 0.06 -0.01 -0.03 0.01 -0.02 -0.04 -0.00 22 6 -0.09 0.04 -0.01 -0.01 -0.04 0.00 -0.16 -0.03 -0.03 23 6 -0.02 0.02 -0.01 0.00 -0.03 0.02 0.00 0.02 -0.00 24 6 0.02 0.02 -0.01 -0.00 -0.03 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 -0.02 -0.01 -0.02 -0.00 0.13 -0.02 0.04 -0.01 0.01 27 6 0.02 0.00 -0.01 -0.00 -0.21 0.12 -0.02 0.02 -0.01 28 6 0.03 0.01 0.01 -0.02 -0.17 0.06 -0.21 -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 0.25 -0.01 0.06 32 1 -0.04 -0.01 -0.02 0.00 0.00 -0.00 0.01 0.00 0.00 33 1 0.10 0.00 0.00 -0.00 -0.00 -0.00 -0.04 -0.00 -0.01 34 1 -0.38 -0.00 0.08 -0.04 0.02 0.03 -0.13 0.03 0.08 35 1 -0.34 0.10 0.33 -0.08 -0.00 0.03 -0.23 0.01 0.13 36 1 0.28 0.10 0.14 -0.02 -0.03 0.04 0.09 -0.04 0.03 37 1 -0.03 0.06 0.03 0.01 -0.07 -0.03 -0.06 0.02 -0.01 38 1 -0.06 -0.02 -0.02 0.08 0.17 -0.21 0.42 0.04 0.11 39 1 -0.01 -0.01 -0.03 0.09 -0.36 0.01 0.34 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 0.03 0.08 42 1 0.03 -0.10 0.13 0.01 0.01 -0.01 0.03 0.04 -0.04 43 1 -0.28 -0.18 -0.03 0.04 0.02 0.01 0.14 0.07 0.02 40 41 42 A A A Frequencies -- 586.2460 598.8297 632.5752 Red. masses -- 3.7225 7.7546 8.8418 Frc consts -- 0.7538 1.6384 2.0846 IR Inten -- 44.8542 54.2479 516.1635 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 -0.00 -0.01 -0.01 0.10 -0.02 -0.07 -0.13 -0.09 3 9 -0.00 -0.02 0.02 0.03 -0.09 0.07 -0.01 0.02 -0.04 4 8 -0.06 -0.03 0.03 -0.01 -0.06 -0.06 -0.04 -0.10 -0.05 5 1 -0.09 0.17 -0.18 -0.02 -0.04 -0.14 -0.07 0.02 -0.00 6 7 0.02 0.01 0.02 -0.01 -0.01 -0.05 0.05 -0.00 -0.00 7 7 -0.05 0.00 0.01 0.05 -0.01 -0.03 -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 -0.04 -0.05 -0.06 0.19 0.06 -0.07 0.16 0.20 10 7 0.03 0.00 -0.02 -0.01 0.02 0.07 -0.01 0.02 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 0.00 0.02 0.10 0.13 0.01 0.06 14 6 0.10 -0.03 -0.01 -0.01 -0.05 0.21 0.07 -0.08 0.03 15 6 -0.04 0.03 0.07 0.06 0.08 0.16 0.03 -0.04 -0.07 16 6 -0.08 0.04 0.07 0.10 0.15 0.10 -0.08 -0.09 -0.03 17 6 0.23 -0.03 -0.16 -0.01 0.01 0.03 0.02 -0.05 -0.07 18 6 -0.07 -0.00 0.02 -0.12 -0.05 -0.21 0.08 0.04 0.19 19 6 0.02 0.01 -0.06 -0.17 -0.16 -0.11 0.12 0.34 0.03 20 6 -0.02 0.04 -0.01 0.08 0.04 -0.09 -0.12 0.05 0.02 21 6 -0.03 -0.07 -0.05 -0.08 -0.08 0.19 -0.04 0.12 0.04 22 6 0.19 -0.05 0.02 0.06 0.01 0.19 -0.02 0.29 0.16 23 6 0.02 -0.00 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 0.05 0.00 0.03 0.02 -0.03 -0.03 0.01 0.01 -0.03 26 6 -0.01 -0.01 0.02 0.02 -0.04 -0.07 0.01 0.01 -0.08 27 6 -0.01 0.01 0.01 0.01 0.01 -0.09 0.02 -0.02 -0.07 28 6 0.07 0.02 0.01 0.02 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 -0.06 -0.04 -0.02 -0.03 0.05 0.04 -0.02 0.06 0.04 32 1 0.03 0.01 0.02 -0.02 -0.01 -0.05 0.03 -0.00 -0.01 33 1 -0.11 0.00 0.00 0.12 -0.01 -0.04 -0.22 0.01 -0.05 34 1 -0.27 0.05 0.18 0.15 0.15 0.11 -0.15 -0.09 0.03 35 1 -0.46 -0.02 0.28 -0.09 -0.13 -0.28 0.02 0.03 0.21 36 1 -0.35 -0.08 -0.12 -0.29 -0.08 0.11 -0.02 0.15 -0.23 37 1 0.01 -0.03 -0.01 -0.04 0.23 0.04 -0.04 0.06 0.01 38 1 -0.14 -0.02 0.00 -0.01 -0.05 -0.05 0.02 0.02 -0.11 39 1 -0.15 0.01 0.01 -0.01 -0.03 -0.11 0.03 -0.07 -0.12 40 1 -0.13 0.00 -0.01 -0.01 -0.02 -0.10 0.01 -0.04 -0.05 41 1 -0.13 -0.03 -0.02 -0.02 -0.06 -0.03 0.00 0.03 -0.04 42 1 0.04 0.06 -0.09 -0.09 0.06 0.01 -0.03 0.08 -0.06 43 1 0.21 0.11 0.01 0.16 0.12 0.08 0.31 0.17 0.08 43 44 45 A A A Frequencies -- 649.1323 660.3063 663.0399 Red. masses -- 6.6304 4.2506 6.3753 Frc consts -- 1.6461 1.0919 1.6513 IR Inten -- 554.5499 58.7595 41.0974 Atom AN X Y Z X Y Z X Y Z 1 16 -0.00 -0.09 0.05 0.00 0.01 0.00 -0.00 -0.02 0.03 2 9 0.05 0.11 0.07 0.02 0.03 0.03 0.01 0.03 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 -0.09 -0.29 0.03 -0.08 0.03 -0.01 0.01 -0.12 6 7 0.02 0.01 0.03 0.13 -0.01 -0.01 -0.08 0.01 0.02 7 7 -0.05 0.01 0.01 -0.15 -0.01 -0.06 0.08 0.01 0.04 8 7 0.07 -0.00 0.00 0.26 0.00 0.07 -0.15 -0.00 -0.05 9 7 -0.02 -0.01 0.04 0.09 -0.01 0.02 -0.04 -0.05 0.03 10 7 0.00 0.01 -0.02 0.00 -0.02 0.01 0.00 -0.05 0.01 11 6 0.00 0.01 0.02 0.02 -0.01 -0.03 -0.01 0.01 0.03 12 6 -0.05 0.00 0.02 -0.18 0.01 -0.06 0.10 -0.00 0.05 13 6 -0.05 -0.03 -0.07 -0.02 0.01 0.06 -0.01 -0.02 -0.07 14 6 0.00 -0.04 -0.10 -0.06 0.02 -0.02 0.04 -0.02 -0.04 15 6 0.08 0.04 -0.03 -0.01 0.01 -0.00 0.07 0.00 -0.05 16 6 -0.01 0.07 0.08 0.01 0.01 -0.00 -0.03 0.01 0.03 17 6 0.07 0.01 0.01 0.00 0.01 0.01 0.04 -0.00 -0.01 18 6 -0.12 -0.06 -0.13 -0.02 -0.01 -0.03 -0.04 -0.01 -0.02 19 6 -0.04 -0.21 -0.12 -0.02 -0.06 -0.01 0.01 -0.04 -0.04 20 6 -0.08 0.05 0.07 0.01 -0.00 0.00 -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 0.27 -0.08 -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 0.03 -0.08 0.02 -0.16 -0.02 -0.03 0.07 -0.05 0.03 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 0.07 -0.08 -0.06 0.04 -0.20 -0.17 27 6 -0.02 -0.01 0.12 -0.01 0.01 -0.10 0.06 0.02 -0.24 28 6 -0.00 -0.03 0.01 0.04 0.03 0.00 -0.02 0.04 -0.02 29 6 0.02 -0.07 -0.05 -0.05 0.07 0.07 -0.05 0.17 0.18 30 6 0.01 0.05 -0.11 0.02 -0.02 0.12 -0.06 -0.05 0.27 31 6 0.01 -0.10 0.02 -0.01 0.09 -0.04 -0.01 0.22 -0.09 32 1 0.01 -0.00 0.02 -0.02 -0.00 -0.03 0.02 -0.00 0.03 33 1 -0.16 0.02 0.02 -0.62 0.00 -0.16 0.35 0.01 0.12 34 1 -0.03 0.07 0.09 0.00 0.01 0.00 -0.08 0.02 0.05 35 1 -0.19 -0.13 -0.11 -0.01 -0.02 -0.04 -0.07 -0.03 -0.01 36 1 0.19 0.27 -0.36 0.17 0.00 0.07 0.01 0.11 -0.17 37 1 -0.09 -0.09 0.03 0.37 -0.01 0.06 -0.16 -0.14 -0.08 38 1 -0.01 0.13 0.03 -0.04 -0.10 -0.05 0.07 -0.20 -0.10 39 1 0.01 -0.03 0.10 -0.14 0.01 -0.11 0.09 0.06 -0.20 40 1 0.03 -0.07 -0.00 -0.17 0.05 0.02 0.00 0.18 0.16 41 1 0.02 0.09 -0.08 -0.07 -0.05 0.09 -0.02 -0.06 0.26 42 1 -0.13 -0.01 -0.07 -0.02 0.00 0.12 -0.04 -0.01 -0.11 43 1 -0.05 0.04 -0.01 -0.13 -0.00 0.13 0.06 0.01 -0.10 46 47 48 A A A Frequencies -- 664.6726 691.5691 694.0504 Red. masses -- 3.4394 3.7299 5.6233 Frc consts -- 0.8953 1.0510 1.5960 IR Inten -- 1.2986 37.5741 19.6725 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 -0.02 -0.02 -0.06 7 7 -0.07 0.00 -0.02 0.23 0.00 0.04 -0.02 -0.02 -0.05 8 7 0.13 -0.00 0.03 -0.08 -0.00 -0.02 0.02 0.01 0.04 9 7 -0.17 -0.03 -0.04 -0.00 0.00 -0.00 -0.07 0.01 -0.02 10 7 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.01 0.01 11 6 0.00 -0.00 -0.00 -0.27 0.00 -0.05 0.04 -0.02 -0.04 12 6 -0.09 0.00 -0.02 -0.11 0.00 -0.01 0.02 0.01 -0.04 13 6 -0.03 -0.01 -0.00 -0.01 -0.01 -0.01 -0.13 0.02 0.12 14 6 -0.02 0.01 -0.02 0.00 0.00 0.01 -0.09 0.04 0.02 15 6 -0.07 0.01 0.04 0.03 -0.00 -0.02 0.29 -0.02 -0.26 16 6 0.03 -0.01 -0.02 -0.01 -0.00 0.00 -0.10 -0.02 0.03 17 6 -0.03 -0.00 0.02 0.01 -0.00 -0.01 0.09 0.00 -0.05 18 6 0.02 -0.00 -0.01 -0.01 0.00 0.01 -0.08 -0.01 0.05 19 6 -0.03 0.01 0.02 0.01 -0.00 -0.01 0.10 -0.06 -0.06 20 6 0.07 -0.01 -0.05 -0.03 0.00 0.02 -0.24 0.03 0.18 21 6 0.05 0.00 0.02 -0.00 -0.01 0.01 0.01 -0.08 0.10 22 6 0.07 -0.01 0.01 0.00 -0.01 0.00 0.04 -0.11 0.06 23 6 -0.03 -0.01 -0.01 -0.00 0.00 -0.00 -0.02 0.06 -0.01 24 6 0.29 0.02 0.06 0.00 0.00 0.00 0.07 0.05 0.02 25 6 -0.01 -0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.01 26 6 -0.08 -0.03 -0.03 -0.00 -0.00 -0.00 -0.03 -0.01 -0.00 27 6 0.06 0.01 -0.01 0.00 -0.00 0.00 0.02 -0.00 0.01 28 6 -0.07 -0.01 -0.02 -0.00 -0.00 -0.00 -0.02 -0.00 -0.01 29 6 0.04 0.02 0.03 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 0.09 -0.00 -0.03 33 1 -0.31 0.01 -0.06 -0.35 0.02 -0.04 0.05 -0.01 -0.08 34 1 0.09 -0.01 -0.05 -0.06 0.00 0.03 -0.50 -0.01 0.22 35 1 0.03 -0.01 -0.02 0.00 0.00 0.00 0.03 -0.01 -0.03 36 1 -0.16 -0.00 -0.02 0.00 -0.01 0.01 0.18 -0.09 0.29 37 1 -0.66 -0.05 -0.15 -0.00 0.00 -0.00 -0.13 0.06 -0.02 38 1 0.11 -0.00 0.01 0.00 0.00 -0.00 0.02 0.00 -0.00 39 1 0.28 0.04 0.04 0.00 -0.00 0.00 0.08 0.00 0.02 40 1 0.27 0.05 0.07 0.00 -0.00 -0.00 0.09 -0.00 -0.02 41 1 0.09 0.01 0.04 0.00 -0.00 -0.00 0.02 -0.01 -0.03 42 1 -0.02 -0.02 0.04 -0.00 -0.01 -0.03 -0.12 0.00 0.17 43 1 -0.09 -0.01 0.03 0.00 -0.01 -0.01 -0.19 -0.02 0.13 49 50 51 A A A Frequencies -- 739.7220 740.7291 771.1354 Red. masses -- 3.4896 3.8770 6.2823 Frc consts -- 1.1250 1.2533 2.2010 IR Inten -- 83.6807 80.4432 27.3911 Atom AN X Y Z X Y Z X Y Z 1 16 -0.01 0.01 0.03 -0.01 0.02 0.04 0.00 -0.00 -0.00 2 9 -0.03 -0.02 -0.04 -0.03 -0.03 -0.05 -0.07 -0.05 -0.12 3 9 -0.02 -0.03 -0.02 -0.03 -0.03 -0.03 -0.15 -0.15 -0.18 4 8 -0.01 -0.04 -0.03 -0.00 -0.05 -0.04 0.03 0.02 0.01 5 1 -0.00 -0.06 -0.04 0.00 -0.08 -0.03 0.04 -0.07 -0.05 6 7 0.01 -0.02 -0.06 0.01 -0.02 -0.07 -0.01 0.02 0.06 7 7 0.02 -0.02 -0.04 0.02 -0.02 -0.05 -0.03 0.03 0.03 8 7 -0.04 0.01 0.04 -0.04 0.01 0.05 0.09 -0.01 -0.04 9 7 0.02 -0.05 -0.07 0.01 -0.07 -0.09 0.02 0.00 0.01 10 7 -0.01 -0.01 -0.03 0.02 -0.01 -0.03 -0.00 0.00 0.01 11 6 0.01 -0.02 -0.05 0.01 -0.02 -0.06 -0.01 0.02 0.05 12 6 0.01 0.02 -0.04 0.01 0.03 -0.05 -0.00 -0.02 0.04 13 6 -0.01 0.02 0.17 -0.04 0.02 0.21 -0.14 -0.07 -0.22 14 6 -0.01 -0.03 0.07 -0.01 -0.03 0.09 -0.01 0.01 -0.03 15 6 0.03 0.01 0.06 0.05 0.01 0.06 0.20 0.12 0.09 16 6 0.02 0.04 0.03 0.03 0.05 0.04 0.11 0.28 0.15 17 6 -0.01 -0.01 -0.00 -0.01 -0.01 -0.00 -0.01 -0.03 -0.01 18 6 0.02 0.01 0.01 0.02 0.01 0.02 0.07 -0.02 0.13 19 6 0.01 0.03 0.01 0.01 0.04 0.01 0.07 -0.05 0.09 20 6 0.00 -0.01 -0.01 -0.00 -0.01 -0.01 0.01 -0.01 0.06 21 6 -0.02 0.11 -0.02 0.01 0.14 0.00 0.02 0.01 0.02 22 6 0.06 0.02 -0.06 0.01 0.01 -0.09 -0.03 -0.01 -0.00 23 6 -0.09 -0.03 -0.01 0.09 -0.02 0.02 0.02 0.01 0.01 24 6 -0.01 -0.02 -0.04 0.04 -0.01 -0.04 -0.03 0.00 0.00 25 6 0.17 0.01 0.01 -0.14 -0.03 -0.05 0.01 0.01 0.01 26 6 -0.09 0.01 0.00 0.06 0.04 0.04 -0.00 -0.01 -0.00 27 6 0.09 0.03 0.04 -0.09 0.01 0.01 0.01 -0.01 -0.00 28 6 -0.18 -0.02 -0.03 0.15 0.03 0.04 -0.02 -0.00 -0.01 29 6 0.09 0.01 0.05 -0.09 -0.01 0.01 0.01 0.01 -0.01 30 6 -0.10 -0.03 0.01 0.08 -0.01 0.05 -0.00 0.01 -0.01 31 6 0.05 -0.00 -0.01 -0.04 -0.02 -0.03 0.00 0.00 0.01 32 1 -0.01 -0.00 -0.05 -0.01 -0.00 -0.06 0.02 -0.02 0.04 33 1 0.07 -0.01 -0.08 0.08 -0.01 -0.10 -0.19 0.03 0.08 34 1 0.08 0.04 0.03 0.07 0.05 0.06 0.14 0.28 0.42 35 1 -0.00 0.03 0.04 0.01 0.03 0.04 0.17 0.14 0.16 36 1 0.16 0.12 -0.01 0.11 0.14 -0.01 -0.24 -0.01 0.02 37 1 0.63 0.00 0.12 -0.60 -0.07 -0.14 -0.06 0.00 -0.01 38 1 -0.29 -0.02 0.00 0.23 0.05 0.11 -0.04 -0.02 -0.02 39 1 0.18 0.05 0.06 -0.17 0.01 0.00 -0.00 -0.01 0.00 40 1 0.21 0.03 0.06 -0.19 -0.03 -0.01 -0.01 0.00 -0.00 41 1 -0.25 -0.02 0.01 0.21 0.04 0.10 -0.04 -0.01 -0.03 42 1 -0.09 0.05 0.13 -0.14 0.06 0.17 -0.15 -0.08 -0.20 43 1 0.06 0.08 0.17 0.04 0.09 0.22 -0.14 -0.03 -0.17 52 53 54 A A A Frequencies -- 779.4832 789.3791 810.4550 Red. masses -- 1.9277 6.7362 3.1943 Frc consts -- 0.6901 2.4731 1.2362 IR Inten -- 63.7092 20.3597 156.9193 Atom AN X Y Z X Y Z X Y Z 1 16 0.01 -0.00 0.00 -0.01 -0.00 0.03 -0.00 0.02 0.01 2 9 -0.00 -0.00 -0.00 0.00 0.00 0.01 -0.01 -0.01 -0.01 3 9 -0.01 -0.01 -0.01 0.00 0.00 -0.00 0.04 0.04 0.04 4 8 -0.00 0.00 0.00 0.00 0.04 0.01 -0.00 -0.07 -0.07 5 1 0.00 0.00 -0.02 0.01 0.03 -0.01 0.01 -0.12 -0.06 6 7 -0.00 0.00 0.00 -0.00 0.01 0.02 -0.02 0.01 0.04 7 7 -0.00 0.00 0.00 -0.01 0.01 0.01 -0.02 0.03 0.01 8 7 0.00 -0.00 -0.00 0.02 -0.00 -0.02 0.05 -0.01 -0.04 9 7 -0.04 -0.00 -0.01 -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 0.02 0.03 12 6 -0.00 -0.00 0.00 -0.00 -0.01 0.01 0.03 -0.01 0.04 13 6 0.00 0.00 -0.01 -0.00 -0.00 -0.06 -0.01 -0.07 -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 0.02 16 6 0.00 0.02 0.01 0.00 -0.01 -0.01 0.03 -0.08 -0.03 17 6 -0.00 -0.00 -0.00 0.01 0.00 -0.00 0.01 0.01 0.00 18 6 0.01 -0.00 0.01 -0.01 -0.00 0.01 -0.07 0.03 -0.02 19 6 0.00 -0.01 0.01 0.00 -0.00 0.00 -0.01 0.08 -0.04 20 6 0.00 -0.00 0.00 -0.00 0.00 0.01 -0.03 -0.01 -0.02 21 6 -0.02 -0.01 -0.01 -0.00 -0.10 0.04 0.02 0.20 0.16 22 6 0.04 0.01 0.01 -0.02 0.03 0.08 -0.02 -0.08 -0.04 23 6 -0.17 -0.01 -0.03 0.02 -0.10 -0.04 -0.03 0.05 0.00 24 6 0.14 0.01 0.03 0.04 -0.05 -0.14 -0.00 0.03 -0.02 25 6 -0.10 -0.01 -0.02 0.04 -0.07 -0.19 -0.01 -0.00 -0.01 26 6 0.02 0.00 0.00 -0.04 0.31 0.01 0.00 0.01 0.01 27 6 -0.05 -0.01 -0.01 -0.03 0.24 -0.01 -0.01 0.01 0.00 28 6 0.10 0.01 0.02 -0.03 0.04 0.11 0.00 0.00 0.00 29 6 -0.06 -0.01 -0.01 -0.00 -0.19 0.15 -0.00 -0.01 0.00 30 6 0.01 0.00 0.00 -0.01 -0.21 0.20 0.00 -0.02 0.01 31 6 -0.03 -0.00 -0.01 0.03 -0.05 -0.13 0.00 -0.01 -0.00 32 1 0.00 -0.00 0.00 0.01 -0.00 0.01 0.00 -0.02 0.02 33 1 -0.00 -0.00 0.00 -0.05 0.00 0.02 -0.30 0.04 0.05 34 1 0.03 0.02 0.01 -0.10 -0.01 0.03 -0.38 -0.06 0.07 35 1 -0.00 0.01 0.02 0.07 -0.00 -0.05 0.16 -0.05 -0.22 36 1 0.09 -0.00 0.01 -0.09 -0.11 0.04 -0.53 0.17 0.16 37 1 0.84 0.05 0.19 -0.05 -0.01 0.07 0.16 0.06 0.04 38 1 0.26 0.04 0.05 -0.11 0.26 0.29 -0.00 0.00 0.03 39 1 0.04 0.00 0.00 -0.00 0.11 -0.13 -0.00 0.01 0.01 40 1 0.06 0.01 0.01 0.02 -0.17 -0.03 0.02 -0.01 -0.01 41 1 0.28 0.04 0.06 -0.11 0.07 0.43 0.02 -0.01 0.02 42 1 0.01 -0.00 -0.01 0.04 -0.02 -0.05 -0.10 -0.03 -0.22 43 1 -0.00 -0.00 -0.01 -0.03 -0.04 -0.08 0.14 0.05 -0.12 55 56 57 A A A Frequencies -- 833.3246 840.6145 842.0364 Red. masses -- 1.4402 1.5259 1.3554 Frc consts -- 0.5892 0.6353 0.5662 IR Inten -- 27.6168 51.9822 11.7245 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 -0.01 -0.00 6 7 0.04 0.00 0.02 -0.01 -0.00 -0.01 0.00 0.00 0.00 7 7 0.01 0.00 -0.00 -0.00 -0.01 0.00 -0.00 0.00 0.00 8 7 0.04 0.00 0.01 -0.02 0.00 0.00 0.00 -0.00 -0.00 9 7 0.01 -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 0.00 15 6 -0.00 -0.00 0.01 -0.03 0.01 0.03 -0.00 0.00 0.00 16 6 0.03 0.00 -0.01 0.05 0.02 -0.02 0.01 0.00 -0.00 17 6 0.01 0.00 -0.00 0.05 -0.00 -0.03 -0.00 -0.00 0.00 18 6 -0.03 -0.00 0.02 -0.12 -0.01 0.09 0.00 -0.00 0.00 19 6 0.00 0.01 -0.00 0.01 -0.00 0.00 -0.00 -0.00 0.00 20 6 0.00 -0.00 -0.00 0.03 -0.01 -0.01 0.00 0.00 0.00 21 6 0.02 0.01 0.01 -0.00 -0.04 -0.04 -0.01 0.00 -0.00 22 6 -0.01 -0.00 -0.01 0.00 0.03 -0.01 0.01 -0.00 0.00 23 6 -0.00 -0.00 -0.00 0.01 -0.02 -0.02 0.01 0.00 0.01 24 6 0.00 0.00 -0.00 0.01 -0.01 -0.01 -0.04 -0.00 -0.01 25 6 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.06 0.01 0.01 26 6 0.00 -0.00 0.00 0.00 -0.01 0.00 -0.11 -0.01 -0.02 27 6 0.00 -0.00 0.00 0.00 -0.01 0.01 -0.09 -0.01 -0.02 28 6 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.04 0.01 0.01 29 6 -0.00 0.00 -0.00 -0.00 0.02 -0.00 0.04 0.00 0.01 30 6 -0.00 0.00 -0.00 -0.00 0.02 -0.01 0.03 0.00 0.01 31 6 0.00 0.00 0.00 -0.00 0.00 0.00 -0.02 -0.00 -0.00 32 1 0.07 -0.01 0.01 -0.02 0.01 -0.00 0.00 -0.00 0.00 33 1 0.92 -0.04 0.11 -0.23 0.00 -0.05 0.01 -0.00 0.00 34 1 -0.16 0.01 0.09 -0.30 0.03 0.19 -0.04 0.00 0.02 35 1 0.18 -0.02 -0.14 0.69 -0.04 -0.51 0.01 -0.00 -0.00 36 1 -0.13 0.01 -0.02 0.09 -0.03 -0.08 0.06 0.01 0.02 37 1 0.03 -0.00 -0.00 -0.01 -0.04 -0.04 -0.01 0.01 0.02 38 1 -0.01 -0.00 -0.00 -0.00 -0.01 -0.01 0.64 0.09 0.13 39 1 -0.01 -0.00 0.00 -0.01 -0.00 0.02 0.61 0.08 0.12 40 1 0.00 0.00 0.00 -0.00 0.02 0.02 -0.25 -0.04 -0.05 41 1 0.01 0.00 0.00 0.00 0.01 -0.01 -0.25 -0.03 -0.05 42 1 0.01 -0.00 -0.00 0.08 0.01 0.05 0.02 0.00 -0.01 43 1 -0.02 -0.01 -0.00 -0.02 -0.03 0.01 0.01 -0.00 -0.01 58 59 60 A A A Frequencies -- 847.1180 853.3623 860.6324 Red. masses -- 1.4964 1.8070 1.6181 Frc consts -- 0.6327 0.7753 0.7061 IR Inten -- 17.0734 92.1256 27.2729 Atom AN X Y Z X Y Z X Y Z 1 16 -0.00 0.00 0.00 0.00 0.00 -0.01 -0.00 -0.00 -0.00 2 9 -0.02 -0.00 0.00 -0.00 0.00 0.01 0.00 0.00 0.00 3 9 0.00 0.01 0.01 -0.01 -0.01 -0.01 -0.00 -0.00 -0.00 4 8 0.01 0.01 0.00 -0.01 -0.04 -0.01 0.00 0.00 0.00 5 1 -0.00 0.06 0.04 0.01 -0.16 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 0.01 10 7 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.01 0.00 0.00 11 6 -0.00 -0.00 -0.01 -0.00 0.01 0.02 0.00 -0.00 -0.00 12 6 -0.00 0.01 -0.00 -0.03 -0.02 0.01 0.00 0.00 -0.00 13 6 -0.05 -0.01 0.02 0.09 0.00 -0.07 -0.00 0.00 0.00 14 6 0.03 -0.01 -0.02 -0.07 0.01 0.05 0.00 0.00 -0.00 15 6 0.02 -0.01 -0.01 0.00 0.01 -0.03 -0.00 0.00 -0.00 16 6 -0.11 -0.01 0.07 -0.06 0.01 0.03 0.00 0.00 -0.00 17 6 0.07 0.00 -0.05 0.04 -0.00 -0.03 -0.00 -0.00 0.00 18 6 -0.06 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 0.07 -0.00 0.02 -0.14 0.05 0.01 0.01 -0.00 -0.00 22 6 -0.03 -0.00 -0.01 0.05 -0.03 0.02 -0.01 0.00 -0.00 23 6 -0.00 -0.00 -0.01 0.01 0.04 0.03 0.03 -0.00 0.01 24 6 -0.00 -0.00 -0.00 -0.00 0.01 0.01 -0.08 -0.01 -0.02 25 6 0.00 0.00 0.00 0.00 0.00 0.00 0.12 0.02 0.02 26 6 -0.01 -0.00 -0.00 0.00 0.01 -0.00 -0.04 -0.00 -0.01 27 6 -0.01 -0.00 -0.00 0.01 0.01 -0.01 -0.02 -0.00 -0.00 28 6 0.00 0.00 0.00 -0.00 0.00 0.00 0.08 0.01 0.02 29 6 0.00 0.00 0.00 -0.00 -0.02 -0.00 -0.11 -0.02 -0.02 30 6 0.00 0.00 0.00 -0.01 -0.02 0.00 -0.10 -0.01 -0.02 31 6 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.04 -0.01 -0.01 32 1 -0.00 -0.00 -0.00 0.02 -0.01 0.01 -0.00 0.00 -0.00 33 1 0.01 0.00 -0.01 0.09 -0.01 0.05 -0.00 0.00 -0.00 34 1 0.72 -0.04 -0.39 0.40 -0.01 -0.18 -0.01 0.00 0.00 35 1 0.26 0.01 -0.21 0.18 0.01 -0.11 -0.00 0.00 0.00 36 1 -0.38 -0.01 -0.08 0.70 0.07 0.26 -0.03 -0.00 -0.01 37 1 0.07 -0.00 0.00 -0.14 0.04 0.01 -0.08 -0.01 -0.01 38 1 0.05 0.01 0.01 -0.05 0.00 0.00 0.13 0.02 0.03 39 1 0.05 0.01 0.01 -0.05 -0.00 -0.03 0.15 0.02 0.03 40 1 -0.02 -0.00 -0.00 0.05 -0.01 -0.01 0.72 0.09 0.14 41 1 -0.02 -0.00 -0.00 0.03 -0.01 0.02 0.57 0.07 0.11 42 1 -0.09 -0.01 0.04 0.14 0.00 -0.13 -0.00 0.00 0.01 43 1 -0.05 0.01 0.03 0.12 -0.00 -0.09 -0.00 -0.00 0.00 61 62 63 A A A Frequencies -- 881.5582 883.2498 907.6108 Red. masses -- 1.7173 2.7774 4.7133 Frc consts -- 0.7863 1.2766 2.2876 IR Inten -- 152.6858 322.2760 65.0837 Atom AN X Y Z X Y Z X Y Z 1 16 -0.00 0.00 0.02 0.01 -0.00 -0.04 0.03 -0.01 -0.12 2 9 -0.01 -0.01 -0.02 0.03 0.02 0.04 -0.01 -0.01 -0.02 3 9 0.02 0.01 0.02 -0.03 -0.03 -0.03 0.01 0.00 0.01 4 8 0.01 0.06 0.00 -0.03 -0.13 -0.00 0.03 0.11 0.02 5 1 0.02 0.05 0.00 -0.04 -0.09 -0.01 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 0.03 0.01 0.00 0.02 -0.03 0.01 0.00 0.02 -0.01 8 7 0.02 -0.00 -0.00 -0.03 0.01 0.01 -0.01 -0.00 0.01 9 7 -0.00 0.02 -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 -0.13 -0.00 -0.03 -0.00 -0.01 -0.01 12 6 0.01 0.00 0.00 0.02 -0.00 -0.01 0.00 0.03 -0.00 13 6 -0.04 -0.04 -0.02 0.08 0.09 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 0.03 -0.04 0.04 -0.07 0.08 -0.09 -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 -0.02 -0.02 -0.02 0.01 0.00 0.01 18 6 -0.02 0.03 -0.03 0.04 -0.07 0.07 -0.03 0.03 -0.01 19 6 -0.00 0.04 -0.01 0.01 -0.07 0.03 -0.00 0.04 -0.01 20 6 -0.01 -0.03 -0.01 0.03 0.05 0.02 0.01 -0.01 -0.01 21 6 -0.04 -0.03 -0.02 0.08 0.06 0.04 -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 -0.04 -0.03 0.04 0.08 -0.06 0.13 0.26 24 6 0.01 -0.01 -0.02 -0.01 0.01 0.05 -0.05 0.05 0.19 25 6 0.00 -0.00 -0.01 -0.01 0.01 0.01 -0.02 0.03 0.07 26 6 -0.00 -0.01 0.01 0.00 0.02 -0.01 -0.00 0.07 -0.04 27 6 -0.00 -0.01 0.02 0.00 0.03 -0.03 0.02 0.09 -0.12 28 6 0.00 -0.00 -0.00 -0.00 0.00 0.01 -0.01 0.01 0.02 29 6 -0.00 0.02 0.00 0.01 -0.04 -0.00 0.02 -0.15 -0.02 30 6 -0.00 0.02 -0.00 0.00 -0.03 0.01 0.01 -0.10 0.02 31 6 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.01 32 1 0.91 -0.02 0.16 0.72 0.02 0.14 0.01 -0.03 -0.01 33 1 -0.07 0.01 0.00 -0.09 -0.01 -0.04 -0.01 0.03 0.00 34 1 -0.00 -0.03 -0.01 -0.00 0.05 0.03 -0.12 -0.02 0.06 35 1 -0.04 0.01 -0.03 0.08 -0.02 0.07 0.13 0.01 -0.14 36 1 0.20 -0.02 -0.02 -0.39 0.04 0.02 0.21 0.03 -0.25 37 1 -0.01 -0.04 -0.08 0.01 0.09 0.15 -0.13 0.24 0.41 38 1 0.01 -0.01 -0.00 -0.01 0.02 0.01 -0.02 0.07 0.02 39 1 -0.00 -0.00 0.03 0.00 0.00 -0.06 0.00 0.00 -0.20 40 1 -0.00 0.02 0.02 0.00 -0.04 -0.04 0.04 -0.13 -0.14 41 1 0.00 0.02 -0.00 -0.00 -0.03 0.01 0.01 -0.11 0.02 42 1 -0.11 -0.01 -0.04 0.25 0.03 0.11 -0.36 -0.01 -0.05 43 1 0.01 0.02 -0.00 -0.03 -0.06 -0.00 0.05 0.12 0.13 64 65 66 A A A Frequencies -- 930.8466 940.1122 963.6413 Red. masses -- 3.3806 4.4416 6.4255 Frc consts -- 1.7258 2.3129 3.5155 IR Inten -- 427.0523 86.8841 17.8075 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 -0.01 0.01 -0.02 -0.00 6 7 0.00 0.01 -0.01 -0.00 0.01 0.00 -0.05 0.36 0.29 7 7 -0.00 -0.08 0.03 -0.00 -0.04 0.01 0.03 -0.13 -0.19 8 7 -0.00 0.02 0.00 0.01 0.01 -0.00 -0.01 -0.14 0.02 9 7 -0.01 -0.09 0.05 -0.00 0.17 -0.06 0.00 -0.01 0.00 10 7 0.00 -0.00 -0.01 -0.00 0.00 0.01 0.00 -0.00 -0.00 11 6 0.00 0.01 0.00 0.00 0.01 -0.00 0.05 0.13 -0.29 12 6 0.01 -0.03 -0.01 0.00 -0.03 -0.00 -0.01 -0.15 0.16 13 6 -0.02 0.20 -0.04 -0.02 0.11 -0.04 0.00 -0.03 0.05 14 6 -0.01 0.07 -0.09 -0.01 0.04 0.01 -0.01 -0.00 -0.00 15 6 0.09 -0.09 0.10 0.06 -0.05 0.05 -0.00 -0.00 0.00 16 6 0.05 -0.03 0.10 0.03 -0.07 0.07 0.00 0.00 -0.00 17 6 0.03 0.02 0.04 0.02 0.01 0.03 0.00 -0.00 0.00 18 6 -0.04 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 -0.06 -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 -0.04 0.08 0.04 -0.02 0.04 0.01 0.13 -0.14 -0.43 33 1 -0.01 -0.06 -0.07 -0.00 -0.05 -0.04 -0.01 -0.45 -0.34 34 1 0.05 -0.03 0.09 0.04 -0.07 0.06 -0.01 0.00 0.00 35 1 -0.14 0.04 -0.03 -0.05 0.07 -0.04 -0.00 -0.01 -0.00 36 1 0.06 -0.01 -0.03 0.03 0.00 0.04 -0.04 -0.01 -0.04 37 1 0.04 0.02 -0.22 -0.14 0.01 0.64 0.01 0.00 -0.01 38 1 -0.00 0.04 -0.04 0.01 -0.06 0.10 -0.00 0.00 -0.00 39 1 0.03 0.01 -0.08 -0.08 -0.03 0.07 0.01 0.00 -0.00 40 1 0.02 -0.06 -0.05 -0.03 0.06 0.05 0.00 -0.00 -0.00 41 1 0.00 -0.03 0.01 0.00 0.03 -0.02 0.00 -0.00 -0.00 42 1 0.45 -0.00 0.35 0.26 -0.01 0.19 -0.01 -0.01 -0.02 43 1 -0.44 -0.32 -0.21 -0.24 -0.18 -0.15 -0.03 0.02 0.12 67 68 69 A A A Frequencies -- 969.6923 986.5854 995.9793 Red. masses -- 1.3215 1.3182 3.5078 Frc consts -- 0.7321 0.7560 2.0501 IR Inten -- 0.9881 0.1598 197.4216 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.01 2 9 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.03 0.02 0.04 3 9 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.01 -0.01 -0.01 4 8 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.01 -0.07 -0.02 5 1 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.12 0.60 0.05 6 7 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.02 0.00 7 7 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.09 0.03 8 7 0.00 0.00 -0.00 0.00 0.00 -0.00 0.04 0.03 -0.00 9 7 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.01 -0.01 -0.01 10 7 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 11 6 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.01 12 6 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.01 -0.00 0.00 13 6 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.21 0.07 -0.06 14 6 0.00 0.00 0.00 0.00 -0.00 0.00 0.30 -0.03 0.13 15 6 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.05 0.04 -0.04 16 6 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.04 0.02 -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 -0.10 0.03 0.01 22 6 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.02 -0.01 0.02 23 6 -0.00 -0.00 0.01 0.00 0.00 -0.00 0.00 0.01 -0.02 24 6 0.01 0.00 0.00 -0.01 -0.00 -0.00 -0.00 -0.01 -0.02 25 6 -0.01 -0.00 -0.00 0.02 0.00 0.00 0.00 -0.01 -0.02 26 6 0.11 0.01 0.02 0.01 0.00 0.00 -0.00 -0.00 0.00 27 6 -0.12 -0.02 -0.02 -0.01 -0.00 -0.00 -0.00 -0.01 0.01 28 6 0.02 0.00 0.00 -0.01 -0.00 -0.00 0.00 0.00 -0.00 29 6 0.01 0.00 0.00 0.11 0.02 0.02 -0.00 0.02 0.00 30 6 -0.01 -0.00 -0.00 -0.12 -0.02 -0.02 0.00 0.00 0.00 31 6 -0.01 -0.00 -0.00 0.01 0.00 0.00 -0.00 -0.00 -0.00 32 1 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.03 0.09 0.03 33 1 0.00 0.00 0.00 0.00 -0.00 -0.00 0.01 -0.02 -0.03 34 1 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.10 0.01 -0.15 35 1 0.00 0.00 -0.00 0.00 0.00 0.00 0.12 -0.04 -0.01 36 1 0.01 0.00 0.00 0.00 -0.00 -0.00 0.24 0.04 0.06 37 1 -0.02 -0.01 0.00 -0.01 -0.00 -0.00 -0.00 0.01 -0.02 38 1 -0.64 -0.09 -0.12 -0.00 0.00 -0.00 0.00 -0.00 -0.00 39 1 0.71 0.09 0.14 -0.00 -0.00 -0.00 -0.00 -0.01 0.02 40 1 0.02 0.00 0.00 -0.63 -0.08 -0.13 0.00 0.02 0.01 41 1 -0.01 -0.00 -0.01 0.73 0.09 0.14 -0.01 0.00 -0.00 42 1 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.07 0.31 43 1 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.27 -0.19 -0.25 70 71 72 A A A Frequencies -- 1022.0084 1032.4536 1035.6978 Red. masses -- 3.5547 3.8543 3.1192 Frc consts -- 2.1876 2.4207 1.9713 IR Inten -- 120.5050 832.1427 70.5985 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 0.02 0.02 0.02 0.02 0.03 0.00 0.00 0.00 3 9 0.01 0.01 0.01 0.04 0.04 0.04 -0.00 -0.00 -0.00 4 8 -0.00 0.14 0.00 0.00 -0.02 -0.00 -0.00 0.01 -0.00 5 1 0.08 -0.24 -0.02 -0.02 0.08 0.13 -0.00 0.02 -0.01 6 7 0.00 0.02 -0.00 -0.00 -0.03 0.01 -0.00 -0.03 0.01 7 7 -0.01 -0.16 0.05 0.01 0.17 -0.04 0.01 0.17 -0.03 8 7 0.03 0.06 -0.01 -0.01 -0.03 -0.01 0.00 -0.03 -0.02 9 7 0.01 -0.06 -0.04 -0.01 0.04 0.01 0.00 -0.04 0.00 10 7 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.01 11 6 0.00 0.00 -0.02 -0.01 0.01 0.04 -0.01 0.01 0.05 12 6 -0.01 0.04 0.00 0.01 -0.12 -0.02 0.01 -0.14 -0.02 13 6 0.05 0.09 -0.07 -0.01 0.03 0.03 -0.01 0.06 0.01 14 6 -0.15 -0.18 0.18 0.03 0.04 -0.09 -0.01 -0.03 0.06 15 6 0.04 -0.05 -0.01 0.05 -0.14 0.09 0.00 0.00 -0.01 16 6 -0.04 0.11 -0.04 -0.04 0.22 -0.07 -0.01 0.01 -0.01 17 6 -0.02 -0.00 -0.03 -0.03 -0.00 -0.04 -0.00 -0.00 -0.00 18 6 0.03 -0.10 0.04 0.03 -0.18 0.06 0.01 -0.01 0.01 19 6 -0.01 0.05 -0.02 -0.01 0.10 -0.04 -0.00 0.01 -0.00 20 6 -0.03 -0.03 -0.02 -0.05 -0.12 -0.04 -0.00 0.00 -0.00 21 6 0.05 -0.04 -0.02 -0.02 0.03 0.02 0.02 -0.02 -0.02 22 6 -0.01 0.06 -0.01 0.00 -0.04 -0.01 -0.00 0.03 0.00 23 6 -0.01 0.02 0.03 -0.00 -0.05 0.03 -0.00 0.04 0.01 24 6 0.00 -0.00 -0.00 0.00 0.02 -0.00 -0.00 -0.01 0.00 25 6 0.00 0.00 -0.01 -0.00 0.01 0.01 0.01 -0.01 -0.02 26 6 0.00 -0.01 0.00 0.01 -0.06 0.01 -0.01 0.17 -0.04 27 6 -0.00 0.00 0.00 -0.00 0.05 -0.03 0.01 -0.15 0.08 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 0.17 -0.03 30 6 0.00 0.00 -0.00 -0.00 0.05 -0.02 0.01 -0.15 0.08 31 6 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 32 1 -0.03 0.20 0.09 0.01 -0.20 -0.07 0.00 -0.19 -0.06 33 1 -0.02 0.06 0.04 0.00 -0.18 -0.12 0.00 -0.22 -0.14 34 1 -0.01 0.11 -0.24 -0.13 0.23 -0.37 -0.00 0.01 -0.04 35 1 -0.10 -0.26 0.04 -0.09 -0.52 -0.06 -0.01 -0.02 0.01 36 1 -0.10 -0.01 -0.51 0.06 0.02 0.17 -0.02 -0.01 -0.19 37 1 -0.02 0.08 0.10 -0.01 -0.06 0.02 -0.01 0.07 0.05 38 1 -0.01 -0.02 0.04 -0.01 -0.07 0.11 0.03 0.21 -0.30 39 1 0.00 0.01 0.01 -0.02 0.13 0.03 0.07 -0.38 -0.10 40 1 -0.00 -0.00 0.01 -0.01 -0.08 0.08 0.04 0.22 -0.29 41 1 -0.00 0.01 0.00 -0.02 0.14 0.05 0.06 -0.41 -0.13 42 1 0.16 0.01 0.18 0.02 0.01 0.06 0.11 0.01 0.12 43 1 0.07 -0.19 -0.36 -0.17 -0.02 0.11 -0.11 -0.06 -0.01 73 74 75 A A A Frequencies -- 1036.7759 1091.5290 1138.7802 Red. masses -- 3.5913 2.0653 1.3361 Frc consts -- 2.2744 1.4498 1.0209 IR Inten -- 261.8704 21.6302 17.7725 Atom AN X Y Z X Y Z X Y Z 1 16 -0.00 -0.00 0.01 -0.00 0.01 0.00 -0.00 0.00 0.00 2 9 -0.00 -0.01 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 3 9 -0.02 -0.02 -0.02 0.00 0.00 0.00 -0.00 -0.00 -0.00 4 8 -0.00 0.02 -0.00 0.00 -0.01 0.01 -0.00 0.00 -0.00 5 1 -0.00 0.02 -0.07 -0.01 0.04 0.02 0.00 -0.01 -0.00 6 7 -0.00 -0.04 0.02 -0.00 0.00 -0.00 -0.00 -0.00 0.00 7 7 0.01 0.20 -0.04 0.00 -0.00 -0.00 0.00 -0.00 0.00 8 7 0.02 -0.03 -0.02 -0.01 -0.01 0.00 0.00 0.00 -0.00 9 7 0.01 -0.04 -0.03 -0.00 -0.12 0.05 -0.00 0.03 -0.01 10 7 0.00 -0.00 -0.01 0.00 -0.00 -0.01 0.00 -0.00 -0.00 11 6 -0.01 0.02 0.06 0.00 -0.00 -0.00 -0.00 0.00 0.00 12 6 0.01 -0.18 -0.03 0.00 0.02 0.00 -0.00 -0.00 -0.00 13 6 -0.01 0.08 0.00 0.00 -0.01 0.01 -0.00 0.00 -0.00 14 6 -0.02 -0.06 0.17 0.01 0.02 -0.07 -0.00 -0.00 0.01 15 6 -0.02 0.07 -0.07 0.00 -0.01 0.01 0.00 0.00 0.00 16 6 0.00 -0.10 0.02 0.00 0.01 0.00 -0.00 -0.00 -0.00 17 6 0.01 0.00 0.01 0.00 0.00 0.00 -0.00 0.00 -0.00 18 6 -0.00 0.06 -0.02 -0.00 -0.00 -0.00 0.00 -0.00 0.00 19 6 0.00 -0.04 0.01 0.00 0.01 -0.00 -0.00 0.00 -0.00 20 6 0.02 0.07 0.02 -0.00 -0.01 -0.00 0.00 0.00 0.00 21 6 0.03 -0.05 -0.03 -0.01 -0.02 0.02 0.00 0.01 -0.01 22 6 -0.00 0.06 -0.00 -0.02 0.05 0.06 0.01 -0.02 -0.02 23 6 0.00 0.02 -0.01 0.00 0.11 -0.04 0.00 -0.02 -0.01 24 6 0.00 -0.02 -0.00 0.02 -0.07 -0.08 -0.00 -0.01 0.01 25 6 -0.00 0.00 0.00 0.03 -0.06 -0.13 -0.01 -0.03 0.05 26 6 0.01 -0.12 0.03 0.00 -0.02 0.01 -0.02 0.06 0.04 27 6 -0.00 0.10 -0.05 -0.00 -0.03 0.04 0.01 0.03 -0.08 28 6 -0.00 0.01 0.02 -0.00 -0.01 0.01 0.00 -0.04 0.02 29 6 0.01 -0.11 0.03 -0.02 0.07 0.04 -0.01 0.03 0.05 30 6 -0.00 0.11 -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 -0.23 -0.07 0.00 -0.00 -0.00 -0.00 0.00 0.00 33 1 0.00 -0.28 -0.18 -0.00 0.02 0.02 0.00 -0.00 -0.00 34 1 0.05 -0.10 0.11 -0.00 0.01 0.01 -0.01 -0.00 -0.01 35 1 0.03 0.22 0.06 -0.01 -0.03 -0.02 -0.00 -0.00 -0.00 36 1 -0.06 -0.03 -0.35 0.01 -0.02 0.03 -0.01 0.00 0.02 37 1 0.00 0.05 0.02 -0.16 0.59 0.58 0.00 -0.02 -0.02 38 1 -0.02 -0.15 0.23 -0.07 -0.08 0.31 -0.06 0.02 0.32 39 1 -0.05 0.26 0.07 0.01 -0.05 0.02 0.09 -0.24 -0.31 40 1 -0.03 -0.15 0.22 -0.05 0.05 0.21 -0.10 -0.06 0.53 41 1 -0.05 0.28 0.08 -0.02 0.13 0.02 0.14 -0.44 -0.44 42 1 0.17 -0.00 0.17 -0.01 0.00 -0.04 -0.00 -0.00 0.01 43 1 -0.11 -0.09 -0.08 -0.03 0.02 0.07 0.01 -0.00 -0.01 76 77 78 A A A Frequencies -- 1156.4305 1162.6575 1177.4834 Red. masses -- 1.9134 1.8938 1.8983 Frc consts -- 1.5076 1.5083 1.5507 IR Inten -- 62.0220 31.7421 235.3935 Atom AN X Y Z X Y Z X Y Z 1 16 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 2 9 0.00 0.01 0.01 0.00 0.00 0.00 0.03 0.03 0.04 3 9 -0.00 0.00 -0.00 0.00 0.00 0.00 0.04 0.04 0.05 4 8 0.00 0.06 0.01 -0.00 0.01 0.00 0.00 -0.01 -0.00 5 1 0.04 -0.11 -0.02 0.00 -0.02 -0.00 -0.01 0.06 -0.04 6 7 -0.00 0.01 0.02 0.00 -0.09 -0.02 -0.00 0.00 -0.00 7 7 -0.00 -0.03 0.03 0.00 0.01 -0.01 0.00 0.00 -0.00 8 7 0.00 0.10 -0.06 0.01 -0.02 -0.08 0.00 -0.01 0.01 9 7 -0.01 0.02 0.03 -0.00 0.00 0.00 0.00 0.00 -0.00 10 7 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 11 6 -0.01 -0.02 0.04 0.02 0.17 -0.08 0.00 -0.00 -0.00 12 6 0.00 -0.10 -0.03 -0.02 -0.14 0.07 0.00 0.01 0.00 13 6 0.03 0.02 0.02 -0.01 0.01 0.06 -0.00 -0.01 -0.01 14 6 0.02 -0.12 -0.12 0.01 -0.01 -0.01 0.01 0.02 0.03 15 6 -0.03 0.00 -0.02 -0.00 0.00 -0.00 -0.02 -0.02 -0.03 16 6 0.01 -0.00 0.01 0.00 -0.00 0.00 0.02 0.04 0.02 17 6 -0.00 -0.01 -0.01 -0.00 -0.00 -0.00 -0.05 -0.06 -0.08 18 6 -0.01 0.02 -0.01 -0.00 0.00 -0.00 0.03 -0.01 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 -0.12 -0.10 -0.14 21 6 -0.02 0.07 0.04 0.00 0.01 0.00 -0.00 -0.00 0.01 22 6 0.00 -0.05 0.00 0.00 -0.00 -0.00 -0.00 -0.02 0.01 23 6 0.00 0.01 -0.01 0.00 0.00 -0.00 0.00 -0.01 0.00 24 6 0.00 -0.00 -0.01 0.00 0.00 -0.00 0.00 0.01 -0.00 25 6 0.00 -0.01 -0.02 0.00 -0.00 -0.00 -0.00 0.00 -0.00 26 6 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 27 6 -0.00 -0.00 0.01 -0.00 -0.00 0.00 0.00 -0.00 -0.00 28 6 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 29 6 -0.00 0.01 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 30 6 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 31 6 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 32 1 -0.01 -0.01 0.05 -0.01 0.56 0.10 0.00 -0.01 -0.00 33 1 0.02 -0.25 -0.28 -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 0.54 35 1 0.02 0.08 0.00 0.01 0.02 0.01 0.24 0.61 0.28 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 0.00 -0.02 -0.01 40 1 -0.00 0.01 0.01 -0.00 0.00 0.00 -0.00 0.00 -0.00 41 1 -0.01 0.03 0.02 -0.00 0.00 0.00 0.00 -0.00 -0.00 42 1 -0.42 0.06 0.48 -0.09 0.02 0.13 0.01 -0.00 -0.05 43 1 0.29 -0.06 -0.27 0.00 0.01 0.05 -0.04 -0.02 0.02 79 80 81 A A A Frequencies -- 1201.4681 1205.5129 1222.5451 Red. masses -- 1.2150 1.4611 1.4917 Frc consts -- 1.0334 1.2510 1.3136 IR Inten -- 6.7387 9.7363 21.2612 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 0.00 -0.01 0.00 0.00 0.00 4 8 0.00 0.00 0.00 0.01 0.01 -0.00 0.00 -0.02 -0.00 5 1 -0.00 0.01 -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 -0.04 0.02 -0.00 0.05 0.02 15 6 -0.00 -0.00 -0.00 -0.05 -0.02 -0.07 -0.01 0.00 -0.01 16 6 0.00 0.00 -0.00 0.00 0.03 -0.01 -0.00 0.01 -0.00 17 6 -0.00 -0.00 -0.00 -0.03 -0.00 -0.03 0.00 0.01 0.00 18 6 -0.00 0.00 -0.00 -0.03 0.03 -0.06 -0.00 0.00 -0.00 19 6 0.00 0.00 0.00 0.04 0.05 0.05 0.01 0.00 0.01 20 6 0.00 -0.01 0.00 0.04 -0.07 0.07 -0.00 -0.02 0.00 21 6 -0.00 -0.01 0.01 -0.00 0.01 0.01 0.00 -0.02 -0.01 22 6 -0.00 0.01 0.01 -0.00 -0.01 0.01 -0.00 0.01 -0.00 23 6 -0.00 0.01 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 24 6 0.01 -0.00 -0.03 -0.00 0.00 0.00 0.00 -0.00 0.00 25 6 0.00 0.01 -0.01 0.00 -0.00 -0.01 -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 0.07 0.08 0.06 -0.30 -0.53 34 1 0.02 0.00 0.05 0.34 0.03 0.64 0.03 0.01 0.06 35 1 -0.01 -0.01 -0.01 -0.23 -0.49 -0.25 -0.04 -0.11 -0.04 36 1 -0.00 -0.01 0.01 -0.00 0.02 -0.04 -0.00 -0.02 -0.01 37 1 -0.01 0.05 0.06 0.01 -0.03 -0.04 -0.01 0.02 0.03 38 1 0.06 0.08 -0.41 -0.00 -0.01 0.03 0.00 0.00 -0.01 39 1 -0.15 0.51 0.42 0.01 -0.03 -0.03 0.00 0.00 -0.00 40 1 -0.07 -0.11 0.45 0.00 0.01 -0.01 0.00 -0.00 -0.02 41 1 0.07 -0.29 -0.18 -0.00 0.01 0.00 -0.00 -0.00 0.00 42 1 0.00 0.00 -0.00 0.13 -0.02 -0.07 -0.04 -0.02 -0.05 43 1 -0.01 0.00 0.01 -0.06 0.00 0.04 0.06 0.03 -0.03 82 83 84 A A A Frequencies -- 1237.4348 1241.2804 1244.5124 Red. masses -- 3.5801 3.7486 2.8783 Frc consts -- 3.2299 3.4030 2.6265 IR Inten -- 119.3276 88.1166 15.9953 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 0.01 0.01 0.01 -0.05 -0.05 -0.06 0.03 0.04 0.05 3 9 -0.01 -0.01 -0.01 0.03 0.03 0.04 -0.02 -0.01 -0.02 4 8 0.00 0.03 0.01 0.00 -0.05 -0.00 -0.00 -0.01 -0.00 5 1 -0.00 0.05 0.02 -0.01 0.01 -0.02 0.01 -0.07 -0.01 6 7 -0.00 -0.03 0.00 -0.00 0.04 0.01 -0.00 0.01 0.00 7 7 0.01 0.02 -0.03 -0.01 -0.04 0.05 -0.00 -0.02 0.02 8 7 -0.02 -0.04 0.05 0.03 0.07 -0.08 0.01 0.03 -0.03 9 7 -0.00 -0.01 0.02 0.01 -0.03 -0.03 0.02 -0.05 -0.05 10 7 0.02 -0.04 -0.10 0.01 -0.02 -0.05 0.01 -0.02 -0.04 11 6 0.00 0.01 -0.01 -0.00 -0.02 0.02 -0.00 -0.01 0.01 12 6 -0.00 0.04 0.02 0.00 -0.06 -0.03 0.00 -0.02 -0.01 13 6 0.01 0.02 -0.02 -0.01 -0.05 0.04 -0.01 -0.02 0.01 14 6 -0.00 -0.09 -0.07 0.01 0.17 0.07 -0.01 0.08 0.03 15 6 0.02 -0.01 0.03 -0.07 0.05 -0.10 0.04 -0.03 0.06 16 6 0.00 -0.01 0.00 0.01 0.04 0.02 -0.02 -0.02 -0.03 17 6 -0.01 -0.03 -0.02 0.09 0.13 0.12 -0.07 -0.09 -0.10 18 6 -0.01 -0.01 -0.01 0.05 0.04 0.07 -0.03 -0.02 -0.05 19 6 -0.01 0.02 -0.02 0.02 -0.10 0.03 0.00 0.08 -0.01 20 6 0.02 0.04 0.02 -0.10 -0.10 -0.13 0.06 0.01 0.08 21 6 -0.01 0.04 0.03 0.01 -0.06 -0.01 0.00 -0.09 0.00 22 6 -0.01 -0.04 0.04 -0.01 0.06 0.02 0.00 0.16 -0.03 23 6 -0.03 0.08 0.10 -0.00 -0.01 0.02 0.02 -0.07 -0.05 24 6 -0.01 0.03 0.02 0.00 0.02 -0.01 0.01 0.01 -0.04 25 6 0.03 -0.04 -0.15 -0.00 0.02 -0.00 -0.03 0.08 0.11 26 6 0.03 -0.09 -0.08 0.01 -0.05 -0.03 0.01 -0.04 -0.02 27 6 -0.02 0.01 0.10 -0.01 0.01 0.03 -0.00 0.02 -0.01 28 6 -0.07 0.10 0.27 -0.03 0.05 0.14 -0.03 0.04 0.13 29 6 -0.02 0.05 0.08 -0.01 -0.00 0.03 0.00 -0.04 0.01 30 6 0.02 0.01 -0.12 0.01 0.01 -0.04 -0.00 0.02 -0.00 31 6 0.01 -0.01 -0.04 0.00 -0.01 -0.02 0.00 -0.01 -0.02 32 1 -0.00 0.13 0.05 0.00 -0.15 -0.04 -0.00 -0.06 -0.01 33 1 0.00 -0.01 -0.07 -0.00 -0.02 0.06 0.00 -0.01 0.01 34 1 -0.04 -0.01 -0.07 0.02 0.06 0.03 0.06 -0.03 0.09 35 1 0.06 0.18 0.06 -0.13 -0.51 -0.13 0.02 0.18 0.02 36 1 0.04 0.06 -0.12 0.03 -0.04 -0.21 -0.11 -0.15 0.44 37 1 0.12 -0.32 -0.45 0.00 -0.02 0.01 -0.09 0.21 0.34 38 1 0.07 -0.07 -0.31 0.04 -0.02 -0.21 0.05 0.00 -0.28 39 1 -0.02 -0.01 0.11 -0.00 -0.00 0.03 0.01 -0.03 -0.04 40 1 -0.02 0.07 0.06 0.02 0.03 -0.11 0.07 0.02 -0.34 41 1 0.09 -0.22 -0.32 0.07 -0.21 -0.23 0.09 -0.29 -0.26 42 1 0.16 -0.01 -0.09 -0.35 0.03 0.16 -0.10 0.00 0.05 43 1 -0.16 -0.02 0.08 0.27 0.04 -0.10 0.11 0.03 -0.05 85 86 87 A A A Frequencies -- 1258.9348 1272.9600 1304.0197 Red. masses -- 2.6248 3.3525 1.9535 Frc consts -- 2.4510 3.2007 1.9571 IR Inten -- 31.4035 205.4922 111.4052 Atom AN X Y Z X Y Z X Y Z 1 16 -0.00 0.01 0.02 0.00 -0.00 -0.01 0.00 -0.01 -0.00 2 9 -0.02 -0.02 -0.03 -0.02 -0.02 -0.03 -0.00 -0.00 -0.00 3 9 0.01 0.01 0.01 0.01 0.01 0.01 0.01 0.01 0.01 4 8 0.00 0.03 0.00 0.02 0.03 0.01 -0.04 0.02 -0.00 5 1 0.00 0.03 0.01 -0.03 0.24 0.02 0.07 -0.50 -0.05 6 7 0.00 -0.02 -0.01 0.00 -0.02 -0.01 0.00 -0.07 -0.01 7 7 0.00 0.03 -0.02 0.00 0.03 -0.02 -0.01 0.02 0.05 8 7 -0.02 -0.06 0.06 -0.02 -0.06 0.05 -0.01 -0.03 0.09 9 7 -0.01 0.07 0.04 0.03 -0.12 -0.10 -0.01 0.02 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 -0.15 -0.02 0.01 -0.16 -0.08 0.07 0.01 0.07 15 6 -0.03 0.01 -0.04 -0.04 0.00 -0.05 -0.01 0.00 -0.01 16 6 0.02 0.01 0.02 0.02 0.02 0.03 -0.00 0.01 -0.00 17 6 0.04 0.05 0.06 0.05 0.06 0.07 0.00 0.01 0.00 18 6 0.02 0.01 0.03 0.03 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 -0.00 -0.01 20 6 -0.03 0.01 -0.05 -0.04 0.01 -0.07 -0.02 -0.03 -0.03 21 6 -0.01 0.08 -0.00 -0.04 -0.05 0.11 0.01 -0.04 -0.08 22 6 0.02 -0.11 -0.03 -0.02 0.21 0.06 0.02 0.05 -0.08 23 6 0.03 -0.05 -0.11 -0.00 -0.05 0.03 -0.01 0.05 0.03 24 6 0.01 -0.08 -0.03 0.00 0.12 -0.05 -0.01 -0.06 0.05 25 6 -0.03 0.03 0.13 -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 -0.02 0.01 -0.01 -0.02 -0.00 0.01 0.02 28 6 -0.02 0.01 0.08 0.01 -0.01 -0.05 -0.00 0.01 0.01 29 6 0.01 -0.04 -0.01 0.00 -0.02 -0.00 -0.00 0.02 -0.00 30 6 -0.01 0.04 0.01 -0.00 -0.02 0.03 0.00 -0.00 -0.02 31 6 0.00 -0.00 -0.01 -0.00 -0.00 0.01 0.00 -0.00 -0.00 32 1 0.00 0.03 -0.01 0.00 0.04 0.00 0.03 -0.20 -0.24 33 1 -0.01 0.04 0.02 -0.01 0.03 0.00 0.01 0.00 -0.04 34 1 -0.01 0.02 -0.02 0.01 0.02 0.03 0.04 0.01 0.06 35 1 0.01 -0.03 0.02 0.03 0.02 0.05 -0.00 -0.05 -0.01 36 1 -0.00 0.08 0.05 -0.13 -0.11 0.66 -0.15 -0.12 0.61 37 1 -0.14 0.44 0.54 0.05 -0.21 -0.16 0.01 -0.02 -0.07 38 1 0.05 0.05 -0.36 -0.05 -0.05 0.29 0.03 0.03 -0.16 39 1 0.00 0.02 -0.02 0.01 -0.03 -0.04 0.01 -0.05 -0.03 40 1 0.05 0.01 -0.28 0.02 -0.01 -0.08 -0.03 -0.01 0.18 41 1 0.04 -0.14 -0.13 0.03 -0.14 -0.07 -0.04 0.17 0.11 42 1 0.22 -0.01 -0.08 0.16 -0.00 -0.06 -0.00 -0.01 0.06 43 1 -0.16 -0.05 0.03 -0.17 -0.07 0.03 0.05 -0.05 -0.15 88 89 90 A A A Frequencies -- 1309.5864 1324.8784 1333.9878 Red. masses -- 2.5277 1.3971 1.7541 Frc consts -- 2.5541 1.4449 1.8391 IR Inten -- 9.9541 80.2941 66.7579 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 0.56 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 0.00 0.00 -0.02 8 7 0.01 -0.04 -0.06 0.01 0.02 -0.03 0.02 -0.00 -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 0.00 0.02 0.02 0.00 -0.01 0.02 -0.05 -0.00 0.04 14 6 0.05 -0.02 0.05 -0.08 -0.02 -0.01 -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 0.01 0.01 -0.00 -0.01 -0.00 0.00 -0.01 0.00 19 6 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.01 20 6 -0.01 -0.01 -0.02 -0.00 0.01 -0.00 -0.01 0.00 -0.01 21 6 0.01 -0.02 -0.04 0.01 -0.01 0.01 0.03 -0.01 -0.06 22 6 0.01 0.03 -0.04 -0.00 0.03 -0.01 0.03 -0.01 -0.12 23 6 -0.01 0.03 0.02 -0.00 0.02 0.01 -0.00 0.02 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 0.01 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 -0.01 -0.01 0.01 0.05 34 1 0.03 0.01 0.05 -0.00 0.01 -0.01 0.01 0.01 0.01 35 1 0.00 -0.03 -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 0.12 -0.09 -0.06 0.34 37 1 0.00 -0.00 -0.03 -0.01 0.03 0.03 0.00 -0.01 -0.02 38 1 0.02 0.03 -0.14 0.08 0.08 -0.46 -0.05 -0.05 0.30 39 1 0.01 -0.05 -0.04 0.08 -0.27 -0.22 -0.07 0.23 0.19 40 1 -0.02 -0.01 0.12 -0.06 -0.07 0.36 0.03 0.07 -0.21 41 1 -0.03 0.11 0.08 -0.07 0.26 0.20 0.03 -0.10 -0.10 42 1 -0.00 0.01 0.05 0.04 -0.00 -0.08 0.23 -0.05 -0.13 43 1 -0.27 0.01 0.23 0.08 0.01 -0.02 0.38 0.02 -0.27 91 92 93 A A A Frequencies -- 1346.0869 1359.8625 1368.5084 Red. masses -- 1.5825 2.1328 4.9330 Frc consts -- 1.6895 2.3237 5.4432 IR Inten -- 111.6778 36.8359 174.9504 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 -0.23 -0.01 0.05 -0.33 -0.03 -0.02 0.12 0.01 6 7 0.01 0.03 -0.06 -0.02 -0.04 0.10 0.00 0.00 -0.01 7 7 0.01 0.03 -0.05 -0.01 -0.03 0.06 0.00 -0.00 -0.01 8 7 0.00 -0.06 0.07 0.04 0.07 -0.17 -0.01 -0.01 0.03 9 7 0.00 -0.02 0.00 -0.01 -0.01 0.04 -0.05 -0.06 0.25 10 7 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.01 11 6 -0.00 -0.02 0.02 0.00 0.02 0.00 0.00 0.00 -0.00 12 6 -0.01 -0.00 0.05 0.01 0.01 -0.06 0.00 -0.00 -0.00 13 6 -0.10 0.02 0.03 -0.10 -0.00 0.12 0.07 -0.00 -0.06 14 6 0.03 0.03 -0.06 0.06 -0.04 -0.01 -0.03 0.01 0.08 15 6 0.00 0.02 0.01 -0.01 -0.01 -0.01 0.00 -0.01 0.00 16 6 -0.00 0.00 -0.01 0.00 0.00 -0.00 -0.00 -0.03 0.00 17 6 0.00 -0.02 0.01 0.01 0.01 0.01 -0.02 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 -0.02 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 0.04 -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 -0.09 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 -0.01 -0.00 0.00 -0.01 0.00 0.00 -0.06 0.03 30 6 0.00 -0.02 -0.00 0.00 -0.02 -0.00 0.02 -0.11 -0.02 31 6 0.00 -0.01 0.00 0.00 -0.00 0.00 0.00 -0.03 0.01 32 1 -0.01 0.04 0.05 -0.00 0.05 0.02 0.01 -0.03 -0.02 33 1 -0.01 0.02 0.10 0.03 -0.08 -0.22 -0.01 0.03 0.04 34 1 -0.02 0.00 -0.02 0.02 0.01 0.04 0.04 -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 -0.19 -0.02 -0.01 0.05 -0.01 -0.01 0.05 37 1 -0.01 0.00 0.04 -0.01 0.00 0.03 -0.05 0.06 0.21 38 1 0.02 0.00 -0.10 0.00 -0.01 -0.01 -0.01 -0.10 0.10 39 1 0.04 -0.13 -0.09 0.01 -0.06 -0.03 0.07 -0.32 -0.13 40 1 -0.02 -0.04 0.14 -0.01 -0.02 0.08 -0.06 -0.14 0.41 41 1 -0.01 0.04 0.05 -0.00 0.00 0.02 -0.00 -0.05 0.05 42 1 0.29 -0.08 -0.00 0.65 -0.10 -0.47 -0.33 0.06 0.17 43 1 0.63 0.02 -0.54 0.01 0.15 0.19 -0.26 -0.06 0.15 94 95 96 A A A Frequencies -- 1387.5487 1399.0178 1407.8641 Red. masses -- 6.7836 8.5626 4.8092 Frc consts -- 7.6950 9.8743 5.6162 IR Inten -- 10.4446 406.7217 25.1629 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 -0.00 0.00 0.00 -0.01 0.00 -0.00 -0.00 2 9 0.01 -0.02 0.01 0.00 0.00 0.00 -0.00 -0.00 -0.00 3 9 -0.02 -0.03 -0.01 -0.00 -0.00 -0.00 0.00 0.00 0.00 4 8 -0.02 0.01 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 5 1 0.03 -0.20 -0.03 0.01 -0.06 0.01 0.00 -0.03 -0.00 6 7 0.00 0.01 -0.03 -0.00 -0.01 0.01 0.04 0.09 -0.22 7 7 -0.00 0.01 0.01 -0.00 0.00 0.00 -0.03 0.11 0.17 8 7 -0.00 0.01 0.02 -0.00 -0.01 -0.00 0.01 0.14 0.01 9 7 0.00 -0.01 -0.01 -0.02 -0.13 0.16 -0.00 0.00 0.01 10 7 0.00 -0.00 0.00 0.00 -0.01 -0.00 0.00 -0.00 -0.00 11 6 0.00 -0.01 -0.01 0.00 0.00 -0.00 0.03 -0.22 -0.21 12 6 -0.00 -0.01 0.03 0.00 0.01 -0.00 -0.05 -0.11 0.30 13 6 -0.02 -0.01 0.00 0.03 0.01 -0.02 0.01 -0.04 -0.01 14 6 0.02 0.05 -0.03 0.02 -0.01 0.01 0.01 -0.01 0.02 15 6 0.02 -0.29 0.07 0.00 0.10 -0.00 -0.00 0.01 -0.01 16 6 0.05 -0.11 0.09 -0.02 -0.00 -0.04 -0.00 0.01 -0.00 17 6 -0.11 0.36 -0.20 0.02 -0.06 0.03 0.01 -0.02 0.01 18 6 0.02 -0.18 0.04 -0.00 0.04 -0.01 0.00 0.01 0.00 19 6 0.05 -0.09 0.09 -0.00 -0.00 -0.01 -0.01 0.00 -0.01 20 6 -0.03 0.36 -0.12 0.01 -0.06 0.03 0.00 -0.02 0.00 21 6 -0.01 -0.02 0.03 -0.02 -0.02 0.06 -0.00 -0.00 -0.00 22 6 -0.00 0.01 0.00 0.02 0.01 -0.10 0.00 0.00 -0.01 23 6 -0.00 -0.00 0.01 0.01 -0.15 0.00 0.00 -0.00 -0.00 24 6 0.00 0.02 -0.01 -0.00 0.37 -0.13 -0.00 0.00 0.00 25 6 0.00 -0.07 0.03 0.02 -0.31 0.11 0.00 0.00 -0.00 26 6 0.00 0.02 -0.03 0.03 0.05 -0.19 0.00 -0.00 -0.00 27 6 -0.01 0.04 0.01 -0.06 0.23 0.15 -0.00 -0.00 0.00 28 6 0.00 -0.07 0.03 0.01 -0.28 0.11 -0.00 0.00 -0.00 29 6 0.01 0.02 -0.04 0.04 0.09 -0.26 -0.00 -0.00 0.00 30 6 -0.01 0.03 0.01 -0.04 0.14 0.10 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 0.00 -0.02 0.02 -0.45 -0.21 34 1 0.27 -0.13 0.48 -0.04 -0.00 -0.07 -0.00 0.01 -0.01 35 1 0.03 -0.23 0.02 -0.04 -0.00 -0.02 0.00 0.01 0.00 36 1 0.07 0.00 -0.16 0.04 0.00 -0.18 -0.01 -0.01 0.04 37 1 0.01 -0.02 -0.01 -0.02 -0.09 0.12 -0.00 0.00 0.00 38 1 0.01 0.03 -0.07 0.03 0.05 -0.19 -0.00 -0.00 0.00 39 1 0.00 0.02 -0.02 0.05 -0.14 -0.17 -0.00 -0.00 0.00 40 1 0.00 0.02 -0.01 -0.05 -0.00 0.27 -0.00 -0.00 0.00 41 1 -0.01 0.04 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 0.12 0.01 -0.42 43 1 0.13 0.04 -0.08 -0.13 -0.02 0.08 -0.22 -0.06 0.15 97 98 99 A A A Frequencies -- 1422.3858 1442.3053 1461.1436 Red. masses -- 3.9244 1.3531 3.8031 Frc consts -- 4.6780 1.6584 4.7837 IR Inten -- 140.2272 50.4842 243.8825 Atom AN X Y Z X Y Z X Y Z 1 16 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 2 9 0.02 0.01 0.04 -0.00 -0.00 -0.00 0.02 0.03 0.03 3 9 0.01 -0.01 0.01 0.00 -0.00 0.00 0.01 0.01 0.01 4 8 0.01 -0.00 0.00 0.01 0.00 0.00 0.00 -0.00 0.00 5 1 -0.01 0.12 0.01 -0.00 0.04 0.00 -0.00 0.02 0.04 6 7 -0.00 -0.01 0.01 0.00 0.01 -0.02 0.00 0.00 -0.01 7 7 -0.00 0.01 0.00 0.00 -0.02 -0.00 -0.00 -0.00 0.00 8 7 0.01 -0.02 -0.02 -0.02 0.06 0.05 -0.01 0.02 0.01 9 7 -0.00 0.01 0.00 -0.00 -0.00 0.00 0.01 0.01 -0.03 10 7 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 11 6 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 12 6 -0.00 0.01 0.00 0.00 -0.04 -0.01 0.00 -0.01 -0.00 13 6 0.00 0.03 0.04 -0.02 -0.04 -0.09 -0.02 -0.01 -0.03 14 6 -0.04 -0.05 -0.04 -0.02 -0.01 -0.00 -0.01 -0.04 -0.01 15 6 0.14 0.14 0.19 0.02 -0.00 0.03 -0.02 0.11 -0.03 16 6 -0.08 -0.12 -0.11 -0.02 -0.01 -0.04 0.10 -0.02 0.17 17 6 -0.09 -0.04 -0.14 0.00 0.00 0.01 -0.10 -0.11 -0.16 18 6 0.11 0.21 0.15 0.03 0.03 0.04 -0.06 0.02 -0.09 19 6 -0.04 -0.12 -0.05 -0.03 -0.02 -0.05 0.16 -0.01 0.25 20 6 -0.06 0.01 -0.09 0.00 0.00 0.01 -0.11 -0.02 -0.15 21 6 -0.00 0.01 0.01 -0.00 -0.00 0.00 0.00 0.01 -0.02 22 6 0.00 0.00 -0.01 0.00 0.00 -0.01 -0.01 0.00 0.03 23 6 -0.00 0.01 0.00 -0.00 0.00 0.00 0.00 -0.01 -0.01 24 6 0.00 -0.02 -0.00 0.00 -0.00 -0.01 -0.01 -0.00 0.04 25 6 -0.00 0.01 -0.00 -0.00 0.00 0.00 0.00 0.01 -0.01 26 6 -0.00 0.00 0.01 -0.00 -0.00 0.00 0.01 -0.01 -0.04 27 6 0.00 -0.01 -0.01 0.00 0.00 -0.00 -0.01 0.00 0.03 28 6 -0.00 0.01 -0.00 0.00 -0.00 -0.00 -0.00 0.01 0.00 29 6 -0.00 -0.00 0.01 -0.00 -0.00 0.00 0.01 -0.00 -0.03 30 6 0.00 -0.00 -0.01 -0.00 0.00 0.00 -0.00 0.00 0.02 31 6 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 32 1 -0.00 0.02 0.01 0.01 -0.05 -0.03 0.00 -0.01 -0.01 33 1 0.00 -0.00 -0.03 -0.01 -0.00 0.07 -0.00 -0.01 0.02 34 1 0.07 -0.15 0.13 0.06 -0.01 0.10 -0.32 -0.03 -0.57 35 1 -0.13 -0.65 -0.23 0.01 -0.05 -0.00 -0.15 -0.19 -0.18 36 1 -0.01 0.00 0.07 0.00 -0.00 0.01 -0.03 -0.00 0.14 37 1 0.00 -0.00 -0.01 0.00 -0.00 -0.01 -0.01 0.02 0.03 38 1 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.01 -0.03 0.07 39 1 -0.00 0.01 0.01 0.00 -0.00 -0.00 0.00 -0.03 0.01 40 1 0.00 0.00 -0.02 0.00 0.00 -0.01 -0.01 -0.02 0.07 41 1 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.01 -0.03 -0.00 42 1 -0.06 0.10 -0.26 0.38 -0.25 0.47 0.23 -0.12 0.16 43 1 -0.08 -0.24 -0.16 0.15 0.58 0.40 0.07 0.25 0.17 100 101 102 A A A Frequencies -- 1462.6346 1473.8705 1477.7866 Red. masses -- 3.7006 3.1656 4.4367 Frc consts -- 4.6644 4.0516 5.7086 IR Inten -- 45.1761 36.6761 480.3681 Atom AN X Y Z X Y Z X Y Z 1 16 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.01 0.01 2 9 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 3 9 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 4 8 0.00 -0.00 -0.00 -0.01 0.00 0.00 0.00 0.00 -0.00 5 1 -0.00 0.01 -0.01 0.01 -0.05 -0.01 0.00 -0.01 0.00 6 7 0.00 0.00 -0.00 0.01 0.03 -0.05 0.00 0.00 -0.00 7 7 0.00 -0.01 -0.01 0.02 -0.09 -0.10 0.00 -0.00 -0.00 8 7 -0.00 0.02 0.01 -0.04 0.23 0.19 -0.00 0.01 0.01 9 7 0.01 0.04 -0.06 -0.00 -0.01 0.01 0.03 0.03 -0.16 10 7 -0.00 0.01 0.00 -0.00 -0.00 0.00 0.01 -0.01 -0.02 11 6 -0.00 0.01 0.01 -0.01 0.09 0.08 -0.00 0.00 0.00 12 6 0.00 -0.02 -0.01 0.01 -0.18 -0.07 0.00 -0.01 -0.00 13 6 -0.00 -0.00 0.01 0.01 -0.05 -0.01 -0.00 -0.00 0.00 14 6 -0.00 0.00 0.00 0.03 -0.02 -0.01 -0.00 -0.01 -0.00 15 6 0.00 -0.02 0.01 -0.01 0.01 -0.01 0.01 0.01 0.02 16 6 -0.01 0.00 -0.02 0.00 -0.00 0.00 -0.02 -0.01 -0.03 17 6 0.01 0.01 0.02 0.00 0.00 0.00 0.01 0.03 0.01 18 6 0.01 0.00 0.02 -0.00 -0.01 -0.01 0.00 -0.01 0.01 19 6 -0.02 0.00 -0.04 0.01 -0.00 0.01 -0.02 -0.00 -0.03 20 6 0.01 0.01 0.02 -0.00 -0.00 -0.00 0.01 -0.00 0.02 21 6 0.01 0.01 -0.03 0.00 0.01 -0.01 0.01 0.02 -0.02 22 6 -0.01 -0.01 0.04 -0.00 -0.01 0.02 -0.02 -0.00 0.06 23 6 -0.00 0.04 -0.01 -0.00 -0.00 0.00 0.05 -0.19 -0.15 24 6 -0.00 -0.12 0.06 0.00 0.02 -0.02 -0.09 0.14 0.35 25 6 -0.00 0.08 -0.05 -0.00 -0.01 0.01 0.02 -0.03 -0.07 26 6 0.05 -0.07 -0.20 -0.00 0.00 0.02 0.02 0.04 -0.10 27 6 -0.05 0.06 0.20 0.00 0.00 -0.01 0.01 -0.07 0.00 28 6 -0.00 0.09 -0.05 0.00 -0.01 0.00 -0.02 0.02 0.10 29 6 0.05 -0.09 -0.18 -0.00 0.01 0.01 -0.00 0.07 -0.04 30 6 -0.05 0.09 0.21 0.00 -0.00 -0.01 0.03 -0.10 -0.07 31 6 0.00 -0.02 0.01 -0.00 0.00 -0.00 0.00 0.00 -0.01 32 1 -0.00 -0.02 -0.01 0.01 -0.30 -0.10 0.00 -0.01 -0.00 33 1 -0.01 0.00 0.03 -0.05 -0.00 0.29 -0.00 -0.00 0.01 34 1 0.04 0.00 0.08 -0.01 -0.00 -0.01 0.04 -0.01 0.08 35 1 0.02 0.01 0.02 -0.00 0.01 -0.00 0.02 0.03 0.02 36 1 -0.02 0.00 0.05 -0.01 0.01 0.03 -0.01 0.02 0.03 37 1 0.00 0.03 -0.04 0.00 -0.01 -0.01 -0.11 0.20 0.43 38 1 -0.05 -0.20 0.41 0.01 0.02 -0.04 -0.06 -0.02 0.28 39 1 0.08 -0.39 -0.14 -0.00 0.02 -0.00 -0.09 0.24 0.27 40 1 -0.03 -0.20 0.30 0.00 0.01 -0.03 -0.07 0.02 0.34 41 1 0.08 -0.41 -0.16 -0.00 0.02 0.01 -0.07 0.24 0.21 42 1 -0.01 0.02 -0.09 0.09 0.06 -0.72 0.02 0.00 -0.03 43 1 -0.00 -0.05 -0.03 -0.18 -0.24 -0.05 -0.01 -0.01 0.00 103 104 105 A A A Frequencies -- 1552.9892 1555.2171 1568.5802 Red. masses -- 3.8948 3.8356 6.1241 Frc consts -- 5.5344 5.4660 8.8778 IR Inten -- 53.5067 141.1308 252.9693 Atom AN X Y Z X Y Z X Y Z 1 16 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.01 2 9 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.01 0.00 3 9 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.01 -0.00 4 8 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.01 0.01 0.00 5 1 0.00 -0.02 0.00 -0.00 0.02 0.00 0.01 -0.05 0.00 6 7 0.02 -0.04 -0.12 0.02 -0.05 -0.14 -0.00 0.01 0.03 7 7 0.01 -0.07 -0.06 0.01 -0.09 -0.07 -0.00 0.01 0.01 8 7 0.01 -0.00 -0.07 0.02 -0.01 -0.10 -0.01 0.01 0.04 9 7 -0.01 0.02 0.02 0.00 -0.01 -0.02 0.00 0.04 -0.02 10 7 0.01 -0.01 -0.02 -0.01 0.01 0.02 -0.00 0.01 0.02 11 6 -0.02 0.14 0.11 -0.02 0.17 0.14 0.00 -0.03 -0.02 12 6 -0.03 0.04 0.18 -0.04 0.06 0.23 0.01 -0.02 -0.05 13 6 0.01 -0.01 0.01 -0.00 -0.01 0.02 0.01 -0.00 -0.01 14 6 0.02 0.01 -0.03 -0.01 -0.00 0.02 0.03 0.02 -0.04 15 6 -0.02 -0.05 -0.02 0.01 0.02 0.01 -0.07 -0.21 -0.08 16 6 0.01 0.03 0.01 -0.00 -0.01 -0.00 0.03 0.12 0.03 17 6 0.00 -0.06 0.01 -0.00 0.03 -0.01 0.01 -0.23 0.05 18 6 0.00 0.04 0.00 -0.00 -0.02 -0.00 0.03 0.19 0.03 19 6 0.00 -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 0.17 -0.03 21 6 -0.04 -0.05 0.15 0.02 0.03 -0.08 -0.07 -0.08 0.24 22 6 0.04 0.05 -0.15 -0.02 -0.02 0.07 0.06 0.07 -0.24 23 6 -0.01 0.05 0.03 0.01 -0.04 -0.03 0.01 -0.04 -0.03 24 6 0.02 -0.09 -0.06 -0.02 0.06 0.08 -0.04 0.01 0.19 25 6 -0.03 0.06 0.13 0.03 -0.06 -0.12 0.04 -0.09 -0.13 26 6 0.01 0.04 -0.09 -0.01 -0.04 0.08 -0.00 -0.02 0.03 27 6 0.02 -0.10 -0.04 -0.02 0.08 0.04 -0.02 0.05 0.05 28 6 -0.03 0.05 0.11 0.03 -0.03 -0.10 0.02 0.01 -0.12 29 6 0.01 0.04 -0.10 -0.01 -0.04 0.10 -0.02 -0.05 0.12 30 6 0.02 -0.08 -0.02 -0.01 0.08 0.02 -0.02 0.09 0.01 31 6 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 32 1 0.02 -0.35 -0.13 0.02 -0.42 -0.15 -0.00 0.07 0.02 33 1 0.03 -0.21 -0.24 0.04 -0.27 -0.31 -0.01 0.05 0.07 34 1 -0.01 0.03 -0.03 0.01 -0.02 0.01 -0.04 0.13 -0.09 35 1 -0.02 -0.03 -0.03 0.01 0.01 0.02 -0.06 -0.13 -0.12 36 1 0.06 -0.02 -0.22 -0.03 0.01 0.11 0.11 -0.03 -0.37 37 1 0.02 -0.02 -0.08 -0.02 0.03 0.08 -0.03 0.09 0.16 38 1 -0.07 -0.03 0.38 0.06 0.02 -0.33 0.04 0.02 -0.23 39 1 -0.07 0.21 0.22 0.06 -0.19 -0.20 0.05 -0.17 -0.14 40 1 -0.06 -0.03 0.32 0.06 0.03 -0.29 0.06 0.02 -0.30 41 1 -0.06 0.18 0.21 0.06 -0.17 -0.19 0.06 -0.16 -0.20 42 1 -0.02 -0.00 0.02 0.02 -0.02 0.05 -0.06 0.02 -0.03 43 1 -0.05 0.02 0.08 -0.03 0.05 0.09 -0.02 -0.05 -0.03 106 107 108 A A A Frequencies -- 1574.9410 1615.7772 1640.7025 Red. masses -- 8.2405 6.9677 8.1752 Frc consts -- 12.0430 10.7177 12.9660 IR Inten -- 927.9444 0.9011 205.9742 Atom AN X Y Z X Y Z X Y Z 1 16 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 2 9 -0.00 -0.02 -0.00 -0.00 -0.00 -0.00 0.01 0.00 0.02 3 9 0.00 0.01 -0.00 0.00 0.00 -0.00 0.00 0.01 -0.00 4 8 0.00 -0.00 0.01 -0.00 0.00 0.00 -0.00 -0.00 -0.00 5 1 0.00 -0.01 0.02 0.00 -0.00 0.00 0.00 -0.03 0.02 6 7 -0.00 0.00 0.01 -0.00 0.00 0.00 -0.00 0.00 0.00 7 7 -0.00 0.01 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 8 7 -0.01 0.01 0.02 -0.00 0.00 0.00 -0.00 0.00 0.01 9 7 -0.00 0.05 -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 -0.09 0.00 -0.00 -0.01 0.02 0.00 -0.02 15 6 0.09 0.32 0.09 0.00 0.01 0.00 -0.12 0.03 -0.17 16 6 -0.07 -0.15 -0.09 -0.01 -0.00 -0.01 0.23 -0.06 0.37 17 6 0.01 0.27 -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 0.05 0.17 19 6 0.06 0.08 0.08 0.01 0.00 0.01 -0.20 0.03 -0.31 20 6 -0.02 -0.21 0.01 -0.00 -0.00 -0.01 0.12 -0.20 0.21 21 6 -0.09 -0.09 0.31 -0.02 -0.02 0.06 -0.02 -0.01 0.06 22 6 0.08 0.10 -0.30 0.02 0.01 -0.07 0.01 0.01 -0.05 23 6 -0.01 0.02 0.02 0.00 0.01 -0.01 0.00 -0.01 -0.01 24 6 -0.02 -0.08 0.12 -0.00 -0.09 0.06 -0.00 0.00 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 0.01 -0.02 -0.01 -0.19 0.17 -0.00 -0.00 0.00 27 6 -0.01 -0.00 0.03 -0.04 0.27 0.05 -0.00 0.00 0.00 28 6 0.01 0.05 -0.07 0.03 -0.33 0.09 0.00 -0.00 -0.00 29 6 -0.01 -0.04 0.09 0.01 0.16 -0.14 -0.00 0.00 -0.00 30 6 -0.01 0.06 0.00 0.04 -0.24 -0.02 0.00 -0.00 -0.00 31 6 -0.00 -0.00 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 -0.17 0.14 0.01 -0.00 0.01 -0.27 -0.07 -0.44 35 1 0.05 0.22 0.16 0.00 0.01 0.00 0.01 -0.24 0.06 36 1 0.10 -0.02 -0.36 0.02 -0.01 -0.07 0.01 0.00 -0.11 37 1 -0.01 0.05 0.07 -0.01 0.07 0.05 -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 -0.01 -0.01 40 1 0.03 -0.00 -0.17 -0.06 0.11 0.23 -0.00 0.00 -0.00 41 1 0.04 -0.08 -0.12 -0.06 0.06 0.25 -0.00 0.00 0.00 42 1 0.04 -0.01 -0.01 -0.00 0.00 -0.00 -0.04 0.02 -0.01 43 1 -0.05 0.01 0.04 -0.01 -0.00 0.00 0.00 -0.02 -0.01 109 110 111 A A A Frequencies -- 1670.0193 2316.4415 3101.4327 Red. masses -- 6.0519 12.6689 1.0642 Frc consts -- 9.9446 40.0527 6.0311 IR Inten -- 53.0992 274.8492 20.5653 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 2 9 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 3 9 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 4 8 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 5 1 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 6 7 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 7 7 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 8 7 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 9 7 -0.00 -0.00 0.01 0.00 0.00 -0.00 0.00 -0.00 -0.00 10 7 0.00 -0.01 -0.02 0.13 -0.19 -0.53 -0.00 0.00 0.00 11 6 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 12 6 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 13 6 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.05 0.01 -0.05 14 6 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 15 6 0.00 0.01 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 16 6 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 17 6 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 18 6 -0.00 -0.01 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 19 6 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 20 6 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 21 6 -0.00 -0.01 0.02 0.00 0.00 -0.00 -0.00 0.00 -0.00 22 6 0.01 -0.00 -0.03 -0.00 -0.00 0.00 -0.00 -0.00 0.00 23 6 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 24 6 -0.01 0.01 0.04 -0.00 -0.00 0.00 -0.00 -0.00 0.00 25 6 0.05 -0.05 -0.20 0.00 -0.00 -0.01 -0.00 0.00 -0.00 26 6 -0.06 0.02 0.31 -0.00 0.00 0.01 0.00 -0.00 0.00 27 6 0.07 -0.16 -0.24 0.00 -0.01 -0.01 0.00 -0.00 0.00 28 6 -0.04 0.05 0.17 0.03 -0.04 -0.11 -0.00 0.00 0.00 29 6 0.06 -0.02 -0.30 0.00 0.00 -0.01 -0.00 0.00 0.00 30 6 -0.07 0.17 0.25 -0.00 0.01 0.01 0.00 0.00 -0.00 31 6 0.00 -0.00 -0.01 -0.18 0.27 0.74 0.00 -0.00 -0.00 32 1 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 33 1 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 34 1 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 35 1 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 36 1 0.01 -0.00 -0.02 -0.00 0.00 0.00 0.00 -0.00 -0.00 37 1 -0.01 0.02 0.02 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 38 1 0.05 0.14 -0.38 -0.00 0.00 0.00 -0.00 0.00 -0.00 39 1 -0.07 0.31 0.13 -0.00 0.01 -0.00 0.00 0.00 -0.00 40 1 -0.04 -0.15 0.33 0.00 -0.01 0.00 0.00 -0.00 -0.00 41 1 0.07 -0.32 -0.13 -0.00 -0.00 0.00 -0.00 -0.00 0.00 42 1 0.00 0.00 -0.00 0.00 0.00 0.00 0.11 0.43 0.08 43 1 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.44 -0.54 0.55 112 113 114 A A A Frequencies -- 3156.0447 3200.5006 3206.4704 Red. masses -- 1.0882 1.1032 1.0877 Frc consts -- 6.3865 6.6580 6.5888 IR Inten -- 283.3425 0.1288 10.0669 Atom AN X Y Z X Y Z X Y Z 1 16 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 2 9 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 3 9 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 4 8 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 5 1 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 6 7 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 7 7 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 8 7 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 9 7 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 10 7 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 11 6 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 12 6 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 13 6 0.00 0.00 0.00 -0.00 -0.09 0.01 -0.00 -0.00 0.00 14 6 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 15 6 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 17 6 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 18 6 -0.04 0.04 -0.06 -0.00 0.00 -0.00 0.00 -0.00 0.00 19 6 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 20 6 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 21 6 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 22 6 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 23 6 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 24 6 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 25 6 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 26 6 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.01 -0.06 -0.01 27 6 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.03 -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 0.01 -0.00 31 6 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 32 1 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 33 1 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 34 1 -0.00 0.00 -0.00 -0.00 -0.01 0.00 0.00 0.00 0.00 35 1 0.51 -0.46 0.72 0.00 -0.00 0.00 -0.00 0.00 -0.00 36 1 0.00 -0.01 -0.00 0.00 -0.02 -0.00 -0.00 0.00 -0.00 37 1 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.03 0.02 38 1 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.12 0.76 0.11 39 1 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.04 -0.39 0.46 40 1 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.02 0.14 0.02 41 1 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.01 -0.05 0.06 42 1 -0.00 -0.00 -0.00 0.23 0.85 0.16 0.00 0.00 0.00 43 1 -0.00 0.00 -0.00 -0.22 0.26 -0.27 -0.00 0.00 -0.00 115 116 117 A A A Frequencies -- 3210.3703 3221.6940 3226.1067 Red. masses -- 1.0890 1.0962 1.0956 Frc consts -- 6.6129 6.7034 6.7180 IR Inten -- 4.0286 28.4695 5.9106 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 2 9 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 3 9 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 4 8 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 5 1 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 6 7 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 7 7 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 8 7 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 9 7 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 10 7 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 11 6 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 12 6 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 13 6 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 14 6 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 15 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 16 6 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 17 6 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 18 6 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 19 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 20 6 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 21 6 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 22 6 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 23 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 24 6 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 25 6 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 26 6 -0.00 0.01 0.00 -0.01 0.05 0.01 0.00 -0.01 -0.00 27 6 -0.00 -0.01 0.01 0.00 0.04 -0.05 -0.00 -0.01 0.01 28 6 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 29 6 0.01 -0.07 -0.01 -0.00 0.01 0.00 -0.01 0.04 0.01 30 6 0.00 0.03 -0.03 0.00 0.01 -0.01 0.01 0.05 -0.06 31 6 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 32 1 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 33 1 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 34 1 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 35 1 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 36 1 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 37 1 0.00 0.01 -0.00 0.00 0.03 -0.02 -0.00 -0.01 0.01 38 1 0.02 -0.12 -0.02 0.10 -0.59 -0.09 -0.02 0.11 0.02 39 1 0.01 0.07 -0.09 -0.05 -0.50 0.59 0.01 0.09 -0.11 40 1 -0.14 0.83 0.13 0.01 -0.08 -0.01 0.08 -0.48 -0.08 41 1 -0.03 -0.32 0.37 -0.01 -0.10 0.12 -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 -- 3230.4395 3234.0438 3251.0767 Red. masses -- 1.0876 1.0911 1.0959 Frc consts -- 6.6873 6.7236 6.8246 IR Inten -- 7.0029 10.4445 17.6674 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 2 9 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 9 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 4 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 5 1 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 6 7 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 7 7 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 8 7 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 9 7 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 10 7 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 11 6 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.01 0.04 -0.08 12 6 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.01 -0.00 13 6 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 14 6 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 15 6 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 16 6 -0.00 0.00 -0.00 -0.00 -0.09 0.00 0.00 0.00 -0.00 17 6 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 18 6 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 19 6 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 20 6 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 21 6 0.00 -0.08 -0.01 -0.00 -0.00 -0.00 0.00 0.00 0.00 22 6 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 23 6 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 24 6 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 25 6 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 26 6 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 27 6 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 28 6 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 29 6 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 30 6 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 31 6 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 32 1 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.16 -0.45 0.87 33 1 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.01 -0.08 0.05 34 1 -0.00 -0.02 0.00 0.03 1.00 -0.01 -0.00 -0.00 -0.00 35 1 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 36 1 -0.05 0.99 0.10 -0.00 0.02 0.00 0.00 -0.00 -0.00 37 1 -0.00 -0.01 0.01 0.00 0.00 -0.00 0.00 0.00 -0.00 38 1 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 39 1 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 40 1 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 41 1 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 42 1 0.01 0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 43 1 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 121 122 123 A A A Frequencies -- 3264.6563 3271.6213 3812.8192 Red. masses -- 1.0936 1.0991 1.0663 Frc consts -- 6.8674 6.9314 9.1334 IR Inten -- 13.4266 0.2959 60.4850 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 2 9 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 3 9 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 4 8 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.06 -0.01 -0.00 5 1 -0.00 0.00 -0.00 0.00 0.00 0.00 0.98 0.20 0.01 6 7 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 7 7 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 8 7 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 9 7 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 10 7 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 11 6 -0.00 -0.00 0.00 0.00 0.01 -0.01 0.00 -0.00 0.00 12 6 -0.00 -0.00 0.00 -0.01 -0.08 0.04 0.00 0.00 -0.00 13 6 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 14 6 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 15 6 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 16 6 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 17 6 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 18 6 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 19 6 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 20 6 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 21 6 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 22 6 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 23 6 -0.01 -0.07 0.05 0.00 0.00 -0.00 0.00 0.00 0.00 24 6 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 25 6 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 26 6 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 27 6 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 28 6 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 29 6 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 30 6 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 31 6 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 32 1 0.00 0.00 -0.00 -0.01 -0.04 0.08 -0.00 0.00 -0.00 33 1 0.00 0.00 -0.00 0.10 0.86 -0.49 -0.00 -0.00 0.00 34 1 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 35 1 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 36 1 -0.00 0.02 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 37 1 0.07 0.81 -0.58 -0.00 -0.00 0.00 -0.00 0.00 0.00 38 1 -0.01 0.06 0.01 0.00 -0.00 -0.00 0.00 -0.00 -0.00 39 1 0.00 0.00 -0.01 0.00 0.00 -0.00 -0.00 -0.00 0.00 40 1 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 41 1 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 42 1 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 43 1 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 16 and mass 31.97207 Atom 2 has atomic number 9 and mass 18.99840 Atom 3 has atomic number 9 and mass 18.99840 Atom 4 has atomic number 8 and mass 15.99491 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 7 and mass 14.00307 Atom 7 has atomic number 7 and mass 14.00307 Atom 8 has atomic number 7 and mass 14.00307 Atom 9 has atomic number 7 and mass 14.00307 Atom 10 has atomic number 7 and mass 14.00307 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 6 and mass 12.00000 Atom 13 has atomic number 6 and mass 12.00000 Atom 14 has atomic number 6 and mass 12.00000 Atom 15 has atomic number 6 and mass 12.00000 Atom 16 has atomic number 6 and mass 12.00000 Atom 17 has atomic number 6 and mass 12.00000 Atom 18 has atomic number 6 and mass 12.00000 Atom 19 has atomic number 6 and mass 12.00000 Atom 20 has atomic number 6 and mass 12.00000 Atom 21 has atomic number 6 and mass 12.00000 Atom 22 has atomic number 6 and mass 12.00000 Atom 23 has atomic number 6 and mass 12.00000 Atom 24 has atomic number 6 and mass 12.00000 Atom 25 has atomic number 6 and mass 12.00000 Atom 26 has atomic number 6 and mass 12.00000 Atom 27 has atomic number 6 and mass 12.00000 Atom 28 has atomic number 6 and mass 12.00000 Atom 29 has atomic number 6 and mass 12.00000 Atom 30 has atomic number 6 and mass 12.00000 Atom 31 has atomic number 6 and mass 12.00000 Atom 32 has atomic number 1 and mass 1.00783 Atom 33 has atomic number 1 and mass 1.00783 Atom 34 has atomic number 1 and mass 1.00783 Atom 35 has atomic number 1 and mass 1.00783 Atom 36 has atomic number 1 and mass 1.00783 Atom 37 has atomic number 1 and mass 1.00783 Atom 38 has atomic number 1 and mass 1.00783 Atom 39 has atomic number 1 and mass 1.00783 Atom 40 has atomic number 1 and mass 1.00783 Atom 41 has atomic number 1 and mass 1.00783 Atom 42 has atomic number 1 and mass 1.00783 Atom 43 has atomic number 1 and mass 1.00783 Molecular mass: 421.08089 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 5230.37786******************** X -0.18693 -0.58908 0.78615 Y 0.00776 0.79935 0.60082 Z 0.98234 -0.11841 0.14485 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): 0.34505 0.05702 0.05429 Zero-point vibrational energy 795676.1 (Joules/Mol) 190.17114 (Kcal/Mol) Warning -- explicit consideration of 41 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 24.28 35.64 47.51 52.03 63.32 (Kelvin) 72.86 87.49 108.47 126.04 150.94 185.86 200.26 226.66 233.91 257.69 276.80 325.57 363.69 398.27 408.46 420.83 455.11 491.95 512.05 541.07 573.18 581.78 588.95 645.70 647.44 659.86 695.52 712.27 773.81 780.85 800.71 811.33 824.80 831.97 843.48 861.58 910.13 933.96 950.03 953.97 956.32 995.01 998.58 1064.30 1065.74 1109.49 1121.50 1135.74 1166.06 1198.97 1209.46 1211.50 1218.81 1227.80 1238.26 1268.37 1270.80 1305.85 1339.28 1352.61 1386.46 1395.17 1419.48 1432.99 1470.44 1485.47 1490.14 1491.69 1570.47 1638.45 1663.85 1672.80 1694.14 1728.64 1734.46 1758.97 1780.39 1785.93 1790.58 1811.33 1831.51 1876.19 1884.20 1906.20 1919.31 1936.72 1956.54 1968.98 1996.37 2012.87 2025.60 2046.50 2075.16 2102.26 2104.41 2120.57 2126.21 2234.41 2237.61 2256.84 2265.99 2324.74 2360.60 2402.79 3332.84 4462.27 4540.84 4604.81 4613.40 4619.01 4635.30 4641.65 4647.88 4653.07 4677.57 4697.11 4707.13 5485.80 Zero-point correction= 0.303057 (Hartree/Particle) Thermal correction to Energy= 0.328063 Thermal correction to Enthalpy= 0.329007 Thermal correction to Gibbs Free Energy= 0.245015 Sum of electronic and zero-point Energies= -1754.313515 Sum of electronic and thermal Energies= -1754.288509 Sum of electronic and thermal Enthalpies= -1754.287565 Sum of electronic and thermal Free Energies= -1754.371558 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 205.863 96.046 176.777 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 44.003 Rotational 0.889 2.981 36.951 Vibrational 204.085 90.085 95.822 Vibration 1 0.593 1.986 6.972 Vibration 2 0.593 1.985 6.209 Vibration 3 0.594 1.983 5.639 Vibration 4 0.594 1.982 5.459 Vibration 5 0.595 1.980 5.070 Vibration 6 0.595 1.977 4.792 Vibration 7 0.597 1.973 4.431 Vibration 8 0.599 1.965 4.007 Vibration 9 0.601 1.958 3.713 Vibration 10 0.605 1.945 3.361 Vibration 11 0.612 1.924 2.958 Vibration 12 0.615 1.914 2.815 Vibration 13 0.621 1.894 2.579 Vibration 14 0.623 1.888 2.520 Vibration 15 0.629 1.868 2.338 Vibration 16 0.634 1.850 2.205 Vibration 17 0.650 1.801 1.908 Vibration 18 0.664 1.758 1.711 Vibration 19 0.678 1.716 1.553 Vibration 20 0.682 1.704 1.510 Vibration 21 0.688 1.688 1.460 Vibration 22 0.703 1.642 1.329 Vibration 23 0.721 1.592 1.203 Vibration 24 0.731 1.563 1.140 Vibration 25 0.747 1.521 1.055 Vibration 26 0.765 1.474 0.969 Vibration 27 0.770 1.461 0.947 Vibration 28 0.774 1.450 0.929 Vibration 29 0.808 1.364 0.799 Vibration 30 0.809 1.361 0.796 Vibration 31 0.817 1.342 0.770 Vibration 32 0.840 1.287 0.701 Vibration 33 0.851 1.261 0.671 Vibration 34 0.893 1.166 0.570 Vibration 35 0.898 1.156 0.559 Vibration 36 0.912 1.125 0.531 Vibration 37 0.920 1.109 0.516 Vibration 38 0.930 1.089 0.498 Vibration 39 0.935 1.078 0.489 Vibration 40 0.943 1.061 0.474 Vibration 41 0.957 1.034 0.452 Q Log10(Q) Ln(Q) Total Bot 0.200068-112 -112.698823 -259.498631 Total V=0 0.498425D+27 26.697599 61.473495 Vib (Bot) 0.221843-128 -128.653954 -296.236677 Vib (Bot) 1 0.122785D+02 1.089146 2.507852 Vib (Bot) 2 0.835991D+01 0.922201 2.123447 Vib (Bot) 3 0.626852D+01 0.797165 1.835540 Vib (Bot) 4 0.572255D+01 0.757590 1.744415 Vib (Bot) 5 0.469949D+01 0.672051 1.547454 Vib (Bot) 6 0.408220D+01 0.610895 1.406637 Vib (Bot) 7 0.339555D+01 0.530910 1.222465 Vib (Bot) 8 0.273346D+01 0.436713 1.005569 Vib (Bot) 9 0.234792D+01 0.370683 0.853529 Vib (Bot) 10 0.195436D+01 0.291004 0.670063 Vib (Bot) 11 0.157847D+01 0.198237 0.456457 Vib (Bot) 12 0.146118D+01 0.164704 0.379244 Vib (Bot) 13 0.128425D+01 0.108648 0.250171 Vib (Bot) 14 0.124254D+01 0.094309 0.217154 Vib (Bot) 15 0.112177D+01 0.049905 0.114910 Vib (Bot) 16 0.103939D+01 0.016777 0.038629 Vib (Bot) 17 0.871816D+00 -0.059575 -0.137177 Vib (Bot) 18 0.771078D+00 -0.112902 -0.259966 Vib (Bot) 19 0.695718D+00 -0.157567 -0.362811 Vib (Bot) 20 0.675826D+00 -0.170165 -0.391819 Vib (Bot) 21 0.652922D+00 -0.185139 -0.426297 Vib (Bot) 22 0.595590D+00 -0.225052 -0.518202 Vib (Bot) 23 0.542399D+00 -0.265681 -0.611753 Vib (Bot) 24 0.516413D+00 -0.287003 -0.660848 Vib (Bot) 25 0.482106D+00 -0.316858 -0.729592 Vib (Bot) 26 0.447930D+00 -0.348790 -0.803119 Vib (Bot) 27 0.439377D+00 -0.357162 -0.822397 Vib (Bot) 28 0.432420D+00 -0.364094 -0.838357 Vib (Bot) 29 0.382489D+00 -0.417381 -0.961055 Vib (Bot) 30 0.381086D+00 -0.418977 -0.964729 Vib (Bot) 31 0.371283D+00 -0.430295 -0.990791 Vib (Bot) 32 0.344956D+00 -0.462237 -1.064340 Vib (Bot) 33 0.333448D+00 -0.476972 -1.098269 Vib (Bot) 34 0.295190D+00 -0.529898 -1.220135 Vib (Bot) 35 0.291177D+00 -0.535843 -1.233825 Vib (Bot) 36 0.280222D+00 -0.552498 -1.272173 Vib (Bot) 37 0.274569D+00 -0.561348 -1.292552 Vib (Bot) 38 0.267605D+00 -0.572506 -1.318244 Vib (Bot) 39 0.263985D+00 -0.578421 -1.331863 Vib (Bot) 40 0.258300D+00 -0.587875 -1.353632 Vib (Bot) 41 0.249652D+00 -0.602664 -1.387686 Vib (V=0) 0.552674D+11 10.742469 24.735448 Vib (V=0) 1 0.127887D+02 1.106826 2.548562 Vib (V=0) 2 0.887485D+01 0.948161 2.183221 Vib (V=0) 3 0.678843D+01 0.831769 1.915219 Vib (V=0) 4 0.624436D+01 0.795488 1.831678 Vib (V=0) 5 0.522602D+01 0.718171 1.653649 Vib (V=0) 6 0.461271D+01 0.663956 1.528816 Vib (V=0) 7 0.393216D+01 0.594632 1.369190 Vib (V=0) 8 0.327882D+01 0.515717 1.187482 Vib (V=0) 9 0.290057D+01 0.462483 1.064906 Vib (V=0) 10 0.251731D+01 0.400936 0.923189 Vib (V=0) 11 0.215577D+01 0.333602 0.768148 Vib (V=0) 12 0.204436D+01 0.310557 0.715084 Vib (V=0) 13 0.187815D+01 0.273729 0.630285 Vib (V=0) 14 0.183936D+01 0.264668 0.609420 Vib (V=0) 15 0.172816D+01 0.237584 0.547056 Vib (V=0) 16 0.165340D+01 0.218377 0.502831 Vib (V=0) 17 0.150502D+01 0.177542 0.408805 Vib (V=0) 18 0.141900D+01 0.151982 0.349953 Vib (V=0) 19 0.135675D+01 0.132500 0.305093 Vib (V=0) 20 0.134068D+01 0.127325 0.293176 Vib (V=0) 21 0.132238D+01 0.121356 0.279432 Vib (V=0) 22 0.127764D+01 0.106409 0.245017 Vib (V=0) 23 0.123770D+01 0.092614 0.213253 Vib (V=0) 24 0.121881D+01 0.085935 0.197872 Vib (V=0) 25 0.119457D+01 0.077211 0.177785 Vib (V=0) 26 0.117130D+01 0.068667 0.158113 Vib (V=0) 27 0.116562D+01 0.066558 0.153255 Vib (V=0) 28 0.116105D+01 0.064851 0.149325 Vib (V=0) 29 0.112952D+01 0.052895 0.121794 Vib (V=0) 30 0.112867D+01 0.052567 0.121041 Vib (V=0) 31 0.112278D+01 0.050293 0.115805 Vib (V=0) 32 0.110745D+01 0.044324 0.102059 Vib (V=0) 33 0.110099D+01 0.041783 0.096209 Vib (V=0) 34 0.108064D+01 0.033679 0.077549 Vib (V=0) 35 0.107861D+01 0.032862 0.075669 Vib (V=0) 36 0.107317D+01 0.030669 0.070617 Vib (V=0) 37 0.107043D+01 0.029558 0.068059 Vib (V=0) 38 0.106711D+01 0.028209 0.064953 Vib (V=0) 39 0.106541D+01 0.027517 0.063359 Vib (V=0) 40 0.106278D+01 0.026443 0.060886 Vib (V=0) 41 0.105886D+01 0.024839 0.057194 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.339627D+09 8.531002 19.643358 Rotational 0.265539D+08 7.424129 17.094688 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000001298 0.000000178 0.000000504 2 9 0.000001984 -0.000000275 -0.000000717 3 9 0.000001920 -0.000000732 -0.000000289 4 8 -0.000000073 -0.000000579 0.000000483 5 1 -0.000000166 -0.000000145 0.000000186 6 7 0.000001255 -0.000002366 0.000001274 7 7 0.000001696 -0.000002112 0.000000809 8 7 0.000001109 -0.000001812 0.000001003 9 7 -0.000000607 0.000000554 -0.000000137 10 7 -0.000002599 0.000002866 -0.000001065 11 6 0.000001970 -0.000002418 0.000001022 12 6 0.000000633 -0.000001952 0.000001229 13 6 0.000000707 -0.000001370 0.000000773 14 6 0.000000520 -0.000000658 0.000000258 15 6 0.000001265 -0.000000529 -0.000000150 16 6 0.000001277 -0.000000430 -0.000000283 17 6 0.000001971 -0.000000368 -0.000000629 18 6 0.000002610 -0.000000431 -0.000000924 19 6 0.000002594 -0.000000420 -0.000000806 20 6 0.000001936 -0.000000598 -0.000000439 21 6 0.000000270 -0.000000179 0.000000040 22 6 -0.000000473 0.000000171 0.000000068 23 6 -0.000001857 0.000000695 0.000000287 24 6 -0.000001347 0.000000858 -0.000000056 25 6 -0.000001631 0.000001273 -0.000000260 26 6 -0.000002425 0.000001553 -0.000000103 27 6 -0.000002674 0.000001956 -0.000000314 28 6 -0.000002136 0.000002103 -0.000000675 29 6 -0.000001345 0.000001835 -0.000000832 30 6 -0.000001101 0.000001426 -0.000000621 31 6 -0.000002391 0.000002527 -0.000000882 32 1 0.000002461 -0.000002683 0.000000976 33 1 0.000000097 -0.000001826 0.000001400 34 1 0.000000795 -0.000000402 -0.000000054 35 1 0.000003130 -0.000000303 -0.000001219 36 1 0.000000719 -0.000000132 -0.000000227 37 1 -0.000002452 0.000000872 0.000000453 38 1 -0.000002852 0.000001444 0.000000188 39 1 -0.000003286 0.000002163 -0.000000184 40 1 -0.000000929 0.000001953 -0.000001114 41 1 -0.000000492 0.000001221 -0.000000738 42 1 0.000001082 -0.000001454 0.000000655 43 1 0.000000136 -0.000001473 0.000001111 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003286 RMS 0.000001368 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000000050 RMS 0.000000012 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 --- 0.00242 0.00443 0.00472 0.00625 0.00765 Eigenvalues --- 0.00893 0.01250 0.01295 0.01444 0.01519 Eigenvalues --- 0.01522 0.01713 0.01749 0.01802 0.01872 Eigenvalues --- 0.02010 0.02047 0.02216 0.02254 0.02293 Eigenvalues --- 0.02376 0.02510 0.02571 0.02655 0.02680 Eigenvalues --- 0.02747 0.02832 0.02959 0.03180 0.03432 Eigenvalues --- 0.03652 0.04126 0.04380 0.04552 0.05219 Eigenvalues --- 0.05734 0.05750 0.06166 0.06584 0.07105 Eigenvalues --- 0.07726 0.07931 0.08076 0.09610 0.10551 Eigenvalues --- 0.10586 0.10830 0.10959 0.11184 0.11484 Eigenvalues --- 0.11609 0.11738 0.11794 0.12584 0.12855 Eigenvalues --- 0.12994 0.15027 0.15303 0.15674 0.16601 Eigenvalues --- 0.17316 0.17700 0.17778 0.17999 0.19178 Eigenvalues --- 0.19357 0.19645 0.20244 0.20877 0.21700 Eigenvalues --- 0.22428 0.23157 0.23331 0.23603 0.25903 Eigenvalues --- 0.26252 0.28112 0.28510 0.29376 0.29755 Eigenvalues --- 0.30585 0.31513 0.32555 0.34398 0.34532 Eigenvalues --- 0.35030 0.35202 0.35570 0.36229 0.36360 Eigenvalues --- 0.36383 0.36619 0.36822 0.36996 0.37105 Eigenvalues --- 0.37201 0.37456 0.37541 0.37855 0.38334 Eigenvalues --- 0.38957 0.39068 0.39999 0.41186 0.41656 Eigenvalues --- 0.43046 0.43309 0.44463 0.45943 0.46091 Eigenvalues --- 0.46621 0.46970 0.47784 0.49059 0.50864 Eigenvalues --- 0.51486 0.51803 0.52350 0.52541 0.53268 Eigenvalues --- 0.57329 0.60638 1.20461 Angle between quadratic step and forces= 90.00 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00000050 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.37646 -0.00000 0.00000 -0.00000 -0.00000 3.37646 R2 3.19301 -0.00000 0.00000 -0.00000 -0.00000 3.19301 R3 2.55209 0.00000 0.00000 0.00000 0.00000 2.55209 R4 2.59441 0.00000 0.00000 0.00000 0.00000 2.59441 R5 1.82740 0.00000 0.00000 0.00000 0.00000 1.82740 R6 2.67688 0.00000 0.00000 -0.00000 -0.00000 2.67688 R7 2.57149 -0.00000 0.00000 -0.00000 -0.00000 2.57149 R8 2.49890 0.00000 0.00000 0.00000 0.00000 2.49890 R9 2.57347 -0.00000 0.00000 -0.00000 -0.00000 2.57347 R10 2.50383 0.00000 0.00000 0.00000 0.00000 2.50383 R11 2.55171 -0.00000 0.00000 -0.00000 -0.00000 2.55171 R12 2.72689 -0.00000 0.00000 -0.00000 -0.00000 2.72689 R13 2.53997 -0.00000 0.00000 0.00000 0.00000 2.53997 R14 2.53782 -0.00000 0.00000 -0.00000 -0.00000 2.53782 R15 2.20880 -0.00000 0.00000 -0.00000 -0.00000 2.20880 R16 2.04354 0.00000 0.00000 0.00000 0.00000 2.04354 R17 2.04129 0.00000 0.00000 0.00000 0.00000 2.04129 R18 2.93056 -0.00000 0.00000 -0.00000 -0.00000 2.93056 R19 2.05668 0.00000 0.00000 0.00000 0.00000 2.05668 R20 2.06513 0.00000 0.00000 -0.00000 -0.00000 2.06513 R21 2.94941 -0.00000 0.00000 -0.00000 -0.00000 2.94941 R22 2.79091 0.00000 0.00000 0.00000 0.00000 2.79091 R23 2.63832 0.00000 0.00000 0.00000 0.00000 2.63832 R24 2.63512 0.00000 0.00000 0.00000 0.00000 2.63512 R25 2.62346 0.00000 0.00000 0.00000 0.00000 2.62346 R26 2.04695 0.00000 0.00000 0.00000 0.00000 2.04695 R27 2.63867 0.00000 0.00000 -0.00000 -0.00000 2.63867 R28 2.60732 0.00000 0.00000 0.00000 0.00000 2.60732 R29 2.05805 0.00000 0.00000 0.00000 0.00000 2.05805 R30 2.58723 0.00000 0.00000 0.00000 0.00000 2.58723 R31 2.60822 -0.00000 0.00000 -0.00000 -0.00000 2.60822 R32 2.05033 0.00000 0.00000 0.00000 0.00000 2.05033 R33 2.65071 -0.00000 0.00000 -0.00000 -0.00000 2.65071 R34 2.04392 -0.00000 0.00000 -0.00000 -0.00000 2.04392 R35 2.76907 -0.00000 0.00000 -0.00000 -0.00000 2.76907 R36 2.65090 -0.00000 0.00000 -0.00000 -0.00000 2.65090 R37 2.65203 -0.00000 0.00000 -0.00000 -0.00000 2.65203 R38 2.61656 -0.00000 0.00000 -0.00000 -0.00000 2.61656 R39 2.05050 -0.00000 0.00000 -0.00000 -0.00000 2.05050 R40 2.65208 0.00000 0.00000 -0.00000 -0.00000 2.65208 R41 2.04914 0.00000 0.00000 0.00000 0.00000 2.04914 R42 2.65329 -0.00000 0.00000 0.00000 0.00000 2.65329 R43 2.69222 0.00000 0.00000 0.00000 0.00000 2.69222 R44 2.61512 -0.00000 0.00000 -0.00000 -0.00000 2.61512 R45 2.04962 0.00000 0.00000 0.00000 0.00000 2.04962 R46 2.04924 -0.00000 0.00000 -0.00000 -0.00000 2.04924 A1 1.54882 -0.00000 0.00000 -0.00000 -0.00000 1.54882 A2 1.89563 -0.00000 0.00000 -0.00000 -0.00000 1.89563 A3 1.78266 -0.00000 0.00000 -0.00000 -0.00000 1.78266 A4 1.77499 0.00000 0.00000 0.00000 0.00000 1.77499 A5 1.91577 -0.00000 0.00000 -0.00000 -0.00000 1.91577 A6 2.10554 0.00000 0.00000 0.00000 0.00000 2.10554 A7 2.25408 -0.00000 0.00000 -0.00000 -0.00000 2.25408 A8 1.95288 -0.00000 0.00000 -0.00000 -0.00000 1.95288 A9 2.02167 -0.00000 0.00000 -0.00000 -0.00000 2.02167 A10 2.14698 -0.00000 0.00000 -0.00000 -0.00000 2.14698 A11 2.11449 0.00000 0.00000 0.00000 0.00000 2.11449 A12 1.92955 0.00000 0.00000 0.00000 0.00000 1.92955 A13 2.21864 -0.00000 0.00000 -0.00000 -0.00000 2.21864 A14 2.13499 -0.00000 0.00000 -0.00000 -0.00000 2.13499 A15 1.94400 -0.00000 0.00000 -0.00000 -0.00000 1.94400 A16 1.88163 0.00000 0.00000 0.00000 0.00000 1.88163 A17 1.91154 0.00000 0.00000 0.00000 0.00000 1.91154 A18 1.92798 0.00000 0.00000 0.00000 0.00000 1.92798 A19 1.88651 0.00000 0.00000 -0.00000 -0.00000 1.88651 A20 1.91216 -0.00000 0.00000 0.00000 0.00000 1.91216 A21 1.81926 0.00000 0.00000 0.00000 0.00000 1.81926 A22 1.94271 0.00000 0.00000 0.00000 0.00000 1.94271 A23 1.95881 0.00000 0.00000 0.00000 0.00000 1.95881 A24 1.89897 -0.00000 0.00000 -0.00000 -0.00000 1.89897 A25 1.93186 0.00000 0.00000 -0.00000 -0.00000 1.93186 A26 1.91005 0.00000 0.00000 0.00000 0.00000 1.91005 A27 2.08993 0.00000 0.00000 0.00000 0.00000 2.08993 A28 2.12127 -0.00000 0.00000 0.00000 0.00000 2.12127 A29 2.06564 0.00000 0.00000 -0.00000 -0.00000 2.06564 A30 2.07793 -0.00000 0.00000 -0.00000 -0.00000 2.07793 A31 2.12477 0.00000 0.00000 0.00000 0.00000 2.12477 A32 2.07910 0.00000 0.00000 0.00000 0.00000 2.07910 A33 2.06681 -0.00000 0.00000 -0.00000 -0.00000 2.06681 A34 2.08700 0.00000 0.00000 -0.00000 -0.00000 2.08700 A35 2.12873 0.00000 0.00000 0.00000 0.00000 2.12873 A36 2.06163 0.00000 0.00000 0.00000 0.00000 2.06163 A37 2.07087 -0.00000 0.00000 -0.00000 -0.00000 2.07087 A38 2.14999 -0.00000 0.00000 -0.00000 -0.00000 2.14999 A39 2.10246 -0.00000 0.00000 -0.00000 -0.00000 2.10246 A40 2.05554 -0.00000 0.00000 -0.00000 -0.00000 2.05554 A41 2.09795 -0.00000 0.00000 -0.00000 -0.00000 2.09795 A42 2.12802 0.00000 0.00000 0.00000 0.00000 2.12802 A43 2.23322 0.00000 0.00000 -0.00000 -0.00000 2.23322 A44 2.04284 -0.00000 0.00000 -0.00000 -0.00000 2.04284 A45 2.00688 -0.00000 0.00000 0.00000 0.00000 2.00688 A46 1.96732 0.00000 0.00000 0.00000 0.00000 1.96732 A47 2.18594 0.00000 0.00000 0.00000 0.00000 2.18594 A48 2.12847 -0.00000 0.00000 -0.00000 -0.00000 2.12847 A49 1.95246 0.00000 0.00000 0.00000 0.00000 1.95246 A50 2.09836 -0.00000 0.00000 -0.00000 -0.00000 2.09836 A51 2.23232 -0.00000 0.00000 -0.00000 -0.00000 2.23232 A52 2.00311 0.00000 0.00000 -0.00000 -0.00000 2.00311 A53 2.09871 -0.00000 0.00000 0.00000 0.00000 2.09871 A54 2.18136 -0.00000 0.00000 -0.00000 -0.00000 2.18136 A55 2.11991 -0.00000 0.00000 0.00000 0.00000 2.11991 A56 2.08576 -0.00000 0.00000 0.00000 0.00000 2.08576 A57 2.07751 0.00000 0.00000 -0.00000 -0.00000 2.07751 A58 2.10717 0.00000 0.00000 0.00000 0.00000 2.10717 A59 2.10358 0.00000 0.00000 0.00000 0.00000 2.10358 A60 2.07242 -0.00000 0.00000 -0.00000 -0.00000 2.07242 A61 2.09053 0.00000 0.00000 0.00000 0.00000 2.09053 A62 2.10085 0.00000 0.00000 0.00000 0.00000 2.10085 A63 2.09181 -0.00000 0.00000 -0.00000 -0.00000 2.09181 A64 2.09335 -0.00000 0.00000 -0.00000 -0.00000 2.09335 A65 2.09398 0.00000 0.00000 0.00000 0.00000 2.09398 A66 2.09585 0.00000 0.00000 -0.00000 -0.00000 2.09585 A67 2.09041 -0.00000 0.00000 -0.00000 -0.00000 2.09041 A68 2.09099 0.00000 0.00000 0.00000 0.00000 2.09099 A69 2.10178 0.00000 0.00000 0.00000 0.00000 2.10178 A70 2.10740 0.00000 0.00000 0.00000 0.00000 2.10740 A71 2.07618 0.00000 0.00000 0.00000 0.00000 2.07618 A72 2.09961 -0.00000 0.00000 -0.00000 -0.00000 2.09961 A73 3.14150 -0.00000 0.00000 -0.00000 -0.00000 3.14150 A74 3.14175 -0.00000 0.00000 -0.00000 -0.00000 3.14175 D1 -0.01458 0.00000 0.00000 0.00000 0.00000 -0.01458 D2 3.06972 0.00000 0.00000 0.00000 0.00000 3.06972 D3 0.00532 -0.00000 0.00000 -0.00000 -0.00000 0.00532 D4 3.13743 -0.00000 0.00000 -0.00000 -0.00000 3.13743 D5 -2.98186 0.00000 0.00000 0.00000 0.00000 -2.98186 D6 -0.93769 -0.00000 0.00000 0.00000 0.00000 -0.93769 D7 1.20989 0.00000 0.00000 0.00000 0.00000 1.20989 D8 0.00327 -0.00000 0.00000 -0.00000 -0.00000 0.00327 D9 3.13451 0.00000 0.00000 0.00000 0.00000 3.13451 D10 -0.01181 -0.00000 0.00000 -0.00000 -0.00000 -0.01181 D11 3.13366 0.00000 0.00000 0.00000 0.00000 3.13366 D12 -0.01333 -0.00000 0.00000 -0.00000 -0.00000 -0.01333 D13 -3.03283 -0.00000 0.00000 -0.00000 -0.00000 -3.03283 D14 0.00623 0.00000 0.00000 0.00000 0.00000 0.00623 D15 -3.12521 0.00000 0.00000 0.00000 0.00000 -3.12521 D16 0.01672 0.00000 0.00000 0.00000 0.00000 0.01672 D17 -3.12852 0.00000 0.00000 0.00000 0.00000 -3.12852 D18 3.02279 0.00000 0.00000 0.00000 0.00000 3.02279 D19 -0.12246 -0.00000 0.00000 -0.00000 -0.00000 -0.12246 D20 1.72589 -0.00000 0.00000 -0.00000 -0.00000 1.72589 D21 -0.39196 -0.00000 0.00000 -0.00000 -0.00000 -0.39196 D22 -2.47138 -0.00000 0.00000 -0.00000 -0.00000 -2.47138 D23 -1.26737 0.00000 0.00000 0.00000 0.00000 -1.26737 D24 2.89796 0.00000 0.00000 0.00000 0.00000 2.89796 D25 0.81854 0.00000 0.00000 0.00000 0.00000 0.81854 D26 0.01999 -0.00000 0.00000 -0.00000 -0.00000 0.01999 D27 -3.06647 -0.00000 0.00000 -0.00000 -0.00000 -3.06647 D28 -0.01623 -0.00000 0.00000 -0.00000 -0.00000 -0.01623 D29 3.13144 -0.00000 0.00000 -0.00000 -0.00000 3.13144 D30 1.18768 -0.00000 0.00000 -0.00000 -0.00000 1.18768 D31 -0.88655 -0.00000 0.00000 -0.00000 -0.00000 -0.88655 D32 -2.98598 0.00000 0.00000 -0.00000 -0.00000 -2.98598 D33 -3.00489 -0.00000 0.00000 -0.00000 -0.00000 -3.00489 D34 1.20406 -0.00000 0.00000 -0.00000 -0.00000 1.20406 D35 -0.89536 -0.00000 0.00000 -0.00000 -0.00000 -0.89536 D36 -0.91303 -0.00000 0.00000 -0.00000 -0.00000 -0.91303 D37 -2.98726 -0.00000 0.00000 -0.00000 -0.00000 -2.98726 D38 1.19650 0.00000 0.00000 -0.00000 -0.00000 1.19650 D39 -0.08447 0.00000 0.00000 -0.00000 -0.00000 -0.08447 D40 -3.10326 0.00000 0.00000 0.00000 0.00000 -3.10326 D41 1.91060 -0.00000 0.00000 -0.00000 -0.00000 1.91060 D42 -1.10819 0.00000 0.00000 0.00000 0.00000 -1.10819 D43 -2.25973 -0.00000 0.00000 -0.00000 -0.00000 -2.25973 D44 1.00466 -0.00000 0.00000 -0.00000 -0.00000 1.00466 D45 0.20857 0.00000 0.00000 -0.00000 -0.00000 0.20857 D46 -2.95815 0.00000 0.00000 -0.00000 -0.00000 -2.95815 D47 -1.81596 -0.00000 0.00000 -0.00000 -0.00000 -1.81597 D48 1.30050 -0.00000 0.00000 -0.00000 -0.00000 1.30050 D49 2.37443 0.00000 0.00000 -0.00000 -0.00000 2.37443 D50 -0.79229 0.00000 0.00000 0.00000 0.00000 -0.79229 D51 -3.04027 0.00000 0.00000 -0.00000 -0.00000 -3.04027 D52 0.04423 0.00000 0.00000 -0.00000 -0.00000 0.04423 D53 -0.01759 -0.00000 0.00000 -0.00000 -0.00000 -0.01759 D54 3.06691 -0.00000 0.00000 -0.00000 -0.00000 3.06691 D55 -0.01044 -0.00000 0.00000 -0.00000 -0.00000 -0.01044 D56 3.06893 0.00000 0.00000 0.00000 0.00000 3.06893 D57 -3.03089 0.00000 0.00000 -0.00000 -0.00000 -3.03089 D58 0.04849 0.00000 0.00000 0.00000 0.00000 0.04849 D59 -3.13947 0.00000 0.00000 0.00000 0.00000 -3.13947 D60 -0.03676 0.00000 0.00000 0.00000 0.00000 -0.03676 D61 0.05770 0.00000 0.00000 0.00000 0.00000 0.05770 D62 -3.12278 0.00000 0.00000 0.00000 0.00000 -3.12278 D63 -3.12033 0.00000 0.00000 -0.00000 -0.00000 -3.12033 D64 0.06007 -0.00000 0.00000 -0.00000 -0.00000 0.06007 D65 0.06058 0.00000 0.00000 0.00000 0.00000 0.06058 D66 -3.04220 -0.00000 0.00000 -0.00000 -0.00000 -3.04220 D67 -0.02955 -0.00000 0.00000 0.00000 0.00000 -0.02955 D68 3.07135 0.00000 0.00000 0.00000 0.00000 3.07135 D69 3.05330 0.00000 0.00000 0.00000 0.00000 3.05330 D70 -0.02460 -0.00000 0.00000 -0.00000 -0.00000 -0.02460 D71 0.03433 0.00000 0.00000 0.00000 0.00000 0.03433 D72 3.11363 0.00000 0.00000 0.00000 0.00000 3.11363 D73 -3.08258 0.00000 0.00000 0.00000 0.00000 -3.08258 D74 -0.00327 0.00000 0.00000 -0.00000 -0.00000 -0.00327 D75 0.00488 0.00000 0.00000 0.00000 0.00000 0.00488 D76 3.14007 0.00000 0.00000 0.00000 0.00000 3.14007 D77 -3.12632 -0.00000 0.00000 -0.00000 -0.00000 -3.12632 D78 0.00887 -0.00000 0.00000 -0.00000 -0.00000 0.00887 D79 -3.08629 -0.00000 0.00000 -0.00000 -0.00000 -3.08629 D80 0.05239 -0.00000 0.00000 -0.00000 -0.00000 0.05239 D81 0.06204 0.00000 0.00000 0.00000 0.00000 0.06204 D82 -3.08247 0.00000 0.00000 0.00000 0.00000 -3.08247 D83 3.14035 0.00000 0.00000 0.00000 0.00000 3.14035 D84 0.00437 0.00000 0.00000 0.00000 0.00000 0.00437 D85 0.00165 0.00000 0.00000 0.00000 0.00000 0.00165 D86 -3.13433 0.00000 0.00000 0.00000 0.00000 -3.13433 D87 -3.14048 -0.00000 0.00000 -0.00000 -0.00000 -3.14048 D88 0.00145 -0.00000 0.00000 -0.00000 -0.00000 0.00145 D89 -0.00173 -0.00000 0.00000 -0.00000 -0.00000 -0.00173 D90 3.14021 -0.00000 0.00000 -0.00000 -0.00000 3.14021 D91 -0.00065 -0.00000 0.00000 -0.00000 -0.00000 -0.00065 D92 -3.14019 0.00000 0.00000 0.00000 0.00000 -3.14019 D93 3.13543 -0.00000 0.00000 -0.00000 -0.00000 3.13543 D94 -0.00411 0.00000 0.00000 -0.00000 -0.00000 -0.00411 D95 -0.00030 0.00000 0.00000 -0.00000 -0.00000 -0.00030 D96 -3.14050 0.00000 0.00000 0.00000 0.00000 -3.14050 D97 3.13925 -0.00000 0.00000 -0.00000 -0.00000 3.13925 D98 -0.00095 0.00000 0.00000 -0.00000 -0.00000 -0.00095 D99 0.00023 -0.00000 0.00000 0.00000 0.00000 0.00023 D100 -3.14135 0.00000 0.00000 0.00000 0.00000 -3.14135 D101 3.14042 -0.00000 0.00000 -0.00000 -0.00000 3.14042 D102 -0.00115 0.00000 0.00000 0.00000 0.00000 -0.00115 D103 0.00080 0.00000 0.00000 0.00000 0.00000 0.00080 D104 -3.14114 0.00000 0.00000 0.00000 0.00000 -3.14114 D105 -3.14081 -0.00000 0.00000 -0.00000 -0.00000 -3.14081 D106 0.00044 -0.00000 0.00000 -0.00000 -0.00000 0.00044 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000003 0.000006 YES RMS Displacement 0.000000 0.000004 YES Predicted change in Energy=-1.350688D-13 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,22) 1.7867 -DE/DX = 0.0 ! ! R2 R(1,23) 1.6897 -DE/DX = 0.0 ! ! R3 R(2,17) 1.3505 -DE/DX = 0.0 ! ! R4 R(3,20) 1.3729 -DE/DX = 0.0 ! ! R5 R(4,5) 0.967 -DE/DX = 0.0 ! ! R6 R(4,14) 1.4165 -DE/DX = 0.0 ! ! R7 R(6,11) 1.3608 -DE/DX = 0.0 ! ! R8 R(6,12) 1.3224 -DE/DX = 0.0 ! ! R9 R(7,8) 1.3618 -DE/DX = 0.0 ! ! R10 R(7,11) 1.325 -DE/DX = 0.0 ! ! R11 R(8,12) 1.3503 -DE/DX = 0.0 ! ! R12 R(8,13) 1.443 -DE/DX = 0.0 ! ! R13 R(9,22) 1.3441 -DE/DX = 0.0 ! ! R14 R(9,24) 1.343 -DE/DX = 0.0 ! ! R15 R(10,31) 1.1688 -DE/DX = 0.0 ! ! R16 R(11,32) 1.0814 -DE/DX = 0.0 ! ! R17 R(12,33) 1.0802 -DE/DX = 0.0 ! ! R18 R(13,14) 1.5508 -DE/DX = 0.0 ! ! R19 R(13,42) 1.0883 -DE/DX = 0.0 ! ! R20 R(13,43) 1.0928 -DE/DX = 0.0 ! ! R21 R(14,15) 1.5608 -DE/DX = 0.0 ! ! R22 R(14,21) 1.4769 -DE/DX = 0.0 ! ! R23 R(15,16) 1.3961 -DE/DX = 0.0 ! ! R24 R(15,20) 1.3944 -DE/DX = 0.0 ! ! R25 R(16,17) 1.3883 -DE/DX = 0.0 ! ! R26 R(16,34) 1.0832 -DE/DX = 0.0 ! ! R27 R(17,18) 1.3963 -DE/DX = 0.0 ! ! R28 R(18,19) 1.3797 -DE/DX = 0.0 ! ! R29 R(18,35) 1.0891 -DE/DX = 0.0 ! ! R30 R(19,20) 1.3691 -DE/DX = 0.0 ! ! R31 R(21,22) 1.3802 -DE/DX = 0.0 ! ! R32 R(21,36) 1.085 -DE/DX = 0.0 ! ! R33 R(23,24) 1.4027 -DE/DX = 0.0 ! ! R34 R(23,37) 1.0816 -DE/DX = 0.0 ! ! R35 R(24,25) 1.4653 -DE/DX = 0.0 ! ! R36 R(25,26) 1.4028 -DE/DX = 0.0 ! ! R37 R(25,30) 1.4034 -DE/DX = 0.0 ! ! R38 R(26,27) 1.3846 -DE/DX = 0.0 ! ! R39 R(26,38) 1.0851 -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) 1.4041 -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) 88.7408 -DE/DX = 0.0 ! ! A2 A(5,4,14) 108.6116 -DE/DX = 0.0 ! ! A3 A(11,6,12) 102.139 -DE/DX = 0.0 ! ! A4 A(8,7,11) 101.6992 -DE/DX = 0.0 ! ! A5 A(7,8,12) 109.7656 -DE/DX = 0.0 ! ! A6 A(7,8,13) 120.6386 -DE/DX = 0.0 ! ! A7 A(12,8,13) 129.1491 -DE/DX = 0.0 ! ! A8 A(22,9,24) 111.8919 -DE/DX = 0.0 ! ! A9 A(6,11,7) 115.8332 -DE/DX = 0.0 ! ! A10 A(6,11,32) 123.0129 -DE/DX = 0.0 ! ! A11 A(7,11,32) 121.1512 -DE/DX = 0.0 ! ! A12 A(6,12,8) 110.5551 -DE/DX = 0.0 ! ! A13 A(6,12,33) 127.1185 -DE/DX = 0.0 ! ! A14 A(8,12,33) 122.326 -DE/DX = 0.0 ! ! A15 A(8,13,14) 111.3832 -DE/DX = 0.0 ! ! A16 A(8,13,42) 107.8097 -DE/DX = 0.0 ! ! A17 A(8,13,43) 109.5234 -DE/DX = 0.0 ! ! A18 A(14,13,42) 110.4652 -DE/DX = 0.0 ! ! A19 A(14,13,43) 108.0893 -DE/DX = 0.0 ! ! A20 A(42,13,43) 109.5587 -DE/DX = 0.0 ! ! A21 A(4,14,13) 104.2362 -DE/DX = 0.0 ! ! A22 A(4,14,15) 111.3094 -DE/DX = 0.0 ! ! A23 A(4,14,21) 112.2316 -DE/DX = 0.0 ! ! A24 A(13,14,15) 108.8027 -DE/DX = 0.0 ! ! A25 A(13,14,21) 110.6876 -DE/DX = 0.0 ! ! A26 A(15,14,21) 109.438 -DE/DX = 0.0 ! ! A27 A(14,15,16) 119.7441 -DE/DX = 0.0 ! ! A28 A(14,15,20) 121.5398 -DE/DX = 0.0 ! ! A29 A(16,15,20) 118.3527 -DE/DX = 0.0 ! ! A30 A(15,16,17) 119.0564 -DE/DX = 0.0 ! ! A31 A(15,16,34) 121.7404 -DE/DX = 0.0 ! ! A32 A(17,16,34) 119.1237 -DE/DX = 0.0 ! ! A33 A(2,17,16) 118.4196 -DE/DX = 0.0 ! ! A34 A(2,17,18) 119.5761 -DE/DX = 0.0 ! ! A35 A(16,17,18) 121.9671 -DE/DX = 0.0 ! ! A36 A(17,18,19) 118.1227 -DE/DX = 0.0 ! ! A37 A(17,18,35) 118.652 -DE/DX = 0.0 ! ! A38 A(19,18,35) 123.1854 -DE/DX = 0.0 ! ! A39 A(18,19,20) 120.4624 -DE/DX = 0.0 ! ! A40 A(3,20,15) 117.7736 -DE/DX = 0.0 ! ! A41 A(3,20,19) 120.2034 -DE/DX = 0.0 ! ! A42 A(15,20,19) 121.9266 -DE/DX = 0.0 ! ! A43 A(14,21,22) 127.9538 -DE/DX = 0.0 ! ! A44 A(14,21,36) 117.0463 -DE/DX = 0.0 ! ! A45 A(22,21,36) 114.9859 -DE/DX = 0.0 ! ! A46 A(1,22,9) 112.719 -DE/DX = 0.0 ! ! A47 A(1,22,21) 125.2452 -DE/DX = 0.0 ! ! A48 A(9,22,21) 121.9523 -DE/DX = 0.0 ! ! A49 A(1,23,24) 111.8677 -DE/DX = 0.0 ! ! A50 A(1,23,37) 120.227 -DE/DX = 0.0 ! ! A51 A(24,23,37) 127.9026 -DE/DX = 0.0 ! ! A52 A(9,24,23) 114.7696 -DE/DX = 0.0 ! ! A53 A(9,24,25) 120.2469 -DE/DX = 0.0 ! ! A54 A(23,24,25) 124.9825 -DE/DX = 0.0 ! ! A55 A(24,25,26) 121.4617 -DE/DX = 0.0 ! ! A56 A(24,25,30) 119.5054 -DE/DX = 0.0 ! ! A57 A(26,25,30) 119.0327 -DE/DX = 0.0 ! ! A58 A(25,26,27) 120.732 -DE/DX = 0.0 ! ! A59 A(25,26,38) 120.5261 -DE/DX = 0.0 ! ! A60 A(27,26,38) 118.7411 -DE/DX = 0.0 ! ! A61 A(26,27,28) 119.7783 -DE/DX = 0.0 ! ! A62 A(26,27,39) 120.3698 -DE/DX = 0.0 ! ! A63 A(28,27,39) 119.8518 -DE/DX = 0.0 ! ! A64 A(27,28,29) 119.9401 -DE/DX = 0.0 ! ! A65 A(27,28,31) 119.9763 -DE/DX = 0.0 ! ! A66 A(29,28,31) 120.0835 -DE/DX = 0.0 ! ! A67 A(28,29,30) 119.7718 -DE/DX = 0.0 ! ! A68 A(28,29,40) 119.8049 -DE/DX = 0.0 ! ! A69 A(30,29,40) 120.4233 -DE/DX = 0.0 ! ! A70 A(25,30,29) 120.7449 -DE/DX = 0.0 ! ! A71 A(25,30,41) 118.9564 -DE/DX = 0.0 ! ! A72 A(29,30,41) 120.2987 -DE/DX = 0.0 ! ! A73 L(10,31,28,39,-1) 179.9949 -DE/DX = 0.0 ! ! A74 L(10,31,28,39,-2) 180.0093 -DE/DX = 0.0 ! ! D1 D(23,1,22,9) -0.8356 -DE/DX = 0.0 ! ! D2 D(23,1,22,21) 175.8821 -DE/DX = 0.0 ! ! D3 D(22,1,23,24) 0.305 -DE/DX = 0.0 ! ! D4 D(22,1,23,37) 179.7612 -DE/DX = 0.0 ! ! D5 D(5,4,14,13) -170.8479 -DE/DX = 0.0 ! ! D6 D(5,4,14,15) -53.7256 -DE/DX = 0.0 ! ! D7 D(5,4,14,21) 69.3217 -DE/DX = 0.0 ! ! D8 D(12,6,11,7) 0.1876 -DE/DX = 0.0 ! ! D9 D(12,6,11,32) 179.5942 -DE/DX = 0.0 ! ! D10 D(11,6,12,8) -0.6766 -DE/DX = 0.0 ! ! D11 D(11,6,12,33) 179.5452 -DE/DX = 0.0 ! ! D12 D(11,7,8,12) -0.7635 -DE/DX = 0.0 ! ! D13 D(11,7,8,13) -173.7686 -DE/DX = 0.0 ! ! D14 D(8,7,11,6) 0.357 -DE/DX = 0.0 ! ! D15 D(8,7,11,32) -179.0615 -DE/DX = 0.0 ! ! D16 D(7,8,12,6) 0.9582 -DE/DX = 0.0 ! ! D17 D(7,8,12,33) -179.2511 -DE/DX = 0.0 ! ! D18 D(13,8,12,6) 173.1931 -DE/DX = 0.0 ! ! D19 D(13,8,12,33) -7.0163 -DE/DX = 0.0 ! ! D20 D(7,8,13,14) 98.8865 -DE/DX = 0.0 ! ! D21 D(7,8,13,42) -22.4574 -DE/DX = 0.0 ! ! D22 D(7,8,13,43) -141.5998 -DE/DX = 0.0 ! ! D23 D(12,8,13,14) -72.6151 -DE/DX = 0.0 ! ! D24 D(12,8,13,42) 166.0411 -DE/DX = 0.0 ! ! D25 D(12,8,13,43) 46.8986 -DE/DX = 0.0 ! ! D26 D(24,9,22,1) 1.1452 -DE/DX = 0.0 ! ! D27 D(24,9,22,21) -175.6955 -DE/DX = 0.0 ! ! D28 D(22,9,24,23) -0.9297 -DE/DX = 0.0 ! ! D29 D(22,9,24,25) 179.4185 -DE/DX = 0.0 ! ! D30 D(8,13,14,4) 68.0491 -DE/DX = 0.0 ! ! D31 D(8,13,14,15) -50.7956 -DE/DX = 0.0 ! ! D32 D(8,13,14,21) -171.0838 -DE/DX = 0.0 ! ! D33 D(42,13,14,4) -172.1677 -DE/DX = 0.0 ! ! D34 D(42,13,14,15) 68.9877 -DE/DX = 0.0 ! ! D35 D(42,13,14,21) -51.3006 -DE/DX = 0.0 ! ! D36 D(43,13,14,4) -52.3128 -DE/DX = 0.0 ! ! D37 D(43,13,14,15) -171.1574 -DE/DX = 0.0 ! ! D38 D(43,13,14,21) 68.5544 -DE/DX = 0.0 ! ! D39 D(4,14,15,16) -4.8396 -DE/DX = 0.0 ! ! D40 D(4,14,15,20) -177.8038 -DE/DX = 0.0 ! ! D41 D(13,14,15,16) 109.4695 -DE/DX = 0.0 ! ! D42 D(13,14,15,20) -63.4946 -DE/DX = 0.0 ! ! D43 D(21,14,15,16) -129.4728 -DE/DX = 0.0 ! ! D44 D(21,14,15,20) 57.563 -DE/DX = 0.0 ! ! D45 D(4,14,21,22) 11.95 -DE/DX = 0.0 ! ! D46 D(4,14,21,36) -169.4895 -DE/DX = 0.0 ! ! D47 D(13,14,21,22) -104.0471 -DE/DX = 0.0 ! ! D48 D(13,14,21,36) 74.5133 -DE/DX = 0.0 ! ! D49 D(15,14,21,22) 136.0446 -DE/DX = 0.0 ! ! D50 D(15,14,21,36) -45.395 -DE/DX = 0.0 ! ! D51 D(14,15,16,17) -174.1949 -DE/DX = 0.0 ! ! D52 D(14,15,16,34) 2.534 -DE/DX = 0.0 ! ! D53 D(20,15,16,17) -1.0077 -DE/DX = 0.0 ! ! D54 D(20,15,16,34) 175.7212 -DE/DX = 0.0 ! ! D55 D(14,15,20,3) -0.5984 -DE/DX = 0.0 ! ! D56 D(14,15,20,19) 175.837 -DE/DX = 0.0 ! ! D57 D(16,15,20,3) -173.6573 -DE/DX = 0.0 ! ! D58 D(16,15,20,19) 2.7781 -DE/DX = 0.0 ! ! D59 D(15,16,17,2) -179.8784 -DE/DX = 0.0 ! ! D60 D(15,16,17,18) -2.1064 -DE/DX = 0.0 ! ! D61 D(34,16,17,2) 3.306 -DE/DX = 0.0 ! ! D62 D(34,16,17,18) -178.922 -DE/DX = 0.0 ! ! D63 D(2,17,18,19) -178.7819 -DE/DX = 0.0 ! ! D64 D(2,17,18,35) 3.4416 -DE/DX = 0.0 ! ! D65 D(16,17,18,19) 3.4712 -DE/DX = 0.0 ! ! D66 D(16,17,18,35) -174.3053 -DE/DX = 0.0 ! ! D67 D(17,18,19,20) -1.6929 -DE/DX = 0.0 ! ! D68 D(35,18,19,20) 175.9755 -DE/DX = 0.0 ! ! D69 D(18,19,20,3) 174.9412 -DE/DX = 0.0 ! ! D70 D(18,19,20,15) -1.4093 -DE/DX = 0.0 ! ! D71 D(14,21,22,1) 1.9667 -DE/DX = 0.0 ! ! D72 D(14,21,22,9) 178.3981 -DE/DX = 0.0 ! ! D73 D(36,21,22,1) -176.6188 -DE/DX = 0.0 ! ! D74 D(36,21,22,9) -0.1874 -DE/DX = 0.0 ! ! D75 D(1,23,24,9) 0.2797 -DE/DX = 0.0 ! ! D76 D(1,23,24,25) 179.9127 -DE/DX = 0.0 ! ! D77 D(37,23,24,9) -179.1248 -DE/DX = 0.0 ! ! D78 D(37,23,24,25) 0.5081 -DE/DX = 0.0 ! ! D79 D(9,24,25,26) -176.8314 -DE/DX = 0.0 ! ! D80 D(9,24,25,30) 3.0019 -DE/DX = 0.0 ! ! D81 D(23,24,25,26) 3.5544 -DE/DX = 0.0 ! ! D82 D(23,24,25,30) -176.6123 -DE/DX = 0.0 ! ! D83 D(24,25,26,27) 179.9287 -DE/DX = 0.0 ! ! D84 D(24,25,26,38) 0.2501 -DE/DX = 0.0 ! ! D85 D(30,25,26,27) 0.0946 -DE/DX = 0.0 ! ! D86 D(30,25,26,38) -179.584 -DE/DX = 0.0 ! ! D87 D(24,25,30,29) -179.9364 -DE/DX = 0.0 ! ! D88 D(24,25,30,41) 0.0831 -DE/DX = 0.0 ! ! D89 D(26,25,30,29) -0.099 -DE/DX = 0.0 ! ! D90 D(26,25,30,41) 179.9205 -DE/DX = 0.0 ! ! D91 D(25,26,27,28) -0.0372 -DE/DX = 0.0 ! ! D92 D(25,26,27,39) -179.9198 -DE/DX = 0.0 ! ! D93 D(38,26,27,28) 179.647 -DE/DX = 0.0 ! ! D94 D(38,26,27,39) -0.2356 -DE/DX = 0.0 ! ! D95 D(26,27,28,29) -0.0173 -DE/DX = 0.0 ! ! D96 D(26,27,28,31) -179.9375 -DE/DX = 0.0 ! ! D97 D(39,27,28,29) 179.866 -DE/DX = 0.0 ! ! D98 D(39,27,28,31) -0.0542 -DE/DX = 0.0 ! ! D99 D(27,28,29,30) 0.0129 -DE/DX = 0.0 ! ! D100 D(27,28,29,40) -179.9861 -DE/DX = 0.0 ! ! D101 D(31,28,29,30) 179.9331 -DE/DX = 0.0 ! ! D102 D(31,28,29,40) -0.066 -DE/DX = 0.0 ! ! D103 D(28,29,30,25) 0.0459 -DE/DX = 0.0 ! ! D104 D(28,29,30,41) -179.9739 -DE/DX = 0.0 ! ! D105 D(40,29,30,25) -179.955 -DE/DX = 0.0 ! ! D106 D(40,29,30,41) 0.0252 -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 0.423066D+01 0.107533D+02 0.358690D+02 x -0.133595D-01 -0.339565D-01 -0.113267D+00 y -0.354596D+01 -0.901294D+01 -0.300639D+02 z 0.230748D+01 0.586502D+01 0.195636D+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 0.629011D+03 0.932098D+02 0.103710D+03 aniso 0.971903D+03 0.144021D+03 0.160245D+03 xx 0.207400D+03 0.307336D+02 0.341957D+02 yx -0.502955D+02 -0.745302D+01 -0.829260D+01 yy 0.496990D+03 0.736463D+02 0.819425D+02 zx -0.126401D+02 -0.187307D+01 -0.208407D+01 zy -0.247647D+03 -0.366974D+02 -0.408314D+02 zz 0.118264D+04 0.175250D+03 0.194992D+03 ---------------------------------------------------------------------- Dipole orientation: 16 4.14311496 17.82990084 -0.48371173 9 0.05669625 9.29072797 -10.56476137 9 5.34413193 18.11315856 -11.14860027 8 4.86743668 14.11217155 -4.20890607 1 3.07337287 13.92121828 -3.91860736 7 9.33414989 8.95646179 -8.10000239 7 9.05594416 12.62610134 -10.32470706 7 8.76915713 13.05848809 -7.80407863 7 3.37948072 21.88728813 -3.20966192 7 0.21935815 34.84488711 2.16159005 6 9.39508620 10.14593956 -10.37903093 6 8.91813326 10.85383590 -6.52793164 6 8.09412248 15.53627125 -6.88710120 6 5.22507232 15.72025982 -6.31884946 6 3.72673071 14.75458447 -8.66863200 6 2.43494188 12.45753213 -8.54387984 6 1.30393379 11.51227769 -10.71409934 6 1.34945014 12.82922511 -13.00018268 6 2.68075809 15.06872229 -13.10210462 6 3.86108233 15.99016492 -10.99223723 6 4.49547751 18.35799578 -5.77184803 6 3.96761131 19.42832507 -3.45267220 6 3.45292730 20.59099863 0.96380648 6 3.11053993 22.56001443 -0.77745499 6 2.49129012 25.17616188 -0.11410793 6 2.32114326 25.95966116 2.41264118 6 1.73671822 28.43988454 3.00703646 6 1.31019965 30.19444311 1.06457979 6 1.47799218 29.43010236 -1.47069143 6 2.06357460 26.94626122 -2.04208125 6 0.71081931 32.74900750 1.66708506 1 9.71650138 9.16126738 -12.14061232 1 8.71914850 10.75146824 -4.49894326 1 2.37582402 11.34729651 -6.82519637 1 0.28070773 12.08063307 -14.59171843 1 4.39229596 19.64602525 -7.36376309 1 3.30675946 20.67653655 3.00069521 1 2.65549944 24.63236384 3.93941512 1 1.61047669 29.03407659 4.96406951 1 1.14798125 30.78963747 -2.96859635 1 2.19812559 26.33862672 -3.99453562 1 8.63205349 16.90662421 -8.32331011 1 9.12055983 15.92833673 -5.13853505 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.423066D+01 0.107533D+02 0.358690D+02 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.423066D+01 0.107533D+02 0.358690D+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 0.629011D+03 0.932098D+02 0.103710D+03 aniso 0.971903D+03 0.144021D+03 0.160245D+03 xx 0.207506D+03 0.307492D+02 0.342131D+02 yx -0.357870D+02 -0.530308D+01 -0.590048D+01 yy 0.752373D+03 0.111490D+03 0.124050D+03 zx 0.382432D+02 0.566706D+01 0.630545D+01 zy 0.413805D+03 0.613196D+02 0.682273D+02 zz 0.927154D+03 0.137390D+03 0.152867D+03 ---------------------------------------------------------------------- 1\1\GINC-JACOL-X399-AORUS-GAMING-7\Freq\RM06L\6-31G(d,p)\C21H13F2N5O1S 1\JACOL\24-Feb-2023\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RM06L/6-31G(d,p) Freq\\gaussian input\\0,1\S,2.1770772251,5.356961705 8,7.7754862865\F,0.0392361549,7.3673290833,1.0716223463\F,2.8301885536 ,10.1678730256,4.8249995514\O,2.569963521,5.9355233491,5.0525806771\H, 1.6202799229,5.7532777443,5.0486751897\N,4.9448057771,6.1692379308,1.6 502519306\N,4.7979784014,8.2153765176,2.635298056\N,4.6416143149,7.222 4492581,3.5541076047\N,1.7738599918,7.7377739288,8.7870298845\N,0.0808 871648,9.0982037911,16.0791541321\C,4.979781992,7.5233243706,1.5201487 737\C,4.7203141397,6.0199791931,2.9448425105\C,4.2806258003,7.53150281 07,4.9166219463\C,2.7612833206,7.3351677223,5.1574432419\C,1.97320193, 8.1000158196,4.0484288759\C,1.2914944481,7.3828655409,3.0634549792\C,0 .6974777714,8.0736323655,2.0159377726\C,0.7241904136,9.4676528898,1.94 03098391\C,1.4268243882,10.1580294419,2.9064114008\C,2.0470603142,9.48 71134525,3.9260306791\C,2.3718962755,7.8545343277,6.4840275189\C,2.087 7178839,7.1353035293,7.627239857\C,1.8069268178,5.5124879281,9.4167611 488\C,1.6268696049,6.8534167139,9.7869476518\C,1.295699393,7.314849027 8,11.1377210568\C,1.2007297889,6.4204415485,12.2142225445\C,0.88822633 81,6.8731935559,13.4848661074\C,0.6641796567,8.2415376311,13.701723393 4\C,0.7579002879,9.1452567429,12.6312557636\C,1.0709810294,8.681255794 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