Entering Gaussian System, Link 0=g16 Input=isavuconazole_2113413_PBE1PBE_opt_carbontetrachloride.com Output=isavuconazole_2113413_PBE1PBE_opt_carbontetrachloride.log Initial command: /opt/g16/l1.exe "/tmp/Gau-102031.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= 102033. 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 28-Mar-2023 ****************************************** %mem=3000mb %nproc=4 Will use up to 4 processors via shared memory. ---------------------------------------------------------------------- # PBE1PBE/6-31g(d,p) nosymm opt=vtight freq int=ultrafine scrf(cpcm, s olvent=carbontetrachloride) ---------------------------------------------------------------------- 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=11,74=-13,75=-5/1,2,3; 4//1; 5/5=2,38=5,53=11/2; 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=11,74=-13,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5,53=11/2; 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 2.19509 5.34178 7.72663 F -0.29994 7.41068 1.45686 F 2.97601 10.17333 4.81639 O 2.7293 5.92953 5.05324 H 1.77317 5.76893 5.04133 N 5.10143 6.10812 1.58139 N 4.90204 8.15882 2.52037 N 4.7436 7.19149 3.44949 N 1.89601 7.70936 8.75932 N -0.12468 9.18058 15.9374 C 5.11398 7.4573 1.42366 C 4.86011 5.97919 2.86843 C 4.43431 7.52848 4.81226 C 2.9404 7.32188 5.14963 C 2.03562 8.1068 4.13507 C 1.22909 7.40364 3.23503 C 0.46887 8.10123 2.30742 C 0.42672 9.50003 2.30525 C 1.26413 10.1459 3.17533 C 2.0785 9.49937 4.05488 C 2.59105 7.83875 6.48497 C 2.22157 7.11352 7.60856 C 1.74191 5.4882 9.35721 C 1.63751 6.82427 9.73823 C 1.26331 7.30644 11.07678 C 1.09227 6.43101 12.15654 C 0.73532 6.90878 13.40691 C 0.54357 8.28284 13.59992 C 0.71624 9.1667 12.52689 C 1.07303 8.67944 11.28028 C 0.175 8.7792 14.88934 H 5.29135 7.9388 0.47136 H 4.76027 5.05465 3.41955 H 1.23571 6.32103 3.18204 H -0.30862 10.00993 1.68489 H 2.60201 8.91517 6.6199 H 1.56323 4.60688 9.95835 H 1.24589 5.36352 12.03051 H 0.60575 6.22591 14.24026 H 0.56831 10.23103 12.679 H 1.20977 9.3551 10.44282 H 4.7081 8.57213 4.95928 H 5.01871 6.89625 5.48803 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,22) 1.7759 estimate D2E/DX2 ! ! R2 R(1,23) 1.6987 estimate D2E/DX2 ! ! R3 R(2,17) 1.3384 estimate D2E/DX2 ! ! R4 R(3,20) 1.3563 estimate D2E/DX2 ! ! R5 R(4,5) 0.9696 estimate D2E/DX2 ! ! R6 R(4,14) 1.4116 estimate D2E/DX2 ! ! R7 R(6,11) 1.3584 estimate D2E/DX2 ! ! R8 R(6,12) 1.3158 estimate D2E/DX2 ! ! R9 R(7,8) 1.3506 estimate D2E/DX2 ! ! R10 R(7,11) 1.319 estimate D2E/DX2 ! ! R11 R(8,12) 1.3494 estimate D2E/DX2 ! ! R12 R(8,13) 1.4375 estimate D2E/DX2 ! ! R13 R(9,22) 1.3361 estimate D2E/DX2 ! ! R14 R(9,24) 1.3448 estimate D2E/DX2 ! ! R15 R(10,31) 1.1616 estimate D2E/DX2 ! ! R16 R(11,32) 1.0817 estimate D2E/DX2 ! ! R17 R(12,33) 1.081 estimate D2E/DX2 ! ! R18 R(13,14) 1.5454 estimate D2E/DX2 ! ! R19 R(13,42) 1.0889 estimate D2E/DX2 ! ! R20 R(13,43) 1.0945 estimate D2E/DX2 ! ! R21 R(14,15) 1.5697 estimate D2E/DX2 ! ! R22 R(14,21) 1.4739 estimate D2E/DX2 ! ! R23 R(15,16) 1.3982 estimate D2E/DX2 ! ! R24 R(15,20) 1.3955 estimate D2E/DX2 ! ! R25 R(16,17) 1.3875 estimate D2E/DX2 ! ! R26 R(16,34) 1.0839 estimate D2E/DX2 ! ! R27 R(17,18) 1.3994 estimate D2E/DX2 ! ! R28 R(18,19) 1.3695 estimate D2E/DX2 ! ! R29 R(18,35) 1.0888 estimate D2E/DX2 ! ! R30 R(19,20) 1.3619 estimate D2E/DX2 ! ! R31 R(21,22) 1.3874 estimate D2E/DX2 ! ! R32 R(21,36) 1.0849 estimate D2E/DX2 ! ! R33 R(23,24) 1.3933 estimate D2E/DX2 ! ! R34 R(23,37) 1.0817 estimate D2E/DX2 ! ! R35 R(24,25) 1.4711 estimate D2E/DX2 ! ! R36 R(25,26) 1.4005 estimate D2E/DX2 ! ! R37 R(25,30) 1.401 estimate D2E/DX2 ! ! R38 R(26,27) 1.3853 estimate D2E/DX2 ! ! R39 R(26,38) 1.0858 estimate D2E/DX2 ! ! R40 R(27,28) 1.4007 estimate D2E/DX2 ! ! R41 R(27,39) 1.0852 estimate D2E/DX2 ! ! R42 R(28,29) 1.4009 estimate D2E/DX2 ! ! R43 R(28,31) 1.43 estimate D2E/DX2 ! ! R44 R(29,30) 1.3852 estimate D2E/DX2 ! ! R45 R(29,40) 1.0853 estimate D2E/DX2 ! ! R46 R(30,41) 1.0847 estimate D2E/DX2 ! ! A1 A(22,1,23) 88.9573 estimate D2E/DX2 ! ! A2 A(5,4,14) 108.1617 estimate D2E/DX2 ! ! A3 A(11,6,12) 102.2744 estimate D2E/DX2 ! ! A4 A(8,7,11) 102.1175 estimate D2E/DX2 ! ! A5 A(7,8,12) 109.7007 estimate D2E/DX2 ! ! A6 A(7,8,13) 120.6316 estimate D2E/DX2 ! ! A7 A(12,8,13) 129.5989 estimate D2E/DX2 ! ! A8 A(22,9,24) 112.3504 estimate D2E/DX2 ! ! A9 A(6,11,7) 115.4801 estimate D2E/DX2 ! ! A10 A(6,11,32) 123.0805 estimate D2E/DX2 ! ! A11 A(7,11,32) 121.438 estimate D2E/DX2 ! ! A12 A(6,12,8) 110.4255 estimate D2E/DX2 ! ! A13 A(6,12,33) 126.8303 estimate D2E/DX2 ! ! A14 A(8,12,33) 122.7441 estimate D2E/DX2 ! ! A15 A(8,13,14) 112.5576 estimate D2E/DX2 ! ! A16 A(8,13,42) 107.3723 estimate D2E/DX2 ! ! A17 A(8,13,43) 109.5748 estimate D2E/DX2 ! ! A18 A(14,13,42) 109.9807 estimate D2E/DX2 ! ! A19 A(14,13,43) 107.7067 estimate D2E/DX2 ! ! A20 A(42,13,43) 109.6342 estimate D2E/DX2 ! ! A21 A(4,14,13) 105.1608 estimate D2E/DX2 ! ! A22 A(4,14,15) 111.2776 estimate D2E/DX2 ! ! A23 A(4,14,21) 111.8595 estimate D2E/DX2 ! ! A24 A(13,14,15) 110.4409 estimate D2E/DX2 ! ! A25 A(13,14,21) 112.3359 estimate D2E/DX2 ! ! A26 A(15,14,21) 105.8789 estimate D2E/DX2 ! ! A27 A(14,15,16) 119.806 estimate D2E/DX2 ! ! A28 A(14,15,20) 121.2247 estimate D2E/DX2 ! ! A29 A(16,15,20) 118.853 estimate D2E/DX2 ! ! A30 A(15,16,17) 119.5756 estimate D2E/DX2 ! ! A31 A(15,16,34) 122.0206 estimate D2E/DX2 ! ! A32 A(17,16,34) 118.2194 estimate D2E/DX2 ! ! A33 A(2,17,16) 118.698 estimate D2E/DX2 ! ! A34 A(2,17,18) 119.8298 estimate D2E/DX2 ! ! A35 A(16,17,18) 121.3389 estimate D2E/DX2 ! ! A36 A(17,18,19) 116.8724 estimate D2E/DX2 ! ! A37 A(17,18,35) 119.2946 estimate D2E/DX2 ! ! A38 A(19,18,35) 123.6483 estimate D2E/DX2 ! ! A39 A(18,19,20) 123.5091 estimate D2E/DX2 ! ! A40 A(3,20,15) 118.9413 estimate D2E/DX2 ! ! A41 A(3,20,19) 121.4922 estimate D2E/DX2 ! ! A42 A(15,20,19) 119.5018 estimate D2E/DX2 ! ! A43 A(14,21,22) 127.8456 estimate D2E/DX2 ! ! A44 A(14,21,36) 117.2725 estimate D2E/DX2 ! ! A45 A(22,21,36) 114.8728 estimate D2E/DX2 ! ! A46 A(1,22,9) 112.5824 estimate D2E/DX2 ! ! A47 A(1,22,21) 125.4025 estimate D2E/DX2 ! ! A48 A(9,22,21) 121.9562 estimate D2E/DX2 ! ! A49 A(1,23,24) 111.4171 estimate D2E/DX2 ! ! A50 A(1,23,37) 120.4838 estimate D2E/DX2 ! ! A51 A(24,23,37) 128.0956 estimate D2E/DX2 ! ! A52 A(9,24,23) 114.6876 estimate D2E/DX2 ! ! A53 A(9,24,25) 119.7031 estimate D2E/DX2 ! ! A54 A(23,24,25) 125.6047 estimate D2E/DX2 ! ! A55 A(24,25,26) 121.8488 estimate D2E/DX2 ! ! A56 A(24,25,30) 119.2039 estimate D2E/DX2 ! ! A57 A(26,25,30) 118.9473 estimate D2E/DX2 ! ! A58 A(25,26,27) 120.7809 estimate D2E/DX2 ! ! A59 A(25,26,38) 120.5136 estimate D2E/DX2 ! ! A60 A(27,26,38) 118.7034 estimate D2E/DX2 ! ! A61 A(26,27,28) 119.8649 estimate D2E/DX2 ! ! A62 A(26,27,39) 120.4567 estimate D2E/DX2 ! ! A63 A(28,27,39) 119.6782 estimate D2E/DX2 ! ! A64 A(27,28,29) 119.7686 estimate D2E/DX2 ! ! A65 A(27,28,31) 120.0023 estimate D2E/DX2 ! ! A66 A(29,28,31) 120.229 estimate D2E/DX2 ! ! A67 A(28,29,30) 119.9443 estimate D2E/DX2 ! ! A68 A(28,29,40) 119.6434 estimate D2E/DX2 ! ! A69 A(30,29,40) 120.4123 estimate D2E/DX2 ! ! A70 A(25,30,29) 120.6934 estimate D2E/DX2 ! ! A71 A(25,30,41) 118.7635 estimate D2E/DX2 ! ! A72 A(29,30,41) 120.5431 estimate D2E/DX2 ! ! A73 L(10,31,28,39,-1) 179.9051 estimate D2E/DX2 ! ! A74 L(10,31,28,39,-2) 179.9816 estimate D2E/DX2 ! ! D1 D(23,1,22,9) -0.1784 estimate D2E/DX2 ! ! D2 D(23,1,22,21) 177.0627 estimate D2E/DX2 ! ! D3 D(22,1,23,24) -0.2603 estimate D2E/DX2 ! ! D4 D(22,1,23,37) 179.1154 estimate D2E/DX2 ! ! D5 D(5,4,14,13) -166.3474 estimate D2E/DX2 ! ! D6 D(5,4,14,15) -46.7551 estimate D2E/DX2 ! ! D7 D(5,4,14,21) 71.448 estimate D2E/DX2 ! ! D8 D(12,6,11,7) 0.1919 estimate D2E/DX2 ! ! D9 D(12,6,11,32) 179.7678 estimate D2E/DX2 ! ! D10 D(11,6,12,8) -0.3858 estimate D2E/DX2 ! ! D11 D(11,6,12,33) 179.5056 estimate D2E/DX2 ! ! D12 D(11,7,8,12) -0.3169 estimate D2E/DX2 ! ! D13 D(11,7,8,13) -177.5778 estimate D2E/DX2 ! ! D14 D(8,7,11,6) 0.0767 estimate D2E/DX2 ! ! D15 D(8,7,11,32) -179.5068 estimate D2E/DX2 ! ! D16 D(7,8,12,6) 0.4681 estimate D2E/DX2 ! ! D17 D(7,8,12,33) -179.4286 estimate D2E/DX2 ! ! D18 D(13,8,12,6) 177.4091 estimate D2E/DX2 ! ! D19 D(13,8,12,33) -2.4876 estimate D2E/DX2 ! ! D20 D(7,8,13,14) 101.9017 estimate D2E/DX2 ! ! D21 D(7,8,13,42) -19.2732 estimate D2E/DX2 ! ! D22 D(7,8,13,43) -138.2801 estimate D2E/DX2 ! ! D23 D(12,8,13,14) -74.751 estimate D2E/DX2 ! ! D24 D(12,8,13,42) 164.0741 estimate D2E/DX2 ! ! D25 D(12,8,13,43) 45.0672 estimate D2E/DX2 ! ! D26 D(24,9,22,1) 0.5847 estimate D2E/DX2 ! ! D27 D(24,9,22,21) -176.7649 estimate D2E/DX2 ! ! D28 D(22,9,24,23) -0.8061 estimate D2E/DX2 ! ! D29 D(22,9,24,25) 179.9267 estimate D2E/DX2 ! ! D30 D(8,13,14,4) 65.8887 estimate D2E/DX2 ! ! D31 D(8,13,14,15) -54.2587 estimate D2E/DX2 ! ! D32 D(8,13,14,21) -172.2156 estimate D2E/DX2 ! ! D33 D(42,13,14,4) -174.438 estimate D2E/DX2 ! ! D34 D(42,13,14,15) 65.4146 estimate D2E/DX2 ! ! D35 D(42,13,14,21) -52.5424 estimate D2E/DX2 ! ! D36 D(43,13,14,4) -55.0056 estimate D2E/DX2 ! ! D37 D(43,13,14,15) -175.153 estimate D2E/DX2 ! ! D38 D(43,13,14,21) 66.8901 estimate D2E/DX2 ! ! D39 D(4,14,15,16) -3.9348 estimate D2E/DX2 ! ! D40 D(4,14,15,20) -179.9696 estimate D2E/DX2 ! ! D41 D(13,14,15,16) 112.4672 estimate D2E/DX2 ! ! D42 D(13,14,15,20) -63.5676 estimate D2E/DX2 ! ! D43 D(21,14,15,16) -125.6838 estimate D2E/DX2 ! ! D44 D(21,14,15,20) 58.2815 estimate D2E/DX2 ! ! D45 D(4,14,21,22) 6.2265 estimate D2E/DX2 ! ! D46 D(4,14,21,36) -172.6098 estimate D2E/DX2 ! ! D47 D(13,14,21,22) -111.7737 estimate D2E/DX2 ! ! D48 D(13,14,21,36) 69.39 estimate D2E/DX2 ! ! D49 D(15,14,21,22) 127.601 estimate D2E/DX2 ! ! D50 D(15,14,21,36) -51.2353 estimate D2E/DX2 ! ! D51 D(14,15,16,17) -177.6252 estimate D2E/DX2 ! ! D52 D(14,15,16,34) -2.65 estimate D2E/DX2 ! ! D53 D(20,15,16,17) -1.4965 estimate D2E/DX2 ! ! D54 D(20,15,16,34) 173.4787 estimate D2E/DX2 ! ! D55 D(14,15,20,3) 3.8231 estimate D2E/DX2 ! ! D56 D(14,15,20,19) -179.0569 estimate D2E/DX2 ! ! D57 D(16,15,20,3) -172.2486 estimate D2E/DX2 ! ! D58 D(16,15,20,19) 4.8714 estimate D2E/DX2 ! ! D59 D(15,16,17,2) -179.8034 estimate D2E/DX2 ! ! D60 D(15,16,17,18) -4.0086 estimate D2E/DX2 ! ! D61 D(34,16,17,2) 5.0311 estimate D2E/DX2 ! ! D62 D(34,16,17,18) -179.1741 estimate D2E/DX2 ! ! D63 D(2,17,18,19) -178.3071 estimate D2E/DX2 ! ! D64 D(2,17,18,35) 6.4511 estimate D2E/DX2 ! ! D65 D(16,17,18,19) 5.945 estimate D2E/DX2 ! ! D66 D(16,17,18,35) -169.2968 estimate D2E/DX2 ! ! D67 D(17,18,19,20) -2.4939 estimate D2E/DX2 ! ! D68 D(35,18,19,20) 172.5206 estimate D2E/DX2 ! ! D69 D(18,19,20,3) 174.1583 estimate D2E/DX2 ! ! D70 D(18,19,20,15) -2.886 estimate D2E/DX2 ! ! D71 D(14,21,22,1) 4.6656 estimate D2E/DX2 ! ! D72 D(14,21,22,9) -178.337 estimate D2E/DX2 ! ! D73 D(36,21,22,1) -176.4746 estimate D2E/DX2 ! ! D74 D(36,21,22,9) 0.5229 estimate D2E/DX2 ! ! D75 D(1,23,24,9) 0.663 estimate D2E/DX2 ! ! D76 D(1,23,24,25) 179.8801 estimate D2E/DX2 ! ! D77 D(37,23,24,9) -178.6534 estimate D2E/DX2 ! ! D78 D(37,23,24,25) 0.5637 estimate D2E/DX2 ! ! D79 D(9,24,25,26) -174.6374 estimate D2E/DX2 ! ! D80 D(9,24,25,30) 5.3142 estimate D2E/DX2 ! ! D81 D(23,24,25,26) 6.1815 estimate D2E/DX2 ! ! D82 D(23,24,25,30) -173.8669 estimate D2E/DX2 ! ! D83 D(24,25,26,27) -179.7871 estimate D2E/DX2 ! ! D84 D(24,25,26,38) 0.7487 estimate D2E/DX2 ! ! D85 D(30,25,26,27) 0.2613 estimate D2E/DX2 ! ! D86 D(30,25,26,38) -179.203 estimate D2E/DX2 ! ! D87 D(24,25,30,29) 179.7966 estimate D2E/DX2 ! ! D88 D(24,25,30,41) -0.1712 estimate D2E/DX2 ! ! D89 D(26,25,30,29) -0.2504 estimate D2E/DX2 ! ! D90 D(26,25,30,41) 179.7818 estimate D2E/DX2 ! ! D91 D(25,26,27,28) -0.0854 estimate D2E/DX2 ! ! D92 D(25,26,27,39) -179.9006 estimate D2E/DX2 ! ! D93 D(38,26,27,28) 179.3883 estimate D2E/DX2 ! ! D94 D(38,26,27,39) -0.4269 estimate D2E/DX2 ! ! D95 D(26,27,28,29) -0.1047 estimate D2E/DX2 ! ! D96 D(26,27,28,31) 179.9959 estimate D2E/DX2 ! ! D97 D(39,27,28,29) 179.712 estimate D2E/DX2 ! ! D98 D(39,27,28,31) -0.1875 estimate D2E/DX2 ! ! D99 D(27,28,29,30) 0.1153 estimate D2E/DX2 ! ! D100 D(27,28,29,40) -179.9276 estimate D2E/DX2 ! ! D101 D(31,28,29,30) -179.9855 estimate D2E/DX2 ! ! D102 D(31,28,29,40) -0.0284 estimate D2E/DX2 ! ! D103 D(28,29,30,25) 0.0641 estimate D2E/DX2 ! ! D104 D(28,29,30,41) -179.9686 estimate D2E/DX2 ! ! D105 D(40,29,30,25) -179.8927 estimate D2E/DX2 ! ! D106 D(40,29,30,41) 0.0746 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 2.195090 5.341781 7.726628 2 9 0 -0.299936 7.410682 1.456861 3 9 0 2.976013 10.173330 4.816391 4 8 0 2.729297 5.929534 5.053236 5 1 0 1.773168 5.768930 5.041329 6 7 0 5.101432 6.108122 1.581388 7 7 0 4.902040 8.158823 2.520370 8 7 0 4.743598 7.191493 3.449489 9 7 0 1.896013 7.709360 8.759316 10 7 0 -0.124680 9.180583 15.937400 11 6 0 5.113981 7.457305 1.423656 12 6 0 4.860106 5.979185 2.868434 13 6 0 4.434308 7.528482 4.812259 14 6 0 2.940400 7.321884 5.149631 15 6 0 2.035621 8.106796 4.135068 16 6 0 1.229086 7.403638 3.235025 17 6 0 0.468867 8.101234 2.307421 18 6 0 0.426720 9.500034 2.305251 19 6 0 1.264129 10.145903 3.175332 20 6 0 2.078497 9.499369 4.054884 21 6 0 2.591050 7.838746 6.484972 22 6 0 2.221572 7.113521 7.608559 23 6 0 1.741912 5.488200 9.357213 24 6 0 1.637509 6.824269 9.738232 25 6 0 1.263311 7.306436 11.076781 26 6 0 1.092267 6.431012 12.156543 27 6 0 0.735316 6.908779 13.406907 28 6 0 0.543574 8.282843 13.599923 29 6 0 0.716238 9.166696 12.526889 30 6 0 1.073027 8.679439 11.280281 31 6 0 0.174998 8.779199 14.889336 32 1 0 5.291348 7.938801 0.471363 33 1 0 4.760273 5.054651 3.419548 34 1 0 1.235712 6.321030 3.182043 35 1 0 -0.308620 10.009925 1.684888 36 1 0 2.602014 8.915167 6.619899 37 1 0 1.563230 4.606876 9.958346 38 1 0 1.245885 5.363517 12.030509 39 1 0 0.605753 6.225912 14.240264 40 1 0 0.568307 10.231031 12.679000 41 1 0 1.209773 9.355100 10.442823 42 1 0 4.708098 8.572127 4.959280 43 1 0 5.018706 6.896254 5.488028 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.058009 0.000000 3 F 5.694136 5.445228 0.000000 4 O 2.788881 4.929905 4.257554 0.000000 5 H 2.751600 4.454382 4.571233 0.969597 0.000000 6 N 6.840912 5.557603 5.613249 4.208640 4.812856 7 N 6.509103 5.362026 3.611029 4.013222 4.675111 8 N 5.311332 5.427324 3.726141 2.867395 3.658018 9 N 2.600254 7.631333 4.773280 4.194898 4.195687 10 N 9.355988 14.589355 11.587782 11.712367 11.574350 11 C 7.261048 5.414220 4.843382 4.603765 5.205689 12 C 5.577692 5.537848 4.993515 3.052240 3.780855 13 C 4.276600 5.803933 3.020242 2.349844 3.198463 14 C 3.334248 4.913676 2.871073 1.411558 1.945720 15 C 4.535421 3.621076 2.370464 2.462659 2.521073 16 C 5.035764 2.345171 3.636436 2.780199 2.496203 17 C 6.321569 1.338422 4.107833 4.167172 3.822970 18 C 7.057587 2.369216 3.641160 5.059817 4.818732 19 C 6.682857 3.588994 2.371576 4.842624 4.785286 20 C 5.548048 4.095031 1.356337 3.763505 3.870720 21 C 2.816616 5.815749 2.895279 2.390412 2.652767 22 C 1.775867 6.655050 4.210441 2.861693 2.932518 23 C 1.698710 8.383355 6.640219 4.437784 4.325117 24 C 2.560316 8.525179 6.101829 4.893030 4.815915 25 C 3.993946 9.746665 7.095415 6.350438 6.249045 26 C 4.693271 10.834259 8.451702 7.306731 7.178318 27 C 6.070584 12.005301 9.459122 8.643998 8.506426 28 C 6.772957 12.203529 9.308122 9.130241 9.004509 29 C 6.313437 11.254409 8.097634 8.389703 8.288276 30 C 5.002743 9.999718 6.901807 7.005805 6.919955 31 C 8.197622 13.510358 10.547678 10.554331 10.421090 32 H 8.304830 5.701980 5.406770 5.620927 6.162022 33 H 5.021309 5.916818 5.597824 2.749404 3.473207 34 H 4.746850 2.553783 4.532103 2.425990 2.012615 35 H 8.035095 2.609240 4.541126 6.101172 5.795306 36 H 3.762914 6.110790 2.230581 3.374113 3.616307 37 H 2.433084 9.143739 7.708506 5.212412 5.056827 38 H 4.407364 10.880371 8.841445 7.155643 7.020757 39 H 6.762776 12.870095 10.488547 9.433916 9.283970 40 H 7.146830 11.603647 8.223199 9.018039 8.927265 41 H 4.945229 9.317054 5.953641 6.564381 6.508008 42 H 4.940502 6.220635 2.363131 3.302693 4.059367 43 H 3.924350 6.693497 3.919556 2.522892 3.464667 6 7 8 9 10 6 N 0.000000 7 N 2.264248 0.000000 8 N 2.188958 1.350590 0.000000 9 N 8.022551 6.939932 6.047412 0.000000 10 N 15.583560 14.364143 13.550075 7.600828 0.000000 11 C 1.358430 1.319025 2.076497 8.014409 15.526172 12 C 1.315808 2.207652 1.349403 6.817759 14.349039 13 C 3.591797 2.422573 1.437485 4.696266 12.136003 14 C 4.344610 3.385485 2.481735 3.777659 11.367737 15 C 4.462642 3.290337 2.939547 4.643395 12.046367 16 C 4.405444 3.817280 3.527435 5.572795 12.897308 17 C 5.095123 4.438658 4.517220 6.619461 13.685526 18 C 5.820823 4.676923 5.027333 6.857134 13.647035 19 C 5.793896 4.196648 4.572790 6.125104 12.873656 20 C 5.172705 3.481981 3.577088 5.036776 12.089243 21 C 5.774272 4.600130 3.777110 2.381692 9.925931 22 C 6.755088 5.845274 4.864623 1.336134 8.896473 23 C 8.493182 7.991311 6.841968 2.305381 7.772819 24 C 8.890767 8.033413 7.023598 1.344800 6.862012 25 C 10.311625 9.336974 8.384581 2.435837 5.391156 26 C 11.314220 10.505024 9.472240 3.717705 4.830733 27 C 12.631188 11.723519 10.737617 4.856774 3.507717 28 C 13.036436 11.906641 11.039138 5.058602 2.591582 29 C 12.181494 10.893446 10.125228 4.208361 3.512680 30 C 10.812412 9.574363 8.775442 2.823761 4.834708 31 C 14.439733 13.255984 12.420266 6.456283 1.161617 32 H 2.149328 2.097236 3.118932 8.959414 16.433919 33 H 2.145932 3.234888 2.137117 6.615481 14.056411 34 H 4.189417 4.154185 3.624155 5.785277 13.142558 35 H 6.671090 5.592458 6.048329 7.758901 14.277806 36 H 6.285951 4.761125 4.196300 2.555291 9.711907 37 H 9.216618 8.893113 7.691567 3.342727 7.714721 38 H 11.162608 10.565224 9.445073 4.077542 5.631362 39 H 13.433992 12.631316 11.597195 5.822901 3.484808 40 H 12.676932 11.237128 10.576186 4.846189 3.492970 41 H 10.208472 8.822085 8.128704 2.452260 5.656995 42 H 4.199546 2.481273 2.046187 4.805462 12.010207 43 H 3.986205 3.227179 2.078098 4.594962 11.868528 11 12 13 14 15 11 C 0.000000 12 C 2.082468 0.000000 13 C 3.456827 2.521920 0.000000 14 C 4.315748 3.269858 1.545401 0.000000 15 C 4.153299 3.756169 2.558659 1.569729 0.000000 16 C 4.286764 3.917622 3.574451 2.569240 1.398216 17 C 4.772082 4.909257 4.725143 3.846299 2.407289 18 C 5.188484 5.689329 5.121803 4.376462 2.806761 19 C 5.011815 5.512420 4.424981 3.831817 2.382069 20 C 4.506390 4.640766 3.163520 2.585109 1.395538 21 C 5.668121 4.656815 2.508353 1.473882 2.429486 22 C 6.836464 5.542325 3.589942 2.570303 3.617501 23 C 8.842486 7.215847 5.662893 4.743682 5.849283 24 C 9.034310 7.635013 5.708171 4.795874 5.761841 25 C 10.393904 9.059552 7.024867 6.159868 7.030250 26 C 11.507490 10.033430 8.143229 7.301100 8.248771 27 C 12.769961 11.355063 9.377342 8.556615 9.438911 28 C 13.031946 11.794242 9.640016 8.836043 9.583354 29 C 12.064159 10.982605 8.719134 7.923015 8.560772 30 C 10.722685 9.612102 7.379581 6.550947 7.232467 31 C 14.403663 13.201985 11.011516 10.229031 10.934730 32 H 1.081739 3.126022 4.443676 5.271976 4.904153 33 H 3.143476 1.080952 2.857575 3.383115 4.153467 34 H 4.407269 3.653962 3.787685 2.789099 2.176481 35 H 5.999059 6.660584 6.199466 5.457668 3.888541 36 H 5.952838 5.271855 2.923655 2.194252 2.673696 37 H 9.673351 7.938481 6.577316 5.691362 6.810518 38 H 11.482658 9.868397 8.182680 7.352079 8.395669 39 H 13.642063 12.144090 10.258743 9.449409 10.377728 40 H 12.451485 11.521499 9.172532 8.413166 8.925478 41 H 10.009487 9.060524 6.740728 5.928484 6.482905 42 H 3.729371 3.334380 1.088931 2.173499 2.835135 43 H 4.104019 2.780008 1.094485 2.148262 3.492092 16 17 18 19 20 16 C 0.000000 17 C 1.387452 0.000000 18 C 2.429639 1.399437 0.000000 19 C 2.743138 2.359318 1.369468 0.000000 20 C 2.405360 2.756686 2.406155 1.361915 0.000000 21 C 3.550552 4.693026 4.991420 4.247047 2.987592 22 C 4.494107 5.670063 6.086215 5.455780 4.282680 23 C 6.435299 7.625494 8.219167 7.754878 6.657136 24 C 6.541726 7.629765 7.992180 7.365074 6.296910 25 C 7.842433 8.841070 9.080281 8.396158 7.401386 26 C 8.975422 10.009169 10.339720 9.720705 8.719194 27 C 10.195876 11.166536 11.404236 10.744475 9.796715 28 C 10.424684 11.294209 11.360670 10.614249 9.743905 29 C 9.471543 10.277837 10.231169 9.418633 8.587275 30 C 8.147280 9.011745 9.035610 8.238764 7.340955 31 C 11.782455 12.603594 12.607227 11.843647 11.023942 32 H 4.942287 5.162733 5.428186 5.329281 5.059586 33 H 4.245123 5.379095 6.307358 6.180899 5.229827 34 H 1.083924 2.126533 3.395482 3.824984 3.402055 35 H 3.400029 2.152936 1.088836 2.171049 3.402334 36 H 3.953103 4.879577 4.867254 3.894829 2.682287 37 H 7.289484 8.482029 9.154481 8.762395 7.684585 38 H 9.029004 10.131006 10.600115 10.064080 9.022700 39 H 11.085615 12.080079 12.377256 11.757232 10.799373 40 H 9.880255 10.588464 10.400436 9.529487 8.785863 41 H 7.467324 8.264738 8.176445 7.310592 6.448353 42 H 4.054867 5.022467 5.122019 4.185709 2.931299 43 H 4.437869 5.680605 6.164096 5.477739 4.180304 21 22 23 24 25 21 C 0.000000 22 C 1.387412 0.000000 23 C 3.807344 2.435063 0.000000 24 C 3.538659 2.227174 1.393254 0.000000 25 C 4.809465 3.603338 2.547932 1.471130 0.000000 26 C 6.032809 4.735537 3.024431 2.510014 1.400539 27 C 7.226463 5.989300 4.408095 3.778925 2.422065 28 C 7.417001 6.330832 5.219831 4.270455 2.799578 29 C 6.463987 5.538188 4.962881 3.756636 2.421295 30 C 5.099622 4.153649 3.785446 2.477541 1.400984 31 C 8.795174 7.744202 6.624974 5.700400 4.229543 32 H 6.592808 7.813077 9.877362 10.023352 11.362212 33 H 4.674777 5.313357 6.674903 7.266978 8.713925 34 H 3.879400 4.603695 6.251605 6.587739 7.956046 35 H 6.013561 7.062642 9.138668 8.876495 9.898862 36 H 1.084900 2.090003 4.469538 3.876355 4.923813 37 H 4.854454 3.498311 1.081675 2.229529 2.937426 38 H 6.220065 4.854701 2.721783 2.746216 2.164448 39 H 8.166223 6.883185 5.067471 4.657343 3.406984 40 H 6.941217 6.177502 5.908135 4.625726 3.406375 41 H 4.457784 3.752528 4.051498 2.661675 2.145179 42 H 2.710623 3.915230 6.136015 5.943224 7.133887 43 H 2.788495 3.516790 5.262185 5.431566 6.745769 26 27 28 29 30 26 C 0.000000 27 C 1.385311 0.000000 28 C 2.411159 1.400740 0.000000 29 C 2.786130 2.423424 1.400861 0.000000 30 C 2.413220 2.787799 2.412125 1.385189 0.000000 31 C 3.718000 2.451535 1.429966 2.454435 3.720442 32 H 12.507963 13.753060 13.964914 12.952801 11.626499 33 H 9.575162 10.926363 11.482239 10.779925 9.408825 34 H 8.976320 10.253960 10.623558 9.782322 8.436232 35 H 11.154670 12.170154 12.069677 10.922928 9.785229 36 H 6.253382 7.319401 7.304639 6.205800 4.910451 37 H 2.895056 4.228093 5.273852 5.301582 4.309708 38 H 1.085831 2.131428 3.388033 3.871833 3.404124 39 H 2.149571 1.085163 2.155196 3.405300 3.872937 40 H 3.871387 3.405158 2.155028 1.085279 2.149092 41 H 3.391303 3.872388 3.400123 2.149978 1.084690 42 H 8.334219 9.482200 9.596231 8.576547 7.292483 43 H 7.752578 9.003123 9.367618 8.556384 7.231758 31 32 33 34 35 31 C 0.000000 32 H 15.321921 0.000000 33 H 12.901668 4.158384 0.000000 34 H 12.009514 5.139373 3.752686 0.000000 35 H 13.270494 6.092769 7.297771 4.270173 0.000000 36 H 8.619309 6.781615 5.459296 4.518316 5.833063 37 H 6.606824 10.723965 7.292288 6.997419 10.057180 38 H 4.581111 12.514460 9.305642 8.900128 11.447160 39 H 2.669479 14.644843 11.649883 11.076558 13.145048 40 H 2.673592 13.288636 11.406355 10.292023 11.031246 41 H 4.601511 10.867160 8.968071 7.869255 8.912673 42 H 10.917778 4.569757 3.840070 4.503718 6.160874 43 H 10.742047 5.131098 2.781528 4.467605 7.248395 36 37 38 39 40 36 H 0.000000 37 H 5.548484 0.000000 38 H 6.612715 2.228693 0.000000 39 H 8.323888 4.676843 2.456931 0.000000 40 H 6.525348 6.326369 4.957050 4.298828 0.000000 41 H 4.092264 4.785946 4.295903 4.957541 2.485804 42 H 2.703872 7.113654 8.502022 10.414923 8.915375 43 H 3.346273 6.096336 7.706330 9.824721 9.090482 41 42 43 41 H 0.000000 42 H 6.551379 0.000000 43 H 6.715943 1.784545 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): 0.3194645 0.0583159 0.0552599 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 2805.1721381104 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 : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.90D-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= 37002432. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 382. Iteration 1 A*A^-1 deviation from orthogonality is 2.61D-15 for 2622 2488. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 382. Iteration 1 A^-1*A deviation from orthogonality is 3.22D-15 for 3198 994. EnCoef did 1 forward-backward iterations EnCoef did 3 forward-backward iterations EnCoef did 100 forward-backward iterations Error on total polarization charges = 0.00580 SCF Done: E(RPBE1PBE) = -1753.08806041 A.U. after 20 cycles NFock= 20 Conv=0.55D-08 -V/T= 2.0069 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -89.11555 -24.80150 -24.80114 -19.27712 -14.49711 Alpha occ. eigenvalues -- -14.43737 -14.42628 -14.41182 -14.39415 -10.35425 Alpha occ. eigenvalues -- -10.34207 -10.33155 -10.32602 -10.31929 -10.31500 Alpha occ. eigenvalues -- -10.30331 -10.30280 -10.30101 -10.30050 -10.28982 Alpha occ. eigenvalues -- -10.28826 -10.28456 -10.28084 -10.27832 -10.27659 Alpha occ. eigenvalues -- -10.27495 -10.26853 -10.25905 -10.25349 -10.24001 Alpha occ. eigenvalues -- -8.08297 -6.01984 -6.01620 -6.01389 -1.26180 Alpha occ. eigenvalues -- -1.25673 -1.12133 -1.10854 -1.03317 -0.94622 Alpha occ. eigenvalues -- -0.94218 -0.91957 -0.90529 -0.87927 -0.86501 Alpha occ. eigenvalues -- -0.86371 -0.83703 -0.80473 -0.80294 -0.77881 Alpha occ. eigenvalues -- -0.77200 -0.74657 -0.69795 -0.68666 -0.66036 Alpha occ. eigenvalues -- -0.65712 -0.64273 -0.63725 -0.62657 -0.61570 Alpha occ. eigenvalues -- -0.60159 -0.59206 -0.57569 -0.56746 -0.55959 Alpha occ. eigenvalues -- -0.54914 -0.54033 -0.52636 -0.52161 -0.51405 Alpha occ. eigenvalues -- -0.50034 -0.49045 -0.48760 -0.48174 -0.47923 Alpha occ. eigenvalues -- -0.47273 -0.46511 -0.46249 -0.45582 -0.45457 Alpha occ. eigenvalues -- -0.44716 -0.44272 -0.43782 -0.43310 -0.43015 Alpha occ. eigenvalues -- -0.42411 -0.40776 -0.40466 -0.39473 -0.38995 Alpha occ. eigenvalues -- -0.38476 -0.38306 -0.37966 -0.36867 -0.35471 Alpha occ. eigenvalues -- -0.34697 -0.34127 -0.33802 -0.33028 -0.32342 Alpha occ. eigenvalues -- -0.30691 -0.29634 -0.29512 -0.28240 -0.27550 Alpha occ. 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32 33 34 35 36 1 S -0.000000 -0.000000 0.000033 -0.000071 -0.000000 0.004421 2 F 0.000000 -0.000000 -0.000000 -0.000664 0.000054 -0.000000 3 F 0.000000 0.000000 0.000000 -0.000013 -0.000007 0.017553 4 O 0.000000 0.000000 0.004238 0.007857 -0.000000 0.002710 5 H 0.000000 0.000000 -0.000158 0.000606 -0.000000 -0.000038 6 N 0.000000 -0.042130 -0.030278 0.000017 0.000000 -0.000000 7 N 0.000000 -0.049009 0.002901 -0.000054 -0.000000 -0.000008 8 N 0.000000 0.005533 -0.043454 0.000150 -0.000000 0.000033 9 N -0.000000 -0.000000 -0.000000 0.000000 -0.000000 0.000958 10 N 0.885703 0.000000 0.000000 0.000000 0.000000 -0.000000 11 C 0.000000 0.405583 0.005901 -0.000013 0.000000 -0.000000 12 C 0.000000 0.006201 0.392373 0.000744 -0.000000 -0.000005 13 C 0.000000 -0.000132 0.002248 -0.000764 0.000001 -0.001375 14 C 0.000000 0.000003 -0.000295 -0.008974 0.000012 -0.024100 15 C -0.000000 0.000003 0.000097 -0.043658 0.000512 -0.009146 16 C 0.000000 0.000005 0.000047 0.359352 0.005073 -0.000223 17 C -0.000000 0.000001 0.000000 -0.016327 -0.043194 0.000011 18 C -0.000000 0.000000 0.000000 0.006101 0.367802 -0.000017 19 C -0.000000 0.000000 0.000000 0.000114 -0.030924 0.000190 20 C 0.000000 -0.000001 -0.000005 0.003310 0.002750 -0.000213 21 C -0.000000 -0.000000 0.000037 0.000603 0.000003 0.351595 22 C 0.000000 -0.000000 -0.000000 -0.000016 -0.000000 -0.027145 23 C -0.000000 -0.000000 0.000000 -0.000000 0.000000 0.000052 24 C -0.000001 0.000000 0.000000 -0.000000 0.000000 0.000414 25 C 0.001077 0.000000 -0.000000 -0.000000 0.000000 -0.000015 26 C 0.005141 0.000000 0.000000 -0.000000 -0.000000 0.000000 27 C -0.040752 0.000000 0.000000 0.000000 -0.000000 -0.000000 28 C 0.245422 0.000000 -0.000000 -0.000000 0.000000 0.000000 29 C -0.040768 -0.000000 -0.000000 -0.000000 0.000000 0.000000 30 C 0.004712 -0.000000 -0.000000 0.000000 -0.000000 -0.000006 31 C 4.675440 0.000000 0.000000 -0.000000 0.000000 0.000000 32 H 0.000000 0.512888 -0.000106 0.000000 0.000000 -0.000000 33 H 0.000000 -0.000106 0.485951 0.000074 0.000000 -0.000001 34 H -0.000000 0.000000 0.000074 0.534534 -0.000129 -0.000027 35 H 0.000000 0.000000 0.000000 -0.000129 0.536197 0.000000 36 H 0.000000 -0.000000 -0.000001 -0.000027 0.000000 0.473842 37 H 0.000000 0.000000 0.000000 -0.000000 0.000000 0.000001 38 H -0.000201 0.000000 0.000000 0.000000 -0.000000 0.000000 39 H -0.005093 0.000000 0.000000 -0.000000 0.000000 0.000000 40 H -0.005295 0.000000 0.000000 0.000000 -0.000000 -0.000000 41 H -0.000172 -0.000000 -0.000000 0.000000 -0.000000 0.000081 42 H 0.000000 -0.000022 -0.000096 -0.000001 -0.000000 0.000526 43 H 0.000000 0.000005 0.001066 -0.000008 -0.000000 0.000117 37 38 39 40 41 42 1 S -0.027616 -0.000002 -0.000000 -0.000000 0.000097 -0.000022 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 0.012183 4 O -0.000000 0.000000 -0.000000 -0.000000 0.000000 0.002871 5 H 0.000000 0.000000 -0.000000 0.000000 -0.000000 -0.000207 6 N 0.000000 0.000000 0.000000 0.000000 0.000000 -0.000170 7 N 0.000000 -0.000000 0.000000 0.000000 -0.000000 0.004921 8 N -0.000000 0.000000 -0.000000 -0.000000 0.000000 -0.029008 9 N 0.003918 0.000018 0.000001 -0.000003 0.015910 0.000002 10 N 0.000000 -0.000000 0.000539 0.000505 -0.000000 0.000000 11 C 0.000000 0.000000 0.000000 -0.000000 0.000000 -0.000084 12 C 0.000000 0.000000 -0.000000 0.000000 0.000000 0.003841 13 C -0.000000 0.000000 -0.000000 0.000000 -0.000000 0.374996 14 C -0.000002 -0.000000 -0.000000 -0.000000 0.000000 -0.029927 15 C -0.000000 -0.000000 0.000000 0.000000 0.000000 -0.005793 16 C -0.000000 0.000000 0.000000 0.000000 0.000000 0.000066 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 -0.000010 19 C 0.000000 -0.000000 0.000000 0.000000 -0.000000 0.000085 20 C 0.000000 0.000000 -0.000000 0.000000 -0.000000 0.000995 21 C -0.000079 0.000000 0.000000 -0.000000 -0.000037 -0.000604 22 C 0.002587 -0.000003 -0.000000 0.000000 -0.000322 0.000154 23 C 0.360806 0.004291 0.000005 0.000001 0.000591 0.000000 24 C -0.006449 -0.010352 -0.000166 -0.000160 -0.011209 0.000000 25 C -0.004716 -0.035967 0.002651 0.002786 -0.037965 0.000000 26 C 0.002331 0.372986 -0.028333 0.000492 0.004337 0.000000 27 C 0.000068 -0.030806 0.379730 0.003894 0.000441 -0.000000 28 C 0.000001 0.003393 -0.037643 -0.038877 0.003371 0.000000 29 C 0.000001 0.000504 0.003822 0.380584 -0.032363 0.000000 30 C -0.000180 0.004407 0.000540 -0.027984 0.377635 -0.000000 31 C 0.000000 -0.000201 -0.005093 -0.005295 -0.000172 0.000000 32 H 0.000000 0.000000 0.000000 0.000000 -0.000000 -0.000022 33 H 0.000000 0.000000 0.000000 0.000000 -0.000000 -0.000096 34 H -0.000000 0.000000 -0.000000 0.000000 0.000000 -0.000001 35 H 0.000000 -0.000000 0.000000 -0.000000 -0.000000 -0.000000 36 H 0.000001 0.000000 0.000000 -0.000000 0.000081 0.000526 37 H 0.456112 0.002635 -0.000002 0.000000 -0.000009 0.000000 38 H 0.002635 0.541445 -0.004214 0.000015 -0.000133 0.000000 39 H -0.000002 -0.004214 0.515212 -0.000132 0.000014 0.000000 40 H 0.000000 0.000015 -0.000132 0.513860 -0.003944 0.000000 41 H -0.000009 -0.000133 0.000014 -0.003944 0.508066 0.000000 42 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.485379 43 H 0.000000 -0.000000 0.000000 -0.000000 -0.000000 -0.017383 43 1 S 0.000977 2 F -0.000000 3 F 0.000134 4 O -0.001509 5 H -0.000315 6 N 0.000112 7 N 0.002594 8 N -0.037328 9 N -0.000024 10 N 0.000000 11 C -0.000220 12 C -0.000758 13 C 0.386299 14 C -0.042130 15 C 0.006059 16 C 0.000019 17 C -0.000001 18 C 0.000000 19 C -0.000001 20 C 0.000005 21 C -0.002108 22 C 0.001034 23 C -0.000002 24 C -0.000001 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 0.001066 34 H -0.000008 35 H -0.000000 36 H 0.000117 37 H 0.000000 38 H -0.000000 39 H 0.000000 40 H -0.000000 41 H -0.000000 42 H -0.017383 43 H 0.517219 Mulliken charges: 1 1 S 0.384454 2 F -0.292937 3 F -0.301646 4 O -0.562455 5 H 0.347351 6 N -0.497956 7 N -0.273069 8 N -0.306582 9 N -0.499307 10 N -0.499702 11 C 0.190991 12 C 0.282678 13 C -0.071329 14 C 0.148519 15 C -0.021536 16 C -0.228515 17 C 0.355359 18 C -0.219424 19 C -0.127646 20 C 0.325006 21 C -0.090509 22 C 0.043954 23 C -0.373805 24 C 0.290253 25 C 0.046851 26 C -0.150768 27 C -0.114263 28 C 0.044173 29 C -0.108424 30 C -0.132985 31 C 0.274788 32 H 0.161176 33 H 0.179426 34 H 0.157258 35 H 0.161850 36 H 0.209815 37 H 0.210592 38 H 0.151985 39 H 0.173070 40 H 0.174260 41 H 0.175610 42 H 0.197296 43 H 0.186146 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 0.384454 2 F -0.292937 3 F -0.301646 4 O -0.215104 6 N -0.497956 7 N -0.273069 8 N -0.306582 9 N -0.499307 10 N -0.499702 11 C 0.352167 12 C 0.462104 13 C 0.312113 14 C 0.148519 15 C -0.021536 16 C -0.071258 17 C 0.355359 18 C -0.057574 19 C -0.127646 20 C 0.325006 21 C 0.119306 22 C 0.043954 23 C -0.163213 24 C 0.290253 25 C 0.046851 26 C 0.001217 27 C 0.058807 28 C 0.044173 29 C 0.065835 30 C 0.042625 31 C 0.274788 Electronic spatial extent (au): = 101881.6151 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0603 Y= -6.7413 Z= 3.3418 Tot= 7.5244 Quadrupole moment (field-independent basis, Debye-Ang): XX= -183.3863 YY= -274.1862 ZZ= -209.1196 XY= -7.9127 XZ= 30.0482 YZ= -43.3994 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 38.8444 YY= -51.9555 ZZ= 13.1111 XY= -7.9127 XZ= 30.0482 YZ= -43.3994 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -1152.2345 YYY= -5133.9794 ZZZ= -5303.2238 XYY= -498.2819 XXY= -1393.1323 XXZ= -1175.6845 XZZ= -18.9667 YZZ= -2379.9332 YYZ= -1978.8378 XYZ= 157.8738 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -7781.4828 YYYY= -74997.2802 ZZZZ= -109533.9720 XXXY= -8329.2723 XXXZ= -5487.2478 YYYX= -9745.3630 YYYZ= -36559.7987 ZZZX= -1736.9911 ZZZY= -51346.2435 XXYY= -12286.3426 XXZZ= -12664.0635 YYZZ= -35292.7750 XXYZ= -9132.8021 YYXZ= -1074.6758 ZZXY= -442.6353 N-N= 2.805172138110D+03 E-N=-9.715223856989D+03 KE= 1.740997490070D+03 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 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 -0.000737756 0.000936856 0.002232254 2 9 -0.000803977 -0.001238804 -0.001311672 3 9 0.001486182 0.001142676 0.001296299 4 8 -0.003297717 0.001024362 -0.000162451 5 1 0.003217226 -0.000241319 -0.000190844 6 7 0.000150359 0.000831165 -0.001156594 7 7 0.000032981 -0.001171777 0.000013158 8 7 -0.000274154 -0.001059743 -0.001058320 9 7 -0.000186540 0.000282116 0.000950010 10 7 -0.000104531 0.000153288 0.000372047 11 6 0.000507215 0.001107106 -0.002292853 12 6 -0.000672938 -0.000112733 0.003253784 13 6 0.000716665 0.000418071 0.002054167 14 6 -0.000641004 -0.002633768 -0.000446413 15 6 0.000896435 0.000421418 0.001008415 16 6 0.000350511 -0.000891539 -0.000832038 17 6 0.000628847 0.001685680 0.001620190 18 6 -0.000786362 -0.002437314 -0.000223904 19 6 0.001311435 0.005623986 0.000980685 20 6 -0.002949257 -0.003884448 -0.002745420 21 6 0.000068587 0.000285535 0.000589781 22 6 0.000220564 -0.001503238 -0.001041517 23 6 0.000800130 -0.001663963 -0.002205696 24 6 0.000041038 0.002054972 -0.000414944 25 6 -0.000198877 0.000261496 0.000441891 26 6 0.000207779 -0.001149493 -0.000184327 27 6 -0.000166073 -0.000527478 0.000924923 28 6 0.000234263 -0.000392902 -0.000784658 29 6 -0.000162916 0.001332637 0.000143284 30 6 0.000017878 0.000266686 -0.000153396 31 6 0.000182070 -0.000212698 -0.000656472 32 1 -0.000012631 -0.000003677 0.000130971 33 1 0.000046935 0.000479474 0.000123887 34 1 -0.000211089 0.000231832 0.000585676 35 1 0.000195004 -0.000068870 -0.000110133 36 1 0.000218449 0.000088741 -0.000093060 37 1 0.000163964 0.000078031 -0.000293215 38 1 -0.000163186 0.000477979 0.000252788 39 1 0.000110040 0.000006560 -0.000482332 40 1 0.000109555 -0.000298529 -0.000300329 41 1 -0.000150914 0.000076051 0.000446270 42 1 -0.000089791 -0.000271973 0.000173566 43 1 -0.000304399 0.000497545 -0.000453458 ------------------------------------------------------------------- Cartesian Forces: Max 0.005623986 RMS 0.001187763 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003433688 RMS 0.000634719 Search for a local minimum. Step number 1 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00230 0.00230 0.01111 0.01148 0.01196 Eigenvalues --- 0.01363 0.01539 0.01552 0.01558 0.01692 Eigenvalues --- 0.01692 0.01727 0.01794 0.01834 0.01957 Eigenvalues --- 0.02045 0.02078 0.02078 0.02140 0.02141 Eigenvalues --- 0.02147 0.02167 0.02181 0.02182 0.02200 Eigenvalues --- 0.02213 0.02213 0.02215 0.02255 0.02261 Eigenvalues --- 0.02273 0.02321 0.02323 0.02463 0.02472 Eigenvalues --- 0.02523 0.02557 0.04319 0.05512 0.05735 Eigenvalues --- 0.06735 0.07718 0.09454 0.12832 0.15941 Eigenvalues --- 0.15958 0.15998 0.15999 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16903 0.17789 0.22000 0.22001 0.22061 Eigenvalues --- 0.22967 0.23133 0.23320 0.23478 0.23663 Eigenvalues --- 0.23972 0.24000 0.24927 0.24941 0.24965 Eigenvalues --- 0.24978 0.24980 0.24985 0.24994 0.24998 Eigenvalues --- 0.25000 0.25000 0.26040 0.27793 0.28046 Eigenvalues --- 0.34299 0.34936 0.34947 0.35131 0.35280 Eigenvalues --- 0.35299 0.35364 0.35378 0.35409 0.35434 Eigenvalues --- 0.35524 0.35605 0.35785 0.35793 0.35880 Eigenvalues --- 0.39932 0.40994 0.41717 0.42426 0.42525 Eigenvalues --- 0.43758 0.44014 0.44678 0.45478 0.45505 Eigenvalues --- 0.46031 0.46720 0.46871 0.46910 0.47772 Eigenvalues --- 0.48155 0.49975 0.51718 0.51871 0.53459 Eigenvalues --- 0.53695 0.54100 0.54105 0.56115 0.57560 Eigenvalues --- 0.58709 0.62238 1.26741 RFO step: Lambda=-3.64377294D-04 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02659728 RMS(Int)= 0.00028486 Iteration 2 RMS(Cart)= 0.00044678 RMS(Int)= 0.00000560 Iteration 3 RMS(Cart)= 0.00000011 RMS(Int)= 0.00000560 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.35590 -0.00082 0.00000 -0.00294 -0.00294 3.35296 R2 3.21010 -0.00235 0.00000 -0.00659 -0.00660 3.20350 R3 2.52925 0.00193 0.00000 0.00336 0.00336 2.53261 R4 2.56311 0.00228 0.00000 0.00424 0.00424 2.56735 R5 1.83227 -0.00313 0.00000 -0.00585 -0.00585 1.82642 R6 2.66746 -0.00074 0.00000 -0.00168 -0.00168 2.66578 R7 2.56706 0.00021 0.00000 0.00064 0.00064 2.56770 R8 2.48652 0.00244 0.00000 0.00396 0.00396 2.49048 R9 2.55225 0.00060 0.00000 0.00087 0.00087 2.55312 R10 2.49260 0.00031 0.00000 0.00055 0.00055 2.49315 R11 2.55000 -0.00161 0.00000 -0.00309 -0.00309 2.54691 R12 2.71645 0.00087 0.00000 0.00218 0.00218 2.71863 R13 2.52493 0.00063 0.00000 0.00114 0.00114 2.52606 R14 2.54130 -0.00090 0.00000 -0.00155 -0.00155 2.53975 R15 2.19514 0.00042 0.00000 0.00033 0.00033 2.19547 R16 2.04419 -0.00012 0.00000 -0.00033 -0.00033 2.04386 R17 2.04270 -0.00035 0.00000 -0.00098 -0.00098 2.04173 R18 2.92038 0.00002 0.00000 0.00008 0.00008 2.92046 R19 2.05778 -0.00026 0.00000 -0.00074 -0.00074 2.05704 R20 2.06828 -0.00073 0.00000 -0.00212 -0.00212 2.06615 R21 2.96636 0.00005 0.00000 0.00019 0.00019 2.96655 R22 2.78523 -0.00016 0.00000 -0.00044 -0.00044 2.78479 R23 2.64224 -0.00043 0.00000 -0.00109 -0.00109 2.64116 R24 2.63719 0.00011 0.00000 0.00024 0.00023 2.63742 R25 2.62190 -0.00010 0.00000 -0.00035 -0.00035 2.62155 R26 2.04832 -0.00026 0.00000 -0.00074 -0.00074 2.04758 R27 2.64455 0.00029 0.00000 0.00064 0.00064 2.64519 R28 2.58792 0.00227 0.00000 0.00457 0.00458 2.59250 R29 2.05760 -0.00010 0.00000 -0.00029 -0.00029 2.05731 R30 2.57365 0.00086 0.00000 0.00176 0.00177 2.57541 R31 2.62183 -0.00076 0.00000 -0.00160 -0.00160 2.62023 R32 2.05016 0.00008 0.00000 0.00022 0.00022 2.05039 R33 2.63287 0.00150 0.00000 0.00320 0.00320 2.63607 R34 2.04407 -0.00025 0.00000 -0.00071 -0.00071 2.04336 R35 2.78003 0.00004 0.00000 0.00011 0.00011 2.78014 R36 2.64663 0.00031 0.00000 0.00068 0.00068 2.64731 R37 2.64748 0.00045 0.00000 0.00098 0.00098 2.64846 R38 2.61786 -0.00029 0.00000 -0.00059 -0.00059 2.61727 R39 2.05192 -0.00052 0.00000 -0.00148 -0.00148 2.05044 R40 2.64701 0.00031 0.00000 0.00069 0.00069 2.64771 R41 2.05066 -0.00039 0.00000 -0.00110 -0.00110 2.04956 R42 2.64724 0.00026 0.00000 0.00057 0.00057 2.64781 R43 2.70224 -0.00030 0.00000 -0.00072 -0.00072 2.70152 R44 2.61763 -0.00045 0.00000 -0.00094 -0.00094 2.61669 R45 2.05088 -0.00035 0.00000 -0.00099 -0.00099 2.04989 R46 2.04977 -0.00032 0.00000 -0.00089 -0.00089 2.04888 A1 1.55260 0.00020 0.00000 0.00047 0.00047 1.55307 A2 1.88778 0.00144 0.00000 0.00896 0.00896 1.89674 A3 1.78502 0.00070 0.00000 0.00400 0.00400 1.78902 A4 1.78229 0.00127 0.00000 0.00475 0.00475 1.78703 A5 1.91464 -0.00003 0.00000 -0.00067 -0.00068 1.91396 A6 2.10542 0.00081 0.00000 0.00357 0.00357 2.10899 A7 2.26193 -0.00078 0.00000 -0.00280 -0.00280 2.25913 A8 1.96088 -0.00063 0.00000 -0.00219 -0.00219 1.95870 A9 2.01551 -0.00153 0.00000 -0.00622 -0.00622 2.00929 A10 2.14816 0.00082 0.00000 0.00346 0.00346 2.15162 A11 2.11949 0.00071 0.00000 0.00277 0.00277 2.12226 A12 1.92729 -0.00041 0.00000 -0.00184 -0.00184 1.92544 A13 2.21361 0.00056 0.00000 0.00312 0.00312 2.21673 A14 2.14229 -0.00015 0.00000 -0.00127 -0.00127 2.14102 A15 1.96450 -0.00080 0.00000 -0.00365 -0.00365 1.96085 A16 1.87400 0.00042 0.00000 0.00310 0.00310 1.87710 A17 1.91244 0.00014 0.00000 -0.00026 -0.00027 1.91217 A18 1.91953 0.00012 0.00000 0.00057 0.00058 1.92010 A19 1.87984 0.00028 0.00000 0.00081 0.00081 1.88065 A20 1.91348 -0.00017 0.00000 -0.00057 -0.00057 1.91290 A21 1.83540 0.00003 0.00000 0.00156 0.00158 1.83698 A22 1.94216 0.00003 0.00000 0.00322 0.00322 1.94538 A23 1.95232 0.00064 0.00000 0.00681 0.00682 1.95913 A24 1.92756 0.00016 0.00000 -0.00174 -0.00177 1.92579 A25 1.96063 -0.00072 0.00000 -0.00706 -0.00708 1.95355 A26 1.84794 -0.00013 0.00000 -0.00275 -0.00278 1.84516 A27 2.09101 -0.00005 0.00000 0.00001 0.00001 2.09102 A28 2.11577 0.00022 0.00000 0.00109 0.00109 2.11686 A29 2.07438 -0.00017 0.00000 -0.00108 -0.00108 2.07330 A30 2.08699 -0.00055 0.00000 -0.00309 -0.00310 2.08388 A31 2.12966 -0.00002 0.00000 0.00003 0.00001 2.12967 A32 2.06332 0.00059 0.00000 0.00389 0.00387 2.06719 A33 2.07167 -0.00066 0.00000 -0.00225 -0.00226 2.06941 A34 2.09142 0.00003 0.00000 0.00050 0.00049 2.09192 A35 2.11776 0.00064 0.00000 0.00228 0.00228 2.12004 A36 2.03981 0.00113 0.00000 0.00541 0.00541 2.04522 A37 2.08208 -0.00059 0.00000 -0.00259 -0.00261 2.07947 A38 2.15807 -0.00052 0.00000 -0.00212 -0.00214 2.15593 A39 2.15564 -0.00343 0.00000 -0.01316 -0.01315 2.14249 A40 2.07592 -0.00119 0.00000 -0.00480 -0.00480 2.07111 A41 2.12044 -0.00121 0.00000 -0.00488 -0.00489 2.11555 A42 2.08570 0.00240 0.00000 0.00974 0.00974 2.09544 A43 2.23133 0.00035 0.00000 0.00163 0.00163 2.23295 A44 2.04679 -0.00034 0.00000 -0.00179 -0.00179 2.04500 A45 2.00491 -0.00001 0.00000 0.00027 0.00027 2.00517 A46 1.96493 0.00035 0.00000 0.00139 0.00138 1.96631 A47 2.18869 0.00033 0.00000 0.00120 0.00120 2.18988 A48 2.12854 -0.00068 0.00000 -0.00283 -0.00283 2.12571 A49 1.94459 0.00017 0.00000 0.00061 0.00060 1.94519 A50 2.10284 -0.00031 0.00000 -0.00173 -0.00173 2.10111 A51 2.23569 0.00014 0.00000 0.00108 0.00108 2.23677 A52 2.00168 -0.00009 0.00000 -0.00024 -0.00025 2.00143 A53 2.08921 0.00050 0.00000 0.00195 0.00196 2.09117 A54 2.19222 -0.00041 0.00000 -0.00168 -0.00168 2.19054 A55 2.12666 -0.00070 0.00000 -0.00283 -0.00283 2.12383 A56 2.08050 0.00018 0.00000 0.00069 0.00069 2.08119 A57 2.07602 0.00051 0.00000 0.00215 0.00215 2.07817 A58 2.10802 -0.00033 0.00000 -0.00136 -0.00136 2.10666 A59 2.10336 0.00038 0.00000 0.00203 0.00203 2.10539 A60 2.07176 -0.00005 0.00000 -0.00066 -0.00066 2.07110 A61 2.09204 -0.00037 0.00000 -0.00152 -0.00152 2.09051 A62 2.10237 -0.00013 0.00000 -0.00120 -0.00120 2.10117 A63 2.08878 0.00050 0.00000 0.00272 0.00272 2.09150 A64 2.09036 0.00085 0.00000 0.00350 0.00351 2.09386 A65 2.09443 -0.00035 0.00000 -0.00145 -0.00145 2.09299 A66 2.09839 -0.00050 0.00000 -0.00206 -0.00206 2.09633 A67 2.09342 -0.00058 0.00000 -0.00253 -0.00253 2.09089 A68 2.08817 0.00056 0.00000 0.00295 0.00295 2.09112 A69 2.10159 0.00002 0.00000 -0.00042 -0.00042 2.10118 A70 2.10650 -0.00007 0.00000 -0.00023 -0.00023 2.10626 A71 2.07281 0.00040 0.00000 0.00239 0.00239 2.07521 A72 2.10387 -0.00033 0.00000 -0.00216 -0.00216 2.10172 A73 3.13994 0.00002 0.00000 0.00137 0.00137 3.14130 A74 3.14127 0.00000 0.00000 0.00023 0.00023 3.14150 D1 -0.00311 -0.00008 0.00000 -0.00534 -0.00534 -0.00845 D2 3.09033 -0.00020 0.00000 -0.01098 -0.01099 3.07934 D3 -0.00454 0.00010 0.00000 0.00671 0.00670 0.00216 D4 3.12615 0.00006 0.00000 0.00313 0.00313 3.12928 D5 -2.90331 -0.00014 0.00000 0.00508 0.00508 -2.89823 D6 -0.81603 0.00009 0.00000 0.00564 0.00563 -0.81040 D7 1.24700 0.00036 0.00000 0.00879 0.00879 1.25579 D8 0.00335 -0.00004 0.00000 -0.00141 -0.00141 0.00194 D9 3.13754 -0.00002 0.00000 -0.00067 -0.00067 3.13687 D10 -0.00673 0.00002 0.00000 0.00109 0.00109 -0.00564 D11 3.13296 0.00007 0.00000 0.00266 0.00266 3.13562 D12 -0.00553 -0.00002 0.00000 -0.00035 -0.00035 -0.00588 D13 -3.09932 -0.00002 0.00000 -0.00218 -0.00219 -3.10151 D14 0.00134 0.00003 0.00000 0.00111 0.00110 0.00244 D15 -3.13298 0.00001 0.00000 0.00037 0.00038 -3.13261 D16 0.00817 -0.00001 0.00000 -0.00053 -0.00053 0.00764 D17 -3.13162 -0.00006 0.00000 -0.00203 -0.00203 -3.13365 D18 3.09637 0.00005 0.00000 0.00175 0.00175 3.09812 D19 -0.04342 0.00001 0.00000 0.00025 0.00025 -0.04316 D20 1.77852 0.00003 0.00000 0.00283 0.00282 1.78134 D21 -0.33638 0.00009 0.00000 0.00227 0.00227 -0.33411 D22 -2.41344 -0.00003 0.00000 0.00131 0.00131 -2.41213 D23 -1.30465 -0.00001 0.00000 0.00046 0.00046 -1.30419 D24 2.86363 0.00005 0.00000 -0.00009 -0.00009 2.86354 D25 0.78657 -0.00007 0.00000 -0.00106 -0.00106 0.78552 D26 0.01020 0.00003 0.00000 0.00237 0.00237 0.01257 D27 -3.08513 0.00011 0.00000 0.00767 0.00766 -3.07747 D28 -0.01407 0.00006 0.00000 0.00293 0.00293 -0.01114 D29 3.14031 0.00003 0.00000 0.00023 0.00022 3.14053 D30 1.14997 -0.00018 0.00000 -0.01151 -0.01151 1.13847 D31 -0.94699 -0.00032 0.00000 -0.01534 -0.01533 -0.96232 D32 -3.00573 0.00020 0.00000 -0.00621 -0.00621 -3.01194 D33 -3.04452 -0.00009 0.00000 -0.00958 -0.00958 -3.05410 D34 1.14170 -0.00022 0.00000 -0.01341 -0.01341 1.12829 D35 -0.91704 0.00030 0.00000 -0.00429 -0.00429 -0.92133 D36 -0.96003 -0.00005 0.00000 -0.00946 -0.00946 -0.96949 D37 -3.05700 -0.00019 0.00000 -0.01329 -0.01329 -3.07028 D38 1.16745 0.00033 0.00000 -0.00416 -0.00417 1.16328 D39 -0.06868 0.00031 0.00000 0.04800 0.04800 -0.02068 D40 -3.14106 0.00031 0.00000 0.04772 0.04772 -3.09334 D41 1.96292 0.00046 0.00000 0.05081 0.05081 2.01373 D42 -1.10946 0.00046 0.00000 0.05053 0.05053 -1.05893 D43 -2.19360 -0.00040 0.00000 0.03959 0.03960 -2.15400 D44 1.01720 -0.00041 0.00000 0.03932 0.03932 1.05652 D45 0.10867 -0.00004 0.00000 0.00367 0.00366 0.11233 D46 -3.01261 -0.00016 0.00000 -0.00409 -0.00409 -3.01670 D47 -1.95082 -0.00002 0.00000 0.00181 0.00182 -1.94900 D48 1.21108 -0.00014 0.00000 -0.00595 -0.00593 1.20515 D49 2.22706 0.00028 0.00000 0.00977 0.00976 2.23682 D50 -0.89422 0.00016 0.00000 0.00201 0.00201 -0.89222 D51 -3.10014 -0.00004 0.00000 -0.00297 -0.00297 -3.10311 D52 -0.04625 0.00022 0.00000 0.00856 0.00855 -0.03770 D53 -0.02612 -0.00002 0.00000 -0.00262 -0.00262 -0.02874 D54 3.02777 0.00024 0.00000 0.00891 0.00890 3.03668 D55 0.06673 0.00001 0.00000 -0.00039 -0.00039 0.06634 D56 -3.12513 0.00005 0.00000 0.00071 0.00070 -3.12443 D57 -3.00631 -0.00001 0.00000 -0.00070 -0.00070 -3.00701 D58 0.08502 0.00004 0.00000 0.00039 0.00039 0.08541 D59 -3.13816 -0.00012 0.00000 -0.00533 -0.00532 3.13971 D60 -0.06996 0.00010 0.00000 0.00322 0.00323 -0.06674 D61 0.08781 -0.00034 0.00000 -0.01624 -0.01625 0.07156 D62 -3.12718 -0.00012 0.00000 -0.00769 -0.00770 -3.13488 D63 -3.11205 0.00021 0.00000 0.00805 0.00806 -3.10399 D64 0.11259 -0.00002 0.00000 -0.00079 -0.00078 0.11181 D65 0.10376 0.00002 0.00000 -0.00049 -0.00048 0.10328 D66 -2.95479 -0.00021 0.00000 -0.00932 -0.00932 -2.96411 D67 -0.04353 -0.00005 0.00000 -0.00212 -0.00212 -0.04565 D68 3.01105 0.00018 0.00000 0.00714 0.00714 3.01820 D69 3.03964 0.00011 0.00000 0.00342 0.00341 3.04305 D70 -0.05037 0.00006 0.00000 0.00228 0.00228 -0.04810 D71 0.08143 0.00003 0.00000 0.00074 0.00073 0.08216 D72 -3.11257 -0.00008 0.00000 -0.00528 -0.00528 -3.11785 D73 -3.08006 0.00015 0.00000 0.00832 0.00832 -3.07174 D74 0.00913 0.00004 0.00000 0.00230 0.00230 0.01143 D75 0.01157 -0.00011 0.00000 -0.00704 -0.00704 0.00453 D76 3.13950 -0.00007 0.00000 -0.00412 -0.00412 3.13538 D77 -3.11809 -0.00006 0.00000 -0.00310 -0.00309 -3.12118 D78 0.00984 -0.00001 0.00000 -0.00018 -0.00018 0.00966 D79 -3.04800 0.00001 0.00000 0.00028 0.00028 -3.04772 D80 0.09275 0.00001 0.00000 0.00032 0.00032 0.09307 D81 0.10789 -0.00004 0.00000 -0.00276 -0.00276 0.10513 D82 -3.03455 -0.00003 0.00000 -0.00272 -0.00272 -3.03727 D83 -3.13788 -0.00001 0.00000 -0.00039 -0.00039 -3.13827 D84 0.01307 -0.00003 0.00000 -0.00121 -0.00122 0.01185 D85 0.00456 -0.00001 0.00000 -0.00043 -0.00043 0.00413 D86 -3.12768 -0.00003 0.00000 -0.00126 -0.00126 -3.12894 D87 3.13804 0.00002 0.00000 0.00069 0.00069 3.13874 D88 -0.00299 0.00002 0.00000 0.00082 0.00082 -0.00217 D89 -0.00437 0.00002 0.00000 0.00073 0.00073 -0.00364 D90 3.13778 0.00002 0.00000 0.00086 0.00086 3.13864 D91 -0.00149 -0.00000 0.00000 -0.00014 -0.00014 -0.00163 D92 -3.13986 -0.00001 0.00000 -0.00031 -0.00031 -3.14016 D93 3.13092 0.00002 0.00000 0.00068 0.00068 3.13160 D94 -0.00745 0.00001 0.00000 0.00052 0.00052 -0.00693 D95 -0.00183 0.00001 0.00000 0.00043 0.00043 -0.00140 D96 3.14152 0.00000 0.00000 0.00010 0.00010 -3.14156 D97 3.13657 0.00001 0.00000 0.00059 0.00059 3.13715 D98 -0.00327 0.00001 0.00000 0.00026 0.00026 -0.00301 D99 0.00201 -0.00000 0.00000 -0.00013 -0.00013 0.00188 D100 -3.14033 -0.00001 0.00000 -0.00033 -0.00033 -3.14066 D101 -3.14134 0.00000 0.00000 0.00020 0.00020 -3.14114 D102 -0.00050 -0.00000 0.00000 -0.00000 -0.00000 -0.00050 D103 0.00112 -0.00001 0.00000 -0.00046 -0.00046 0.00066 D104 -3.14105 -0.00001 0.00000 -0.00058 -0.00058 3.14156 D105 -3.13972 -0.00001 0.00000 -0.00026 -0.00026 -3.13998 D106 0.00130 -0.00001 0.00000 -0.00038 -0.00038 0.00092 Item Value Threshold Converged? Maximum Force 0.003434 0.000002 NO RMS Force 0.000635 0.000001 NO Maximum Displacement 0.138734 0.000006 NO RMS Displacement 0.026676 0.000004 NO Predicted change in Energy=-1.851155D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.194295 5.339277 7.727009 2 9 0 -0.363457 7.426728 1.500565 3 9 0 3.039230 10.156909 4.756221 4 8 0 2.729129 5.925380 5.038258 5 1 0 1.778758 5.751460 5.012360 6 7 0 5.128742 6.102396 1.603677 7 7 0 4.907604 8.155068 2.523843 8 7 0 4.747549 7.194797 3.460646 9 7 0 1.882149 7.709302 8.750832 10 7 0 -0.120578 9.171235 15.934750 11 6 0 5.134935 7.450260 1.431981 12 6 0 4.877377 5.979975 2.891583 13 6 0 4.425972 7.537392 4.820386 14 6 0 2.930851 7.317547 5.143920 15 6 0 2.030996 8.107023 4.128366 16 6 0 1.191438 7.409061 3.255791 17 6 0 0.434270 8.112834 2.330638 18 6 0 0.431068 9.512314 2.302109 19 6 0 1.301541 10.158289 3.142987 20 6 0 2.108838 9.496209 4.018933 21 6 0 2.574711 7.833338 6.477623 22 6 0 2.208183 7.109108 7.601776 23 6 0 1.754820 5.488231 9.357483 24 6 0 1.635994 6.826241 9.733628 25 6 0 1.262533 7.307469 11.072784 26 6 0 1.105681 6.429369 12.152991 27 6 0 0.749724 6.904211 13.404409 28 6 0 0.545568 8.277128 13.595510 29 6 0 0.703436 9.164263 12.522514 30 6 0 1.058963 8.679253 11.275221 31 6 0 0.178119 8.770559 14.885943 32 1 0 5.317565 7.926177 0.478080 33 1 0 4.780745 5.060609 3.450840 34 1 0 1.162297 6.326232 3.229729 35 1 0 -0.296935 10.028257 1.678375 36 1 0 2.585020 8.910025 6.611418 37 1 0 1.590351 4.607115 9.962293 38 1 0 1.268467 5.363967 12.027504 39 1 0 0.630967 6.219944 14.237473 40 1 0 0.545586 10.226794 12.673538 41 1 0 1.183800 9.356684 10.437944 42 1 0 4.688775 8.583615 4.966213 43 1 0 5.009928 6.913954 5.502850 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.047563 0.000000 3 F 5.722681 5.443480 0.000000 4 O 2.803382 4.932890 4.252240 0.000000 5 H 2.777028 4.441656 4.589376 0.966501 0.000000 6 N 6.832901 5.650552 5.544698 4.193545 4.792147 7 N 6.508738 5.418640 3.532945 4.004940 4.664732 8 N 5.306969 5.478877 3.656635 2.859073 3.647569 9 N 2.600513 7.595325 4.825612 4.205111 4.221375 10 N 9.349307 14.541251 11.658277 11.721346 11.601764 11 C 7.261612 5.498871 4.771636 4.595476 5.193165 12 C 5.566936 5.611984 4.929751 3.037460 3.761828 13 C 4.273237 5.828558 2.964632 2.350601 3.199085 14 C 3.335928 4.913087 2.867758 1.410668 1.948654 15 C 4.542831 3.619606 2.369129 2.464723 2.528585 16 C 5.028073 2.344958 3.635423 2.782623 2.485582 17 C 6.317525 1.340199 4.104572 4.169237 3.817770 18 C 7.067726 2.371374 3.638774 5.062973 4.827603 19 C 6.710674 3.595997 2.371094 4.852585 4.810658 20 C 5.571105 4.091110 1.358582 3.764918 3.888315 21 C 2.815319 5.793899 2.928820 2.394978 2.667349 22 C 1.774310 6.628649 4.251695 2.871275 2.955111 23 C 1.695220 8.365168 6.679662 4.449279 4.353155 24 C 2.559156 8.493628 6.151178 4.904385 4.844162 25 C 3.992013 9.710069 7.153665 6.362121 6.278247 26 C 4.686438 10.799411 8.505608 7.314986 7.204249 27 C 6.063718 11.967193 9.519088 8.652667 8.533125 28 C 6.766725 12.158832 9.374697 9.139214 9.031623 29 C 6.312689 11.208954 8.170470 8.402850 8.319011 30 C 5.003422 9.956706 6.971534 7.019472 6.950792 31 C 8.190787 13.463563 10.616929 10.563124 10.448188 32 H 8.306254 5.793871 5.335680 5.612345 6.149166 33 H 5.005298 5.988732 5.541586 2.734383 3.453628 34 H 4.718541 2.555196 4.530689 2.426195 1.971842 35 H 8.048524 2.608447 4.540890 6.105692 5.806457 36 H 3.761309 6.083955 2.280961 3.376937 3.630919 37 H 2.428436 9.130631 7.746138 5.223099 5.083980 38 H 4.399093 10.850557 8.887038 7.162282 7.044344 39 H 6.753199 12.832538 10.544835 9.440053 9.308040 40 H 7.146622 11.554309 8.301027 9.031474 8.957844 41 H 4.950740 9.273374 6.030336 6.581679 6.541297 42 H 4.936613 6.234914 2.289181 3.303273 4.060963 43 H 3.918454 6.719710 3.867540 2.528867 3.468780 6 7 8 9 10 6 N 0.000000 7 N 2.260326 0.000000 8 N 2.187917 1.351051 0.000000 9 N 8.012761 6.937397 6.038320 0.000000 10 N 15.567684 14.358538 13.535444 7.599792 0.000000 11 C 1.358770 1.319318 2.081060 8.013321 15.521356 12 C 1.317905 2.206168 1.347768 6.803878 14.327871 13 C 3.591701 2.426438 1.438637 4.684976 12.118979 14 C 4.340580 3.387299 2.479692 3.776647 11.366151 15 C 4.470862 3.294187 2.942391 4.641932 12.047926 16 C 4.465335 3.860332 3.568445 5.546413 12.867891 17 C 5.158332 4.477703 4.552371 6.593791 13.656498 18 C 5.846665 4.683018 5.034392 6.851461 13.648060 19 C 5.785085 4.171321 4.556112 6.146753 12.908365 20 C 5.145022 3.444857 3.545557 5.063131 12.126936 21 C 5.768413 4.601986 3.772414 2.379602 9.924303 22 C 6.746875 5.845195 4.858465 1.336736 8.894603 23 C 8.478329 7.984404 6.829458 2.305948 7.768016 24 C 8.878026 8.028089 7.011983 1.343978 6.858459 25 C 10.298726 9.332168 8.372734 2.436566 5.387516 26 C 11.295130 10.495387 9.455472 3.716964 4.829414 27 C 12.612533 11.714919 10.721263 4.856577 3.507057 28 C 13.020715 11.900591 11.024680 5.057646 2.591374 29 C 12.172895 10.893434 10.116872 4.210921 3.510328 30 C 10.804724 9.574624 8.767946 2.826832 4.831622 31 C 14.423812 13.250221 12.405649 6.455197 1.161791 32 H 2.151464 2.098954 3.123385 8.960332 16.432657 33 H 2.149054 3.232815 2.134468 6.596010 14.027409 34 H 4.292649 4.227321 3.696181 5.737042 13.082712 35 H 6.697457 5.595612 6.054073 7.755360 14.283200 36 H 6.279393 4.761578 4.188783 2.552029 9.711488 37 H 9.199051 8.883844 7.676941 3.343105 7.709002 38 H 11.140160 10.552400 9.425869 4.076001 5.629504 39 H 13.411063 12.619170 11.577417 5.821243 3.486501 40 H 12.671141 11.239909 10.570094 4.848896 3.491916 41 H 10.207704 8.828566 8.127531 2.459249 5.652492 42 H 4.201984 2.489319 2.049147 4.792172 11.990995 43 H 3.984507 3.228826 2.078056 4.578752 11.842379 11 12 13 14 15 11 C 0.000000 12 C 2.087705 0.000000 13 C 3.462876 2.519840 0.000000 14 C 4.319039 3.263599 1.545442 0.000000 15 C 4.163685 3.762425 2.557201 1.569829 0.000000 16 C 4.345015 3.970023 3.595363 2.568845 1.397640 17 C 4.831443 4.960336 4.739584 3.844471 2.404453 18 C 5.209181 5.709165 5.118720 4.375136 2.805322 19 C 4.995586 5.505280 4.409630 3.837734 2.389722 20 C 4.476103 4.615152 3.138216 2.586092 1.395663 21 C 5.670979 4.647247 2.502236 1.473648 2.426837 22 C 6.837297 5.530411 3.583035 2.570360 3.618260 23 C 8.836760 7.197225 5.649723 4.741683 5.854743 24 C 9.030467 7.618156 5.694704 4.794106 5.763279 25 C 10.390427 9.042200 7.010898 6.159125 7.032408 26 C 11.498573 10.010061 8.125217 7.297067 8.250172 27 C 12.761947 11.331868 9.359550 8.553586 9.441048 28 C 13.026798 11.773510 9.623282 8.834011 9.584480 29 C 12.065485 10.968879 8.707856 7.925616 8.563988 30 C 10.724429 9.599572 7.369227 6.553706 7.235319 31 C 14.398692 13.180859 10.994562 10.227208 10.936128 32 H 1.081562 3.131528 4.449912 5.276069 4.915163 33 H 3.148281 1.080435 2.852362 3.373780 4.159422 34 H 4.503021 3.746472 3.827358 2.788300 2.175639 35 H 6.017640 6.680865 6.195360 5.456790 3.887526 36 H 5.954793 5.260919 2.912219 2.192974 2.667828 37 H 9.665081 7.917337 6.562505 5.688594 6.817494 38 H 11.470280 9.842192 8.163098 7.346001 8.396558 39 H 13.630115 12.116881 10.238128 9.443882 10.378593 40 H 12.455677 11.510279 9.163094 8.417147 8.928597 41 H 10.017649 9.054956 6.736354 5.936072 6.487694 42 H 3.738229 3.334457 1.088537 2.173661 2.827174 43 H 4.107947 2.776437 1.093361 2.148087 3.490939 16 17 18 19 20 16 C 0.000000 17 C 1.387266 0.000000 18 C 2.431326 1.399775 0.000000 19 C 2.753744 2.365577 1.371890 0.000000 20 C 2.404204 2.751045 2.400554 1.362850 0.000000 21 C 3.531806 4.675157 4.984885 4.259831 3.004552 22 C 4.473402 5.651471 6.084407 5.477253 4.306377 23 C 6.421653 7.616360 8.229451 7.786840 6.685008 24 C 6.519178 7.609449 7.993391 7.392628 6.325349 25 C 7.817976 8.818149 9.081708 8.426766 7.433951 26 C 8.951386 9.988166 10.344058 9.753122 8.750699 27 C 10.170763 11.143998 11.408979 10.779161 9.831216 28 C 10.396176 11.266620 11.361325 10.647324 9.779611 29 C 9.444100 10.249502 10.229956 9.450997 8.625325 30 C 8.120480 8.984244 9.033548 8.269198 7.377220 31 C 11.753336 12.575130 12.608214 11.877916 11.061019 32 H 5.000802 5.226220 5.451676 5.311544 5.029769 33 H 4.293763 5.427962 6.329056 6.179480 5.209258 34 H 1.083535 2.128458 3.397984 3.835567 3.401109 35 H 3.400542 2.151500 1.088682 2.171894 3.398387 36 H 3.931310 4.856575 4.855143 3.903268 2.700248 37 H 7.279230 8.477544 9.169696 8.797834 7.713339 38 H 9.007291 10.113425 10.606287 10.095606 9.050904 39 H 11.060084 12.057962 12.382753 11.791855 10.832201 40 H 9.851431 10.557311 10.396641 9.560731 8.824948 41 H 7.441546 8.236344 8.172064 7.339811 6.486822 42 H 4.066508 5.026798 5.107641 4.156573 2.895900 43 H 4.458170 5.695339 6.161346 5.463222 4.157689 21 22 23 24 25 21 C 0.000000 22 C 1.386568 0.000000 23 C 3.803333 2.432137 0.000000 24 C 3.535110 2.225356 1.394947 0.000000 25 C 4.807687 3.602985 2.548378 1.471188 0.000000 26 C 6.028183 4.731926 3.020263 2.508398 1.400896 27 C 7.223173 5.986622 4.403729 3.777061 2.421170 28 C 7.414762 6.328777 5.215468 4.267111 2.796145 29 C 6.466354 5.540902 4.963470 3.756846 2.421155 30 C 5.101962 4.156954 3.787421 2.478534 1.401504 31 C 8.793286 7.742136 6.619934 5.696676 4.225727 32 H 6.597453 7.815555 9.873224 10.021427 11.361067 33 H 4.660045 5.295723 6.650377 7.244331 8.690237 34 H 3.849038 4.563065 6.213107 6.540267 7.904833 35 H 6.008061 7.062841 9.153701 8.881229 9.904017 36 H 1.085017 2.089525 4.465286 3.871821 4.921477 37 H 4.849784 3.494814 1.081300 2.231343 2.938123 38 H 6.213312 4.849294 2.716798 2.745030 2.165347 39 H 8.160665 6.878277 5.060904 4.654277 3.405414 40 H 6.945167 6.181179 5.908676 4.625562 3.405714 41 H 4.465351 3.760959 4.056894 2.665273 2.146742 42 H 2.704910 3.908157 6.121499 5.927569 7.117435 43 H 2.779520 3.506187 5.242768 5.412079 6.724730 26 27 28 29 30 26 C 0.000000 27 C 1.385001 0.000000 28 C 2.410145 1.401107 0.000000 29 C 2.788905 2.426462 1.401161 0.000000 30 C 2.415500 2.789237 2.410191 1.384692 0.000000 31 C 3.716257 2.450495 1.429583 2.452908 3.717732 32 H 12.501359 13.747712 13.962883 12.957293 11.631040 33 H 9.545001 10.895941 11.454128 10.759168 9.389738 34 H 8.924038 10.199431 10.565783 9.727323 8.383158 35 H 11.164090 12.180108 12.074534 10.924403 9.785588 36 H 6.249090 7.316852 7.303250 6.208546 4.912552 37 H 2.890445 4.222732 5.268855 5.301787 4.311434 38 H 1.085048 2.130098 3.386405 3.873829 3.406016 39 H 2.148086 1.084583 2.156714 3.408130 3.873799 40 H 3.873643 3.408137 2.156671 1.084757 2.147959 41 H 3.393621 3.873366 3.397500 2.147838 1.084219 42 H 8.314392 9.462540 9.577310 8.562579 7.279304 43 H 7.726729 8.976863 9.342371 8.537297 7.214338 31 32 33 34 35 31 C 0.000000 32 H 15.320359 0.000000 33 H 12.872819 4.163767 0.000000 34 H 11.950341 5.234276 3.839773 0.000000 35 H 13.275818 6.114087 7.321338 4.270954 0.000000 36 H 8.618607 6.786207 5.443203 4.487310 5.821600 37 H 6.600833 10.717210 7.265211 6.961753 10.078389 38 H 4.578690 12.503972 9.272933 8.850879 11.459082 39 H 2.670434 14.635448 11.615342 11.021072 13.156565 40 H 2.674021 13.296384 11.387897 10.236222 11.029183 41 H 4.597786 10.878109 8.956221 7.819364 8.909188 42 H 10.898716 4.579404 3.836194 4.532902 6.144442 43 H 10.716146 5.134935 2.774555 4.507412 7.244880 36 37 38 39 40 36 H 0.000000 37 H 5.543714 0.000000 38 H 6.606196 2.222955 0.000000 39 H 8.319349 4.668918 2.454194 0.000000 40 H 6.530120 6.326387 4.958529 4.302096 0.000000 41 H 4.099417 4.790609 4.298333 4.957942 2.482396 42 H 2.690544 7.097436 8.480947 10.392738 8.903309 43 H 3.330676 6.074673 7.679330 9.795437 9.073259 41 42 43 41 H 0.000000 42 H 6.543876 0.000000 43 H 6.705321 1.782943 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): 0.3168206 0.0583768 0.0553135 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 2804.8358310047 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 : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.92D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-102033.chk" B after Tr= -0.032938 0.012544 -0.007132 Rot= 0.999999 -0.000176 -0.000073 0.001133 Ang= -0.13 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= 37107867. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2294. Iteration 1 A*A^-1 deviation from orthogonality is 2.47D-15 for 2679 2466. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 2294. Iteration 1 A^-1*A deviation from orthogonality is 2.32D-15 for 2841 2595. Error on total polarization charges = 0.00580 SCF Done: E(RPBE1PBE) = -1753.08817164 A.U. after 13 cycles NFock= 13 Conv=0.70D-08 -V/T= 2.0069 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 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 0.000108291 0.000765628 0.000600008 2 9 -0.000569587 -0.000385750 -0.000430158 3 9 0.000238939 0.000746106 0.001278471 4 8 -0.000182673 0.001302120 0.000835603 5 1 0.000511878 -0.000055764 0.000215629 6 7 0.000270281 -0.000646443 -0.000567621 7 7 0.000030718 0.000824093 0.000692483 8 7 0.000109656 0.000313145 -0.001557512 9 7 -0.000276889 -0.000318968 0.000887018 10 7 -0.000009664 -0.000026517 0.000030953 11 6 -0.000358116 -0.000923945 0.001294208 12 6 0.000007595 0.000394812 -0.000078915 13 6 0.000613090 -0.000020736 0.000679034 14 6 -0.000136442 -0.001426384 -0.001232179 15 6 0.000718009 -0.000040647 0.000973198 16 6 -0.000211285 0.000080693 -0.000200710 17 6 0.000627208 0.001024470 0.000322573 18 6 -0.000212830 -0.002035151 -0.000063495 19 6 0.000686373 0.002790270 0.000286798 20 6 -0.001860314 -0.002164253 -0.001094095 21 6 -0.000100392 0.000232737 -0.000247043 22 6 -0.000051077 -0.000642370 -0.000879686 23 6 -0.000107928 -0.000703480 -0.001059518 24 6 0.000261057 0.001251482 0.000065512 25 6 -0.000047971 0.000060631 0.000148750 26 6 0.000075211 -0.000096231 -0.000288392 27 6 -0.000092145 0.000229173 0.000300233 28 6 0.000081015 -0.000276477 -0.000239384 29 6 -0.000099029 0.000154681 0.000277840 30 6 0.000123770 -0.000356590 -0.000258285 31 6 -0.000018229 0.000127472 0.000090798 32 1 -0.000051836 -0.000029152 0.000127434 33 1 -0.000003286 0.000015325 -0.000128342 34 1 -0.000316492 0.000148048 -0.000286776 35 1 -0.000048085 -0.000035993 -0.000023816 36 1 0.000239822 0.000285594 -0.000212003 37 1 0.000006436 -0.000024106 -0.000011737 38 1 -0.000023692 0.000036584 0.000021450 39 1 -0.000000375 0.000027190 -0.000010305 40 1 0.000008331 -0.000049547 -0.000001436 41 1 -0.000005463 0.000029812 -0.000006147 42 1 -0.000010742 -0.000442952 -0.000089242 43 1 0.000076860 -0.000138609 -0.000161197 ------------------------------------------------------------------- Cartesian Forces: Max 0.002790270 RMS 0.000624549 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001604674 RMS 0.000389409 Search for a local minimum. Step number 2 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 DE= -1.11D-04 DEPred=-1.85D-04 R= 6.01D-01 TightC=F SS= 1.41D+00 RLast= 1.28D-01 DXNew= 5.0454D-01 3.8487D-01 Trust test= 6.01D-01 RLast= 1.28D-01 DXMaxT set to 3.85D-01 ITU= 1 0 Eigenvalues --- 0.00228 0.00509 0.01116 0.01147 0.01195 Eigenvalues --- 0.01341 0.01542 0.01553 0.01627 0.01692 Eigenvalues --- 0.01695 0.01718 0.01794 0.01833 0.01934 Eigenvalues --- 0.01999 0.02053 0.02078 0.02080 0.02139 Eigenvalues --- 0.02147 0.02160 0.02181 0.02182 0.02188 Eigenvalues --- 0.02212 0.02215 0.02229 0.02251 0.02258 Eigenvalues --- 0.02260 0.02320 0.02451 0.02465 0.02506 Eigenvalues --- 0.02531 0.02590 0.04313 0.05286 0.05524 Eigenvalues --- 0.06716 0.07813 0.09436 0.12658 0.13116 Eigenvalues --- 0.15966 0.15982 0.15998 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16088 Eigenvalues --- 0.16641 0.17577 0.19366 0.22003 0.22052 Eigenvalues --- 0.22121 0.22973 0.23460 0.23600 0.23661 Eigenvalues --- 0.23764 0.24097 0.24617 0.24950 0.24954 Eigenvalues --- 0.24969 0.24981 0.24991 0.24998 0.24999 Eigenvalues --- 0.25000 0.26036 0.27164 0.27810 0.28448 Eigenvalues --- 0.34064 0.34441 0.34948 0.34987 0.35287 Eigenvalues --- 0.35337 0.35365 0.35379 0.35424 0.35481 Eigenvalues --- 0.35523 0.35605 0.35783 0.35801 0.35874 Eigenvalues --- 0.39806 0.41008 0.41704 0.42437 0.42546 Eigenvalues --- 0.43125 0.44112 0.44472 0.45497 0.45569 Eigenvalues --- 0.46169 0.46644 0.46723 0.46947 0.47635 Eigenvalues --- 0.48265 0.48893 0.51707 0.51914 0.52160 Eigenvalues --- 0.53745 0.54087 0.54149 0.55991 0.57256 Eigenvalues --- 0.59308 0.62589 1.26728 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 2 1 RFO step: Lambda=-6.83053608D-04. DidBck=T Rises=F RFO-DIIS coefs: -0.48867 1.48867 Iteration 1 RMS(Cart)= 0.07056952 RMS(Int)= 0.00265345 Iteration 2 RMS(Cart)= 0.00441787 RMS(Int)= 0.00001963 Iteration 3 RMS(Cart)= 0.00001528 RMS(Int)= 0.00001812 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001812 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.35296 -0.00070 0.00438 -0.01166 -0.00728 3.34568 R2 3.20350 -0.00070 0.00982 -0.02361 -0.01379 3.18971 R3 2.53261 0.00080 -0.00500 0.01230 0.00730 2.53991 R4 2.56735 0.00122 -0.00632 0.01590 0.00959 2.57694 R5 1.82642 -0.00050 0.00871 -0.02035 -0.01164 1.81478 R6 2.66578 -0.00136 0.00250 -0.00787 -0.00537 2.66041 R7 2.56770 -0.00009 -0.00096 0.00206 0.00110 2.56880 R8 2.49048 -0.00046 -0.00590 0.01283 0.00693 2.49740 R9 2.55312 -0.00092 -0.00130 0.00171 0.00042 2.55353 R10 2.49315 0.00014 -0.00082 0.00201 0.00119 2.49434 R11 2.54691 0.00009 0.00460 -0.01028 -0.00568 2.54123 R12 2.71863 0.00022 -0.00324 0.00771 0.00447 2.72310 R13 2.52606 0.00067 -0.00169 0.00468 0.00298 2.52905 R14 2.53975 -0.00049 0.00231 -0.00583 -0.00352 2.53623 R15 2.19547 0.00002 -0.00049 0.00112 0.00063 2.19609 R16 2.04386 -0.00013 0.00050 -0.00139 -0.00089 2.04296 R17 2.04173 -0.00008 0.00145 -0.00344 -0.00199 2.03974 R18 2.92046 0.00053 -0.00012 0.00161 0.00149 2.92196 R19 2.05704 -0.00044 0.00111 -0.00340 -0.00230 2.05474 R20 2.06615 0.00002 0.00316 -0.00710 -0.00394 2.06221 R21 2.96655 0.00011 -0.00028 0.00094 0.00066 2.96721 R22 2.78479 -0.00049 0.00066 -0.00247 -0.00181 2.78298 R23 2.64116 0.00040 0.00162 -0.00308 -0.00147 2.63969 R24 2.63742 -0.00007 -0.00035 0.00070 0.00036 2.63779 R25 2.62155 -0.00018 0.00052 -0.00150 -0.00101 2.62055 R26 2.04758 -0.00013 0.00110 -0.00274 -0.00165 2.04594 R27 2.64519 -0.00073 -0.00095 0.00100 0.00003 2.64522 R28 2.59250 0.00104 -0.00681 0.01689 0.01009 2.60258 R29 2.05731 0.00003 0.00043 -0.00092 -0.00049 2.05683 R30 2.57541 0.00051 -0.00263 0.00668 0.00407 2.57948 R31 2.62023 -0.00035 0.00237 -0.00589 -0.00351 2.61672 R32 2.05039 0.00026 -0.00033 0.00127 0.00094 2.05133 R33 2.63607 0.00071 -0.00476 0.01184 0.00708 2.64314 R34 2.04336 0.00001 0.00105 -0.00236 -0.00130 2.04206 R35 2.78014 0.00002 -0.00016 0.00040 0.00024 2.78038 R36 2.64731 -0.00002 -0.00100 0.00223 0.00123 2.64854 R37 2.64846 -0.00023 -0.00146 0.00294 0.00148 2.64994 R38 2.61727 0.00026 0.00087 -0.00157 -0.00070 2.61657 R39 2.05044 -0.00004 0.00220 -0.00506 -0.00286 2.04759 R40 2.64771 -0.00019 -0.00103 0.00204 0.00101 2.64871 R41 2.04956 -0.00003 0.00163 -0.00373 -0.00210 2.04746 R42 2.64781 -0.00006 -0.00084 0.00181 0.00096 2.64877 R43 2.70152 0.00015 0.00108 -0.00217 -0.00109 2.70043 R44 2.61669 0.00024 0.00140 -0.00281 -0.00141 2.61528 R45 2.04989 -0.00005 0.00147 -0.00342 -0.00195 2.04794 R46 2.04888 0.00002 0.00133 -0.00295 -0.00162 2.04725 A1 1.55307 0.00018 -0.00070 0.00195 0.00126 1.55433 A2 1.89674 0.00024 -0.01335 0.03116 0.01781 1.91455 A3 1.78902 -0.00094 -0.00595 0.01067 0.00471 1.79374 A4 1.78703 -0.00099 -0.00707 0.01293 0.00586 1.79290 A5 1.91396 0.00057 0.00101 -0.00075 0.00025 1.91422 A6 2.10899 -0.00019 -0.00531 0.01153 0.00621 2.11520 A7 2.25913 -0.00037 0.00417 -0.01039 -0.00623 2.25290 A8 1.95870 -0.00003 0.00326 -0.00733 -0.00407 1.95463 A9 2.00929 0.00112 0.00926 -0.01735 -0.00809 2.00120 A10 2.15162 -0.00053 -0.00515 0.00999 0.00484 2.15646 A11 2.12226 -0.00059 -0.00412 0.00736 0.00324 2.12550 A12 1.92544 0.00025 0.00275 -0.00548 -0.00274 1.92271 A13 2.21673 -0.00023 -0.00464 0.00967 0.00502 2.22175 A14 2.14102 -0.00002 0.00190 -0.00418 -0.00229 2.13873 A15 1.96085 -0.00006 0.00543 -0.01258 -0.00715 1.95370 A16 1.87710 -0.00002 -0.00461 0.01034 0.00573 1.88283 A17 1.91217 -0.00011 0.00040 -0.00224 -0.00185 1.91033 A18 1.92010 0.00013 -0.00086 0.00308 0.00222 1.92233 A19 1.88065 0.00007 -0.00121 0.00292 0.00170 1.88235 A20 1.91290 0.00001 0.00085 -0.00153 -0.00068 1.91223 A21 1.83698 -0.00071 -0.00235 0.00374 0.00139 1.83837 A22 1.94538 0.00057 -0.00479 0.01495 0.01016 1.95554 A23 1.95913 0.00019 -0.01015 0.02151 0.01139 1.97052 A24 1.92579 0.00099 0.00263 -0.00049 0.00204 1.92783 A25 1.95355 0.00022 0.01054 -0.02420 -0.01368 1.93987 A26 1.84516 -0.00118 0.00414 -0.01528 -0.01117 1.83399 A27 2.09102 0.00091 -0.00001 0.00287 0.00282 2.09384 A28 2.11686 -0.00035 -0.00162 0.00291 0.00125 2.11811 A29 2.07330 -0.00054 0.00160 -0.00493 -0.00334 2.06996 A30 2.08388 -0.00004 0.00462 -0.01084 -0.00625 2.07763 A31 2.12967 0.00046 -0.00002 0.00200 0.00198 2.13165 A32 2.06719 -0.00042 -0.00577 0.01102 0.00526 2.07245 A33 2.06941 -0.00012 0.00336 -0.00799 -0.00461 2.06480 A34 2.09192 -0.00019 -0.00073 0.00105 0.00033 2.09224 A35 2.12004 0.00031 -0.00339 0.00834 0.00491 2.12495 A36 2.04522 0.00066 -0.00805 0.02029 0.01224 2.05746 A37 2.07947 -0.00039 0.00389 -0.01035 -0.00647 2.07301 A38 2.15593 -0.00028 0.00319 -0.00826 -0.00508 2.15085 A39 2.14249 -0.00160 0.01957 -0.04850 -0.02886 2.11363 A40 2.07111 -0.00052 0.00715 -0.01746 -0.01040 2.06071 A41 2.11555 -0.00069 0.00727 -0.01820 -0.01102 2.10453 A42 2.09544 0.00123 -0.01451 0.03663 0.02211 2.11756 A43 2.23295 -0.00048 -0.00242 0.00388 0.00145 2.23441 A44 2.04500 -0.00007 0.00267 -0.00666 -0.00399 2.04100 A45 2.00517 0.00055 -0.00039 0.00300 0.00260 2.00777 A46 1.96631 0.00000 -0.00205 0.00469 0.00263 1.96894 A47 2.18988 -0.00050 -0.00178 0.00256 0.00077 2.19065 A48 2.12571 0.00050 0.00421 -0.00809 -0.00389 2.12182 A49 1.94519 0.00009 -0.00089 0.00219 0.00130 1.94649 A50 2.10111 -0.00007 0.00257 -0.00597 -0.00339 2.09772 A51 2.23677 -0.00002 -0.00161 0.00369 0.00208 2.23886 A52 2.00143 -0.00023 0.00037 -0.00151 -0.00114 2.00029 A53 2.09117 0.00026 -0.00291 0.00731 0.00440 2.09557 A54 2.19054 -0.00003 0.00250 -0.00574 -0.00324 2.18729 A55 2.12383 0.00006 0.00421 -0.00933 -0.00512 2.11871 A56 2.08119 -0.00007 -0.00102 0.00209 0.00107 2.08226 A57 2.07817 0.00001 -0.00319 0.00724 0.00405 2.08222 A58 2.10666 -0.00002 0.00202 -0.00461 -0.00258 2.10408 A59 2.10539 0.00003 -0.00302 0.00692 0.00390 2.10929 A60 2.07110 -0.00001 0.00099 -0.00230 -0.00131 2.06979 A61 2.09051 -0.00002 0.00227 -0.00518 -0.00291 2.08760 A62 2.10117 0.00003 0.00179 -0.00392 -0.00214 2.09903 A63 2.09150 -0.00000 -0.00406 0.00911 0.00505 2.09655 A64 2.09386 0.00004 -0.00522 0.01189 0.00667 2.10053 A65 2.09299 0.00001 0.00215 -0.00483 -0.00268 2.09031 A66 2.09633 -0.00005 0.00306 -0.00706 -0.00399 2.09234 A67 2.09089 -0.00002 0.00377 -0.00858 -0.00482 2.08608 A68 2.09112 0.00001 -0.00438 0.00991 0.00552 2.09664 A69 2.10118 0.00002 0.00062 -0.00132 -0.00070 2.10047 A70 2.10626 0.00001 0.00035 -0.00075 -0.00041 2.10586 A71 2.07521 0.00001 -0.00356 0.00811 0.00454 2.07975 A72 2.10172 -0.00003 0.00321 -0.00735 -0.00414 2.09758 A73 3.14130 -0.00008 -0.00204 0.00125 -0.00078 3.14052 A74 3.14150 -0.00001 -0.00034 0.00027 -0.00007 3.14143 D1 -0.00845 0.00014 0.00795 -0.01091 -0.00296 -0.01141 D2 3.07934 0.00016 0.01636 -0.02893 -0.01257 3.06677 D3 0.00216 -0.00017 -0.00998 0.01433 0.00436 0.00652 D4 3.12928 -0.00003 -0.00465 0.00849 0.00383 3.13311 D5 -2.89823 -0.00050 -0.00756 0.00740 -0.00017 -2.89839 D6 -0.81040 0.00056 -0.00839 0.01710 0.00868 -0.80171 D7 1.25579 -0.00042 -0.01309 0.02219 0.00913 1.26492 D8 0.00194 0.00007 0.00210 -0.00247 -0.00037 0.00157 D9 3.13687 0.00002 0.00100 -0.00164 -0.00064 3.13623 D10 -0.00564 -0.00004 -0.00162 0.00250 0.00087 -0.00477 D11 3.13562 -0.00002 -0.00396 0.00813 0.00417 3.13980 D12 -0.00588 0.00004 0.00052 0.00026 0.00079 -0.00509 D13 -3.10151 0.00001 0.00326 -0.00743 -0.00419 -3.10569 D14 0.00244 -0.00007 -0.00164 0.00137 -0.00027 0.00217 D15 -3.13261 -0.00002 -0.00056 0.00054 -0.00002 -3.13263 D16 0.00764 0.00001 0.00079 -0.00193 -0.00113 0.00651 D17 -3.13365 -0.00001 0.00302 -0.00727 -0.00425 -3.13790 D18 3.09812 0.00005 -0.00260 0.00742 0.00480 3.10292 D19 -0.04316 0.00003 -0.00038 0.00207 0.00169 -0.04148 D20 1.78134 0.00009 -0.00420 0.01176 0.00755 1.78890 D21 -0.33411 -0.00001 -0.00338 0.00876 0.00538 -0.32873 D22 -2.41213 0.00006 -0.00195 0.00583 0.00388 -2.40825 D23 -1.30419 0.00003 -0.00068 0.00191 0.00122 -1.30297 D24 2.86354 -0.00007 0.00014 -0.00109 -0.00095 2.86259 D25 0.78552 -0.00000 0.00157 -0.00402 -0.00245 0.78307 D26 0.01257 -0.00007 -0.00353 0.00412 0.00060 0.01317 D27 -3.07747 -0.00005 -0.01141 0.02103 0.00963 -3.06784 D28 -0.01114 -0.00006 -0.00436 0.00723 0.00287 -0.00827 D29 3.14053 0.00001 -0.00033 0.00154 0.00121 -3.14144 D30 1.13847 0.00027 0.01713 -0.02231 -0.00518 1.13328 D31 -0.96232 -0.00052 0.02282 -0.04207 -0.01926 -0.98158 D32 -3.01194 0.00018 0.00925 -0.00753 0.00173 -3.01021 D33 -3.05410 0.00029 0.01427 -0.01538 -0.00112 -3.05522 D34 1.12829 -0.00050 0.01996 -0.03514 -0.01519 1.11310 D35 -0.92133 0.00019 0.00639 -0.00060 0.00580 -0.91553 D36 -0.96949 0.00041 0.01409 -0.01371 0.00037 -0.96912 D37 -3.07028 -0.00038 0.01978 -0.03348 -0.01371 -3.08399 D38 1.16328 0.00031 0.00621 0.00106 0.00728 1.17057 D39 -0.02068 -0.00065 -0.07145 -0.03209 -0.10356 -0.12423 D40 -3.09334 -0.00091 -0.07104 -0.04647 -0.11754 3.07230 D41 2.01373 -0.00056 -0.07563 -0.01864 -0.09425 1.91948 D42 -1.05893 -0.00082 -0.07522 -0.03302 -0.10824 -1.16717 D43 -2.15400 -0.00046 -0.05894 -0.05723 -0.11615 -2.27015 D44 1.05652 -0.00072 -0.05853 -0.07160 -0.13014 0.92638 D45 0.11233 -0.00039 -0.00545 0.00048 -0.00498 0.10736 D46 -3.01670 -0.00034 0.00610 -0.02244 -0.01634 -3.03304 D47 -1.94900 0.00023 -0.00271 -0.00238 -0.00504 -1.95403 D48 1.20515 0.00028 0.00883 -0.02529 -0.01640 1.18875 D49 2.23682 -0.00035 -0.01453 0.02138 0.00679 2.24361 D50 -0.89222 -0.00030 -0.00299 -0.00153 -0.00457 -0.89679 D51 -3.10311 0.00002 0.00442 -0.01200 -0.00762 -3.11073 D52 -0.03770 -0.00008 -0.01273 0.02258 0.00984 -0.02787 D53 -0.02874 0.00028 0.00390 0.00232 0.00616 -0.02258 D54 3.03668 0.00018 -0.01325 0.03690 0.02361 3.06029 D55 0.06634 -0.00051 0.00058 -0.01479 -0.01424 0.05209 D56 -3.12443 0.00010 -0.00104 0.00667 0.00558 -3.11885 D57 -3.00701 -0.00082 0.00105 -0.02932 -0.02828 -3.03529 D58 0.08541 -0.00021 -0.00058 -0.00786 -0.00846 0.07695 D59 3.13971 -0.00001 0.00792 -0.01881 -0.01090 3.12881 D60 -0.06674 -0.00009 -0.00480 0.00622 0.00138 -0.06535 D61 0.07156 0.00005 0.02418 -0.05180 -0.02763 0.04393 D62 -3.13488 -0.00003 0.01146 -0.02678 -0.01535 3.13295 D63 -3.10399 -0.00016 -0.01200 0.01982 0.00781 -3.09618 D64 0.11181 -0.00004 0.00117 -0.00394 -0.00279 0.10902 D65 0.10328 -0.00008 0.00072 -0.00519 -0.00448 0.09879 D66 -2.96411 0.00004 0.01388 -0.02896 -0.01508 -2.97919 D67 -0.04565 0.00014 0.00316 -0.00142 0.00174 -0.04391 D68 3.01820 0.00000 -0.01063 0.02346 0.01283 3.03102 D69 3.04305 0.00063 -0.00508 0.03035 0.02523 3.06828 D70 -0.04810 -0.00000 -0.00339 0.00826 0.00487 -0.04323 D71 0.08216 0.00001 -0.00109 0.00294 0.00183 0.08400 D72 -3.11785 0.00001 0.00786 -0.01622 -0.00836 -3.12621 D73 -3.07174 -0.00004 -0.01238 0.02535 0.01297 -3.05877 D74 0.01143 -0.00004 -0.00343 0.00619 0.00278 0.01420 D75 0.00453 0.00017 0.01048 -0.01559 -0.00511 -0.00058 D76 3.13538 0.00010 0.00614 -0.00944 -0.00330 3.13208 D77 -3.12118 0.00002 0.00461 -0.00908 -0.00448 -3.12566 D78 0.00966 -0.00005 0.00026 -0.00293 -0.00267 0.00700 D79 -3.04772 -0.00006 -0.00041 -0.00188 -0.00229 -3.05001 D80 0.09307 -0.00005 -0.00048 -0.00155 -0.00203 0.09104 D81 0.10513 0.00002 0.00411 -0.00826 -0.00415 0.10097 D82 -3.03727 0.00002 0.00404 -0.00794 -0.00389 -3.04116 D83 -3.13827 0.00000 0.00058 -0.00124 -0.00066 -3.13893 D84 0.01185 -0.00000 0.00181 -0.00409 -0.00228 0.00957 D85 0.00413 -0.00000 0.00065 -0.00156 -0.00092 0.00321 D86 -3.12894 -0.00001 0.00187 -0.00441 -0.00254 -3.13148 D87 3.13874 -0.00000 -0.00103 0.00214 0.00110 3.13984 D88 -0.00217 -0.00000 -0.00122 0.00263 0.00142 -0.00075 D89 -0.00364 0.00000 -0.00109 0.00244 0.00135 -0.00228 D90 3.13864 0.00000 -0.00128 0.00294 0.00167 3.14031 D91 -0.00163 0.00000 0.00021 -0.00036 -0.00015 -0.00178 D92 -3.14016 0.00000 0.00046 -0.00098 -0.00052 -3.14069 D93 3.13160 0.00001 -0.00101 0.00248 0.00146 3.13306 D94 -0.00693 0.00001 -0.00077 0.00185 0.00108 -0.00585 D95 -0.00140 0.00000 -0.00064 0.00144 0.00080 -0.00060 D96 -3.14156 0.00000 -0.00015 0.00039 0.00023 -3.14133 D97 3.13715 0.00000 -0.00087 0.00204 0.00117 3.13832 D98 -0.00301 0.00000 -0.00039 0.00098 0.00060 -0.00241 D99 0.00188 -0.00000 0.00020 -0.00057 -0.00037 0.00151 D100 -3.14066 -0.00000 0.00049 -0.00110 -0.00061 -3.14127 D101 -3.14114 -0.00000 -0.00029 0.00049 0.00020 -3.14095 D102 -0.00050 -0.00000 0.00001 -0.00005 -0.00004 -0.00054 D103 0.00066 0.00000 0.00068 -0.00139 -0.00071 -0.00005 D104 3.14156 0.00000 0.00086 -0.00189 -0.00103 3.14053 D105 -3.13998 -0.00000 0.00038 -0.00086 -0.00048 -3.14045 D106 0.00092 -0.00000 0.00057 -0.00136 -0.00079 0.00013 Item Value Threshold Converged? Maximum Force 0.001605 0.000002 NO RMS Force 0.000389 0.000001 NO Maximum Displacement 0.443845 0.000006 NO RMS Displacement 0.072050 0.000004 NO Predicted change in Energy=-3.701534D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.169165 5.335614 7.731115 2 9 0 -0.190259 7.473337 1.325905 3 9 0 2.815400 10.145875 4.991094 4 8 0 2.716554 5.902268 5.023771 5 1 0 1.776811 5.707856 4.987180 6 7 0 5.135204 6.076433 1.621396 7 7 0 4.905218 8.130409 2.524538 8 7 0 4.736593 7.177533 3.467686 9 7 0 1.869860 7.714105 8.739138 10 7 0 -0.073737 9.182834 15.937015 11 6 0 5.143271 7.423039 1.435859 12 6 0 4.872207 5.960779 2.911359 13 6 0 4.407062 7.523203 4.827249 14 6 0 2.909510 7.292344 5.135275 15 6 0 2.011892 8.094647 4.127281 16 6 0 1.266581 7.413559 3.161955 17 6 0 0.509339 8.143078 2.257844 18 6 0 0.411287 9.537290 2.335133 19 6 0 1.187366 10.186759 3.269289 20 6 0 1.987681 9.490292 4.128164 21 6 0 2.553858 7.815471 6.465186 22 6 0 2.185422 7.100551 7.592378 23 6 0 1.749816 5.495269 9.358300 24 6 0 1.631374 6.838922 9.728307 25 6 0 1.267776 7.323141 11.069237 26 6 0 1.118987 6.441316 12.148394 27 6 0 0.773234 6.915608 13.402467 28 6 0 0.572986 8.289835 13.592180 29 6 0 0.721690 9.181759 12.521180 30 6 0 1.066471 8.696014 11.271987 31 6 0 0.216385 8.782974 14.885126 32 1 0 5.334169 7.893629 0.481470 33 1 0 4.774055 5.048351 3.479611 34 1 0 1.301758 6.336125 3.061661 35 1 0 -0.312254 10.047525 1.702030 36 1 0 2.578095 8.893240 6.592337 37 1 0 1.594738 4.616823 9.968222 38 1 0 1.277648 5.376914 12.022193 39 1 0 0.660279 6.229803 14.233623 40 1 0 0.566282 10.243625 12.672004 41 1 0 1.183256 9.375718 10.436504 42 1 0 4.663221 8.569230 4.977184 43 1 0 4.988752 6.902899 5.511169 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.152864 0.000000 3 F 5.573504 5.441512 0.000000 4 O 2.819654 4.959035 4.244884 0.000000 5 H 2.796727 4.515665 4.557927 0.960339 0.000000 6 N 6.831901 5.513549 5.770330 4.178080 4.768978 7 N 6.511937 5.275638 3.809638 4.000129 4.660505 8 N 5.306711 5.380390 3.850040 2.851010 3.637186 9 N 2.600561 7.697927 4.566770 4.219432 4.255688 10 N 9.336407 14.711236 11.361679 11.732295 11.636102 11 C 7.268625 5.334901 5.047031 4.590731 5.185247 12 C 5.561234 5.516345 5.105956 3.018700 3.735570 13 C 4.269212 5.779036 3.072237 2.350291 3.199888 14 C 3.333960 4.914532 2.858721 1.407827 1.953341 15 C 4.541434 3.617071 2.366291 2.471187 2.547834 16 C 5.099974 2.344576 3.634576 2.802281 2.549746 17 C 6.371309 1.344061 4.098753 4.188481 3.871185 18 C 7.061221 2.374931 3.633768 5.075078 4.854130 19 C 6.663740 3.610713 2.369975 4.875806 4.833132 20 C 5.502322 4.082179 1.363655 3.769256 3.884482 21 C 2.810740 5.836047 2.769862 2.400936 2.688930 22 C 1.770456 6.712042 4.054325 2.883701 2.982217 23 C 1.687920 8.496824 6.468083 4.459639 4.376370 24 C 2.556938 8.620974 5.897376 4.918089 4.876346 25 C 3.988211 9.852966 6.877993 6.376951 6.313452 26 C 4.673093 10.950135 8.235807 7.321410 7.228670 27 C 6.050556 12.127766 9.238845 8.660595 8.560542 28 C 6.754797 12.317090 9.080308 9.149481 9.064316 29 C 6.311318 11.361538 7.874982 8.422927 8.363160 30 C 5.004597 10.099448 6.679107 7.040454 6.995174 31 C 8.177867 13.628388 10.320089 10.573346 10.481441 32 H 8.313727 5.604376 5.635026 5.608023 6.142786 33 H 4.994322 5.929875 5.666186 2.710519 3.419236 34 H 4.853578 2.555820 4.530786 2.457591 2.080390 35 H 8.044216 2.604379 4.539806 6.114801 5.830020 36 H 3.757758 6.116798 2.046799 3.380161 3.655852 37 H 2.418940 9.275534 7.538716 5.230529 5.102380 38 H 4.382905 10.998196 8.633888 7.164103 7.060460 39 H 6.734902 12.995344 10.266670 9.442294 9.328224 40 H 7.146341 11.703880 8.004028 9.053537 9.005282 41 H 4.961208 9.407901 5.736682 6.611622 6.595502 42 H 4.925518 6.171636 2.429083 3.302177 4.064348 43 H 3.915944 6.683112 3.938379 2.530159 3.466879 6 7 8 9 10 6 N 0.000000 7 N 2.255521 0.000000 8 N 2.186344 1.351272 0.000000 9 N 8.000419 6.928779 6.024473 0.000000 10 N 15.547338 14.345457 13.514609 7.598958 0.000000 11 C 1.359352 1.319949 2.086620 8.008610 15.511208 12 C 1.321570 2.204091 1.344761 6.786108 14.300759 13 C 3.591773 2.432969 1.441003 4.666553 12.093751 14 C 4.333531 3.391335 2.476341 3.774466 11.364476 15 C 4.484164 3.307779 2.949602 4.629710 12.041753 16 C 4.373497 3.762959 3.491441 5.617761 12.966454 17 C 5.106341 4.403980 4.501741 6.636431 13.731015 18 C 5.899351 4.712813 5.055630 6.816357 13.615141 19 C 5.932601 4.313427 4.657446 6.041446 12.769868 20 C 5.276857 3.596237 3.652616 4.942652 11.991369 21 C 5.757595 4.599651 3.762486 2.376760 9.924186 22 C 6.738150 5.843022 4.850514 1.338315 8.892281 23 C 8.465122 7.975014 6.815437 2.306730 7.759057 24 C 8.864549 8.017499 6.996600 1.342116 6.851962 25 C 10.284599 9.321725 8.356882 2.438179 5.380834 26 C 11.273013 10.478893 9.433121 3.715753 4.826195 27 C 12.590656 11.699503 10.699378 4.856626 3.504513 28 C 13.000486 11.886394 11.003554 5.056220 2.591129 29 C 12.162543 10.887613 10.104559 4.216176 3.507225 30 C 10.795865 9.569418 8.756865 2.832825 4.826961 31 C 14.403009 13.236130 12.384169 6.453651 1.162123 32 H 2.154349 2.100997 3.128478 8.956716 16.425022 33 H 2.154146 3.229312 2.129545 6.572916 13.992210 34 H 4.103305 4.061143 3.559623 5.869865 13.257845 35 H 6.741726 5.619062 6.070028 7.728348 14.263217 36 H 6.259670 4.748095 4.167278 2.549650 9.717977 37 H 9.183401 8.872035 7.660643 3.343575 7.697971 38 H 11.115154 10.533113 9.401389 4.073282 5.624686 39 H 13.383450 12.598987 11.550754 5.818556 3.487222 40 H 12.663194 11.236687 10.559919 4.854402 3.492162 41 H 10.208295 8.831931 8.125431 2.472535 5.645605 42 H 4.206913 2.503318 2.054455 4.763025 11.955466 43 H 3.979299 3.230127 2.077216 4.561286 11.812077 11 12 13 14 15 11 C 0.000000 12 C 2.094942 0.000000 13 C 3.471825 2.515585 0.000000 14 C 4.323476 3.251314 1.546233 0.000000 15 C 4.183341 3.770048 2.559949 1.570178 0.000000 16 C 4.243610 3.895370 3.556381 2.570583 1.396862 17 C 4.761034 4.921801 4.709388 3.842418 2.398918 18 C 5.260269 5.746588 5.121856 4.372836 2.802669 19 C 5.162247 5.618280 4.459620 3.850366 2.406850 20 C 4.634630 4.717899 3.195554 2.587474 1.395856 21 C 5.670379 4.630801 2.490506 1.472690 2.416085 22 C 6.837807 5.516325 3.572150 2.568744 3.609049 23 C 8.831586 7.178376 5.630621 4.733742 5.847137 24 C 9.024373 7.599008 5.673892 4.789068 5.752663 25 C 10.384191 9.022136 6.989818 6.156959 7.024221 26 C 11.485515 9.982003 8.098214 7.287939 8.238266 27 C 12.749683 11.303833 9.333179 8.547051 9.431515 28 C 13.015951 11.746819 9.597493 8.830265 9.575639 29 C 12.063492 10.952177 8.690762 7.931459 8.561774 30 C 10.723348 9.584636 7.353208 6.559445 7.232032 31 C 14.387717 13.153424 10.968576 10.224211 10.928351 32 H 1.081089 3.139057 4.458984 5.281895 4.936585 33 H 3.154741 1.079384 2.841779 3.354586 4.162804 34 H 4.310666 3.593269 3.764222 2.792686 2.175370 35 H 6.059828 6.711378 6.197672 5.455085 3.885515 36 H 5.943979 5.235636 2.887500 2.189917 2.652327 37 H 9.657544 7.896033 6.541086 5.678416 6.810717 38 H 11.454263 9.811680 8.134310 7.332223 8.381815 39 H 13.612634 12.083310 10.207405 9.432283 10.365454 40 H 12.456143 11.495824 9.148358 8.426332 8.928616 41 H 10.025282 9.049750 6.729671 5.951759 6.491076 42 H 3.753024 3.333965 1.087322 2.175071 2.824377 43 H 4.111274 2.767704 1.091277 2.148536 3.492434 16 17 18 19 20 16 C 0.000000 17 C 1.386734 0.000000 18 C 2.434213 1.399791 0.000000 19 C 2.776406 2.378944 1.377228 0.000000 20 C 2.401326 2.738354 2.387926 1.365004 0.000000 21 C 3.567905 4.689255 4.961110 4.207620 2.930402 22 C 4.535514 5.688003 6.060023 5.404618 4.213164 23 C 6.504463 7.678942 8.213067 7.707301 6.585675 24 C 6.601535 7.666004 7.964222 7.288627 6.206313 25 C 7.907799 8.881901 9.051000 8.309390 7.307072 26 C 9.040084 10.054384 10.314358 9.636988 8.624093 27 C 10.264474 11.215121 11.379372 10.656136 9.701370 28 C 10.489924 11.335465 11.327109 10.513699 9.644172 29 C 9.540363 10.317947 10.196976 9.317960 8.493565 30 C 8.213242 9.048255 9.000243 8.141260 7.246634 31 C 11.849512 12.646879 12.574152 11.740574 10.924743 32 H 4.894971 5.147496 5.511121 5.497849 5.200643 33 H 4.242344 5.409053 6.363501 6.269913 5.283497 34 H 1.082663 2.130523 3.401211 3.857923 3.399513 35 H 3.400276 2.147292 1.088425 2.173602 3.389150 36 H 3.959425 4.861104 4.820129 3.827528 2.603307 37 H 7.365778 8.547660 9.158362 8.721573 7.616520 38 H 9.091307 10.177646 10.578206 9.987797 8.929710 39 H 11.151264 12.128589 12.352147 11.668416 10.701078 40 H 9.946895 10.624042 10.362135 9.423377 8.693969 41 H 7.534989 8.298436 8.139672 7.212959 6.360454 42 H 4.020919 4.983086 5.098678 4.197007 2.954269 43 H 4.431042 5.673385 6.162824 5.500935 4.196871 21 22 23 24 25 21 C 0.000000 22 C 1.384709 0.000000 23 C 3.794724 2.425935 0.000000 24 C 3.528822 2.222074 1.398691 0.000000 25 C 4.805588 3.602800 2.549663 1.471314 0.000000 26 C 6.020466 4.725373 3.012901 2.505484 1.401547 27 C 7.218465 5.982107 4.396175 3.773822 2.419631 28 C 7.412349 6.325501 5.207712 4.260850 2.789708 29 C 6.472917 5.546803 4.964983 3.757200 2.420911 30 C 5.108132 4.163781 3.791296 2.480091 1.402288 31 C 8.791770 7.738980 6.611067 5.689842 4.218713 32 H 6.598568 7.817199 9.869034 10.016341 11.356136 33 H 4.636797 5.275168 6.626065 7.220027 8.664357 34 H 3.916657 4.678954 6.368317 6.693700 8.068248 35 H 5.990352 7.044093 9.142956 8.859681 9.882476 36 H 1.085514 2.089979 4.459014 3.866628 4.921868 37 H 4.839681 3.487469 1.080611 2.235313 2.939948 38 H 6.201258 4.839239 2.708002 2.743083 2.167031 39 H 8.151600 6.869526 5.049297 4.648862 3.402613 40 H 6.954925 6.188952 5.910014 4.625124 3.404435 41 H 4.481549 3.777535 4.067112 2.671645 2.149551 42 H 2.689185 3.890469 6.093550 5.895696 7.084836 43 H 2.769773 3.497021 5.222313 5.390764 6.701820 26 27 28 29 30 26 C 0.000000 27 C 1.384629 0.000000 28 C 2.408248 1.401639 0.000000 29 C 2.794073 2.432028 1.401670 0.000000 30 C 2.419610 2.791913 2.406617 1.383946 0.000000 31 C 3.713186 2.448553 1.429006 2.450020 3.712813 32 H 12.489759 13.737205 13.954087 12.957193 11.631523 33 H 9.510397 10.860768 11.420168 10.735767 9.368711 34 H 9.089179 10.370506 10.734986 9.895282 8.545986 35 H 11.143595 12.160897 12.051921 10.902872 9.762763 36 H 6.245854 7.317542 7.306323 6.219378 4.921689 37 H 2.882405 4.213469 5.260044 5.302683 4.314935 38 H 1.083536 2.127714 3.383270 3.877488 3.409373 39 H 2.145537 1.083470 2.159352 3.413249 3.875368 40 H 3.877783 3.413517 2.159644 1.083725 2.146005 41 H 3.397855 3.875203 3.392619 2.143955 1.083360 42 H 8.277431 9.426126 9.540767 8.533624 7.251016 43 H 7.696811 8.946694 9.312643 8.517117 7.196289 31 32 33 34 35 31 C 0.000000 32 H 15.311693 0.000000 33 H 12.837660 4.171113 0.000000 34 H 12.122682 5.034237 3.726914 0.000000 35 H 13.254153 6.165316 7.349970 4.269440 0.000000 36 H 8.623235 6.777747 5.412437 4.542416 5.796688 37 H 6.590342 10.710708 7.238531 7.123371 10.072689 38 H 4.574265 12.489095 9.236261 9.011759 11.438888 39 H 2.672111 14.619687 11.574443 11.190868 13.136272 40 H 2.674665 13.299035 11.366455 10.400393 11.006844 41 H 4.590907 10.887119 8.945294 7.977560 8.887008 42 H 10.862198 4.595438 3.827740 4.467149 6.137372 43 H 10.685562 5.137969 2.759107 4.462650 7.245610 36 37 38 39 40 36 H 0.000000 37 H 5.536364 0.000000 38 H 6.598413 2.212935 0.000000 39 H 8.316319 4.654950 2.449282 0.000000 40 H 6.544714 6.326852 4.961166 4.307929 0.000000 41 H 4.117763 4.799551 4.302761 4.958669 2.476163 42 H 2.657340 7.067359 8.443053 10.352687 8.876867 43 H 3.307816 6.050686 7.648161 9.760632 9.055178 41 42 43 41 H 0.000000 42 H 6.524167 0.000000 43 H 6.697429 1.779822 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): 0.3202660 0.0586002 0.0552689 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 2805.8994167415 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 : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.96D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-102033.chk" B after Tr= 0.000050 0.010291 -0.005053 Rot= 1.000000 -0.000403 0.000199 -0.000161 Ang= -0.05 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= 37594800. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1993. Iteration 1 A*A^-1 deviation from orthogonality is 2.08D-15 for 2652 2525. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1993. Iteration 1 A^-1*A deviation from orthogonality is 1.99D-15 for 2859 2610. Error on total polarization charges = 0.00578 SCF Done: E(RPBE1PBE) = -1753.08723957 A.U. after 15 cycles NFock= 15 Conv=0.45D-08 -V/T= 2.0069 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 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 0.001007173 -0.000397347 -0.002200767 2 9 -0.000010261 0.001143011 0.001506363 3 9 0.002542088 0.002619941 -0.002341327 4 8 0.006047985 0.001390576 0.000867301 5 1 -0.006147214 0.000237941 -0.000545116 6 7 0.000042446 -0.002433846 0.000835728 7 7 -0.000269797 0.003597975 0.001579663 8 7 0.000931029 0.002906193 -0.001255152 9 7 -0.000416021 -0.001358498 0.001054552 10 7 0.000189370 -0.000252943 -0.000687262 11 6 -0.001409214 -0.003716013 0.006311514 12 6 0.001427981 0.000688673 -0.005565659 13 6 -0.001186813 -0.000469194 -0.003155657 14 6 -0.001170810 0.002578928 -0.000261621 15 6 0.000301729 0.000683169 0.000523605 16 6 -0.000360557 0.000168085 0.000759693 17 6 -0.000054825 0.000607501 -0.002116592 18 6 0.001212905 -0.001258578 -0.000146357 19 6 -0.001166909 -0.001583465 -0.000378882 20 6 -0.000754086 -0.001272033 -0.000201858 21 6 -0.000420616 -0.002347873 0.003330960 22 6 0.000912604 0.000938830 -0.001461752 23 6 -0.001190423 0.000885426 0.001543559 24 6 0.000230607 -0.000144413 0.000593977 25 6 0.000191326 -0.000380720 -0.000437842 26 6 -0.000217441 0.001923431 -0.000332106 27 6 0.000078666 0.001494399 -0.001017468 28 6 -0.000228381 0.000203009 0.000836482 29 6 0.000126148 -0.002132186 0.000346675 30 6 0.000268242 -0.001271585 -0.000324717 31 6 -0.000405600 0.000477707 0.001555891 32 1 -0.000057323 -0.000023077 -0.000039467 33 1 -0.000066925 -0.000914205 -0.000417743 34 1 0.000461503 -0.000638550 -0.000125964 35 1 -0.000314248 0.000118461 -0.000151955 36 1 -0.000734405 -0.001785554 0.000454694 37 1 -0.000275379 -0.000188977 0.000599644 38 1 0.000247153 -0.000827309 -0.000416057 39 1 -0.000194059 0.000032853 0.000880975 40 1 -0.000183732 0.000454918 0.000546218 41 1 0.000242518 -0.000054042 -0.000857536 42 1 -0.000100963 0.001110576 -0.000399149 43 1 0.000874527 -0.000811195 0.000710511 ------------------------------------------------------------------- Cartesian Forces: Max 0.006311514 RMS 0.001582118 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007120185 RMS 0.001523606 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= 9.32D-04 DEPred=-3.70D-04 R=-2.52D+00 Trust test=-2.52D+00 RLast= 2.95D-01 DXMaxT set to 1.92D-01 ITU= -1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00231 0.00931 0.01131 0.01147 0.01196 Eigenvalues --- 0.01444 0.01551 0.01561 0.01600 0.01692 Eigenvalues --- 0.01694 0.01717 0.01796 0.01834 0.01957 Eigenvalues --- 0.02043 0.02077 0.02078 0.02107 0.02139 Eigenvalues --- 0.02147 0.02181 0.02181 0.02181 0.02200 Eigenvalues --- 0.02212 0.02215 0.02223 0.02256 0.02259 Eigenvalues --- 0.02275 0.02325 0.02457 0.02464 0.02523 Eigenvalues --- 0.02560 0.03299 0.04389 0.05518 0.06593 Eigenvalues --- 0.06851 0.07669 0.09373 0.12712 0.14117 Eigenvalues --- 0.15977 0.15990 0.15998 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16008 0.16084 Eigenvalues --- 0.16650 0.17726 0.20027 0.22002 0.22079 Eigenvalues --- 0.22175 0.22975 0.23459 0.23607 0.23658 Eigenvalues --- 0.23756 0.24101 0.24659 0.24965 0.24972 Eigenvalues --- 0.24983 0.24990 0.24998 0.24999 0.25000 Eigenvalues --- 0.26023 0.26369 0.27713 0.28128 0.30689 Eigenvalues --- 0.34344 0.34555 0.34952 0.34979 0.35305 Eigenvalues --- 0.35356 0.35364 0.35381 0.35441 0.35518 Eigenvalues --- 0.35605 0.35782 0.35794 0.35871 0.36195 Eigenvalues --- 0.39839 0.41019 0.41684 0.42465 0.42652 Eigenvalues --- 0.42927 0.44091 0.44529 0.45496 0.45624 Eigenvalues --- 0.46112 0.46715 0.46763 0.46954 0.47634 Eigenvalues --- 0.48285 0.48864 0.51691 0.51858 0.52324 Eigenvalues --- 0.54080 0.54102 0.54607 0.55967 0.57337 Eigenvalues --- 0.59660 0.63103 1.26744 RFO step: Lambda=-1.72024107D-04 EMin= 2.30699391D-03 Quartic linear search produced a step of -0.76464. Iteration 1 RMS(Cart)= 0.05665075 RMS(Int)= 0.00145444 Iteration 2 RMS(Cart)= 0.00231886 RMS(Int)= 0.00001207 Iteration 3 RMS(Cart)= 0.00000327 RMS(Int)= 0.00001191 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001191 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34568 0.00049 0.00557 -0.00226 0.00331 3.34899 R2 3.18971 0.00261 0.01055 -0.00182 0.00873 3.19843 R3 2.53991 -0.00161 -0.00558 0.00139 -0.00419 2.53572 R4 2.57694 0.00132 -0.00733 0.00352 -0.00381 2.57313 R5 1.81478 0.00599 0.00890 0.00010 0.00900 1.82378 R6 2.66041 -0.00162 0.00411 -0.00357 0.00054 2.66095 R7 2.56880 -0.00061 -0.00084 -0.00025 -0.00109 2.56771 R8 2.49740 -0.00494 -0.00530 -0.00109 -0.00638 2.49102 R9 2.55353 -0.00296 -0.00032 -0.00209 -0.00241 2.55112 R10 2.49434 -0.00017 -0.00091 0.00024 -0.00067 2.49367 R11 2.54123 0.00309 0.00434 0.00050 0.00484 2.54607 R12 2.72310 -0.00126 -0.00342 0.00034 -0.00308 2.72003 R13 2.52905 0.00087 -0.00228 0.00154 -0.00074 2.52831 R14 2.53623 0.00011 0.00269 -0.00105 0.00164 2.53787 R15 2.19609 -0.00076 -0.00048 -0.00002 -0.00050 2.19559 R16 2.04296 0.00001 0.00068 -0.00036 0.00032 2.04329 R17 2.03974 0.00056 0.00152 -0.00010 0.00142 2.04116 R18 2.92196 0.00045 -0.00114 0.00172 0.00057 2.92253 R19 2.05474 0.00099 0.00176 -0.00045 0.00130 2.05604 R20 2.06221 0.00137 0.00301 0.00029 0.00330 2.06552 R21 2.96721 0.00095 -0.00050 0.00122 0.00071 2.96792 R22 2.78298 0.00213 0.00139 0.00032 0.00170 2.78468 R23 2.63969 0.00073 0.00112 0.00064 0.00177 2.64146 R24 2.63779 0.00112 -0.00028 0.00066 0.00038 2.63816 R25 2.62055 0.00018 0.00077 -0.00039 0.00039 2.62093 R26 2.04594 0.00066 0.00126 -0.00006 0.00120 2.04714 R27 2.64522 -0.00251 -0.00002 -0.00231 -0.00233 2.64289 R28 2.60258 -0.00112 -0.00771 0.00236 -0.00536 2.59723 R29 2.05683 0.00035 0.00037 0.00020 0.00057 2.05740 R30 2.57948 0.00032 -0.00311 0.00147 -0.00165 2.57783 R31 2.61672 0.00039 0.00269 -0.00083 0.00186 2.61858 R32 2.05133 -0.00174 -0.00072 -0.00057 -0.00129 2.05004 R33 2.64314 -0.00069 -0.00541 0.00172 -0.00369 2.63945 R34 2.04206 0.00053 0.00100 0.00014 0.00114 2.04320 R35 2.78038 -0.00005 -0.00018 0.00003 -0.00015 2.78023 R36 2.64854 -0.00064 -0.00094 -0.00015 -0.00109 2.64745 R37 2.64994 -0.00132 -0.00113 -0.00071 -0.00185 2.64809 R38 2.61657 0.00112 0.00054 0.00074 0.00128 2.61785 R39 2.04759 0.00090 0.00218 0.00004 0.00222 2.04981 R40 2.64871 -0.00100 -0.00077 -0.00058 -0.00135 2.64736 R41 2.04746 0.00067 0.00161 0.00004 0.00165 2.04911 R42 2.64877 -0.00061 -0.00074 -0.00023 -0.00097 2.64781 R43 2.70043 0.00092 0.00083 0.00055 0.00138 2.70181 R44 2.61528 0.00135 0.00108 0.00070 0.00178 2.61706 R45 2.04794 0.00055 0.00149 -0.00005 0.00144 2.04938 R46 2.04725 0.00065 0.00124 0.00019 0.00143 2.04868 A1 1.55433 0.00024 -0.00096 0.00086 -0.00014 1.55419 A2 1.91455 -0.00264 -0.01362 0.00015 -0.01347 1.90109 A3 1.79374 -0.00288 -0.00360 -0.00460 -0.00821 1.78553 A4 1.79290 -0.00405 -0.00448 -0.00522 -0.00970 1.78320 A5 1.91422 0.00123 -0.00019 0.00260 0.00240 1.91662 A6 2.11520 -0.00204 -0.00475 -0.00128 -0.00602 2.10917 A7 2.25290 0.00081 0.00476 -0.00119 0.00358 2.25648 A8 1.95463 0.00136 0.00311 0.00055 0.00365 1.95828 A9 2.00120 0.00469 0.00618 0.00609 0.01227 2.01347 A10 2.15646 -0.00238 -0.00370 -0.00283 -0.00654 2.14992 A11 2.12550 -0.00231 -0.00248 -0.00327 -0.00575 2.11976 A12 1.92271 0.00101 0.00209 0.00114 0.00323 1.92594 A13 2.22175 -0.00134 -0.00384 -0.00151 -0.00535 2.21640 A14 2.13873 0.00033 0.00175 0.00037 0.00212 2.14085 A15 1.95370 0.00207 0.00547 0.00069 0.00616 1.95986 A16 1.88283 -0.00091 -0.00438 -0.00096 -0.00535 1.87748 A17 1.91033 -0.00058 0.00141 -0.00135 0.00006 1.91039 A18 1.92233 -0.00078 -0.00170 -0.00017 -0.00187 1.92045 A19 1.88235 -0.00024 -0.00130 0.00116 -0.00014 1.88221 A20 1.91223 0.00045 0.00052 0.00063 0.00115 1.91337 A21 1.83837 0.00247 -0.00106 -0.00084 -0.00187 1.83650 A22 1.95554 -0.00197 -0.00777 -0.00055 -0.00829 1.94725 A23 1.97052 -0.00387 -0.00871 -0.00702 -0.01571 1.95481 A24 1.92783 -0.00261 -0.00156 0.00370 0.00211 1.92993 A25 1.93987 0.00060 0.01046 0.00103 0.01143 1.95131 A26 1.83399 0.00514 0.00854 0.00383 0.01232 1.84630 A27 2.09384 -0.00587 -0.00216 -0.00309 -0.00525 2.08859 A28 2.11811 0.00712 -0.00096 0.00597 0.00502 2.12313 A29 2.06996 -0.00129 0.00255 -0.00282 -0.00025 2.06972 A30 2.07763 0.00131 0.00478 0.00004 0.00487 2.08250 A31 2.13165 -0.00087 -0.00151 0.00104 -0.00046 2.13119 A32 2.07245 -0.00043 -0.00402 -0.00090 -0.00491 2.06754 A33 2.06480 0.00072 0.00353 -0.00032 0.00318 2.06798 A34 2.09224 -0.00043 -0.00025 -0.00070 -0.00097 2.09127 A35 2.12495 -0.00031 -0.00375 0.00079 -0.00296 2.12200 A36 2.05746 -0.00029 -0.00936 0.00323 -0.00612 2.05133 A37 2.07301 0.00011 0.00495 -0.00200 0.00295 2.07595 A38 2.15085 0.00018 0.00389 -0.00125 0.00263 2.15348 A39 2.11363 0.00190 0.02207 -0.00674 0.01531 2.12894 A40 2.06071 0.00354 0.00795 0.00005 0.00798 2.06870 A41 2.10453 -0.00225 0.00843 -0.00588 0.00253 2.10706 A42 2.11756 -0.00135 -0.01691 0.00566 -0.01128 2.10628 A43 2.23441 -0.00290 -0.00111 -0.00409 -0.00521 2.22920 A44 2.04100 0.00230 0.00305 0.00161 0.00466 2.04566 A45 2.00777 0.00060 -0.00199 0.00248 0.00049 2.00827 A46 1.96894 -0.00110 -0.00201 -0.00045 -0.00248 1.96646 A47 2.19065 -0.00058 -0.00059 -0.00155 -0.00213 2.18852 A48 2.12182 0.00170 0.00298 0.00211 0.00509 2.12690 A49 1.94649 -0.00022 -0.00099 0.00017 -0.00086 1.94564 A50 2.09772 0.00054 0.00259 0.00003 0.00262 2.10034 A51 2.23886 -0.00032 -0.00159 -0.00007 -0.00167 2.23719 A52 2.00029 -0.00027 0.00087 -0.00102 -0.00018 2.00012 A53 2.09557 -0.00040 -0.00336 0.00099 -0.00237 2.09320 A54 2.18729 0.00067 0.00248 -0.00000 0.00248 2.18977 A55 2.11871 0.00144 0.00391 0.00062 0.00454 2.12325 A56 2.08226 -0.00056 -0.00082 -0.00049 -0.00131 2.08094 A57 2.08222 -0.00088 -0.00310 -0.00013 -0.00322 2.07899 A58 2.10408 0.00056 0.00198 0.00006 0.00204 2.10612 A59 2.10929 -0.00062 -0.00298 0.00000 -0.00298 2.10631 A60 2.06979 0.00006 0.00100 -0.00007 0.00093 2.07073 A61 2.08760 0.00062 0.00223 0.00005 0.00228 2.08988 A62 2.09903 0.00030 0.00163 0.00029 0.00193 2.10096 A63 2.09655 -0.00093 -0.00386 -0.00034 -0.00421 2.09235 A64 2.10053 -0.00146 -0.00510 -0.00017 -0.00527 2.09527 A65 2.09031 0.00061 0.00205 0.00015 0.00220 2.09251 A66 2.09234 0.00085 0.00305 0.00002 0.00307 2.09541 A67 2.08608 0.00101 0.00368 0.00012 0.00381 2.08988 A68 2.09664 -0.00101 -0.00422 -0.00026 -0.00448 2.09215 A69 2.10047 -0.00001 0.00054 0.00014 0.00068 2.10115 A70 2.10586 0.00014 0.00031 0.00006 0.00037 2.10623 A71 2.07975 -0.00069 -0.00347 -0.00010 -0.00357 2.07618 A72 2.09758 0.00055 0.00316 0.00004 0.00320 2.10078 A73 3.14052 0.00002 0.00060 -0.00254 -0.00195 3.13857 A74 3.14143 -0.00000 0.00005 -0.00041 -0.00036 3.14107 D1 -0.01141 0.00029 0.00226 0.00907 0.01132 -0.00009 D2 3.06677 0.00064 0.00961 0.01098 0.02057 3.08734 D3 0.00652 -0.00035 -0.00333 -0.01039 -0.01374 -0.00722 D4 3.13311 -0.00012 -0.00293 -0.00230 -0.00522 3.12789 D5 -2.89839 0.00118 0.00013 -0.00174 -0.00159 -2.89999 D6 -0.80171 -0.00152 -0.00664 0.00191 -0.00474 -0.80646 D7 1.26492 0.00105 -0.00698 0.00162 -0.00536 1.25957 D8 0.00157 0.00010 0.00028 0.00259 0.00288 0.00445 D9 3.13623 0.00006 0.00049 0.00076 0.00125 3.13748 D10 -0.00477 -0.00004 -0.00066 -0.00099 -0.00164 -0.00642 D11 3.13980 -0.00014 -0.00319 -0.00077 -0.00395 3.13584 D12 -0.00509 0.00008 -0.00061 0.00222 0.00160 -0.00348 D13 -3.10569 0.00004 0.00320 -0.00071 0.00250 -3.10319 D14 0.00217 -0.00011 0.00021 -0.00302 -0.00281 -0.00064 D15 -3.13263 -0.00007 0.00002 -0.00122 -0.00121 -3.13384 D16 0.00651 -0.00001 0.00086 -0.00076 0.00010 0.00661 D17 -3.13790 0.00009 0.00325 -0.00097 0.00228 -3.13562 D18 3.10292 -0.00004 -0.00367 0.00248 -0.00119 3.10174 D19 -0.04148 0.00005 -0.00129 0.00227 0.00099 -0.04049 D20 1.78890 -0.00032 -0.00577 0.00202 -0.00375 1.78514 D21 -0.32873 -0.00002 -0.00411 0.00245 -0.00166 -0.33039 D22 -2.40825 0.00030 -0.00297 0.00302 0.00004 -2.40821 D23 -1.30297 -0.00036 -0.00093 -0.00163 -0.00256 -1.30553 D24 2.86259 -0.00007 0.00073 -0.00120 -0.00047 2.86212 D25 0.78307 0.00026 0.00187 -0.00063 0.00123 0.78430 D26 0.01317 -0.00012 -0.00046 -0.00500 -0.00547 0.00770 D27 -3.06784 -0.00037 -0.00736 -0.00669 -0.01406 -3.08190 D28 -0.00827 -0.00016 -0.00219 -0.00313 -0.00533 -0.01360 D29 -3.14144 -0.00003 -0.00093 0.00117 0.00023 -3.14120 D30 1.13328 0.00044 0.00396 0.01074 0.01471 1.14799 D31 -0.98158 0.00274 0.01473 0.00988 0.02461 -0.95697 D32 -3.01021 -0.00235 -0.00132 0.00226 0.00093 -3.00929 D33 -3.05522 0.00012 0.00086 0.00986 0.01072 -3.04450 D34 1.11310 0.00242 0.01162 0.00900 0.02062 1.13372 D35 -0.91553 -0.00268 -0.00443 0.00138 -0.00306 -0.91859 D36 -0.96912 0.00006 -0.00028 0.01122 0.01094 -0.95818 D37 -3.08399 0.00236 0.01048 0.01036 0.02085 -3.06314 D38 1.17057 -0.00273 -0.00557 0.00274 -0.00284 1.16773 D39 -0.12423 0.00097 0.07918 -0.01791 0.06127 -0.06297 D40 3.07230 0.00183 0.08988 -0.01909 0.07080 -3.14008 D41 1.91948 0.00113 0.07207 -0.01691 0.05512 1.97460 D42 -1.16717 0.00199 0.08276 -0.01809 0.06466 -1.10251 D43 -2.27015 0.00349 0.08881 -0.01150 0.07732 -2.19283 D44 0.92638 0.00434 0.09951 -0.01268 0.08686 1.01324 D45 0.10736 0.00070 0.00381 -0.00997 -0.00616 0.10120 D46 -3.03304 0.00091 0.01249 -0.00792 0.00457 -3.02847 D47 -1.95403 -0.00029 0.00385 -0.00494 -0.00108 -1.95511 D48 1.18875 -0.00008 0.01254 -0.00290 0.00965 1.19840 D49 2.24361 -0.00055 -0.00519 -0.01220 -0.01740 2.22621 D50 -0.89679 -0.00034 0.00350 -0.01015 -0.00667 -0.90346 D51 -3.11073 0.00001 0.00583 0.00050 0.00633 -3.10441 D52 -0.02787 0.00022 -0.00752 0.00425 -0.00328 -0.03115 D53 -0.02258 -0.00055 -0.00471 0.00192 -0.00275 -0.02532 D54 3.06029 -0.00034 -0.01806 0.00567 -0.01235 3.04794 D55 0.05209 0.00207 0.01089 0.00544 0.01635 0.06845 D56 -3.11885 -0.00058 -0.00427 -0.00122 -0.00548 -3.12433 D57 -3.03529 0.00306 0.02162 0.00429 0.02595 -3.00934 D58 0.07695 0.00041 0.00647 -0.00237 0.00411 0.08106 D59 3.12881 0.00074 0.00833 0.00490 0.01323 -3.14114 D60 -0.06535 0.00015 -0.00106 -0.00018 -0.00123 -0.06659 D61 0.04393 0.00056 0.02113 0.00121 0.02235 0.06628 D62 3.13295 -0.00003 0.01174 -0.00387 0.00788 3.14084 D63 -3.09618 -0.00031 -0.00597 -0.00583 -0.01180 -3.10798 D64 0.10902 -0.00035 0.00213 -0.00544 -0.00331 0.10572 D65 0.09879 0.00025 0.00343 -0.00069 0.00274 0.10153 D66 -2.97919 0.00021 0.01153 -0.00030 0.01123 -2.96796 D67 -0.04391 -0.00035 -0.00133 0.00015 -0.00117 -0.04508 D68 3.03102 -0.00031 -0.00981 -0.00028 -0.01008 3.02094 D69 3.06828 -0.00267 -0.01929 -0.00541 -0.02466 3.04362 D70 -0.04323 -0.00005 -0.00372 0.00131 -0.00242 -0.04565 D71 0.08400 -0.00013 -0.00140 -0.00078 -0.00218 0.08182 D72 -3.12621 0.00015 0.00639 0.00119 0.00759 -3.11863 D73 -3.05877 -0.00034 -0.00992 -0.00279 -0.01271 -3.07148 D74 0.01420 -0.00006 -0.00212 -0.00082 -0.00295 0.01126 D75 -0.00058 0.00037 0.00391 0.01017 0.01408 0.01350 D76 3.13208 0.00022 0.00253 0.00561 0.00813 3.14020 D77 -3.12566 0.00011 0.00342 0.00125 0.00468 -3.12098 D78 0.00700 -0.00004 0.00204 -0.00331 -0.00127 0.00573 D79 -3.05001 -0.00008 0.00175 -0.00434 -0.00260 -3.05260 D80 0.09104 -0.00009 0.00155 -0.00423 -0.00268 0.08837 D81 0.10097 0.00007 0.00318 0.00046 0.00363 0.10461 D82 -3.04116 0.00006 0.00298 0.00057 0.00355 -3.03761 D83 -3.13893 -0.00000 0.00051 -0.00013 0.00037 -3.13855 D84 0.00957 0.00002 0.00174 -0.00034 0.00140 0.01098 D85 0.00321 0.00001 0.00070 -0.00025 0.00045 0.00366 D86 -3.13148 0.00003 0.00194 -0.00046 0.00148 -3.13000 D87 3.13984 -0.00002 -0.00084 -0.00005 -0.00089 3.13895 D88 -0.00075 -0.00002 -0.00108 0.00013 -0.00095 -0.00170 D89 -0.00228 -0.00003 -0.00103 0.00007 -0.00097 -0.00325 D90 3.14031 -0.00002 -0.00127 0.00025 -0.00103 3.13928 D91 -0.00178 0.00001 0.00011 0.00019 0.00030 -0.00148 D92 -3.14069 0.00001 0.00040 0.00005 0.00045 -3.14024 D93 3.13306 -0.00001 -0.00112 0.00040 -0.00072 3.13234 D94 -0.00585 -0.00001 -0.00083 0.00026 -0.00057 -0.00642 D95 -0.00060 -0.00002 -0.00061 0.00005 -0.00056 -0.00116 D96 -3.14133 -0.00000 -0.00018 0.00009 -0.00009 -3.14141 D97 3.13832 -0.00002 -0.00089 0.00019 -0.00070 3.13762 D98 -0.00241 -0.00000 -0.00046 0.00023 -0.00022 -0.00264 D99 0.00151 -0.00000 0.00029 -0.00023 0.00006 0.00156 D100 -3.14127 0.00001 0.00047 -0.00004 0.00043 -3.14084 D101 -3.14095 -0.00002 -0.00015 -0.00027 -0.00042 -3.14137 D102 -0.00054 -0.00000 0.00003 -0.00008 -0.00005 -0.00059 D103 -0.00005 0.00002 0.00054 0.00017 0.00071 0.00067 D104 3.14053 0.00002 0.00079 -0.00002 0.00077 3.14130 D105 -3.14045 0.00001 0.00037 -0.00002 0.00035 -3.14011 D106 0.00013 0.00001 0.00061 -0.00021 0.00040 0.00053 Item Value Threshold Converged? Maximum Force 0.007120 0.000002 NO RMS Force 0.001524 0.000001 NO Maximum Displacement 0.348586 0.000006 NO RMS Displacement 0.056977 0.000004 NO Predicted change in Energy=-2.517587D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.183153 5.353412 7.720175 2 9 0 -0.310140 7.405542 1.456854 3 9 0 2.962995 10.177948 4.806630 4 8 0 2.729787 5.932706 5.052774 5 1 0 1.781328 5.755689 5.030061 6 7 0 5.122849 6.093802 1.604187 7 7 0 4.911772 8.152030 2.522265 8 7 0 4.746145 7.193306 3.458161 9 7 0 1.891925 7.721080 8.753535 10 7 0 -0.105604 9.157595 15.945196 11 6 0 5.133732 7.441651 1.432574 12 6 0 4.870349 5.976727 2.892662 13 6 0 4.429213 7.537601 4.819344 14 6 0 2.932773 7.323020 5.145532 15 6 0 2.028257 8.107649 4.129237 16 6 0 1.221150 7.401177 3.232958 17 6 0 0.459018 8.100433 2.308950 18 6 0 0.416927 9.498340 2.302162 19 6 0 1.253667 10.163344 3.166218 20 6 0 2.062502 9.500568 4.042213 21 6 0 2.583028 7.844279 6.478737 22 6 0 2.211586 7.121384 7.601052 23 6 0 1.734221 5.498327 9.345644 24 6 0 1.634212 6.837079 9.731149 25 6 0 1.263696 7.313632 11.072846 26 6 0 1.090004 6.429045 12.145253 27 6 0 0.737448 6.899691 13.399553 28 6 0 0.554052 8.274036 13.599876 29 6 0 0.728333 9.167728 12.534894 30 6 0 1.080355 8.686621 11.284883 31 6 0 0.190382 8.763316 14.893129 32 1 0 5.317961 7.915206 0.478148 33 1 0 4.769964 5.059727 3.454553 34 1 0 1.216200 6.318638 3.192719 35 1 0 -0.315076 10.000366 1.671712 36 1 0 2.604098 8.920736 6.611626 37 1 0 1.557948 4.615447 9.944370 38 1 0 1.235962 5.362465 12.012208 39 1 0 0.605483 6.210847 14.226524 40 1 0 0.586302 10.231128 12.693378 41 1 0 1.217551 9.368998 10.453709 42 1 0 4.696287 8.582269 4.964633 43 1 0 5.013211 6.911415 5.498712 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.046768 0.000000 3 F 5.689732 5.442486 0.000000 4 O 2.783779 4.933664 4.258761 0.000000 5 H 2.749547 4.456911 4.582862 0.965103 0.000000 6 N 6.826075 5.591041 5.621464 4.200648 4.797571 7 N 6.503530 5.381515 3.622210 4.011225 4.672383 8 N 5.302726 5.442086 3.729086 2.863146 3.650719 9 N 2.599711 7.628251 4.770896 4.194750 4.211799 10 N 9.346721 14.595327 11.598494 11.708297 11.587651 11 C 7.252626 5.444046 4.856303 4.600186 5.198364 12 C 5.560075 5.562421 4.995151 3.041386 3.762895 13 C 4.269695 5.812507 3.020164 2.349090 3.198578 14 C 3.327172 4.912193 2.875131 1.408112 1.948251 15 C 4.528207 3.619763 2.370387 2.464841 2.530647 16 C 5.025327 2.345083 3.636059 2.782826 2.500201 17 C 6.308735 1.341844 4.101753 4.169413 3.827633 18 C 7.046620 2.371282 3.635476 5.062502 4.828090 19 C 6.688641 3.601790 2.369170 4.861720 4.814536 20 C 5.544445 4.086887 1.361641 3.767777 3.883171 21 C 2.811670 5.812247 2.895915 2.389355 2.665256 22 C 1.772209 6.647632 4.209037 2.859232 2.942828 23 C 1.692539 8.369581 6.634107 4.428157 4.323507 24 C 2.558637 8.518663 6.097373 4.889312 4.826104 25 C 3.991023 9.744368 7.096294 6.348043 6.261819 26 C 4.683297 10.823854 8.450903 7.296472 7.180341 27 C 6.061054 11.999224 9.462470 8.635578 8.511570 28 C 6.764237 12.204675 9.313918 9.125163 9.016097 29 C 6.312451 11.265288 8.108041 8.393647 8.311037 30 C 5.003357 10.008236 6.909135 7.010268 6.942947 31 C 8.188397 13.513976 10.555852 10.549574 10.433458 32 H 8.296793 5.735255 5.422327 5.617486 6.155582 33 H 4.997337 5.941474 5.593696 2.734726 3.449425 34 H 4.729114 2.554271 4.533241 2.428928 2.003024 35 H 8.026160 2.603710 4.539273 6.103165 5.804369 36 H 3.759239 6.112304 2.228766 3.372556 3.632604 37 H 2.425390 9.127558 7.701425 5.199625 5.049801 38 H 4.395315 10.861864 8.836960 7.140757 7.014444 39 H 6.749579 12.858077 10.489526 9.420602 9.282496 40 H 7.146663 11.620973 8.237250 9.024953 8.954555 41 H 4.952729 9.334474 5.965776 6.577619 6.541392 42 H 4.932988 6.225232 2.361240 3.300769 4.060889 43 H 3.920651 6.702152 3.918239 2.524036 3.464159 6 7 8 9 10 6 N 0.000000 7 N 2.263564 0.000000 8 N 2.188158 1.349994 0.000000 9 N 8.012495 6.937862 6.038717 0.000000 10 N 15.568818 14.365247 13.539718 7.600900 0.000000 11 C 1.358774 1.319594 2.077234 8.011483 15.524539 12 C 1.318192 2.207000 1.347323 6.801736 14.326433 13 C 3.592063 2.426305 1.439376 4.685014 12.123264 14 C 4.341489 3.388986 2.480396 3.776176 11.367944 15 C 4.473025 3.301362 2.945044 4.642430 12.052910 16 C 4.425536 3.832695 3.538293 5.570373 12.901407 17 C 5.125873 4.458159 4.530235 6.612853 13.688813 18 C 5.850106 4.697299 5.039012 6.852334 13.657288 19 C 5.828524 4.223955 4.593883 6.131080 12.890362 20 C 5.188039 3.499591 3.586993 5.039071 12.103691 21 C 5.768543 4.601242 3.771832 2.380653 9.928112 22 C 6.744906 5.843570 4.857232 1.337923 8.896082 23 C 8.471572 7.981069 6.826939 2.305665 7.767193 24 C 8.875278 8.027422 7.011520 1.342982 6.857560 25 C 10.297405 9.334014 8.374089 2.437189 5.386555 26 C 11.291160 10.496499 9.456058 3.717012 4.828461 27 C 12.609990 11.717881 10.723206 4.857260 3.505591 28 C 13.020133 11.904540 11.027058 5.057933 2.591592 29 C 12.175432 10.898879 10.120684 4.212531 3.510799 30 C 10.806495 9.578571 8.770723 2.828186 4.831857 31 C 14.423990 13.255319 12.408803 6.455704 1.161856 32 H 2.150243 2.097496 3.119069 8.958652 16.437402 33 H 2.148881 3.232895 2.133716 6.591291 14.020694 34 H 4.223256 4.179484 3.646371 5.774610 13.131356 35 H 6.696031 5.608897 6.056975 7.760040 14.299878 36 H 6.277746 4.758061 4.185298 2.556197 9.721838 37 H 9.189815 8.879369 7.673387 3.342841 7.707686 38 H 11.134165 10.552358 9.425767 4.075818 5.627718 39 H 13.406852 12.621490 11.578772 5.821455 3.484652 40 H 12.675483 11.246505 10.574587 4.850500 3.493642 41 H 10.212360 8.833804 8.131563 2.461911 5.652597 42 H 4.203216 2.489318 2.049674 4.791855 11.998413 43 H 3.980934 3.226245 2.077170 4.581687 11.848064 11 12 13 14 15 11 C 0.000000 12 C 2.085001 0.000000 13 C 3.460601 2.518537 0.000000 14 C 4.317910 3.262228 1.546537 0.000000 15 C 4.166476 3.761308 2.562380 1.570556 0.000000 16 C 4.307124 3.932113 3.581466 2.567820 1.397799 17 C 4.801560 4.930587 4.730888 3.843180 2.403333 18 C 5.218659 5.708188 5.126317 4.375642 2.805103 19 C 5.046587 5.539223 4.439757 3.847664 2.398599 20 C 4.525683 4.650046 3.171513 2.591602 1.396055 21 C 5.668505 4.645376 2.501206 1.473590 2.428433 22 C 6.833127 5.527042 3.581760 2.567167 3.613838 23 C 8.828921 7.190628 5.648806 4.733600 5.840027 24 C 9.026544 7.614309 5.694611 4.790646 5.757694 25 C 10.388860 9.039396 7.012628 6.157837 7.030557 26 C 11.495155 10.005301 8.127002 7.293222 8.243455 27 C 12.760471 11.328172 9.362481 8.551463 9.437378 28 C 13.027263 11.770832 9.625848 8.833950 9.586134 29 C 12.068488 10.968657 8.711117 7.928757 8.571385 30 C 10.726034 9.598799 7.371451 6.556103 7.241339 31 C 14.400348 13.178709 10.997782 10.227942 10.939335 32 H 1.081261 3.128568 4.447296 5.274873 4.918297 33 H 3.145519 1.080134 2.849320 3.370041 4.154755 34 H 4.439181 3.682356 3.802003 2.787271 2.176480 35 H 6.024427 6.676004 6.203311 5.457484 3.887546 36 H 5.950573 5.256784 2.907986 2.193206 2.674875 37 H 9.655275 7.908962 6.561177 5.678904 6.799445 38 H 11.464915 9.836270 8.164886 7.339903 8.384807 39 H 13.627365 12.111991 10.240910 9.440214 10.371950 40 H 12.460577 11.511169 9.166431 8.422173 8.940520 41 H 10.021578 9.056482 6.739055 5.941781 6.499784 42 H 3.737353 3.333499 1.088012 2.174492 2.835760 43 H 4.102335 2.772282 1.093025 2.149972 3.495195 16 17 18 19 20 16 C 0.000000 17 C 1.386938 0.000000 18 C 2.431306 1.398557 0.000000 19 C 2.763165 2.371071 1.374393 0.000000 20 C 2.402127 2.745130 2.394931 1.364131 0.000000 21 C 3.547694 4.686594 4.987152 4.256530 2.991804 22 C 4.487705 5.660069 6.078565 5.462498 4.283466 23 C 6.422539 7.610004 8.206461 7.757488 6.652224 24 C 6.535696 7.620118 7.984606 7.369340 6.296158 25 C 7.840493 8.835861 9.078263 8.404506 7.406118 26 C 8.966117 9.997227 10.332475 9.725988 8.720050 27 C 10.190442 11.158888 11.402096 10.753560 9.802048 28 C 10.424965 11.292661 11.364685 10.626390 9.753396 29 C 9.481013 10.285018 10.242806 9.436065 8.603280 30 C 8.155102 9.016488 9.043688 8.253694 7.354141 31 C 11.784630 12.604489 12.614437 11.857955 11.035885 32 H 4.963573 5.195717 5.463833 5.366408 5.080743 33 H 4.257414 5.398385 6.322833 6.204386 5.234192 34 H 1.083298 2.128184 3.397416 3.844980 3.400375 35 H 3.399010 2.148264 1.088727 2.172801 3.394399 36 H 3.954365 4.877221 4.867116 3.903662 2.689129 37 H 7.274392 8.464776 9.140455 8.764423 7.678180 38 H 9.012868 10.112039 10.585899 10.064804 9.018198 39 H 11.074946 12.067335 12.370674 11.763195 10.801175 40 H 9.895009 10.601529 10.418398 9.550745 8.806562 41 H 7.484089 8.277786 8.191791 7.330745 6.468272 42 H 4.058356 5.023870 5.122583 4.193534 2.937849 43 H 4.444461 5.685862 6.167328 5.490878 4.187098 21 22 23 24 25 21 C 0.000000 22 C 1.385691 0.000000 23 C 3.800411 2.430183 0.000000 24 C 3.534529 2.225198 1.396737 0.000000 25 C 4.809165 3.603999 2.549501 1.471236 0.000000 26 C 6.028384 4.731495 3.019779 2.508097 1.400971 27 C 7.224687 5.987057 4.403585 3.776942 2.421125 28 C 7.417012 6.329449 5.214964 4.265986 2.794969 29 C 6.470584 5.543498 4.964639 3.756797 2.421130 30 C 5.105547 4.159358 3.788589 2.478235 1.401311 31 C 8.796100 7.743100 6.619530 5.695706 4.224707 32 H 6.594843 7.811241 9.864937 10.017505 11.359868 33 H 4.656405 5.290480 6.641766 7.237927 8.684031 34 H 3.872171 4.590053 6.228943 6.572259 7.942838 35 H 6.012920 7.059011 9.130017 8.874719 9.904160 36 H 1.084833 2.090621 4.465918 3.874756 4.927672 37 H 4.846315 3.492578 1.081214 2.233144 2.939429 38 H 6.212350 4.848086 2.716116 2.745235 2.165692 39 H 8.161311 6.877902 5.060112 4.653907 3.405153 40 H 6.950232 6.184161 5.909691 4.625200 3.405403 41 H 4.470985 3.765306 4.059169 2.665767 2.147089 42 H 2.702406 3.906229 6.121910 5.928041 7.120561 43 H 2.781451 3.508991 5.248569 5.416335 6.729904 26 27 28 29 30 26 C 0.000000 27 C 1.385306 0.000000 28 C 2.409806 1.400923 0.000000 29 C 2.789805 2.427284 1.401159 0.000000 30 C 2.415984 2.789719 2.409650 1.384887 0.000000 31 C 3.716041 2.450132 1.429739 2.452389 3.717173 32 H 12.498226 13.746821 13.964360 12.961429 11.633482 33 H 9.536530 10.888052 11.446977 10.754676 9.385182 34 H 8.954104 10.234563 10.609945 9.779139 8.432610 35 H 11.154535 12.176381 12.083737 10.944895 9.802357 36 H 6.254761 7.324272 7.311399 6.218088 4.920969 37 H 2.889982 4.222473 5.268378 5.303050 4.312717 38 H 1.084711 2.129861 3.385696 3.874393 3.406351 39 H 2.148036 1.084344 2.156868 3.408790 3.874043 40 H 3.874274 3.408812 2.157079 1.084486 2.147894 41 H 3.394247 3.873754 3.396695 2.147365 1.084117 42 H 8.318831 9.468439 9.582303 8.567162 7.282266 43 H 7.733094 8.983628 9.347175 8.541603 7.217928 31 32 33 34 35 31 C 0.000000 32 H 15.323284 0.000000 33 H 12.865852 4.160895 0.000000 34 H 11.997014 5.171303 3.779240 0.000000 35 H 13.288779 6.124018 7.310682 4.267715 0.000000 36 H 8.627520 6.782013 5.437415 4.515096 5.838658 37 H 6.600399 10.706796 7.254803 6.971545 10.047013 38 H 4.578071 12.498549 9.263599 8.871191 11.438606 39 H 2.670536 14.633187 11.606177 11.051219 13.146528 40 H 2.673973 13.302779 11.384301 10.294021 11.060870 41 H 4.596778 10.882955 8.954197 7.875702 8.937061 42 H 10.904631 4.578210 3.833286 4.513836 6.161825 43 H 10.721207 5.128990 2.768846 4.481772 7.251082 36 37 38 39 40 36 H 0.000000 37 H 5.544108 0.000000 38 H 6.610550 2.222085 0.000000 39 H 8.326142 4.667905 2.453662 0.000000 40 H 6.540362 6.327481 4.958824 4.302739 0.000000 41 H 4.109143 4.792864 4.299019 4.958092 2.481503 42 H 2.684101 7.098072 8.485829 10.399084 8.907536 43 H 3.328629 6.080640 7.687163 9.802733 9.076410 41 42 43 41 H 0.000000 42 H 6.546029 0.000000 43 H 6.708110 1.782536 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): 0.3185152 0.0583613 0.0553006 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 2805.0666716655 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 : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.93D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Lowest energy guess from the checkpoint file: "/tmp/Gau-102033.chk" B after Tr= 0.027480 -0.009928 0.005464 Rot= 0.999999 0.000119 -0.000069 -0.001132 Ang= 0.13 deg. B after Tr= 0.025917 -0.019663 0.010390 Rot= 0.999999 0.000521 -0.000255 -0.000906 Ang= 0.12 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= 37107867. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 2614. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 2942 550. Iteration 1 A^-1*A deviation from unit magnitude is 3.00D-15 for 56. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 3190 1092. Error on total polarization charges = 0.00579 SCF Done: E(RPBE1PBE) = -1753.08828669 A.U. after 11 cycles NFock= 11 Conv=0.92D-08 -V/T= 2.0069 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 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 -0.000350051 -0.000185232 -0.000010718 2 9 0.000053039 0.000186536 0.000136448 3 9 0.000334221 -0.000494988 0.000561489 4 8 0.001123832 -0.000237834 -0.000385247 5 1 -0.001102840 0.000003942 -0.000289470 6 7 -0.000230962 0.000458293 0.000282841 7 7 -0.000231970 -0.000441744 -0.000214171 8 7 -0.000021632 0.000209568 0.000774258 9 7 -0.000173955 -0.000278856 0.000343474 10 7 0.000055036 0.000011964 -0.000177944 11 6 0.000342384 0.000057849 -0.000478140 12 6 0.000129750 -0.000029935 -0.000133618 13 6 -0.000299187 0.000008875 -0.000382034 14 6 -0.000099654 0.000398924 -0.000376223 15 6 0.000466329 0.000221383 0.000585953 16 6 -0.000277030 -0.000044939 0.000258505 17 6 -0.000129990 0.000105303 -0.000190975 18 6 0.000147288 -0.000355183 0.000003086 19 6 -0.000226650 0.000001269 -0.000015177 20 6 0.000164562 -0.000596017 -0.000393337 21 6 0.000009119 0.000338709 0.000304814 22 6 0.000420055 0.000213084 -0.000204901 23 6 0.000354415 0.000004611 0.000301771 24 6 -0.000309595 0.000236436 -0.000163295 25 6 0.000022546 -0.000129452 -0.000079156 26 6 -0.000041998 0.000338899 -0.000005160 27 6 0.000040470 0.000188309 -0.000244692 28 6 -0.000034245 0.000148244 0.000110706 29 6 0.000052844 -0.000383976 -0.000027429 30 6 0.000027131 -0.000096497 0.000013177 31 6 -0.000099694 -0.000058349 0.000333805 32 1 0.000035308 0.000049685 -0.000160488 33 1 -0.000053002 -0.000163632 0.000036052 34 1 0.000084620 -0.000084049 -0.000192437 35 1 -0.000051292 0.000034513 -0.000052992 36 1 -0.000085077 0.000218780 -0.000146294 37 1 -0.000021628 -0.000022412 0.000146530 38 1 0.000048434 -0.000157026 -0.000066005 39 1 -0.000029596 -0.000010067 0.000145605 40 1 -0.000032255 0.000093967 0.000088894 41 1 0.000037511 -0.000005300 -0.000132779 42 1 -0.000056190 0.000346168 -0.000108215 43 1 0.000009601 -0.000099824 0.000203489 ------------------------------------------------------------------- Cartesian Forces: Max 0.001123832 RMS 0.000272831 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001468164 RMS 0.000286438 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= -1.15D-04 DEPred=-2.52D-04 R= 4.57D-01 Trust test= 4.57D-01 RLast= 1.17D-01 DXMaxT set to 1.92D-01 ITU= 0 -1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00232 0.00910 0.01134 0.01147 0.01196 Eigenvalues --- 0.01424 0.01539 0.01564 0.01654 0.01692 Eigenvalues --- 0.01700 0.01740 0.01795 0.01834 0.01968 Eigenvalues --- 0.02047 0.02078 0.02078 0.02108 0.02139 Eigenvalues --- 0.02147 0.02181 0.02182 0.02185 0.02212 Eigenvalues --- 0.02213 0.02215 0.02229 0.02256 0.02268 Eigenvalues --- 0.02288 0.02329 0.02461 0.02474 0.02523 Eigenvalues --- 0.02562 0.03268 0.04372 0.05500 0.06524 Eigenvalues --- 0.07169 0.07858 0.09446 0.12639 0.13337 Eigenvalues --- 0.15970 0.15992 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16003 0.16011 0.16175 Eigenvalues --- 0.16425 0.17292 0.19877 0.22002 0.22141 Eigenvalues --- 0.22342 0.22983 0.23460 0.23619 0.23674 Eigenvalues --- 0.23872 0.24097 0.24673 0.24950 0.24968 Eigenvalues --- 0.24978 0.24998 0.24998 0.25000 0.25355 Eigenvalues --- 0.26247 0.26777 0.27837 0.28214 0.34341 Eigenvalues --- 0.34501 0.34877 0.34955 0.35013 0.35308 Eigenvalues --- 0.35365 0.35384 0.35446 0.35516 0.35602 Eigenvalues --- 0.35739 0.35795 0.35850 0.35968 0.37493 Eigenvalues --- 0.39884 0.41018 0.41704 0.42322 0.42450 Eigenvalues --- 0.43975 0.44245 0.44781 0.45497 0.45633 Eigenvalues --- 0.46531 0.46719 0.46749 0.47321 0.48201 Eigenvalues --- 0.48531 0.49116 0.51679 0.52275 0.52419 Eigenvalues --- 0.54076 0.54188 0.54909 0.55875 0.57518 Eigenvalues --- 0.59712 0.63493 1.26768 RFO step: Lambda=-4.60345129D-05 EMin= 2.32345835D-03 Quartic linear search produced a step of -0.22197. Iteration 1 RMS(Cart)= 0.01080939 RMS(Int)= 0.00002302 Iteration 2 RMS(Cart)= 0.00004491 RMS(Int)= 0.00000132 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000132 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34899 0.00030 0.00088 -0.00074 0.00014 3.34913 R2 3.19843 0.00033 0.00112 -0.00102 0.00010 3.19854 R3 2.53572 -0.00021 -0.00069 0.00082 0.00013 2.53585 R4 2.57313 0.00029 -0.00128 0.00250 0.00121 2.57434 R5 1.82378 0.00109 0.00059 0.00071 0.00129 1.82507 R6 2.66095 0.00027 0.00107 -0.00153 -0.00046 2.66048 R7 2.56771 -0.00022 -0.00000 -0.00035 -0.00035 2.56736 R8 2.49102 0.00009 -0.00012 -0.00000 -0.00012 2.49090 R9 2.55112 0.00028 0.00044 -0.00057 -0.00012 2.55100 R10 2.49367 0.00005 -0.00012 0.00024 0.00012 2.49380 R11 2.54607 0.00008 0.00019 0.00000 0.00019 2.54626 R12 2.72003 -0.00014 -0.00031 0.00019 -0.00012 2.71990 R13 2.52831 0.00022 -0.00050 0.00113 0.00063 2.52894 R14 2.53787 -0.00025 0.00042 -0.00101 -0.00059 2.53728 R15 2.19559 -0.00017 -0.00003 -0.00006 -0.00009 2.19550 R16 2.04329 0.00017 0.00013 0.00010 0.00023 2.04351 R17 2.04116 0.00016 0.00013 0.00014 0.00027 2.04143 R18 2.92253 -0.00027 -0.00046 0.00026 -0.00020 2.92233 R19 2.05604 0.00030 0.00022 0.00019 0.00041 2.05646 R20 2.06552 0.00019 0.00014 0.00028 0.00042 2.06594 R21 2.96792 -0.00129 -0.00031 -0.00286 -0.00316 2.96476 R22 2.78468 0.00067 0.00002 0.00123 0.00125 2.78593 R23 2.64146 0.00012 -0.00007 0.00041 0.00034 2.64180 R24 2.63816 -0.00124 -0.00016 -0.00161 -0.00178 2.63638 R25 2.62093 0.00011 0.00014 -0.00004 0.00010 2.62103 R26 2.04714 0.00009 0.00010 0.00003 0.00013 2.04726 R27 2.64289 -0.00017 0.00051 -0.00125 -0.00074 2.64215 R28 2.59723 0.00008 -0.00105 0.00178 0.00073 2.59796 R29 2.05740 0.00008 -0.00002 0.00022 0.00020 2.05759 R30 2.57783 0.00008 -0.00054 0.00096 0.00042 2.57825 R31 2.61858 0.00036 0.00037 -0.00007 0.00030 2.61887 R32 2.05004 0.00020 0.00008 0.00027 0.00034 2.05038 R33 2.63945 -0.00007 -0.00075 0.00109 0.00034 2.63979 R34 2.04320 0.00010 0.00004 0.00018 0.00022 2.04342 R35 2.78023 -0.00007 -0.00002 -0.00010 -0.00012 2.78011 R36 2.64745 -0.00013 -0.00003 -0.00019 -0.00022 2.64723 R37 2.64809 -0.00014 0.00008 -0.00044 -0.00036 2.64773 R38 2.61785 0.00008 -0.00013 0.00041 0.00029 2.61813 R39 2.04981 0.00017 0.00014 0.00017 0.00031 2.05012 R40 2.64736 -0.00012 0.00008 -0.00038 -0.00031 2.64706 R41 2.04911 0.00012 0.00010 0.00013 0.00023 2.04934 R42 2.64781 -0.00008 0.00000 -0.00017 -0.00017 2.64763 R43 2.70181 0.00014 -0.00007 0.00041 0.00035 2.70216 R44 2.61706 0.00013 -0.00008 0.00043 0.00035 2.61740 R45 2.04938 0.00011 0.00011 0.00007 0.00018 2.04957 R46 2.04868 0.00010 0.00004 0.00019 0.00023 2.04892 A1 1.55419 0.00011 -0.00025 0.00086 0.00061 1.55480 A2 1.90109 -0.00035 -0.00096 -0.00032 -0.00128 1.89981 A3 1.78553 0.00042 0.00078 -0.00074 0.00003 1.78556 A4 1.78320 0.00045 0.00085 -0.00070 0.00015 1.78335 A5 1.91662 -0.00036 -0.00059 0.00031 -0.00027 1.91634 A6 2.10917 0.00016 -0.00004 0.00016 0.00012 2.10929 A7 2.25648 0.00020 0.00059 -0.00045 0.00014 2.25662 A8 1.95828 0.00037 0.00009 0.00095 0.00104 1.95931 A9 2.01347 -0.00047 -0.00093 0.00089 -0.00004 2.01344 A10 2.14992 0.00021 0.00038 -0.00041 -0.00004 2.14989 A11 2.11976 0.00026 0.00056 -0.00046 0.00009 2.11985 A12 1.92594 -0.00006 -0.00011 0.00024 0.00013 1.92606 A13 2.21640 -0.00002 0.00007 -0.00054 -0.00047 2.21593 A14 2.14085 0.00008 0.00004 0.00031 0.00034 2.14119 A15 1.95986 0.00015 0.00022 0.00021 0.00043 1.96029 A16 1.87748 -0.00009 -0.00009 -0.00092 -0.00100 1.87648 A17 1.91039 0.00006 0.00040 0.00016 0.00056 1.91095 A18 1.92045 -0.00011 -0.00008 -0.00079 -0.00087 1.91958 A19 1.88221 -0.00009 -0.00035 0.00050 0.00015 1.88236 A20 1.91337 0.00009 -0.00010 0.00087 0.00077 1.91414 A21 1.83650 0.00009 0.00011 0.00130 0.00141 1.83791 A22 1.94725 -0.00008 -0.00041 0.00061 0.00019 1.94744 A23 1.95481 0.00055 0.00096 0.00281 0.00377 1.95858 A24 1.92993 -0.00017 -0.00092 -0.00080 -0.00173 1.92821 A25 1.95131 -0.00015 0.00050 -0.00146 -0.00097 1.95034 A26 1.84630 -0.00025 -0.00025 -0.00244 -0.00270 1.84361 A27 2.08859 0.00109 0.00054 0.00226 0.00280 2.09139 A28 2.12313 -0.00147 -0.00139 -0.00165 -0.00304 2.12008 A29 2.06972 0.00037 0.00080 -0.00055 0.00024 2.06996 A30 2.08250 -0.00031 0.00031 -0.00129 -0.00098 2.08152 A31 2.13119 0.00024 -0.00034 0.00151 0.00117 2.13236 A32 2.06754 0.00006 -0.00008 -0.00028 -0.00036 2.06718 A33 2.06798 0.00013 0.00032 -0.00017 0.00015 2.06813 A34 2.09127 -0.00009 0.00014 -0.00067 -0.00053 2.09074 A35 2.12200 -0.00004 -0.00043 0.00073 0.00030 2.12229 A36 2.05133 0.00008 -0.00136 0.00258 0.00122 2.05255 A37 2.07595 -0.00004 0.00078 -0.00155 -0.00077 2.07518 A38 2.15348 -0.00004 0.00054 -0.00109 -0.00054 2.15294 A39 2.12894 -0.00022 0.00301 -0.00546 -0.00246 2.12648 A40 2.06870 -0.00103 0.00054 -0.00341 -0.00287 2.06583 A41 2.10706 0.00091 0.00189 -0.00053 0.00136 2.10841 A42 2.10628 0.00012 -0.00240 0.00413 0.00172 2.10800 A43 2.22920 0.00113 0.00083 0.00180 0.00263 2.23183 A44 2.04566 -0.00071 -0.00015 -0.00203 -0.00218 2.04348 A45 2.00827 -0.00042 -0.00069 0.00022 -0.00047 2.00780 A46 1.96646 -0.00040 -0.00003 -0.00109 -0.00112 1.96534 A47 2.18852 0.00081 0.00030 0.00155 0.00185 2.19037 A48 2.12690 -0.00041 -0.00027 -0.00032 -0.00059 2.12631 A49 1.94564 -0.00009 -0.00010 -0.00014 -0.00025 1.94539 A50 2.10034 0.00016 0.00017 0.00039 0.00056 2.10090 A51 2.23719 -0.00006 -0.00009 -0.00026 -0.00035 2.23683 A52 2.00012 0.00001 0.00029 -0.00055 -0.00026 1.99986 A53 2.09320 -0.00008 -0.00045 0.00053 0.00008 2.09328 A54 2.18977 0.00007 0.00017 0.00004 0.00021 2.18998 A55 2.12325 0.00018 0.00013 0.00049 0.00061 2.12386 A56 2.08094 -0.00007 0.00005 -0.00035 -0.00030 2.08065 A57 2.07899 -0.00011 -0.00018 -0.00013 -0.00032 2.07867 A58 2.10612 0.00007 0.00012 0.00007 0.00019 2.10632 A59 2.10631 -0.00009 -0.00020 -0.00009 -0.00029 2.10602 A60 2.07073 0.00002 0.00008 0.00002 0.00010 2.07083 A61 2.08988 0.00010 0.00014 0.00014 0.00028 2.09016 A62 2.10096 0.00004 0.00005 0.00025 0.00029 2.10125 A63 2.09235 -0.00014 -0.00019 -0.00039 -0.00058 2.09177 A64 2.09527 -0.00022 -0.00031 -0.00030 -0.00062 2.09465 A65 2.09251 0.00006 0.00011 0.00009 0.00019 2.09270 A66 2.09541 0.00016 0.00020 0.00022 0.00042 2.09583 A67 2.08988 0.00015 0.00022 0.00022 0.00045 2.09033 A68 2.09215 -0.00015 -0.00023 -0.00036 -0.00059 2.09157 A69 2.10115 0.00000 0.00001 0.00013 0.00014 2.10129 A70 2.10623 0.00000 0.00001 -0.00000 0.00001 2.10623 A71 2.07618 -0.00009 -0.00022 -0.00018 -0.00039 2.07579 A72 2.10078 0.00009 0.00021 0.00018 0.00039 2.10117 A73 3.13857 0.00016 0.00061 0.00523 0.00583 3.14441 A74 3.14107 0.00002 0.00010 0.00060 0.00069 3.14176 D1 -0.00009 -0.00019 -0.00186 -0.00372 -0.00557 -0.00566 D2 3.08734 -0.00012 -0.00178 -0.00092 -0.00269 3.08465 D3 -0.00722 0.00021 0.00208 0.00389 0.00598 -0.00125 D4 3.12789 0.00005 0.00031 0.00158 0.00189 3.12978 D5 -2.89999 0.00029 0.00039 0.00710 0.00749 -2.89250 D6 -0.80646 0.00010 -0.00087 0.00726 0.00638 -0.80007 D7 1.25957 0.00009 -0.00084 0.00645 0.00561 1.26517 D8 0.00445 -0.00011 -0.00056 -0.00200 -0.00256 0.00189 D9 3.13748 0.00000 -0.00014 0.00046 0.00033 3.13780 D10 -0.00642 0.00005 0.00017 0.00088 0.00105 -0.00537 D11 3.13584 0.00001 -0.00005 0.00003 -0.00002 3.13582 D12 -0.00348 -0.00008 -0.00053 -0.00152 -0.00205 -0.00554 D13 -3.10319 -0.00006 0.00037 -0.00206 -0.00168 -3.10487 D14 -0.00064 0.00012 0.00068 0.00222 0.00290 0.00226 D15 -3.13384 0.00001 0.00027 -0.00020 0.00007 -3.13376 D16 0.00661 0.00001 0.00023 0.00041 0.00064 0.00725 D17 -3.13562 0.00006 0.00044 0.00122 0.00165 -3.13396 D18 3.10174 -0.00001 -0.00080 0.00102 0.00022 3.10196 D19 -0.04049 0.00003 -0.00059 0.00183 0.00124 -0.03925 D20 1.78514 -0.00007 -0.00084 -0.00066 -0.00150 1.78364 D21 -0.33039 0.00003 -0.00082 0.00081 -0.00001 -0.33041 D22 -2.40821 -0.00005 -0.00087 0.00021 -0.00066 -2.40887 D23 -1.30553 -0.00003 0.00030 -0.00133 -0.00104 -1.30657 D24 2.86212 0.00007 0.00032 0.00014 0.00045 2.86257 D25 0.78430 -0.00002 0.00027 -0.00047 -0.00020 0.78411 D26 0.00770 0.00011 0.00108 0.00247 0.00355 0.01125 D27 -3.08190 0.00001 0.00098 -0.00029 0.00070 -3.08121 D28 -0.01360 0.00005 0.00055 0.00057 0.00112 -0.01248 D29 -3.14120 -0.00003 -0.00032 -0.00081 -0.00113 3.14085 D30 1.14799 -0.00022 -0.00211 -0.00340 -0.00551 1.14248 D31 -0.95697 -0.00009 -0.00119 -0.00447 -0.00566 -0.96263 D32 -3.00929 0.00043 -0.00059 0.00002 -0.00057 -3.00986 D33 -3.04450 -0.00031 -0.00213 -0.00496 -0.00709 -3.05159 D34 1.13372 -0.00018 -0.00121 -0.00603 -0.00723 1.12649 D35 -0.91859 0.00034 -0.00061 -0.00154 -0.00215 -0.92074 D36 -0.95818 -0.00032 -0.00251 -0.00406 -0.00657 -0.96475 D37 -3.06314 -0.00019 -0.00159 -0.00513 -0.00672 -3.06986 D38 1.16773 0.00033 -0.00099 -0.00064 -0.00163 1.16610 D39 -0.06297 0.00022 0.00939 0.00042 0.00981 -0.05316 D40 -3.14008 0.00024 0.01037 -0.00059 0.00979 -3.13029 D41 1.97460 0.00018 0.00869 0.00191 0.01059 1.98519 D42 -1.10251 0.00020 0.00967 0.00090 0.01057 -1.09194 D43 -2.19283 -0.00025 0.00862 -0.00179 0.00683 -2.18601 D44 1.01324 -0.00023 0.00961 -0.00280 0.00681 1.02005 D45 0.10120 0.00016 0.00247 -0.00011 0.00236 0.10356 D46 -3.02847 0.00020 0.00261 0.00207 0.00469 -3.02379 D47 -1.95511 -0.00022 0.00136 -0.00265 -0.00129 -1.95640 D48 1.19840 -0.00019 0.00150 -0.00047 0.00103 1.19943 D49 2.22621 0.00023 0.00236 0.00068 0.00304 2.22924 D50 -0.90346 0.00027 0.00250 0.00286 0.00536 -0.89811 D51 -3.10441 0.00007 0.00029 0.00097 0.00126 -3.10315 D52 -0.03115 -0.00003 -0.00146 -0.00011 -0.00157 -0.03271 D53 -0.02532 -0.00001 -0.00076 0.00190 0.00115 -0.02417 D54 3.04794 -0.00012 -0.00250 0.00082 -0.00168 3.04626 D55 0.06845 -0.00012 -0.00047 -0.00430 -0.00477 0.06368 D56 -3.12433 0.00005 -0.00002 0.00010 0.00008 -3.12426 D57 -3.00934 -0.00013 0.00052 -0.00540 -0.00488 -3.01422 D58 0.08106 0.00004 0.00097 -0.00100 -0.00003 0.08103 D59 -3.14114 0.00000 -0.00052 0.00137 0.00085 -3.14029 D60 -0.06659 0.00000 -0.00003 -0.00055 -0.00058 -0.06717 D61 0.06628 0.00010 0.00117 0.00234 0.00351 0.06980 D62 3.14084 0.00010 0.00166 0.00042 0.00207 -3.14027 D63 -3.10798 -0.00002 0.00089 -0.00325 -0.00237 -3.11034 D64 0.10572 0.00000 0.00135 -0.00230 -0.00095 0.10477 D65 0.10153 -0.00002 0.00039 -0.00132 -0.00094 0.10060 D66 -2.96796 -0.00000 0.00085 -0.00037 0.00048 -2.96748 D67 -0.04508 0.00004 -0.00013 0.00218 0.00205 -0.04303 D68 3.02094 0.00002 -0.00061 0.00117 0.00056 3.02150 D69 3.04362 0.00006 -0.00013 0.00336 0.00324 3.04686 D70 -0.04565 -0.00005 -0.00054 -0.00106 -0.00160 -0.04725 D71 0.08182 0.00002 0.00008 0.00050 0.00057 0.08239 D72 -3.11863 0.00010 0.00017 0.00353 0.00370 -3.11493 D73 -3.07148 -0.00002 -0.00006 -0.00166 -0.00172 -3.07320 D74 0.01126 0.00006 0.00004 0.00137 0.00141 0.01267 D75 0.01350 -0.00020 -0.00199 -0.00347 -0.00546 0.00804 D76 3.14020 -0.00012 -0.00107 -0.00199 -0.00306 3.13714 D77 -3.12098 -0.00003 -0.00005 -0.00093 -0.00097 -3.12195 D78 0.00573 0.00005 0.00087 0.00055 0.00142 0.00715 D79 -3.05260 0.00004 0.00108 -0.00047 0.00061 -3.05199 D80 0.08837 0.00003 0.00104 -0.00072 0.00033 0.08869 D81 0.10461 -0.00004 0.00012 -0.00201 -0.00190 0.10271 D82 -3.03761 -0.00005 0.00008 -0.00226 -0.00218 -3.03979 D83 -3.13855 -0.00000 0.00006 -0.00013 -0.00006 -3.13862 D84 0.01098 0.00000 0.00019 -0.00017 0.00002 0.01100 D85 0.00366 0.00001 0.00010 0.00012 0.00022 0.00388 D86 -3.13000 0.00001 0.00023 0.00008 0.00031 -3.12969 D87 3.13895 0.00000 -0.00005 0.00006 0.00001 3.13896 D88 -0.00170 0.00000 -0.00010 0.00019 0.00009 -0.00161 D89 -0.00325 -0.00001 -0.00009 -0.00018 -0.00027 -0.00352 D90 3.13928 -0.00001 -0.00014 -0.00005 -0.00019 3.13909 D91 -0.00148 -0.00000 -0.00003 0.00002 -0.00001 -0.00149 D92 -3.14024 0.00000 0.00002 -0.00001 0.00001 -3.14023 D93 3.13234 -0.00001 -0.00016 0.00006 -0.00010 3.13224 D94 -0.00642 -0.00000 -0.00011 0.00004 -0.00008 -0.00650 D95 -0.00116 -0.00000 -0.00005 -0.00010 -0.00016 -0.00132 D96 -3.14141 -0.00000 -0.00003 -0.00002 -0.00005 -3.14146 D97 3.13762 -0.00001 -0.00010 -0.00008 -0.00018 3.13744 D98 -0.00264 -0.00000 -0.00008 0.00001 -0.00007 -0.00271 D99 0.00156 0.00000 0.00007 0.00004 0.00011 0.00168 D100 -3.14084 0.00000 0.00004 0.00006 0.00010 -3.14074 D101 -3.14137 0.00000 0.00005 -0.00004 0.00001 -3.14136 D102 -0.00059 0.00000 0.00002 -0.00003 -0.00001 -0.00060 D103 0.00067 0.00000 -0.00000 0.00010 0.00010 0.00077 D104 3.14130 0.00000 0.00006 -0.00004 0.00002 3.14133 D105 -3.14011 0.00000 0.00003 0.00008 0.00011 -3.14000 D106 0.00053 0.00000 0.00009 -0.00005 0.00003 0.00056 Item Value Threshold Converged? Maximum Force 0.001468 0.000002 NO RMS Force 0.000286 0.000001 NO Maximum Displacement 0.034507 0.000006 NO RMS Displacement 0.010809 0.000004 NO Predicted change in Energy=-3.259981D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.188487 5.343450 7.725750 2 9 0 -0.327589 7.423488 1.468866 3 9 0 2.977898 10.161347 4.815275 4 8 0 2.732595 5.924662 5.042292 5 1 0 1.783642 5.747553 5.012869 6 7 0 5.130109 6.097472 1.600429 7 7 0 4.906908 8.153895 2.519363 8 7 0 4.747110 7.194029 3.455007 9 7 0 1.889652 7.712705 8.751709 10 7 0 -0.113770 9.175855 15.935474 11 6 0 5.135077 7.445284 1.429724 12 6 0 4.878049 5.978404 2.888740 13 6 0 4.428348 7.535934 4.816297 14 6 0 2.933036 7.314572 5.142615 15 6 0 2.028168 8.102521 4.131803 16 6 0 1.211982 7.403071 3.237958 17 6 0 0.451538 8.110301 2.318561 18 6 0 0.419785 9.508102 2.314885 19 6 0 1.263652 10.166689 3.177537 20 6 0 2.071387 9.494423 4.047640 21 6 0 2.582615 7.833444 6.477306 22 6 0 2.213524 7.111156 7.600980 23 6 0 1.744494 5.491693 9.352331 24 6 0 1.635804 6.831504 9.732426 25 6 0 1.263195 7.311385 11.072287 26 6 0 1.093856 6.430839 12.148555 27 6 0 0.739235 6.905189 13.401044 28 6 0 0.549273 8.279261 13.595913 29 6 0 0.719404 9.168836 12.526941 30 6 0 1.073599 8.684184 11.278710 31 6 0 0.183390 8.772242 14.887339 32 1 0 5.317026 7.920283 0.475441 33 1 0 4.781722 5.060193 3.449637 34 1 0 1.199944 6.320678 3.193663 35 1 0 -0.311601 10.016179 1.688396 36 1 0 2.599333 8.910346 6.608678 37 1 0 1.573344 4.610266 9.954884 38 1 0 1.245002 5.364272 12.019920 39 1 0 0.610620 6.219420 14.231250 40 1 0 0.572362 10.232272 12.681225 41 1 0 1.207654 9.363530 10.444387 42 1 0 4.689619 8.582388 4.960915 43 1 0 5.015526 6.912680 5.495976 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.057323 0.000000 3 F 5.683851 5.442479 0.000000 4 O 2.799073 4.937670 4.249848 0.000000 5 H 2.772531 4.452641 4.576775 0.965787 0.000000 6 N 6.836758 5.618016 5.610912 4.198138 4.792289 7 N 6.511135 5.388599 3.608623 4.007779 4.665066 8 N 5.311351 5.454354 3.712872 2.861650 3.647104 9 N 2.599088 7.618373 4.761895 4.203263 4.225161 10 N 9.348117 14.573925 11.583973 11.718936 11.604169 11 C 7.262234 5.462850 4.846893 4.597267 5.191660 12 C 5.570779 5.585963 4.981880 3.040337 3.760395 13 C 4.276551 5.816947 2.999433 2.350075 3.198659 14 C 3.333506 4.913245 2.865885 1.407867 1.947688 15 C 4.533721 3.619657 2.368098 2.463387 2.526250 16 C 5.033476 2.345290 3.635172 2.784525 2.493560 17 C 6.317448 1.341914 4.101569 4.171205 3.823137 18 C 7.053375 2.370639 3.636293 5.062497 4.825034 19 C 6.693668 3.602327 2.370833 4.861059 4.813273 20 C 5.547322 4.085821 1.362282 3.764269 3.879884 21 C 2.813187 5.807049 2.887512 2.392740 2.670931 22 C 1.772281 6.645121 4.200962 2.867767 2.956778 23 C 1.692593 8.377016 6.626600 4.442999 4.347176 24 C 2.558615 8.514211 6.088304 4.901292 4.844691 25 C 3.991020 9.734930 7.086091 6.359479 6.279569 26 C 4.684211 10.819502 8.440575 7.310311 7.201438 27 C 6.062039 11.990981 9.451434 8.648910 8.531846 28 C 6.764969 12.188786 9.302691 9.136490 9.033375 29 C 6.312148 11.243819 8.096645 8.402236 8.324606 30 C 5.002700 9.989281 6.898142 7.018557 6.956201 31 C 8.189345 13.495764 10.544446 10.560876 10.450584 32 H 8.306312 5.752858 5.415538 5.614082 6.147667 33 H 5.009016 5.967720 5.580369 2.735467 3.450310 34 H 4.740465 2.554305 4.532272 2.433779 1.994664 35 H 8.033335 2.602017 4.540842 6.103790 5.802011 36 H 3.760238 6.098795 2.219146 3.374260 3.635274 37 H 2.425901 9.140036 7.694338 5.215846 5.075545 38 H 4.396645 10.864537 8.827330 7.156414 7.038168 39 H 6.751186 12.853345 10.478711 9.435391 9.304687 40 H 7.146269 11.593799 8.225861 9.031910 8.965690 41 H 4.951168 9.310248 5.954593 6.582848 6.550454 42 H 4.938694 6.221723 2.333305 3.301526 4.060011 43 H 3.927661 6.710247 3.894756 2.528593 3.469292 6 7 8 9 10 6 N 0.000000 7 N 2.263434 0.000000 8 N 2.188284 1.349929 0.000000 9 N 8.015632 6.938344 6.040625 0.000000 10 N 15.571392 14.361186 13.539492 7.600065 0.000000 11 C 1.358589 1.319660 2.077358 8.013474 15.522953 12 C 1.318126 2.206815 1.347423 6.805345 14.330361 13 C 3.592137 2.426273 1.439312 4.686544 12.122553 14 C 4.342298 3.388523 2.480608 3.777925 11.368079 15 C 4.477736 3.299961 2.945514 4.638391 12.044359 16 C 4.442726 3.838306 3.547949 5.563861 12.889038 17 C 5.143561 4.460106 4.536849 6.603912 13.670235 18 C 5.859181 4.691477 5.037911 6.842270 13.635085 19 C 5.830548 4.214006 4.587829 6.122524 12.870276 20 C 5.184969 3.488958 3.578061 5.033469 12.091195 21 C 5.769511 4.601124 3.772026 2.380690 9.926203 22 C 6.748381 5.845037 4.859529 1.338256 8.896239 23 C 8.480646 7.986090 6.833161 2.305365 7.769425 24 C 8.881348 8.029764 7.015528 1.342668 6.858192 25 C 10.302558 9.334826 8.377016 2.436922 5.387288 26 C 11.298914 10.499030 9.460788 3.716858 4.830552 27 C 12.616921 11.719204 10.727075 4.857145 3.508116 28 C 13.024435 11.903556 11.028941 5.058054 2.591729 29 C 12.176874 10.895729 10.120388 4.212146 3.508893 30 C 10.808121 9.576097 8.770723 2.827623 4.830842 31 C 14.427973 13.253709 12.410339 6.455997 1.161807 32 H 2.150157 2.097711 3.119305 8.960279 16.434191 33 H 2.148696 3.232967 2.134124 6.596351 14.028565 34 H 4.246695 4.190101 3.662435 5.771075 13.123705 35 H 6.706430 5.602806 6.056071 7.748671 14.273210 36 H 6.276914 4.756009 4.183818 2.555499 9.717024 37 H 9.201047 8.885771 7.680952 3.342574 7.710929 38 H 11.144390 10.557089 9.432418 4.075771 5.630807 39 H 13.415599 12.624127 11.583947 5.821615 3.488500 40 H 12.674923 11.241502 10.572726 4.850213 3.489546 41 H 10.211190 8.829140 8.129325 2.460794 5.650966 42 H 4.202584 2.488372 2.049050 4.792316 11.994403 43 H 3.981580 3.226862 2.077681 4.583768 11.849674 11 12 13 14 15 11 C 0.000000 12 C 2.084833 0.000000 13 C 3.460716 2.518652 0.000000 14 C 4.318753 3.263185 1.546429 0.000000 15 C 4.169661 3.765488 2.559378 1.568882 0.000000 16 C 4.319973 3.948630 3.585222 2.568575 1.397980 17 C 4.813296 4.946118 4.731131 3.842695 2.402847 18 C 5.222327 5.715260 5.120067 4.373107 2.804237 19 C 5.044683 5.539765 4.429639 3.844860 2.399146 20 C 4.520913 4.645729 3.159395 2.587115 1.395114 21 C 5.669551 4.646289 2.500839 1.474253 2.425118 22 C 6.836045 5.530645 3.583343 2.569559 3.612803 23 C 8.836304 7.199588 5.653106 4.738906 5.843869 24 C 9.030863 7.620759 5.697618 4.794009 5.756423 25 C 10.391747 9.045134 7.014701 6.160307 7.027189 26 C 11.500170 10.013441 8.130319 7.297038 8.242316 27 C 12.764311 11.335663 9.365110 8.554648 9.434711 28 C 13.028479 11.776069 9.627119 8.835790 9.580591 29 C 12.067187 10.971240 8.710721 7.928854 8.563190 30 C 10.725344 9.601390 7.371269 6.556295 7.233797 31 C 14.400952 13.183767 10.998819 10.229613 10.933127 32 H 1.081381 3.128515 4.447528 5.275681 4.921259 33 H 3.145404 1.080276 2.849899 3.371355 4.159707 34 H 4.456624 3.706560 3.812136 2.791030 2.177390 35 H 6.028491 6.684079 6.196974 5.455088 3.886752 36 H 5.949619 5.256117 2.906361 2.192531 2.667156 37 H 9.664451 7.919802 6.566251 5.685064 6.805216 38 H 11.472382 9.846555 8.169578 7.345097 8.386521 39 H 13.632774 12.121121 10.244492 9.444377 10.370841 40 H 12.457204 11.512041 9.164931 8.421187 8.930163 41 H 10.018407 9.056417 6.737090 5.940030 6.489384 42 H 3.736408 3.333189 1.088229 2.173927 2.828607 43 H 4.102726 2.772986 1.093247 2.150150 3.492992 16 17 18 19 20 16 C 0.000000 17 C 1.386990 0.000000 18 C 2.431213 1.398166 0.000000 19 C 2.764761 2.371941 1.374780 0.000000 20 C 2.401648 2.743979 2.393829 1.364352 0.000000 21 C 3.543618 4.681164 4.980769 4.251137 2.987219 22 C 4.486007 5.657459 6.075002 5.459431 4.280933 23 C 6.428257 7.615955 8.210484 7.759824 6.653454 24 C 6.533332 7.615983 7.978897 7.364001 6.292667 25 C 7.835032 8.827501 9.068021 8.395227 7.400303 26 C 8.964258 9.993096 10.325938 9.719289 8.715844 27 C 10.186250 11.151525 11.392108 10.743951 9.796169 28 C 10.416050 11.279041 11.348498 10.612034 9.744893 29 C 9.468144 10.266609 10.222082 9.418241 8.592578 30 C 8.143347 9.000032 9.025325 8.237897 7.344415 31 C 11.774578 12.589053 12.596189 11.841912 11.026565 32 H 4.974977 5.206359 5.466964 5.364467 5.076683 33 H 4.275152 5.415993 6.332302 6.207024 5.231245 34 H 1.083366 2.128066 3.397141 3.846573 3.400198 35 H 3.398644 2.147524 1.088832 2.172929 3.393655 36 H 3.944410 4.863970 4.852258 3.890394 2.679326 37 H 7.283366 8.474793 9.148173 8.769388 7.681051 38 H 9.015577 10.113685 10.584895 10.062369 9.016557 39 H 11.073172 12.062873 12.363317 11.755507 10.796545 40 H 9.878703 10.578382 10.392724 9.529022 8.793763 41 H 7.468336 8.256595 8.168871 7.311314 6.456124 42 H 4.056270 5.016596 5.107828 4.174649 2.919078 43 H 4.450401 5.688607 6.162499 5.480902 4.175049 21 22 23 24 25 21 C 0.000000 22 C 1.385847 0.000000 23 C 3.801580 2.431025 0.000000 24 C 3.534988 2.225989 1.396917 0.000000 25 C 4.809081 3.604606 2.549740 1.471173 0.000000 26 C 6.028829 4.732539 3.020628 2.508370 1.400854 27 C 7.224808 5.988046 4.404610 3.777304 2.421289 28 C 7.416724 6.330356 5.216039 4.266507 2.795560 29 C 6.469382 5.543602 4.964910 3.756624 2.421126 30 C 5.104348 4.159272 3.788540 2.477800 1.401119 31 C 8.795810 7.744138 6.620827 5.696411 4.225482 32 H 6.595979 7.814072 9.872194 10.021408 11.362106 33 H 4.657657 5.294878 6.652273 7.246225 8.692105 34 H 3.870730 4.590931 6.238025 6.573153 7.940920 35 H 6.006203 7.055073 9.134243 8.867974 9.892083 36 H 1.085014 2.090597 4.466046 3.873986 4.926027 37 H 4.847788 3.493586 1.081330 2.233223 2.939528 38 H 6.213420 4.849399 2.716939 2.745565 2.165545 39 H 8.161954 6.879315 5.061532 4.654575 3.405480 40 H 6.948676 6.184146 5.910035 4.625099 3.405512 41 H 4.468715 3.764296 4.058559 2.664837 2.146775 42 H 2.701819 3.907111 6.124598 5.929477 7.120723 43 H 2.780265 3.510221 5.252650 5.420020 6.733068 26 27 28 29 30 26 C 0.000000 27 C 1.385457 0.000000 28 C 2.409995 1.400762 0.000000 29 C 2.789268 2.426633 1.401067 0.000000 30 C 2.415493 2.789431 2.410043 1.385071 0.000000 31 C 3.716457 2.450290 1.429924 2.452769 3.717852 32 H 12.502608 13.749829 13.964495 12.958999 11.631889 33 H 9.547261 10.898450 11.455257 10.760149 9.390307 34 H 8.956198 10.234478 10.605009 9.770005 8.424376 35 H 11.146520 12.164236 12.064284 10.920394 9.780957 36 H 6.253372 7.322353 7.309067 6.215045 4.918151 37 H 2.890777 4.223556 5.269472 5.303324 4.312664 38 H 1.084876 2.130194 3.385993 3.874020 3.405963 39 H 2.148449 1.084465 2.156470 3.408161 3.873875 40 H 3.873833 3.408147 2.156720 1.084583 2.148223 41 H 3.393791 3.873587 3.397237 2.147864 1.084240 42 H 8.319907 9.468596 9.581103 8.564536 7.280144 43 H 7.737472 8.987593 9.350077 8.542914 7.219213 31 32 33 34 35 31 C 0.000000 32 H 15.322626 0.000000 33 H 12.874198 4.160830 0.000000 34 H 11.991063 5.186312 3.805717 0.000000 35 H 13.266668 6.127437 7.321591 4.267003 0.000000 36 H 8.625084 6.781053 5.437466 4.508547 5.822850 37 H 6.601752 10.715932 7.267348 6.984199 10.055432 38 H 4.578577 12.505582 9.276346 8.878038 11.436941 39 H 2.670183 14.637810 11.618308 11.053773 13.137316 40 H 2.673935 13.298056 11.388209 10.281452 11.030429 41 H 4.597668 10.878869 8.956517 7.863333 8.910750 42 H 10.903029 4.577281 3.833836 4.518445 6.146327 43 H 10.724048 5.129516 2.770175 4.495529 7.246216 36 37 38 39 40 36 H 0.000000 37 H 5.544405 0.000000 38 H 6.609871 2.222771 0.000000 39 H 8.324642 4.669424 2.454322 0.000000 40 H 6.536966 6.327863 4.958547 4.301979 0.000000 41 H 4.105461 4.792375 4.298577 4.958045 2.482287 42 H 2.681786 7.101313 8.488299 10.400047 8.903769 43 H 3.326675 6.085358 7.692611 9.807590 9.076850 41 42 43 41 H 0.000000 42 H 6.542380 0.000000 43 H 6.707707 1.783377 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): 0.3176310 0.0584126 0.0553170 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 2804.9609823529 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 : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.93D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-102033.chk" B after Tr= -0.011177 0.004150 -0.000928 Rot= 1.000000 -0.000069 0.000036 0.000440 Ang= -0.05 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= 37192323. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 1793. Iteration 1 A*A^-1 deviation from orthogonality is 1.90D-15 for 1709 220. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 1793. Iteration 1 A^-1*A deviation from orthogonality is 3.31D-15 for 2845 2599. Error on total polarization charges = 0.00579 SCF Done: E(RPBE1PBE) = -1753.08831690 A.U. after 11 cycles NFock= 11 Conv=0.91D-08 -V/T= 2.0069 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 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 0.000141535 -0.000150155 -0.000281291 2 9 0.000141499 0.000145445 0.000128411 3 9 0.000058009 0.000006007 0.000099087 4 8 0.000328934 -0.000282798 0.000247634 5 1 -0.000336836 0.000003305 -0.000033635 6 7 0.000039981 0.000346753 0.000316762 7 7 0.000196645 -0.000350234 -0.000221240 8 7 -0.000216040 -0.000091290 0.000637641 9 7 0.000050477 -0.000009992 0.000089251 10 7 0.000008539 -0.000172394 -0.000013959 11 6 -0.000088685 0.000257038 -0.000591713 12 6 0.000016942 -0.000143206 -0.000006550 13 6 -0.000002152 -0.000013196 -0.000165188 14 6 0.000168836 0.000380174 -0.000379336 15 6 0.000029686 -0.000233060 0.000228451 16 6 -0.000028509 0.000058454 0.000144042 17 6 -0.000202875 -0.000177754 -0.000080014 18 6 0.000115097 0.000122960 0.000075975 19 6 -0.000033562 -0.000158999 -0.000080609 20 6 -0.000111686 0.000101472 -0.000156012 21 6 -0.000142108 0.000023048 0.000256917 22 6 -0.000154079 0.000131921 0.000009083 23 6 -0.000073509 0.000070596 0.000115100 24 6 0.000056555 0.000007494 -0.000195816 25 6 0.000039169 -0.000117053 -0.000023727 26 6 -0.000048733 0.000111486 0.000093307 27 6 0.000059236 -0.000032234 -0.000231538 28 6 -0.000043423 -0.000081482 0.000184276 29 6 0.000038137 -0.000125894 -0.000108719 30 6 -0.000042046 0.000126981 0.000115599 31 6 0.000006668 0.000330213 -0.000060130 32 1 0.000027987 0.000030519 -0.000073948 33 1 -0.000024067 -0.000048889 0.000028252 34 1 0.000035380 -0.000057384 -0.000145803 35 1 -0.000006038 0.000023277 -0.000020696 36 1 0.000011811 0.000013554 -0.000003243 37 1 -0.000017695 0.000004620 0.000036581 38 1 0.000012378 -0.000060722 -0.000021203 39 1 -0.000004974 -0.000020959 0.000037570 40 1 -0.000010953 0.000046297 0.000024659 41 1 0.000012699 -0.000006194 -0.000022284 42 1 -0.000004608 0.000037315 0.000010463 43 1 -0.000003623 -0.000045041 0.000037594 ------------------------------------------------------------------- Cartesian Forces: Max 0.000637641 RMS 0.000156686 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000466439 RMS 0.000100907 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= -3.02D-05 DEPred=-3.26D-05 R= 9.27D-01 TightC=F SS= 1.41D+00 RLast= 3.76D-02 DXNew= 3.2363D-01 1.1272D-01 Trust test= 9.27D-01 RLast= 3.76D-02 DXMaxT set to 1.92D-01 ITU= 1 0 -1 1 0 Eigenvalues --- 0.00233 0.00875 0.01126 0.01147 0.01196 Eigenvalues --- 0.01419 0.01452 0.01561 0.01620 0.01692 Eigenvalues --- 0.01722 0.01794 0.01833 0.01860 0.02022 Eigenvalues --- 0.02048 0.02078 0.02078 0.02136 0.02139 Eigenvalues --- 0.02147 0.02176 0.02181 0.02182 0.02210 Eigenvalues --- 0.02212 0.02215 0.02229 0.02257 0.02285 Eigenvalues --- 0.02322 0.02335 0.02460 0.02495 0.02524 Eigenvalues --- 0.02606 0.03261 0.04372 0.05494 0.06536 Eigenvalues --- 0.07203 0.08268 0.09444 0.12646 0.13255 Eigenvalues --- 0.15962 0.15969 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16002 0.16006 0.16025 Eigenvalues --- 0.16387 0.17064 0.19799 0.22000 0.22069 Eigenvalues --- 0.22960 0.23037 0.23498 0.23627 0.23705 Eigenvalues --- 0.23865 0.23955 0.24811 0.24940 0.24960 Eigenvalues --- 0.24973 0.24994 0.24999 0.25000 0.25765 Eigenvalues --- 0.26753 0.27793 0.27875 0.28415 0.34244 Eigenvalues --- 0.34408 0.34689 0.34948 0.35004 0.35296 Eigenvalues --- 0.35361 0.35377 0.35440 0.35518 0.35604 Eigenvalues --- 0.35712 0.35782 0.35801 0.35877 0.36291 Eigenvalues --- 0.39890 0.41017 0.41704 0.42443 0.42790 Eigenvalues --- 0.43858 0.44159 0.44568 0.45496 0.45641 Eigenvalues --- 0.46282 0.46718 0.46776 0.46863 0.48254 Eigenvalues --- 0.48763 0.49518 0.51664 0.52098 0.52411 Eigenvalues --- 0.53421 0.54075 0.54356 0.55928 0.57430 Eigenvalues --- 0.59635 0.63152 1.26734 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 5 4 RFO step: Lambda=-1.39233417D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.03372 -0.03372 Iteration 1 RMS(Cart)= 0.00400841 RMS(Int)= 0.00001864 Iteration 2 RMS(Cart)= 0.00002030 RMS(Int)= 0.00000029 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000029 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34913 0.00008 0.00000 0.00017 0.00017 3.34930 R2 3.19854 0.00014 0.00000 0.00022 0.00022 3.19876 R3 2.53585 -0.00024 0.00000 -0.00023 -0.00022 2.53563 R4 2.57434 0.00010 0.00004 0.00062 0.00066 2.57500 R5 1.82507 0.00033 0.00004 0.00074 0.00078 1.82586 R6 2.66048 0.00026 -0.00002 0.00026 0.00024 2.66072 R7 2.56736 -0.00005 -0.00001 -0.00017 -0.00018 2.56718 R8 2.49090 0.00014 -0.00000 0.00017 0.00017 2.49106 R9 2.55100 0.00036 -0.00000 0.00048 0.00048 2.55148 R10 2.49380 -0.00003 0.00000 0.00001 0.00001 2.49381 R11 2.54626 -0.00000 0.00001 0.00002 0.00002 2.54628 R12 2.71990 -0.00010 -0.00000 -0.00019 -0.00019 2.71971 R13 2.52894 -0.00011 0.00002 0.00004 0.00007 2.52900 R14 2.53728 -0.00017 -0.00002 -0.00046 -0.00048 2.53679 R15 2.19550 -0.00007 -0.00000 -0.00007 -0.00007 2.19543 R16 2.04351 0.00008 0.00001 0.00023 0.00024 2.04375 R17 2.04143 0.00006 0.00001 0.00018 0.00019 2.04162 R18 2.92233 -0.00005 -0.00001 -0.00013 -0.00014 2.92219 R19 2.05646 0.00004 0.00001 0.00016 0.00017 2.05663 R20 2.06594 0.00005 0.00001 0.00019 0.00021 2.06614 R21 2.96476 -0.00021 -0.00011 -0.00133 -0.00143 2.96333 R22 2.78593 0.00006 0.00004 0.00043 0.00048 2.78641 R23 2.64180 0.00002 0.00001 0.00014 0.00015 2.64195 R24 2.63638 0.00005 -0.00006 -0.00026 -0.00032 2.63607 R25 2.62103 0.00004 0.00000 0.00009 0.00009 2.62112 R26 2.04726 0.00006 0.00000 0.00017 0.00017 2.04744 R27 2.64215 0.00005 -0.00002 -0.00016 -0.00018 2.64197 R28 2.59796 -0.00018 0.00002 -0.00000 0.00002 2.59798 R29 2.05759 0.00003 0.00001 0.00011 0.00012 2.05771 R30 2.57825 -0.00009 0.00001 0.00002 0.00003 2.57828 R31 2.61887 -0.00024 0.00001 -0.00042 -0.00041 2.61846 R32 2.05038 0.00001 0.00001 0.00008 0.00009 2.05047 R33 2.63979 -0.00003 0.00001 0.00013 0.00014 2.63993 R34 2.04342 0.00002 0.00001 0.00009 0.00010 2.04352 R35 2.78011 -0.00003 -0.00000 -0.00010 -0.00010 2.78001 R36 2.64723 -0.00005 -0.00001 -0.00013 -0.00014 2.64709 R37 2.64773 0.00008 -0.00001 0.00005 0.00004 2.64777 R38 2.61813 -0.00010 0.00001 -0.00010 -0.00009 2.61805 R39 2.05012 0.00006 0.00001 0.00020 0.00021 2.05033 R40 2.64706 0.00006 -0.00001 0.00003 0.00002 2.64708 R41 2.04934 0.00004 0.00001 0.00014 0.00015 2.04949 R42 2.64763 -0.00001 -0.00001 -0.00005 -0.00006 2.64758 R43 2.70216 -0.00002 0.00001 0.00005 0.00006 2.70223 R44 2.61740 -0.00008 0.00001 -0.00006 -0.00005 2.61736 R45 2.04957 0.00005 0.00001 0.00015 0.00015 2.04972 R46 2.04892 0.00001 0.00001 0.00008 0.00009 2.04901 A1 1.55480 -0.00017 0.00002 -0.00031 -0.00029 1.55451 A2 1.89981 -0.00012 -0.00004 -0.00078 -0.00082 1.89899 A3 1.78556 0.00042 0.00000 0.00132 0.00132 1.78688 A4 1.78335 0.00042 0.00001 0.00144 0.00145 1.78480 A5 1.91634 -0.00026 -0.00001 -0.00079 -0.00080 1.91554 A6 2.10929 0.00011 0.00000 0.00036 0.00036 2.10965 A7 2.25662 0.00016 0.00000 0.00046 0.00046 2.25708 A8 1.95931 -0.00011 0.00003 -0.00023 -0.00019 1.95912 A9 2.01344 -0.00047 -0.00000 -0.00166 -0.00166 2.01178 A10 2.14989 0.00023 -0.00000 0.00078 0.00078 2.15067 A11 2.11985 0.00024 0.00000 0.00086 0.00087 2.12071 A12 1.92606 -0.00010 0.00000 -0.00031 -0.00031 1.92575 A13 2.21593 0.00005 -0.00002 0.00007 0.00006 2.21599 A14 2.14119 0.00005 0.00001 0.00024 0.00025 2.14144 A15 1.96029 -0.00003 0.00001 -0.00009 -0.00007 1.96022 A16 1.87648 0.00002 -0.00003 -0.00008 -0.00011 1.87637 A17 1.91095 0.00003 0.00002 0.00018 0.00020 1.91115 A18 1.91958 0.00001 -0.00003 -0.00019 -0.00022 1.91936 A19 1.88236 -0.00002 0.00001 -0.00014 -0.00013 1.88223 A20 1.91414 0.00001 0.00003 0.00033 0.00035 1.91449 A21 1.83791 -0.00001 0.00005 0.00049 0.00053 1.83844 A22 1.94744 0.00010 0.00001 0.00056 0.00057 1.94801 A23 1.95858 -0.00015 0.00013 -0.00082 -0.00069 1.95789 A24 1.92821 0.00000 -0.00006 0.00021 0.00016 1.92836 A25 1.95034 0.00014 -0.00003 0.00045 0.00041 1.95075 A26 1.84361 -0.00008 -0.00009 -0.00085 -0.00094 1.84266 A27 2.09139 0.00019 0.00009 0.00104 0.00114 2.09253 A28 2.12008 -0.00015 -0.00010 -0.00091 -0.00101 2.11907 A29 2.06996 -0.00004 0.00001 -0.00018 -0.00017 2.06979 A30 2.08152 -0.00005 -0.00003 -0.00037 -0.00040 2.08112 A31 2.13236 0.00011 0.00004 0.00072 0.00076 2.13312 A32 2.06718 -0.00006 -0.00001 -0.00050 -0.00051 2.06667 A33 2.06813 0.00002 0.00000 0.00008 0.00009 2.06822 A34 2.09074 -0.00004 -0.00002 -0.00027 -0.00029 2.09045 A35 2.12229 0.00002 0.00001 0.00027 0.00028 2.12258 A36 2.05255 -0.00001 0.00004 0.00039 0.00044 2.05299 A37 2.07518 0.00002 -0.00003 -0.00016 -0.00019 2.07499 A38 2.15294 -0.00001 -0.00002 -0.00021 -0.00023 2.15271 A39 2.12648 0.00004 -0.00008 -0.00090 -0.00098 2.12550 A40 2.06583 -0.00009 -0.00010 -0.00097 -0.00106 2.06476 A41 2.10841 0.00005 0.00005 0.00014 0.00018 2.10860 A42 2.10800 0.00004 0.00006 0.00086 0.00092 2.10892 A43 2.23183 -0.00038 0.00009 -0.00106 -0.00097 2.23086 A44 2.04348 0.00018 -0.00007 0.00028 0.00021 2.04369 A45 2.00780 0.00020 -0.00002 0.00076 0.00075 2.00854 A46 1.96534 0.00017 -0.00004 0.00031 0.00027 1.96561 A47 2.19037 -0.00026 0.00006 -0.00053 -0.00047 2.18990 A48 2.12631 0.00009 -0.00002 0.00021 0.00019 2.12650 A49 1.94539 0.00001 -0.00001 0.00002 0.00002 1.94541 A50 2.10090 0.00003 0.00002 0.00027 0.00029 2.10119 A51 2.23683 -0.00004 -0.00001 -0.00029 -0.00030 2.23653 A52 1.99986 0.00010 -0.00001 0.00021 0.00020 2.00006 A53 2.09328 -0.00008 0.00000 -0.00016 -0.00016 2.09312 A54 2.18998 -0.00002 0.00001 -0.00004 -0.00004 2.18994 A55 2.12386 0.00002 0.00002 0.00019 0.00021 2.12407 A56 2.08065 -0.00000 -0.00001 -0.00009 -0.00010 2.08055 A57 2.07867 -0.00002 -0.00001 -0.00010 -0.00011 2.07856 A58 2.10632 0.00000 0.00001 0.00002 0.00002 2.10634 A59 2.10602 -0.00002 -0.00001 -0.00011 -0.00012 2.10590 A60 2.07083 0.00001 0.00000 0.00009 0.00010 2.07092 A61 2.09016 0.00005 0.00001 0.00021 0.00022 2.09038 A62 2.10125 -0.00002 0.00001 0.00002 0.00003 2.10128 A63 2.09177 -0.00003 -0.00002 -0.00023 -0.00025 2.09152 A64 2.09465 -0.00006 -0.00002 -0.00031 -0.00033 2.09432 A65 2.09270 0.00010 0.00001 0.00036 0.00037 2.09307 A66 2.09583 -0.00003 0.00001 -0.00005 -0.00003 2.09580 A67 2.09033 0.00003 0.00002 0.00019 0.00020 2.09053 A68 2.09157 -0.00003 -0.00002 -0.00026 -0.00028 2.09129 A69 2.10129 0.00000 0.00000 0.00007 0.00007 2.10136 A70 2.10623 -0.00000 0.00000 -0.00000 -0.00000 2.10623 A71 2.07579 -0.00002 -0.00001 -0.00017 -0.00018 2.07561 A72 2.10117 0.00002 0.00001 0.00017 0.00018 2.10135 A73 3.14441 -0.00034 0.00020 -0.01598 -0.01578 3.12863 A74 3.14176 -0.00002 0.00002 -0.00108 -0.00106 3.14070 D1 -0.00566 0.00004 -0.00019 0.00126 0.00108 -0.00459 D2 3.08465 0.00003 -0.00009 0.00108 0.00099 3.08564 D3 -0.00125 -0.00004 0.00020 -0.00099 -0.00079 -0.00204 D4 3.12978 -0.00002 0.00006 -0.00044 -0.00038 3.12940 D5 -2.89250 0.00003 0.00025 0.00234 0.00260 -2.88990 D6 -0.80007 0.00008 0.00022 0.00321 0.00342 -0.79665 D7 1.26517 -0.00005 0.00019 0.00196 0.00215 1.26732 D8 0.00189 0.00008 -0.00009 0.00209 0.00201 0.00389 D9 3.13780 -0.00002 0.00001 -0.00052 -0.00051 3.13729 D10 -0.00537 -0.00004 0.00004 -0.00095 -0.00092 -0.00629 D11 3.13582 -0.00004 -0.00000 -0.00121 -0.00121 3.13461 D12 -0.00554 0.00005 -0.00007 0.00154 0.00147 -0.00407 D13 -3.10487 0.00004 -0.00006 0.00103 0.00098 -3.10389 D14 0.00226 -0.00008 0.00010 -0.00228 -0.00219 0.00007 D15 -3.13376 0.00001 0.00000 0.00028 0.00028 -3.13348 D16 0.00725 -0.00001 0.00002 -0.00037 -0.00035 0.00690 D17 -3.13396 -0.00001 0.00006 -0.00013 -0.00007 -3.13404 D18 3.10196 0.00000 0.00001 0.00018 0.00019 3.10215 D19 -0.03925 0.00000 0.00004 0.00042 0.00047 -0.03879 D20 1.78364 0.00001 -0.00005 0.00024 0.00019 1.78383 D21 -0.33041 0.00002 -0.00000 0.00058 0.00058 -0.32982 D22 -2.40887 -0.00002 -0.00002 0.00013 0.00011 -2.40876 D23 -1.30657 0.00001 -0.00003 -0.00034 -0.00038 -1.30694 D24 2.86257 0.00001 0.00002 0.00000 0.00002 2.86259 D25 0.78411 -0.00002 -0.00001 -0.00045 -0.00045 0.78365 D26 0.01125 -0.00004 0.00012 -0.00118 -0.00106 0.01019 D27 -3.08121 -0.00001 0.00002 -0.00098 -0.00096 -3.08217 D28 -0.01248 0.00001 0.00004 0.00042 0.00046 -0.01203 D29 3.14085 0.00001 -0.00004 0.00043 0.00039 3.14124 D30 1.14248 0.00007 -0.00019 0.00088 0.00069 1.14317 D31 -0.96263 -0.00004 -0.00019 -0.00020 -0.00039 -0.96302 D32 -3.00986 -0.00003 -0.00002 0.00044 0.00042 -3.00943 D33 -3.05159 0.00008 -0.00024 0.00059 0.00035 -3.05124 D34 1.12649 -0.00004 -0.00024 -0.00049 -0.00073 1.12576 D35 -0.92074 -0.00003 -0.00007 0.00016 0.00009 -0.92065 D36 -0.96475 0.00008 -0.00022 0.00079 0.00057 -0.96418 D37 -3.06986 -0.00004 -0.00023 -0.00028 -0.00051 -3.07037 D38 1.16610 -0.00003 -0.00005 0.00036 0.00030 1.16640 D39 -0.05316 -0.00010 0.00033 0.00010 0.00043 -0.05273 D40 -3.13029 -0.00009 0.00033 0.00094 0.00127 -3.12902 D41 1.98519 -0.00004 0.00036 0.00119 0.00155 1.98673 D42 -1.09194 -0.00003 0.00036 0.00203 0.00238 -1.08956 D43 -2.18601 0.00007 0.00023 0.00133 0.00156 -2.18445 D44 1.02005 0.00009 0.00023 0.00217 0.00240 1.02244 D45 0.10356 -0.00004 0.00008 -0.00252 -0.00244 0.10112 D46 -3.02379 -0.00003 0.00016 -0.00134 -0.00118 -3.02497 D47 -1.95640 -0.00002 -0.00004 -0.00289 -0.00293 -1.95934 D48 1.19943 -0.00001 0.00003 -0.00171 -0.00167 1.19776 D49 2.22924 -0.00005 0.00010 -0.00287 -0.00276 2.22648 D50 -0.89811 -0.00004 0.00018 -0.00168 -0.00150 -0.89961 D51 -3.10315 0.00001 0.00004 0.00067 0.00072 -3.10243 D52 -0.03271 -0.00005 -0.00005 -0.00179 -0.00184 -0.03455 D53 -0.02417 -0.00000 0.00004 -0.00017 -0.00013 -0.02430 D54 3.04626 -0.00006 -0.00006 -0.00263 -0.00269 3.04358 D55 0.06368 -0.00003 -0.00016 -0.00186 -0.00202 0.06166 D56 -3.12426 -0.00002 0.00000 -0.00110 -0.00109 -3.12535 D57 -3.01422 -0.00003 -0.00016 -0.00108 -0.00124 -3.01546 D58 0.08103 -0.00001 -0.00000 -0.00031 -0.00031 0.08071 D59 -3.14029 -0.00002 0.00003 -0.00057 -0.00054 -3.14083 D60 -0.06717 0.00002 -0.00002 0.00083 0.00081 -0.06636 D61 0.06980 0.00003 0.00012 0.00175 0.00187 0.07166 D62 -3.14027 0.00007 0.00007 0.00315 0.00322 -3.13706 D63 -3.11034 0.00003 -0.00008 0.00053 0.00044 -3.10990 D64 0.10477 0.00002 -0.00003 0.00027 0.00024 0.10501 D65 0.10060 -0.00002 -0.00003 -0.00090 -0.00093 0.09966 D66 -2.96748 -0.00003 0.00002 -0.00115 -0.00114 -2.96862 D67 -0.04303 0.00000 0.00007 0.00039 0.00046 -0.04257 D68 3.02150 0.00001 0.00002 0.00066 0.00068 3.02218 D69 3.04686 0.00002 0.00011 0.00096 0.00107 3.04793 D70 -0.04725 0.00002 -0.00005 0.00021 0.00015 -0.04710 D71 0.08239 -0.00001 0.00002 -0.00008 -0.00006 0.08233 D72 -3.11493 -0.00003 0.00012 -0.00028 -0.00015 -3.11508 D73 -3.07320 -0.00002 -0.00006 -0.00125 -0.00131 -3.07451 D74 0.01267 -0.00004 0.00005 -0.00144 -0.00140 0.01127 D75 0.00804 0.00003 -0.00018 0.00057 0.00038 0.00842 D76 3.13714 0.00002 -0.00010 0.00056 0.00046 3.13760 D77 -3.12195 0.00000 -0.00003 -0.00004 -0.00008 -3.12203 D78 0.00715 -0.00000 0.00005 -0.00005 -0.00000 0.00715 D79 -3.05199 -0.00002 0.00002 -0.00122 -0.00120 -3.05319 D80 0.08869 -0.00001 0.00001 -0.00109 -0.00108 0.08761 D81 0.10271 -0.00001 -0.00006 -0.00122 -0.00128 0.10143 D82 -3.03979 -0.00001 -0.00007 -0.00109 -0.00116 -3.04095 D83 -3.13862 0.00000 -0.00000 0.00008 0.00007 -3.13854 D84 0.01100 0.00000 0.00000 0.00008 0.00008 0.01108 D85 0.00388 -0.00000 0.00001 -0.00005 -0.00005 0.00384 D86 -3.12969 -0.00000 0.00001 -0.00005 -0.00004 -3.12972 D87 3.13896 -0.00000 0.00000 -0.00010 -0.00010 3.13886 D88 -0.00161 -0.00001 0.00000 -0.00018 -0.00018 -0.00179 D89 -0.00352 0.00000 -0.00001 0.00002 0.00001 -0.00350 D90 3.13909 -0.00000 -0.00001 -0.00005 -0.00006 3.13903 D91 -0.00149 0.00000 -0.00000 0.00004 0.00004 -0.00145 D92 -3.14023 0.00000 0.00000 0.00004 0.00004 -3.14019 D93 3.13224 0.00000 -0.00000 0.00003 0.00003 3.13227 D94 -0.00650 0.00000 -0.00000 0.00003 0.00003 -0.00647 D95 -0.00132 0.00000 -0.00001 0.00001 0.00000 -0.00132 D96 -3.14146 -0.00000 -0.00000 -0.00001 -0.00002 -3.14148 D97 3.13744 0.00000 -0.00001 0.00001 0.00000 3.13744 D98 -0.00271 -0.00000 -0.00000 -0.00001 -0.00001 -0.00272 D99 0.00168 -0.00000 0.00000 -0.00004 -0.00003 0.00164 D100 -3.14074 -0.00000 0.00000 -0.00001 -0.00000 -3.14075 D101 -3.14136 -0.00000 0.00000 -0.00002 -0.00001 -3.14138 D102 -0.00060 0.00000 -0.00000 0.00001 0.00001 -0.00059 D103 0.00077 0.00000 0.00000 0.00002 0.00002 0.00079 D104 3.14133 0.00000 0.00000 0.00010 0.00010 3.14143 D105 -3.14000 -0.00000 0.00000 -0.00001 -0.00000 -3.14000 D106 0.00056 0.00000 0.00000 0.00007 0.00007 0.00064 Item Value Threshold Converged? Maximum Force 0.000466 0.000002 NO RMS Force 0.000101 0.000001 NO Maximum Displacement 0.029372 0.000006 NO RMS Displacement 0.004010 0.000004 NO Predicted change in Energy=-6.963223D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.188992 5.345291 7.724585 2 9 0 -0.331954 7.421684 1.475320 3 9 0 2.981362 10.158314 4.814419 4 8 0 2.736291 5.924485 5.045823 5 1 0 1.786948 5.747354 5.015528 6 7 0 5.130119 6.097801 1.599383 7 7 0 4.905352 8.153570 2.516283 8 7 0 4.747608 7.194712 3.453674 9 7 0 1.891899 7.714538 8.751925 10 7 0 -0.116904 9.160312 15.940292 11 6 0 5.131786 7.445199 1.426119 12 6 0 4.879813 5.978868 2.888139 13 6 0 4.430215 7.537731 4.814894 14 6 0 2.935654 7.314883 5.143280 15 6 0 2.028812 8.100580 4.133660 16 6 0 1.210286 7.400807 3.242085 17 6 0 0.449028 8.108169 2.323389 18 6 0 0.419476 9.505915 2.317600 19 6 0 1.265277 10.165027 3.177973 20 6 0 2.073177 9.492155 4.047480 21 6 0 2.585462 7.835223 6.477738 22 6 0 2.215459 7.113152 7.600983 23 6 0 1.743055 5.493296 9.350777 24 6 0 1.635936 6.833120 9.731546 25 6 0 1.262839 7.312718 11.071315 26 6 0 1.089768 6.431900 12.146670 27 6 0 0.734670 6.906234 13.398978 28 6 0 0.547863 8.280605 13.594876 29 6 0 0.721728 9.170371 12.526705 30 6 0 1.076410 8.685845 11.278592 31 6 0 0.181456 8.773794 14.886112 32 1 0 5.311965 7.919618 0.471069 33 1 0 4.785434 5.060686 3.449610 34 1 0 1.198271 6.318358 3.196900 35 1 0 -0.311892 10.014029 1.691012 36 1 0 2.602161 8.912280 6.608219 37 1 0 1.570037 4.611922 9.952967 38 1 0 1.238392 5.364947 12.017350 39 1 0 0.603174 6.220172 14.228592 40 1 0 0.577124 10.234115 12.681737 41 1 0 1.213436 9.365406 10.444866 42 1 0 4.690074 8.584870 4.957781 43 1 0 5.018942 6.915943 5.494751 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.051233 0.000000 3 F 5.679974 5.442132 0.000000 4 O 2.794775 4.940063 4.247225 0.000000 5 H 2.768083 4.452662 4.574237 0.966201 0.000000 6 N 6.836270 5.621592 5.607261 4.199810 4.792666 7 N 6.510871 5.389679 3.605851 4.009017 4.664820 8 N 5.311078 5.455946 3.708664 2.862484 3.646881 9 N 2.599427 7.614478 4.760559 4.201485 4.223919 10 N 9.347159 14.570672 11.592252 11.717540 11.602732 11 C 7.262253 5.464012 4.844161 4.599263 5.191769 12 C 5.570740 5.589302 4.978196 3.041915 3.761010 13 C 4.277402 5.817600 2.994433 2.350589 3.198838 14 C 3.331656 4.913512 2.862751 1.407994 1.947560 15 C 4.529019 3.619515 2.367500 2.463322 2.524651 16 C 5.027506 2.345293 3.634941 2.785981 2.492297 17 C 6.311409 1.341796 4.101346 4.172732 3.822446 18 C 7.048224 2.370254 3.636343 5.063346 4.824476 19 C 6.689901 3.602237 2.371276 4.861578 4.812960 20 C 5.543554 4.085035 1.362632 3.763599 3.878476 21 C 2.812752 5.805732 2.884462 2.392498 2.671120 22 C 1.772374 6.641405 4.198162 2.865840 2.955267 23 C 1.692710 8.369419 6.623771 4.439039 4.342909 24 C 2.558789 8.507895 6.086479 4.898204 4.841748 25 C 3.991131 9.728225 7.085160 6.356477 6.276752 26 C 4.684426 10.811044 8.439561 7.306882 7.197767 27 C 6.062205 11.982362 9.450836 8.645549 8.528337 28 C 6.765330 12.181768 9.302910 9.133828 9.030941 29 C 6.312246 11.238383 8.096995 8.399870 8.322831 30 C 5.002809 9.984275 6.898010 7.016247 6.954536 31 C 8.189768 13.488556 10.544921 10.558268 10.448223 32 H 8.306239 5.754153 5.413701 5.616318 6.147892 33 H 5.009782 5.971582 5.577023 2.737341 3.451743 34 H 4.735854 2.553969 4.532223 2.437038 1.994992 35 H 8.028420 2.601380 4.541147 6.104960 5.801900 36 H 3.760371 6.097341 2.216780 3.374313 3.635656 37 H 2.426236 9.131420 7.691487 5.211816 5.070952 38 H 4.396801 10.854978 8.825900 7.152549 7.033680 39 H 6.751470 12.843833 10.478139 9.431907 9.300830 40 H 7.146473 11.589649 8.226834 9.030066 8.964678 41 H 4.951056 9.306935 5.954510 6.580933 6.549575 42 H 4.940191 6.221037 2.327225 3.301919 4.059923 43 H 3.930359 6.711460 3.889415 2.528838 3.470020 6 7 8 9 10 6 N 0.000000 7 N 2.262170 0.000000 8 N 2.188132 1.350183 0.000000 9 N 8.016156 6.939516 6.041255 0.000000 10 N 15.574719 14.368040 13.544101 7.602510 0.000000 11 C 1.358493 1.319667 2.078777 8.014789 15.529055 12 C 1.318215 2.206413 1.347436 6.806186 14.333438 13 C 3.592043 2.426649 1.439209 4.687699 12.127800 14 C 4.342369 3.388837 2.480401 3.777760 11.370980 15 C 4.477922 3.300484 2.945306 4.636394 12.046729 16 C 4.445378 3.840177 3.549633 5.560698 12.888046 17 C 5.145714 4.460728 4.537591 6.600220 13.669211 18 C 5.858432 4.689498 5.036372 6.839415 13.637627 19 C 5.828488 4.211168 4.585347 6.120988 12.876205 20 C 5.182635 3.486773 3.575392 5.032354 12.097336 21 C 5.769944 4.601777 3.772279 2.380656 9.929681 22 C 6.748732 5.845697 4.859898 1.338291 8.898025 23 C 8.480669 7.986707 6.833592 2.305362 7.767120 24 C 8.881559 8.030734 7.016048 1.342413 6.858337 25 C 10.302882 9.336140 8.377708 2.436544 5.387414 26 C 11.299615 10.500818 9.462021 3.716566 4.826164 27 C 12.617606 11.721070 10.728279 4.856710 3.502045 28 C 13.025112 11.905421 11.030004 5.057770 2.591674 29 C 12.177066 10.897024 10.120811 4.211616 3.515108 30 C 10.808219 9.577169 8.771004 2.827102 4.835345 31 C 14.428699 13.255660 12.411441 6.455686 1.161770 32 H 2.150622 2.098325 3.120884 8.961668 16.441070 33 H 2.148896 3.232864 2.134365 6.597728 14.030573 34 H 4.249722 4.192099 3.664931 5.769639 13.122515 35 H 6.705275 5.600180 6.054260 7.746021 14.276163 36 H 6.276966 4.756497 4.183795 2.556274 9.723292 37 H 9.201325 8.886611 7.681703 3.342502 7.705951 38 H 11.145252 10.559037 9.433937 4.075616 5.624153 39 H 13.416599 12.626359 11.585548 5.821325 3.477478 40 H 12.675070 11.242716 10.572987 4.849775 3.500415 41 H 10.210789 8.829564 8.128902 2.460026 5.657877 42 H 4.202140 2.488629 2.048948 4.794038 12.002238 43 H 3.981910 3.227366 2.077819 4.585339 11.854257 11 12 13 14 15 11 C 0.000000 12 C 2.085934 0.000000 13 C 3.461872 2.518844 0.000000 14 C 4.319405 3.263487 1.546354 0.000000 15 C 4.169981 3.765792 2.558830 1.568124 0.000000 16 C 4.321790 3.951281 3.586143 2.568817 1.398061 17 C 4.813818 4.948204 4.731051 3.842446 2.402677 18 C 5.219880 5.714908 5.118227 4.372212 2.804104 19 C 5.041463 5.538303 4.427079 3.843945 2.399639 20 C 4.518479 4.643755 3.156632 2.585567 1.394946 21 C 5.670514 4.647076 2.501332 1.474506 2.423835 22 C 6.836970 5.531391 3.584369 2.568985 3.610012 23 C 8.837060 7.200050 5.654625 4.737458 5.839341 24 C 9.031928 7.621332 5.698942 4.793073 5.753011 25 C 10.393080 9.045774 7.016103 6.159539 7.024137 26 C 11.501951 10.014493 8.132428 7.296192 8.238606 27 C 12.766145 11.336664 9.367088 8.553822 9.431192 28 C 13.030306 11.777011 9.628738 8.835363 9.578112 29 C 12.068464 10.971659 8.711510 7.928384 8.561315 30 C 10.726439 9.601734 7.371944 6.555790 7.231850 31 C 14.402858 13.184745 11.000419 10.229213 10.930744 32 H 1.081508 3.129775 4.448835 5.276563 4.922033 33 H 3.146486 1.080377 2.850602 3.372181 4.160269 34 H 4.458472 3.710032 3.814477 2.792839 2.177988 35 H 6.025171 6.683520 6.195019 5.454365 3.886735 36 H 5.950251 5.256577 2.906403 2.192930 2.666651 37 H 9.665435 7.920539 6.568163 5.683660 6.800407 38 H 11.474324 9.847808 8.172153 7.344098 8.382184 39 H 13.634967 12.122448 10.246947 9.443609 10.367065 40 H 12.458408 11.512376 9.165370 8.420981 8.929109 41 H 10.018905 9.056217 6.736812 5.939486 6.488139 42 H 3.737190 3.333266 1.088321 2.173769 2.827725 43 H 4.104462 2.773426 1.093355 2.150064 3.492393 16 17 18 19 20 16 C 0.000000 17 C 1.387039 0.000000 18 C 2.431364 1.398070 0.000000 19 C 2.765511 2.372181 1.374791 0.000000 20 C 2.401453 2.743313 2.393199 1.364368 0.000000 21 C 3.542496 4.679473 4.978901 4.249626 2.985634 22 C 4.482534 5.653613 6.071656 5.457088 4.278701 23 C 6.421726 7.608959 8.204788 7.756085 6.650174 24 C 6.528136 7.610210 7.974347 7.361271 6.290489 25 C 7.829902 8.821635 9.063603 8.392885 7.398706 26 C 8.957954 9.985854 10.320342 9.716201 8.713732 27 C 10.180044 11.144277 11.386598 10.741053 9.794340 28 C 10.411202 11.273239 11.344374 10.610259 9.744085 29 C 9.464365 10.262080 10.219088 9.417195 8.592276 30 C 8.139698 8.995720 9.022386 8.236727 7.343886 31 C 11.769747 12.583190 12.592067 11.840216 11.025905 32 H 4.977094 5.207187 5.464656 5.361425 5.074774 33 H 4.277957 5.418481 6.332700 6.206415 5.229885 34 H 1.083458 2.127865 3.397088 3.847299 3.400284 35 H 3.398791 2.147370 1.088895 2.172859 3.393206 36 H 3.943695 4.862340 4.850353 3.888859 2.678332 37 H 7.276210 8.467046 9.141869 8.765295 7.677538 38 H 9.008373 10.105505 10.578439 10.058631 9.013852 39 H 11.066428 12.054964 12.357248 11.752295 10.794528 40 H 9.876009 10.575038 10.390883 9.528895 8.794263 41 H 7.465903 8.253687 8.167163 7.310937 6.456141 42 H 4.056420 5.015350 5.104594 4.170593 2.915470 43 H 4.451456 5.688853 6.160952 5.478504 4.172408 21 22 23 24 25 21 C 0.000000 22 C 1.385630 0.000000 23 C 3.801135 2.430818 0.000000 24 C 3.534555 2.225660 1.396993 0.000000 25 C 4.808669 3.604236 2.549736 1.471120 0.000000 26 C 6.028532 4.732288 3.020724 2.508405 1.400778 27 C 7.224404 5.987678 4.404675 3.777258 2.421199 28 C 7.416456 6.330132 5.216316 4.266665 2.795774 29 C 6.468858 5.543114 4.964928 3.756518 2.421123 30 C 5.103822 4.158798 3.788569 2.477702 1.401142 31 C 8.795505 7.743900 6.621192 5.696602 4.225731 32 H 6.597045 7.815012 9.872861 10.022480 11.363493 33 H 4.659130 5.296347 6.653345 7.247316 8.693142 34 H 3.871572 4.589370 6.232794 6.569485 7.937211 35 H 6.004548 7.051975 9.128627 8.863544 9.887717 36 H 1.085060 2.090929 4.466446 3.874490 4.926623 37 H 4.847471 3.493500 1.081382 2.233179 2.939280 38 H 6.213224 4.849244 2.716940 2.745627 2.165500 39 H 8.161716 6.879104 5.061695 4.654646 3.405468 40 H 6.948216 6.183737 5.910165 4.625092 3.405617 41 H 4.467888 3.763558 4.058419 2.664545 2.146721 42 H 2.702153 3.908478 6.127085 5.931714 7.123175 43 H 2.780856 3.512068 5.255883 5.422363 6.735266 26 27 28 29 30 26 C 0.000000 27 C 1.385411 0.000000 28 C 2.410118 1.400774 0.000000 29 C 2.789104 2.426386 1.401036 0.000000 30 C 2.415368 2.789236 2.410135 1.385045 0.000000 31 C 3.716724 2.450590 1.429958 2.452747 3.717913 32 H 12.504395 13.751706 13.966434 12.960440 11.633124 33 H 9.548666 10.899755 11.456496 10.760895 9.391038 34 H 8.951147 10.229512 10.601478 9.767616 8.422208 35 H 11.140784 12.158542 12.060096 10.917526 9.778198 36 H 6.254123 7.322988 7.309755 6.215393 4.918493 37 H 2.890555 4.223352 5.269495 5.303132 4.312516 38 H 1.084989 2.130305 3.386219 3.873969 3.405930 39 H 2.148489 1.084542 2.156395 3.407955 3.873758 40 H 3.873750 3.407939 2.156590 1.084664 2.148312 41 H 3.393654 3.873438 3.397403 2.147992 1.084287 42 H 8.323317 9.471898 9.583835 8.566166 7.281581 43 H 7.740848 8.990655 9.352265 8.543820 7.220036 31 32 33 34 35 31 C 0.000000 32 H 15.324660 0.000000 33 H 12.875456 4.162022 0.000000 34 H 11.987524 5.188128 3.809637 0.000000 35 H 13.262437 6.123935 7.321953 4.266881 0.000000 36 H 8.625688 6.781816 5.438591 4.509594 5.821038 37 H 6.601913 10.716775 7.268688 6.978149 10.049095 38 H 4.578990 12.507475 9.277944 8.871918 11.430249 39 H 2.670424 14.640023 11.619904 11.048168 13.130941 40 H 2.673642 13.299474 11.388872 10.280131 11.028818 41 H 4.597788 10.879562 8.956751 7.862425 8.909393 42 H 10.905737 4.578197 3.834520 4.520007 6.142796 43 H 10.726161 5.131336 2.771120 4.498306 7.244609 36 37 38 39 40 36 H 0.000000 37 H 5.544880 0.000000 38 H 6.610758 2.222321 0.000000 39 H 8.325472 4.669290 2.454487 0.000000 40 H 6.537250 6.327805 4.958577 4.301765 0.000000 41 H 4.105330 4.792154 4.298488 4.957974 2.482567 42 H 2.681515 7.104283 8.492321 10.403966 8.904823 43 H 3.326560 6.089265 7.696911 9.811375 9.077046 41 42 43 41 H 0.000000 42 H 6.542504 0.000000 43 H 6.707114 1.783762 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): 0.3178751 0.0584172 0.0553316 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 2805.2704600298 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 : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.92D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-102033.chk" B after Tr= 0.001997 -0.000748 0.000074 Rot= 1.000000 -0.000015 -0.000014 -0.000079 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= 37128972. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1764. Iteration 1 A*A^-1 deviation from orthogonality is 4.00D-15 for 941 570. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1764. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2356 1526. Error on total polarization charges = 0.00579 SCF Done: E(RPBE1PBE) = -1753.08831465 A.U. after 10 cycles NFock= 10 Conv=0.79D-08 -V/T= 2.0069 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 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 0.000042389 -0.000098134 -0.000068576 2 9 0.000071351 0.000055413 0.000092121 3 9 -0.000053544 0.000093384 -0.000083242 4 8 -0.000079132 -0.000232379 0.000073249 5 1 0.000063894 0.000014875 -0.000069478 6 7 -0.000130378 -0.000144672 0.000072068 7 7 -0.000131149 0.000176673 -0.000017269 8 7 0.000023103 -0.000019631 -0.000015037 9 7 0.000012148 0.000014217 -0.000117448 10 7 0.000015490 0.000439485 -0.000138985 11 6 0.000125632 -0.000043296 0.000260021 12 6 0.000060486 -0.000045935 -0.000228545 13 6 0.000047920 0.000006344 -0.000067848 14 6 0.000186165 0.000317527 -0.000149165 15 6 -0.000090264 -0.000247823 0.000014078 16 6 0.000022859 0.000054045 0.000050013 17 6 -0.000066500 -0.000204859 -0.000101302 18 6 0.000045748 0.000217340 0.000034718 19 6 0.000018575 -0.000150088 -0.000015227 20 6 -0.000059626 0.000268392 0.000028428 21 6 -0.000065560 0.000022426 0.000099610 22 6 -0.000066221 0.000109790 0.000076774 23 6 -0.000031542 0.000049510 0.000099012 24 6 0.000032822 -0.000116001 -0.000034007 25 6 0.000014927 -0.000018846 -0.000005698 26 6 -0.000031141 0.000027475 0.000079870 27 6 0.000004341 -0.000108174 0.000046142 28 6 -0.000001348 0.000583223 -0.000139733 29 6 0.000046402 -0.000090174 -0.000132706 30 6 -0.000022927 0.000140875 0.000036646 31 6 -0.000019397 -0.000962665 0.000276689 32 1 -0.000015054 -0.000009613 0.000041317 33 1 0.000009519 0.000009072 -0.000021889 34 1 0.000004778 -0.000024369 -0.000024433 35 1 -0.000004144 -0.000001348 0.000014341 36 1 0.000028870 -0.000047912 0.000023816 37 1 -0.000000948 0.000020903 -0.000000846 38 1 -0.000009863 0.000014593 0.000018470 39 1 0.000003198 0.000001864 -0.000006099 40 1 0.000005014 0.000002338 -0.000014121 41 1 -0.000001500 -0.000016350 0.000011393 42 1 0.000004882 -0.000061726 0.000029344 43 1 -0.000010272 0.000004230 -0.000026467 ------------------------------------------------------------------- Cartesian Forces: Max 0.000962665 RMS 0.000140674 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001011290 RMS 0.000092024 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= 2.26D-06 DEPred=-6.96D-06 R=-3.25D-01 Trust test=-3.25D-01 RLast= 2.04D-02 DXMaxT set to 9.62D-02 ITU= -1 1 0 -1 1 0 Eigenvalues --- 0.00233 0.00813 0.01030 0.01149 0.01196 Eigenvalues --- 0.01325 0.01441 0.01563 0.01666 0.01693 Eigenvalues --- 0.01726 0.01795 0.01833 0.01983 0.02045 Eigenvalues --- 0.02078 0.02078 0.02116 0.02136 0.02140 Eigenvalues --- 0.02147 0.02181 0.02182 0.02202 0.02212 Eigenvalues --- 0.02215 0.02223 0.02256 0.02276 0.02293 Eigenvalues --- 0.02327 0.02458 0.02475 0.02523 0.02544 Eigenvalues --- 0.03240 0.04315 0.05070 0.05548 0.07084 Eigenvalues --- 0.07186 0.08162 0.09432 0.11877 0.12882 Eigenvalues --- 0.15651 0.15969 0.15998 0.16000 0.16000 Eigenvalues --- 0.16000 0.16001 0.16004 0.16014 0.16024 Eigenvalues --- 0.16304 0.17080 0.19988 0.21953 0.22235 Eigenvalues --- 0.22801 0.22992 0.23460 0.23612 0.23690 Eigenvalues --- 0.23716 0.23902 0.24664 0.24915 0.24953 Eigenvalues --- 0.24976 0.24991 0.24999 0.25466 0.25666 Eigenvalues --- 0.26673 0.27825 0.28253 0.29285 0.33835 Eigenvalues --- 0.34318 0.34613 0.34939 0.35069 0.35230 Eigenvalues --- 0.35335 0.35373 0.35432 0.35462 0.35552 Eigenvalues --- 0.35618 0.35791 0.35809 0.35874 0.36191 Eigenvalues --- 0.39888 0.41030 0.41705 0.42438 0.42994 Eigenvalues --- 0.43795 0.44179 0.44405 0.45520 0.45634 Eigenvalues --- 0.46341 0.46717 0.46766 0.46778 0.48220 Eigenvalues --- 0.48740 0.49958 0.51601 0.51918 0.52405 Eigenvalues --- 0.53067 0.54085 0.54540 0.56106 0.57427 Eigenvalues --- 0.59763 0.63560 1.26710 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 6 5 4 RFO step: Lambda=-1.61376495D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.50803 0.62173 -0.12976 Iteration 1 RMS(Cart)= 0.00214454 RMS(Int)= 0.00001298 Iteration 2 RMS(Cart)= 0.00001301 RMS(Int)= 0.00000024 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000024 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34930 0.00009 -0.00007 0.00024 0.00017 3.34947 R2 3.19876 0.00007 -0.00010 0.00027 0.00018 3.19894 R3 2.53563 -0.00013 0.00013 -0.00028 -0.00016 2.53547 R4 2.57500 -0.00004 -0.00017 0.00020 0.00003 2.57503 R5 1.82586 -0.00006 -0.00022 0.00037 0.00016 1.82601 R6 2.66072 0.00022 -0.00018 0.00042 0.00025 2.66097 R7 2.56718 0.00005 0.00004 -0.00005 -0.00001 2.56717 R8 2.49106 -0.00023 -0.00010 -0.00000 -0.00010 2.49096 R9 2.55148 -0.00007 -0.00025 0.00033 0.00008 2.55155 R10 2.49381 -0.00005 0.00001 -0.00004 -0.00003 2.49377 R11 2.54628 0.00011 0.00001 0.00008 0.00009 2.54638 R12 2.71971 -0.00008 0.00008 -0.00020 -0.00012 2.71959 R13 2.52900 -0.00009 0.00005 -0.00012 -0.00007 2.52893 R14 2.53679 0.00005 0.00016 -0.00020 -0.00004 2.53675 R15 2.19543 0.00002 0.00002 -0.00003 -0.00001 2.19542 R16 2.04375 -0.00004 -0.00009 0.00010 0.00001 2.04377 R17 2.04162 -0.00002 -0.00006 0.00009 0.00003 2.04164 R18 2.92219 -0.00004 0.00004 -0.00012 -0.00007 2.92211 R19 2.05663 -0.00005 -0.00003 0.00003 -0.00001 2.05662 R20 2.06614 -0.00002 -0.00005 0.00008 0.00003 2.06617 R21 2.96333 0.00009 0.00029 -0.00042 -0.00012 2.96320 R22 2.78641 0.00010 -0.00007 0.00023 0.00016 2.78657 R23 2.64195 -0.00002 -0.00003 0.00005 0.00002 2.64197 R24 2.63607 0.00031 -0.00007 0.00026 0.00018 2.63625 R25 2.62112 -0.00001 -0.00003 0.00005 0.00002 2.62114 R26 2.04744 0.00003 -0.00007 0.00013 0.00006 2.04750 R27 2.64197 0.00012 -0.00001 0.00006 0.00006 2.64203 R28 2.59798 -0.00011 0.00008 -0.00023 -0.00014 2.59784 R29 2.05771 -0.00001 -0.00003 0.00005 0.00002 2.05773 R30 2.57828 -0.00009 0.00004 -0.00012 -0.00008 2.57820 R31 2.61846 -0.00001 0.00024 -0.00032 -0.00008 2.61838 R32 2.05047 -0.00004 0.00000 -0.00004 -0.00003 2.05043 R33 2.63993 -0.00007 -0.00003 -0.00004 -0.00006 2.63987 R34 2.04352 -0.00002 -0.00002 0.00003 0.00001 2.04352 R35 2.78001 0.00003 0.00003 -0.00003 0.00001 2.78002 R36 2.64709 0.00005 0.00004 -0.00004 0.00000 2.64709 R37 2.64777 0.00006 -0.00007 0.00012 0.00005 2.64783 R38 2.61805 -0.00009 0.00008 -0.00016 -0.00008 2.61797 R39 2.05033 -0.00002 -0.00006 0.00010 0.00004 2.05037 R40 2.64708 0.00002 -0.00005 0.00007 0.00002 2.64710 R41 2.04949 -0.00001 -0.00004 0.00007 0.00003 2.04952 R42 2.64758 0.00006 0.00001 0.00002 0.00003 2.64760 R43 2.70223 -0.00005 0.00001 -0.00004 -0.00003 2.70220 R44 2.61736 -0.00007 0.00007 -0.00013 -0.00006 2.61730 R45 2.04972 -0.00000 -0.00005 0.00009 0.00004 2.04976 R46 2.04901 -0.00002 -0.00001 0.00002 0.00000 2.04901 A1 1.55451 -0.00003 0.00022 -0.00034 -0.00012 1.55439 A2 1.89899 0.00000 0.00024 -0.00046 -0.00023 1.89876 A3 1.78688 -0.00009 -0.00065 0.00078 0.00014 1.78702 A4 1.78480 -0.00018 -0.00069 0.00077 0.00008 1.78488 A5 1.91554 0.00008 0.00036 -0.00043 -0.00007 1.91547 A6 2.10965 -0.00011 -0.00016 0.00007 -0.00009 2.10956 A7 2.25708 0.00003 -0.00021 0.00036 0.00016 2.25724 A8 1.95912 -0.00001 0.00023 -0.00030 -0.00007 1.95905 A9 2.01178 0.00018 0.00081 -0.00092 -0.00010 2.01167 A10 2.15067 -0.00008 -0.00039 0.00045 0.00006 2.15073 A11 2.12071 -0.00010 -0.00041 0.00046 0.00005 2.12076 A12 1.92575 0.00001 0.00017 -0.00021 -0.00004 1.92571 A13 2.21599 -0.00002 -0.00009 0.00006 -0.00003 2.21595 A14 2.14144 0.00001 -0.00008 0.00015 0.00007 2.14152 A15 1.96022 -0.00009 0.00009 -0.00020 -0.00010 1.96011 A16 1.87637 0.00005 -0.00008 0.00020 0.00013 1.87650 A17 1.91115 0.00001 -0.00003 -0.00001 -0.00004 1.91111 A18 1.91936 0.00004 -0.00000 0.00008 0.00008 1.91944 A19 1.88223 0.00002 0.00008 -0.00018 -0.00009 1.88214 A20 1.91449 -0.00002 -0.00007 0.00010 0.00003 1.91453 A21 1.83844 -0.00009 -0.00008 -0.00010 -0.00018 1.83826 A22 1.94801 -0.00004 -0.00025 0.00011 -0.00015 1.94787 A23 1.95789 -0.00000 0.00083 -0.00131 -0.00048 1.95741 A24 1.92836 0.00013 -0.00030 0.00071 0.00041 1.92877 A25 1.95075 0.00005 -0.00033 0.00072 0.00039 1.95114 A26 1.84266 -0.00004 0.00011 -0.00009 0.00003 1.84269 A27 2.09253 -0.00018 -0.00020 0.00011 -0.00008 2.09244 A28 2.11907 0.00026 0.00010 0.00006 0.00017 2.11924 A29 2.06979 -0.00007 0.00011 -0.00020 -0.00009 2.06970 A30 2.08112 0.00005 0.00007 -0.00002 0.00005 2.08117 A31 2.13312 -0.00001 -0.00022 0.00032 0.00010 2.13322 A32 2.06667 -0.00004 0.00021 -0.00040 -0.00019 2.06648 A33 2.06822 -0.00001 -0.00002 0.00005 0.00003 2.06824 A34 2.09045 0.00002 0.00008 -0.00010 -0.00002 2.09043 A35 2.12258 -0.00001 -0.00010 0.00011 0.00001 2.12259 A36 2.05299 -0.00003 -0.00006 -0.00001 -0.00006 2.05292 A37 2.07499 0.00002 -0.00001 0.00005 0.00005 2.07504 A38 2.15271 0.00001 0.00004 -0.00003 0.00001 2.15272 A39 2.12550 0.00010 0.00017 -0.00002 0.00014 2.12564 A40 2.06476 0.00019 0.00015 -0.00002 0.00013 2.06489 A41 2.10860 -0.00014 0.00009 -0.00020 -0.00011 2.10849 A42 2.10892 -0.00005 -0.00023 0.00019 -0.00003 2.10888 A43 2.23086 -0.00002 0.00082 -0.00113 -0.00031 2.23055 A44 2.04369 0.00003 -0.00039 0.00057 0.00018 2.04387 A45 2.00854 -0.00001 -0.00043 0.00056 0.00013 2.00867 A46 1.96561 0.00002 -0.00028 0.00038 0.00010 1.96571 A47 2.18990 -0.00000 0.00047 -0.00063 -0.00016 2.18974 A48 2.12650 -0.00002 -0.00017 0.00022 0.00005 2.12655 A49 1.94541 -0.00000 -0.00004 0.00004 0.00000 1.94541 A50 2.10119 0.00001 -0.00007 0.00015 0.00009 2.10128 A51 2.23653 -0.00001 0.00010 -0.00019 -0.00009 2.23645 A52 2.00006 0.00003 -0.00013 0.00022 0.00009 2.00015 A53 2.09312 -0.00000 0.00009 -0.00016 -0.00007 2.09305 A54 2.18994 -0.00002 0.00004 -0.00007 -0.00003 2.18992 A55 2.12407 -0.00002 -0.00002 0.00005 0.00003 2.12410 A56 2.08055 0.00002 0.00001 -0.00001 0.00000 2.08055 A57 2.07856 0.00000 0.00001 -0.00005 -0.00003 2.07853 A58 2.10634 0.00003 0.00001 0.00004 0.00006 2.10640 A59 2.10590 0.00000 0.00002 -0.00005 -0.00003 2.10587 A60 2.07092 -0.00004 -0.00003 0.00000 -0.00003 2.07089 A61 2.09038 -0.00003 -0.00007 0.00008 0.00001 2.09039 A62 2.10128 0.00001 0.00002 0.00000 0.00002 2.10130 A63 2.09152 0.00002 0.00005 -0.00008 -0.00003 2.09149 A64 2.09432 0.00001 0.00008 -0.00016 -0.00008 2.09424 A65 2.09307 -0.00023 -0.00015 -0.00002 -0.00018 2.09289 A66 2.09580 0.00021 0.00007 0.00018 0.00025 2.09605 A67 2.09053 0.00002 -0.00004 0.00013 0.00009 2.09062 A68 2.09129 0.00000 0.00006 -0.00012 -0.00006 2.09124 A69 2.10136 -0.00003 -0.00002 -0.00001 -0.00003 2.10133 A70 2.10623 -0.00004 0.00000 -0.00004 -0.00004 2.10619 A71 2.07561 0.00001 0.00004 -0.00008 -0.00004 2.07557 A72 2.10135 0.00002 -0.00004 0.00012 0.00008 2.10143 A73 3.12863 0.00101 0.00852 0.00537 0.01389 3.14252 A74 3.14070 0.00004 0.00061 -0.00011 0.00050 3.14120 D1 -0.00459 0.00001 -0.00125 0.00173 0.00048 -0.00410 D2 3.08564 -0.00001 -0.00084 0.00106 0.00022 3.08587 D3 -0.00204 -0.00001 0.00117 -0.00163 -0.00046 -0.00250 D4 3.12940 -0.00000 0.00043 -0.00062 -0.00019 3.12921 D5 -2.88990 0.00002 -0.00031 0.00140 0.00109 -2.88881 D6 -0.79665 0.00009 -0.00086 0.00225 0.00139 -0.79526 D7 1.26732 0.00002 -0.00033 0.00134 0.00101 1.26833 D8 0.00389 -0.00007 -0.00132 0.00093 -0.00038 0.00351 D9 3.13729 0.00001 0.00029 -0.00032 -0.00003 3.13726 D10 -0.00629 0.00004 0.00059 -0.00036 0.00023 -0.00606 D11 3.13461 0.00003 0.00059 -0.00057 0.00002 3.13463 D12 -0.00407 -0.00004 -0.00099 0.00079 -0.00020 -0.00427 D13 -3.10389 -0.00004 -0.00070 0.00057 -0.00013 -3.10403 D14 0.00007 0.00007 0.00145 -0.00108 0.00037 0.00044 D15 -3.13348 -0.00000 -0.00013 0.00015 0.00002 -3.13346 D16 0.00690 0.00000 0.00026 -0.00028 -0.00002 0.00687 D17 -3.13404 0.00002 0.00025 -0.00008 0.00017 -3.13387 D18 3.10215 -0.00001 -0.00006 -0.00004 -0.00011 3.10204 D19 -0.03879 0.00000 -0.00007 0.00016 0.00009 -0.03870 D20 1.78383 0.00002 -0.00029 0.00049 0.00020 1.78403 D21 -0.32982 -0.00000 -0.00029 0.00037 0.00008 -0.32974 D22 -2.40876 -0.00001 -0.00014 0.00013 -0.00001 -2.40877 D23 -1.30694 0.00003 0.00005 0.00024 0.00029 -1.30666 D24 2.86259 0.00001 0.00005 0.00012 0.00017 2.86276 D25 0.78365 -0.00000 0.00020 -0.00012 0.00008 0.78373 D26 0.01019 -0.00000 0.00098 -0.00134 -0.00036 0.00983 D27 -3.08217 0.00001 0.00056 -0.00067 -0.00010 -3.08227 D28 -0.01203 -0.00000 -0.00008 0.00008 -0.00000 -0.01203 D29 3.14124 -0.00000 -0.00034 0.00045 0.00011 3.14135 D30 1.14317 -0.00002 -0.00106 0.00144 0.00039 1.14356 D31 -0.96302 0.00002 -0.00054 0.00099 0.00045 -0.96257 D32 -3.00943 -0.00005 -0.00028 0.00019 -0.00009 -3.00952 D33 -3.05124 0.00001 -0.00109 0.00163 0.00053 -3.05071 D34 1.12576 0.00004 -0.00058 0.00118 0.00060 1.12635 D35 -0.92065 -0.00002 -0.00032 0.00038 0.00006 -0.92060 D36 -0.96418 0.00001 -0.00113 0.00170 0.00056 -0.96362 D37 -3.07037 0.00005 -0.00062 0.00124 0.00062 -3.06975 D38 1.16640 -0.00002 -0.00036 0.00044 0.00008 1.16649 D39 -0.05273 -0.00001 0.00106 -0.00234 -0.00128 -0.05400 D40 -3.12902 -0.00002 0.00065 -0.00180 -0.00115 -3.13017 D41 1.98673 -0.00007 0.00061 -0.00195 -0.00133 1.98540 D42 -1.08956 -0.00007 0.00020 -0.00141 -0.00121 -1.09077 D43 -2.18445 0.00004 0.00012 -0.00074 -0.00062 -2.18507 D44 1.02244 0.00003 -0.00029 -0.00020 -0.00050 1.02195 D45 0.10112 -0.00001 0.00151 -0.00225 -0.00074 0.10038 D46 -3.02497 -0.00002 0.00119 -0.00183 -0.00064 -3.02561 D47 -1.95934 0.00007 0.00128 -0.00173 -0.00045 -1.95979 D48 1.19776 0.00007 0.00096 -0.00131 -0.00035 1.19741 D49 2.22648 -0.00008 0.00175 -0.00293 -0.00118 2.22530 D50 -0.89961 -0.00009 0.00143 -0.00252 -0.00108 -0.90069 D51 -3.10243 -0.00001 -0.00019 0.00027 0.00008 -3.10235 D52 -0.03455 -0.00002 0.00070 -0.00127 -0.00057 -0.03512 D53 -0.02430 0.00001 0.00021 -0.00025 -0.00003 -0.02433 D54 3.04358 0.00000 0.00110 -0.00178 -0.00068 3.04290 D55 0.06166 0.00002 0.00038 -0.00029 0.00008 0.06174 D56 -3.12535 -0.00001 0.00055 -0.00083 -0.00029 -3.12564 D57 -3.01546 0.00001 -0.00002 0.00023 0.00021 -3.01525 D58 0.08071 -0.00001 0.00015 -0.00031 -0.00016 0.08055 D59 -3.14083 0.00001 0.00038 -0.00041 -0.00003 -3.14086 D60 -0.06636 -0.00000 -0.00047 0.00066 0.00018 -0.06618 D61 0.07166 0.00001 -0.00046 0.00104 0.00058 0.07224 D62 -3.13706 0.00001 -0.00131 0.00211 0.00080 -3.13626 D63 -3.10990 -0.00001 -0.00053 0.00061 0.00008 -3.10982 D64 0.10501 0.00000 -0.00024 0.00037 0.00012 0.10513 D65 0.09966 0.00000 0.00034 -0.00048 -0.00014 0.09952 D66 -2.96862 0.00001 0.00062 -0.00072 -0.00010 -2.96871 D67 -0.04257 -0.00000 0.00004 -0.00010 -0.00006 -0.04262 D68 3.02218 -0.00001 -0.00026 0.00016 -0.00010 3.02208 D69 3.04793 -0.00001 -0.00011 -0.00006 -0.00017 3.04777 D70 -0.04710 0.00001 -0.00028 0.00049 0.00021 -0.04689 D71 0.08233 0.00001 0.00010 -0.00002 0.00009 0.08242 D72 -3.11508 -0.00000 0.00055 -0.00075 -0.00019 -3.11527 D73 -3.07451 0.00002 0.00042 -0.00043 -0.00001 -3.07451 D74 0.01127 0.00000 0.00087 -0.00116 -0.00029 0.01099 D75 0.00842 0.00001 -0.00090 0.00127 0.00038 0.00880 D76 3.13760 0.00001 -0.00062 0.00088 0.00025 3.13785 D77 -3.12203 0.00000 -0.00009 0.00016 0.00007 -3.12196 D78 0.00715 -0.00000 0.00019 -0.00023 -0.00005 0.00710 D79 -3.05319 -0.00001 0.00067 -0.00123 -0.00056 -3.05376 D80 0.08761 -0.00001 0.00058 -0.00107 -0.00049 0.08712 D81 0.10143 -0.00001 0.00038 -0.00082 -0.00044 0.10099 D82 -3.04095 -0.00001 0.00029 -0.00065 -0.00036 -3.04132 D83 -3.13854 0.00000 -0.00004 0.00008 0.00004 -3.13851 D84 0.01108 -0.00000 -0.00004 0.00006 0.00002 0.01110 D85 0.00384 -0.00000 0.00005 -0.00009 -0.00004 0.00380 D86 -3.12972 -0.00000 0.00006 -0.00011 -0.00005 -3.12977 D87 3.13886 -0.00000 0.00005 -0.00009 -0.00004 3.13882 D88 -0.00179 -0.00000 0.00010 -0.00016 -0.00007 -0.00186 D89 -0.00350 0.00000 -0.00004 0.00008 0.00004 -0.00347 D90 3.13903 0.00000 0.00001 -0.00000 0.00001 3.13904 D91 -0.00145 0.00000 -0.00002 0.00004 0.00002 -0.00143 D92 -3.14019 -0.00000 -0.00002 0.00002 -0.00000 -3.14019 D93 3.13227 0.00000 -0.00003 0.00007 0.00004 3.13231 D94 -0.00647 0.00000 -0.00002 0.00004 0.00002 -0.00646 D95 -0.00132 -0.00000 -0.00002 0.00001 -0.00001 -0.00133 D96 -3.14148 -0.00000 0.00000 -0.00005 -0.00005 -3.14153 D97 3.13744 0.00000 -0.00002 0.00004 0.00001 3.13745 D98 -0.00272 -0.00000 -0.00000 -0.00003 -0.00003 -0.00275 D99 0.00164 0.00000 0.00003 -0.00002 0.00001 0.00165 D100 -3.14075 -0.00000 0.00002 -0.00002 -0.00001 -3.14075 D101 -3.14138 0.00000 0.00001 0.00004 0.00005 -3.14133 D102 -0.00059 0.00000 -0.00001 0.00004 0.00004 -0.00055 D103 0.00079 -0.00000 0.00000 -0.00002 -0.00002 0.00077 D104 3.14143 -0.00000 -0.00005 0.00005 0.00001 3.14143 D105 -3.14000 -0.00000 0.00002 -0.00002 -0.00001 -3.14000 D106 0.00064 0.00000 -0.00003 0.00005 0.00002 0.00066 Item Value Threshold Converged? Maximum Force 0.001011 0.000002 NO RMS Force 0.000092 0.000001 NO Maximum Displacement 0.022510 0.000006 NO RMS Displacement 0.002145 0.000004 NO Predicted change in Energy=-7.960626D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.188820 5.345790 7.723700 2 9 0 -0.330775 7.419947 1.475607 3 9 0 2.979553 10.159780 4.814930 4 8 0 2.737111 5.925281 5.046957 5 1 0 1.787661 5.748390 5.016012 6 7 0 5.128775 6.098024 1.599071 7 7 0 4.905453 8.153803 2.516071 8 7 0 4.747651 7.195000 3.453566 9 7 0 1.892572 7.714724 8.752332 10 7 0 -0.116677 9.172224 15.935631 11 6 0 5.131312 7.445417 1.425820 12 6 0 4.879030 5.979083 2.887879 13 6 0 4.430966 7.538290 4.814815 14 6 0 2.936500 7.315855 5.143731 15 6 0 2.029010 8.100871 4.134264 16 6 0 1.211243 7.400404 3.242522 17 6 0 0.449372 8.107078 2.323791 18 6 0 0.418592 9.504827 2.317949 19 6 0 1.263669 10.164601 3.178407 20 6 0 2.071999 9.492588 4.048113 21 6 0 2.586354 7.836198 6.478294 22 6 0 2.215860 7.113802 7.601116 23 6 0 1.742196 5.493207 9.349855 24 6 0 1.635931 6.832861 9.731344 25 6 0 1.262854 7.311933 11.071311 26 6 0 1.088409 6.430588 12.146012 27 6 0 0.733328 6.904385 13.398482 28 6 0 0.547865 8.278819 13.595301 29 6 0 0.723100 9.169104 12.527766 30 6 0 1.077756 8.685136 11.279464 31 6 0 0.181411 8.771208 14.886810 32 1 0 5.311384 7.919780 0.470713 33 1 0 4.784321 5.060855 3.449248 34 1 0 1.200634 6.317933 3.196734 35 1 0 -0.313144 10.012325 1.691277 36 1 0 2.603445 8.913191 6.609104 37 1 0 1.568439 4.611667 9.951595 38 1 0 1.235937 5.363546 12.016011 39 1 0 0.600771 6.217878 14.227580 40 1 0 0.579532 10.232908 12.683492 41 1 0 1.215841 9.365100 10.446237 42 1 0 4.691245 8.585335 4.957600 43 1 0 5.019692 6.916264 5.494482 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.049053 0.000000 3 F 5.679850 5.442062 0.000000 4 O 2.793096 4.939686 4.247775 0.000000 5 H 2.766692 4.451555 4.573992 0.966284 0.000000 6 N 6.835223 5.618667 5.608812 4.199740 4.791741 7 N 6.510332 5.388803 3.608017 4.009164 4.664370 8 N 5.310483 5.454662 3.710715 2.862403 3.646294 9 N 2.599556 7.614519 4.760563 4.200614 4.223454 10 N 9.348408 14.567382 11.585849 11.715373 11.601173 11 C 7.261542 5.462374 4.846020 4.599527 5.191280 12 C 5.569870 5.586830 4.979936 3.041763 3.760150 13 C 4.277369 5.817086 2.996466 2.350495 3.198637 14 C 3.331129 4.913355 2.863193 1.408125 1.947586 15 C 4.527699 3.619489 2.367688 2.463251 2.523865 16 C 5.025739 2.345249 3.635044 2.785722 2.491320 17 C 6.309469 1.341713 4.101364 4.172484 3.821320 18 C 7.046519 2.370193 3.636262 5.063216 4.823350 19 C 6.688537 3.602069 2.371179 4.861516 4.811889 20 C 5.542518 4.084967 1.362648 3.763740 3.877718 21 C 2.812685 5.806013 2.884514 2.392291 2.671165 22 C 1.772462 6.640854 4.198100 2.864963 2.954736 23 C 1.692804 8.367397 6.623708 4.437508 4.341588 24 C 2.558847 8.507044 6.086447 4.896915 4.840811 25 C 3.991194 9.727737 7.085167 6.355240 6.275885 26 C 4.684499 10.809739 8.439671 7.305486 7.196613 27 C 6.062246 11.981364 9.450952 8.644175 8.527236 28 C 6.765433 12.181816 9.303012 9.132695 9.030191 29 C 6.312299 11.239236 8.096966 8.398877 8.322321 30 C 5.002914 9.985002 6.897942 7.015297 6.954083 31 C 8.189831 13.488833 10.545165 10.557159 10.447493 32 H 8.305519 5.752704 5.415465 5.616664 6.147463 33 H 5.008868 5.968650 5.578648 2.736965 3.450714 34 H 4.734447 2.553807 4.532428 2.436855 1.994681 35 H 8.026612 2.601393 4.541014 6.104799 5.800723 36 H 3.760396 6.098542 2.216868 3.374281 3.635851 37 H 2.426381 9.128846 7.691432 5.210264 5.069534 38 H 4.396844 10.852810 8.826076 7.150999 7.032246 39 H 6.751511 12.842335 10.478320 9.430451 9.299576 40 H 7.146556 11.591294 8.226768 9.029256 8.964414 41 H 4.951136 9.308483 5.954311 6.580186 6.549421 42 H 4.940454 6.221181 2.330048 3.301895 4.059861 43 H 3.930602 6.710630 3.891574 2.528339 3.469710 6 7 8 9 10 6 N 0.000000 7 N 2.262076 0.000000 8 N 2.188096 1.350223 0.000000 9 N 8.015977 6.939827 6.041400 0.000000 10 N 15.572490 14.364663 13.541531 7.600077 0.000000 11 C 1.358488 1.319648 2.078861 8.014971 15.526039 12 C 1.318160 2.206433 1.347485 6.806114 14.331680 13 C 3.591979 2.426565 1.439144 4.688136 12.125319 14 C 4.342096 3.388735 2.480228 3.777683 11.368074 15 C 4.477404 3.300799 2.945329 4.636192 12.042593 16 C 4.443443 3.839600 3.548649 5.560667 12.884787 17 C 5.143767 4.460473 4.536903 6.600221 13.665180 18 C 5.857381 4.690036 5.036435 6.839471 13.632256 19 C 5.828413 4.212433 4.586107 6.120952 12.870001 20 C 5.183122 3.488260 3.576522 5.032164 12.091568 21 C 5.769919 4.601988 3.772442 2.380618 9.926358 22 C 6.748439 5.845784 4.859910 1.338253 8.896177 23 C 8.479940 7.986587 6.833380 2.305382 7.769364 24 C 8.881093 8.030867 7.016013 1.342390 6.858384 25 C 10.302536 9.336455 8.377799 2.436483 5.387523 26 C 11.299253 10.501192 9.462187 3.716549 4.830115 27 C 12.617301 11.721542 10.728495 4.856666 3.507524 28 C 13.024981 11.906029 11.030306 5.057745 2.591705 29 C 12.176941 10.897566 10.121028 4.211507 3.509812 30 C 10.808048 9.577610 8.771163 2.827016 4.831544 31 C 14.428664 13.256430 12.411851 6.455699 1.161764 32 H 2.150659 2.098342 3.120980 8.961894 16.437645 33 H 2.148842 3.232927 2.134464 6.597571 14.029715 34 H 4.246314 4.190394 3.662859 5.770136 13.121043 35 H 6.704084 5.600727 6.054307 7.746138 14.270459 36 H 6.277172 4.756977 4.184163 2.556382 9.718553 37 H 9.200539 8.886473 7.681495 3.342492 7.710187 38 H 11.144788 10.559343 9.434077 4.075635 5.630188 39 H 13.416275 12.626858 11.585800 5.821309 3.487166 40 H 12.675065 11.243341 10.573251 4.849674 3.490869 41 H 10.210641 8.829950 8.128989 2.459882 5.652101 42 H 4.202126 2.488608 2.048983 4.794844 11.999072 43 H 3.981915 3.227303 2.077748 4.585848 11.852815 11 12 13 14 15 11 C 0.000000 12 C 2.086001 0.000000 13 C 3.461849 2.518922 0.000000 14 C 4.319358 3.263318 1.546315 0.000000 15 C 4.170080 3.765377 2.559109 1.568060 0.000000 16 C 4.320807 3.949504 3.585767 2.568707 1.398070 17 C 4.812974 4.946557 4.730942 3.842382 2.402730 18 C 5.219846 5.714122 5.118667 4.372242 2.804200 19 C 5.042241 5.538393 4.427992 3.843984 2.399665 20 C 4.519594 4.644381 3.157821 2.585712 1.395043 21 C 5.670716 4.647183 2.501700 1.474591 2.423873 22 C 6.836967 5.531244 3.584739 2.568831 3.609471 23 C 8.836718 7.199509 5.654948 4.737076 5.838199 24 C 9.031869 7.620999 5.699307 4.792803 5.752361 25 C 10.393185 9.045539 7.016546 6.159327 7.023677 26 C 11.502063 10.014273 8.133027 7.295963 8.237880 27 C 12.766348 11.336481 9.367695 8.553607 9.430594 28 C 13.030687 11.776954 9.629319 8.835265 9.577926 29 C 12.068830 10.971573 8.711914 7.928282 8.561390 30 C 10.726720 9.601619 7.372310 6.555691 7.231883 31 C 14.403385 13.184761 11.001086 10.229182 10.930701 32 H 1.081515 3.129845 4.448808 5.276542 4.922233 33 H 3.146553 1.080392 2.850844 3.372053 4.159649 34 H 4.456186 3.706859 3.813463 2.792825 2.178081 35 H 6.025080 6.682631 6.195475 5.454409 3.886841 36 H 5.950707 5.256880 2.906830 2.193109 2.667334 37 H 9.665043 7.919969 6.568538 5.683290 6.799118 38 H 11.474332 9.847527 8.172817 7.343818 8.381160 39 H 13.635166 12.122267 10.247636 9.443385 10.366319 40 H 12.458892 11.512373 9.165729 8.420956 8.929494 41 H 10.019183 9.056094 6.737001 5.939415 6.488492 42 H 3.737184 3.333400 1.088319 2.173788 2.828442 43 H 4.104446 2.773531 1.093372 2.149974 3.492515 16 17 18 19 20 16 C 0.000000 17 C 1.387048 0.000000 18 C 2.431404 1.398100 0.000000 19 C 2.765437 2.372099 1.374716 0.000000 20 C 2.401481 2.743328 2.393193 1.364327 0.000000 21 C 3.542748 4.679740 4.979155 4.249730 2.985626 22 C 4.482046 5.653074 6.071163 5.456592 4.278218 23 C 6.420190 7.607188 8.203214 7.754849 6.649232 24 C 6.527425 7.609428 7.973690 7.360710 6.289945 25 C 7.829459 8.821175 9.063272 8.392595 7.398329 26 C 8.956995 9.984739 10.319419 9.715528 8.713165 27 C 10.179291 11.143424 11.385937 10.740587 9.793888 28 C 10.411134 11.273249 11.344534 10.610382 9.743973 29 C 9.464795 10.262746 10.219872 9.417735 8.592362 30 C 8.140073 8.996282 9.023033 8.237141 7.343904 31 C 11.769839 12.583415 12.592486 11.840588 11.025972 32 H 4.976327 5.206548 5.464803 5.362353 5.075936 33 H 4.275875 5.416448 6.331533 6.206172 5.230256 34 H 1.083492 2.127784 3.397079 3.847228 3.400376 35 H 3.398860 2.147434 1.088903 2.172805 3.393186 36 H 3.944695 4.863513 4.851559 3.889821 2.678957 37 H 7.274360 8.464845 9.139896 8.763791 7.676461 38 H 9.006859 10.103701 10.576892 10.057541 9.013067 39 H 11.065376 12.053722 12.356234 11.751608 10.793970 40 H 9.876945 10.576366 10.392328 9.529918 8.794617 41 H 7.466831 8.254952 8.168488 7.311829 6.456411 42 H 4.056595 5.015892 5.105760 4.172276 2.917315 43 H 4.450842 5.688510 6.161261 5.479380 4.173526 21 22 23 24 25 21 C 0.000000 22 C 1.385587 0.000000 23 C 3.801063 2.430797 0.000000 24 C 3.534448 2.225560 1.396960 0.000000 25 C 4.808567 3.604127 2.549695 1.471125 0.000000 26 C 6.028483 4.732230 3.020697 2.508430 1.400778 27 C 7.224333 5.987588 4.404614 3.777263 2.421202 28 C 7.416410 6.330065 5.216308 4.266714 2.795819 29 C 6.468730 5.542967 4.964866 3.756498 2.421091 30 C 5.103704 4.158679 3.788573 2.477733 1.401170 31 C 8.795518 7.743857 6.621119 5.696635 4.225759 32 H 6.597257 7.815019 9.872514 10.022456 11.363659 33 H 4.659260 5.296187 6.652716 7.246868 8.692752 34 H 3.872206 4.589409 6.231722 6.569304 7.937308 35 H 6.004844 7.051489 9.126921 8.862876 9.887413 36 H 1.085042 2.090959 4.466515 3.874563 4.926713 37 H 4.847429 3.493506 1.081385 2.233107 2.939146 38 H 6.213207 4.849220 2.716891 2.745648 2.165500 39 H 8.161675 6.879042 5.061640 4.654665 3.405488 40 H 6.948096 6.183602 5.910134 4.625092 3.405606 41 H 4.467709 3.763389 4.058406 2.664542 2.146724 42 H 2.702643 3.909107 6.127810 5.932515 7.124105 43 H 2.781240 3.512605 5.256517 5.422895 6.735830 26 27 28 29 30 26 C 0.000000 27 C 1.385370 0.000000 28 C 2.410100 1.400786 0.000000 29 C 2.789024 2.426356 1.401052 0.000000 30 C 2.415368 2.789255 2.410182 1.385015 0.000000 31 C 3.716601 2.450461 1.429941 2.452924 3.718036 32 H 12.504552 13.751976 13.966919 12.960930 11.633506 33 H 9.548279 10.899377 11.456232 10.760610 9.390757 34 H 8.950690 10.229270 10.601951 9.768591 8.423139 35 H 11.139779 12.157839 12.060355 10.918531 9.779027 36 H 6.254278 7.323134 7.309910 6.215444 4.918536 37 H 2.890392 4.223150 5.269361 5.302970 4.312442 38 H 1.085009 2.130265 3.386209 3.873909 3.405948 39 H 2.148480 1.084558 2.156398 3.407942 3.873793 40 H 3.873690 3.407921 2.156586 1.084684 2.148283 41 H 3.393645 3.873459 3.397469 2.148015 1.084290 42 H 8.324459 9.473077 9.584958 8.567052 7.282391 43 H 7.741686 8.991456 9.352916 8.544183 7.220372 31 32 33 34 35 31 C 0.000000 32 H 15.325319 0.000000 33 H 12.875222 4.162081 0.000000 34 H 11.988130 5.186075 3.806156 0.000000 35 H 13.262996 6.124037 7.320633 4.266903 0.000000 36 H 8.625939 6.782304 5.438879 4.510821 5.822337 37 H 6.601665 10.716360 7.268025 6.976731 10.046906 38 H 4.578829 12.507498 9.277504 8.870837 11.428514 39 H 2.670194 14.640279 11.619521 11.047598 13.129813 40 H 2.673888 13.300111 11.388663 10.281604 11.030609 41 H 4.597982 10.879959 8.956475 7.863889 8.911006 42 H 10.906987 4.578176 3.834807 4.519527 6.144028 43 H 10.726863 5.131314 2.771448 4.496982 7.244936 36 37 38 39 40 36 H 0.000000 37 H 5.544961 0.000000 38 H 6.610953 2.222092 0.000000 39 H 8.325659 4.669084 2.454457 0.000000 40 H 6.537283 6.327681 4.958536 4.301758 0.000000 41 H 4.105272 4.792089 4.298491 4.958011 2.482597 42 H 2.682138 7.105064 8.493541 10.405257 8.905621 43 H 3.326912 6.090005 7.697926 9.812319 9.077279 41 42 43 41 H 0.000000 42 H 6.543058 0.000000 43 H 6.707157 1.783793 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): 0.3178492 0.0584239 0.0553402 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 2805.3288185601 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 : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.92D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-102033.chk" B after Tr= 0.001455 -0.001375 0.001385 Rot= 1.000000 0.000049 -0.000005 -0.000059 Ang= 0.01 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37128972. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 577. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2036 747. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 577. Iteration 1 A^-1*A deviation from orthogonality is 1.75D-15 for 3342 2675. Error on total polarization charges = 0.00579 SCF Done: E(RPBE1PBE) = -1753.08832128 A.U. after 9 cycles NFock= 9 Conv=0.58D-08 -V/T= 2.0069 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 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 -0.000014097 -0.000063730 0.000010995 2 9 0.000036780 0.000018230 0.000056445 3 9 -0.000043469 0.000037485 -0.000083197 4 8 -0.000158045 -0.000198143 0.000020485 5 1 0.000139290 0.000014962 -0.000074753 6 7 -0.000070286 -0.000174388 0.000010575 7 7 -0.000095263 0.000192028 0.000024172 8 7 0.000039760 -0.000003331 -0.000108873 9 7 -0.000006985 0.000012577 -0.000124631 10 7 0.000001131 -0.000067474 0.000054875 11 6 0.000062730 -0.000063178 0.000281883 12 6 0.000029602 -0.000017255 -0.000184023 13 6 0.000013468 0.000011912 -0.000025561 14 6 0.000125669 0.000241052 -0.000062985 15 6 -0.000067180 -0.000156393 0.000001011 16 6 0.000017767 0.000035668 0.000014135 17 6 -0.000025120 -0.000152595 -0.000083377 18 6 0.000012980 0.000171629 0.000014145 19 6 0.000017605 -0.000096523 0.000010719 20 6 -0.000008390 0.000202333 0.000043400 21 6 -0.000018073 0.000015139 0.000033445 22 6 -0.000007025 0.000077493 0.000063058 23 6 0.000010310 0.000026616 0.000064196 24 6 0.000000743 -0.000103662 0.000012614 25 6 0.000004018 -0.000019628 0.000009613 26 6 -0.000008012 -0.000043175 0.000037031 27 6 0.000011916 -0.000058449 -0.000013985 28 6 -0.000005308 -0.000067852 0.000072372 29 6 0.000007963 0.000047974 -0.000039749 30 6 -0.000013747 0.000076046 0.000048823 31 6 0.000007853 0.000135280 -0.000137566 32 1 -0.000016446 -0.000014016 0.000047555 33 1 0.000012423 0.000023396 -0.000021251 34 1 -0.000002334 -0.000005573 0.000003240 35 1 -0.000003847 -0.000008032 0.000017142 36 1 0.000020017 -0.000033465 0.000015307 37 1 0.000004934 0.000019399 -0.000007666 38 1 -0.000008829 0.000026243 0.000010107 39 1 0.000006156 0.000000156 -0.000020796 40 1 0.000004687 -0.000010244 -0.000009420 41 1 -0.000006945 -0.000006422 0.000023533 42 1 0.000005636 -0.000044590 0.000021158 43 1 -0.000014040 0.000022500 -0.000024200 ------------------------------------------------------------------- Cartesian Forces: Max 0.000281883 RMS 0.000072629 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000211987 RMS 0.000051522 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= -6.63D-06 DEPred=-7.96D-06 R= 8.33D-01 TightC=F SS= 1.41D+00 RLast= 1.47D-02 DXNew= 1.6182D-01 4.4094D-02 Trust test= 8.33D-01 RLast= 1.47D-02 DXMaxT set to 9.62D-02 ITU= 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00233 0.00905 0.00943 0.01149 0.01196 Eigenvalues --- 0.01318 0.01475 0.01566 0.01670 0.01696 Eigenvalues --- 0.01727 0.01795 0.01837 0.01987 0.02045 Eigenvalues --- 0.02077 0.02078 0.02092 0.02139 0.02147 Eigenvalues --- 0.02163 0.02181 0.02182 0.02201 0.02212 Eigenvalues --- 0.02215 0.02222 0.02256 0.02283 0.02326 Eigenvalues --- 0.02340 0.02463 0.02487 0.02523 0.02685 Eigenvalues --- 0.03257 0.04393 0.05496 0.06679 0.07159 Eigenvalues --- 0.07972 0.08271 0.09434 0.12668 0.13363 Eigenvalues --- 0.15633 0.15969 0.15998 0.16000 0.16000 Eigenvalues --- 0.16000 0.16003 0.16007 0.16013 0.16053 Eigenvalues --- 0.16378 0.17222 0.19622 0.22026 0.22189 Eigenvalues --- 0.22960 0.23160 0.23464 0.23632 0.23709 Eigenvalues --- 0.23750 0.23958 0.24661 0.24912 0.24953 Eigenvalues --- 0.24990 0.24999 0.25212 0.25504 0.25870 Eigenvalues --- 0.26659 0.27779 0.28263 0.33025 0.33723 Eigenvalues --- 0.34246 0.34468 0.34934 0.35115 0.35238 Eigenvalues --- 0.35334 0.35373 0.35436 0.35467 0.35580 Eigenvalues --- 0.35660 0.35796 0.35849 0.35887 0.37041 Eigenvalues --- 0.39778 0.41050 0.41708 0.42420 0.42603 Eigenvalues --- 0.43562 0.44083 0.44459 0.45519 0.45587 Eigenvalues --- 0.46668 0.46715 0.46773 0.47507 0.48162 Eigenvalues --- 0.48864 0.49847 0.51694 0.52017 0.52380 Eigenvalues --- 0.53724 0.54205 0.54692 0.56311 0.57207 Eigenvalues --- 0.60030 0.65499 1.26747 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 7 6 5 4 RFO step: Lambda=-2.27680696D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.03331 0.04793 -0.05757 -0.02367 Iteration 1 RMS(Cart)= 0.00094236 RMS(Int)= 0.00000059 Iteration 2 RMS(Cart)= 0.00000069 RMS(Int)= 0.00000009 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34947 0.00007 0.00002 0.00026 0.00028 3.34975 R2 3.19894 0.00003 0.00003 0.00016 0.00019 3.19913 R3 2.53547 -0.00007 -0.00002 -0.00016 -0.00018 2.53529 R4 2.57503 -0.00006 0.00008 -0.00019 -0.00011 2.57493 R5 1.82601 -0.00014 0.00010 -0.00014 -0.00004 1.82597 R6 2.66097 0.00019 0.00002 0.00043 0.00045 2.66142 R7 2.56717 0.00006 -0.00002 0.00007 0.00005 2.56722 R8 2.49096 -0.00020 0.00001 -0.00024 -0.00023 2.49073 R9 2.55155 -0.00011 0.00004 -0.00007 -0.00004 2.55152 R10 2.49377 -0.00004 0.00000 -0.00006 -0.00006 2.49371 R11 2.54638 0.00009 0.00001 0.00014 0.00015 2.54652 R12 2.71959 -0.00004 -0.00002 -0.00012 -0.00014 2.71945 R13 2.52893 -0.00006 0.00002 -0.00014 -0.00012 2.52881 R14 2.53675 0.00008 -0.00005 0.00013 0.00007 2.53682 R15 2.19542 0.00003 -0.00001 0.00001 0.00000 2.19542 R16 2.04377 -0.00005 0.00003 -0.00009 -0.00007 2.04370 R17 2.04164 -0.00003 0.00002 -0.00005 -0.00003 2.04161 R18 2.92211 -0.00004 -0.00002 -0.00014 -0.00016 2.92195 R19 2.05662 -0.00004 0.00002 -0.00007 -0.00005 2.05657 R20 2.06617 -0.00003 0.00003 -0.00007 -0.00004 2.06613 R21 2.96320 0.00006 -0.00020 0.00021 0.00001 2.96322 R22 2.78657 0.00008 0.00007 0.00016 0.00023 2.78681 R23 2.64197 -0.00002 0.00002 -0.00004 -0.00002 2.64195 R24 2.63625 0.00020 -0.00006 0.00038 0.00032 2.63657 R25 2.62114 -0.00001 0.00001 -0.00000 0.00001 2.62115 R26 2.04750 0.00001 0.00002 0.00003 0.00005 2.04755 R27 2.64203 0.00011 -0.00003 0.00023 0.00019 2.64222 R28 2.59784 -0.00005 0.00001 -0.00019 -0.00018 2.59766 R29 2.05773 -0.00001 0.00001 -0.00003 -0.00001 2.05772 R30 2.57820 -0.00006 0.00001 -0.00014 -0.00013 2.57808 R31 2.61838 0.00006 -0.00003 0.00008 0.00005 2.61843 R32 2.05043 -0.00003 0.00001 -0.00007 -0.00006 2.05038 R33 2.63987 -0.00005 0.00002 -0.00015 -0.00013 2.63974 R34 2.04352 -0.00002 0.00001 -0.00004 -0.00003 2.04349 R35 2.78002 0.00004 -0.00001 0.00007 0.00006 2.78009 R36 2.64709 0.00003 -0.00002 0.00005 0.00003 2.64712 R37 2.64783 0.00006 -0.00000 0.00012 0.00012 2.64795 R38 2.61797 -0.00004 -0.00000 -0.00009 -0.00010 2.61787 R39 2.05037 -0.00003 0.00003 -0.00005 -0.00002 2.05035 R40 2.64710 0.00004 -0.00000 0.00008 0.00008 2.64718 R41 2.04952 -0.00002 0.00002 -0.00003 -0.00001 2.04951 R42 2.64760 0.00002 -0.00001 0.00005 0.00004 2.64764 R43 2.70220 -0.00005 0.00001 -0.00011 -0.00010 2.70210 R44 2.61730 -0.00006 0.00000 -0.00011 -0.00011 2.61719 R45 2.04976 -0.00001 0.00002 -0.00001 0.00001 2.04976 R46 2.04901 -0.00002 0.00001 -0.00005 -0.00003 2.04898 A1 1.55439 0.00001 -0.00001 -0.00004 -0.00005 1.55434 A2 1.89876 0.00003 -0.00010 0.00005 -0.00005 1.89871 A3 1.78702 -0.00014 0.00011 -0.00033 -0.00022 1.78680 A4 1.78488 -0.00020 0.00012 -0.00047 -0.00035 1.78452 A5 1.91547 0.00010 -0.00007 0.00022 0.00015 1.91562 A6 2.10956 -0.00010 0.00003 -0.00031 -0.00028 2.10928 A7 2.25724 0.00000 0.00005 0.00007 0.00012 2.25735 A8 1.95905 0.00003 0.00001 0.00003 0.00003 1.95909 A9 2.01167 0.00021 -0.00014 0.00052 0.00038 2.01205 A10 2.15073 -0.00010 0.00006 -0.00022 -0.00015 2.15057 A11 2.12076 -0.00012 0.00007 -0.00029 -0.00022 2.12054 A12 1.92571 0.00003 -0.00002 0.00006 0.00004 1.92575 A13 2.21595 -0.00002 -0.00001 -0.00006 -0.00007 2.21589 A14 2.14152 -0.00001 0.00003 -0.00000 0.00003 2.14155 A15 1.96011 -0.00006 0.00000 -0.00020 -0.00020 1.95992 A16 1.87650 0.00003 -0.00003 0.00028 0.00025 1.87675 A17 1.91111 0.00001 0.00003 -0.00008 -0.00006 1.91106 A18 1.91944 0.00002 -0.00004 0.00021 0.00017 1.91961 A19 1.88214 0.00001 -0.00001 -0.00010 -0.00011 1.88202 A20 1.91453 -0.00002 0.00005 -0.00011 -0.00006 1.91447 A21 1.83826 -0.00006 0.00007 -0.00045 -0.00038 1.83788 A22 1.94787 -0.00004 0.00005 -0.00044 -0.00039 1.94747 A23 1.95741 0.00004 0.00002 -0.00005 -0.00003 1.95738 A24 1.92877 0.00008 -0.00001 0.00048 0.00047 1.92924 A25 1.95114 0.00000 0.00002 0.00032 0.00034 1.95149 A26 1.84269 -0.00002 -0.00014 0.00015 0.00001 1.84270 A27 2.09244 -0.00012 0.00016 -0.00040 -0.00024 2.09220 A28 2.11924 0.00016 -0.00015 0.00047 0.00032 2.11955 A29 2.06970 -0.00004 -0.00001 -0.00006 -0.00007 2.06963 A30 2.08117 0.00004 -0.00005 0.00020 0.00014 2.08131 A31 2.13322 -0.00002 0.00009 -0.00011 -0.00002 2.13320 A32 2.06648 -0.00002 -0.00006 -0.00009 -0.00015 2.06633 A33 2.06824 -0.00001 0.00001 -0.00002 -0.00001 2.06824 A34 2.09043 0.00003 -0.00004 0.00011 0.00007 2.09050 A35 2.12259 -0.00002 0.00003 -0.00010 -0.00007 2.12251 A36 2.05292 -0.00002 0.00006 -0.00022 -0.00016 2.05277 A37 2.07504 0.00001 -0.00003 0.00011 0.00008 2.07512 A38 2.15272 0.00001 -0.00003 0.00010 0.00006 2.15279 A39 2.12564 0.00007 -0.00013 0.00049 0.00036 2.12600 A40 2.06489 0.00012 -0.00015 0.00046 0.00031 2.06520 A41 2.10849 -0.00008 0.00004 -0.00016 -0.00012 2.10837 A42 2.10888 -0.00004 0.00011 -0.00033 -0.00021 2.10867 A43 2.23055 0.00012 -0.00003 0.00028 0.00025 2.23080 A44 2.04387 -0.00005 -0.00003 -0.00003 -0.00006 2.04381 A45 2.00867 -0.00007 0.00005 -0.00024 -0.00019 2.00848 A46 1.96571 -0.00003 -0.00000 -0.00003 -0.00004 1.96567 A47 2.18974 0.00009 0.00000 0.00017 0.00017 2.18992 A48 2.12655 -0.00006 0.00000 -0.00015 -0.00015 2.12640 A49 1.94541 -0.00001 -0.00000 -0.00001 -0.00002 1.94540 A50 2.10128 0.00001 0.00004 0.00004 0.00007 2.10135 A51 2.23645 -0.00000 -0.00004 -0.00003 -0.00006 2.23639 A52 2.00015 0.00000 0.00001 0.00005 0.00007 2.00022 A53 2.09305 0.00001 -0.00001 -0.00002 -0.00003 2.09302 A54 2.18992 -0.00001 0.00000 -0.00004 -0.00003 2.18988 A55 2.12410 -0.00002 0.00003 -0.00006 -0.00002 2.12408 A56 2.08055 0.00001 -0.00001 0.00005 0.00004 2.08059 A57 2.07853 0.00000 -0.00002 0.00000 -0.00001 2.07852 A58 2.10640 -0.00001 0.00001 0.00000 0.00001 2.10640 A59 2.10587 0.00001 -0.00002 0.00003 0.00002 2.10589 A60 2.07089 -0.00000 0.00001 -0.00004 -0.00003 2.07086 A61 2.09039 -0.00001 0.00002 -0.00003 -0.00000 2.09039 A62 2.10130 -0.00001 0.00001 -0.00004 -0.00003 2.10127 A63 2.09149 0.00002 -0.00003 0.00007 0.00003 2.09152 A64 2.09424 0.00002 -0.00004 0.00005 0.00000 2.09425 A65 2.09289 0.00002 0.00003 -0.00001 0.00001 2.09291 A66 2.09605 -0.00005 0.00002 -0.00003 -0.00002 2.09603 A67 2.09062 -0.00002 0.00003 -0.00003 -0.00000 2.09062 A68 2.09124 0.00002 -0.00004 0.00006 0.00002 2.09125 A69 2.10133 0.00000 0.00001 -0.00003 -0.00002 2.10131 A70 2.10619 0.00001 -0.00000 0.00000 0.00000 2.10619 A71 2.07557 0.00001 -0.00003 0.00003 0.00000 2.07557 A72 2.10143 -0.00001 0.00003 -0.00003 -0.00000 2.10143 A73 3.14252 -0.00018 -0.00068 -0.00144 -0.00212 3.14040 A74 3.14120 0.00001 -0.00005 0.00062 0.00057 3.14177 D1 -0.00410 -0.00001 -0.00003 -0.00045 -0.00048 -0.00458 D2 3.08587 -0.00002 0.00002 -0.00075 -0.00072 3.08514 D3 -0.00250 0.00001 0.00006 0.00039 0.00045 -0.00205 D4 3.12921 0.00000 0.00001 0.00013 0.00014 3.12935 D5 -2.88881 0.00003 0.00042 0.00201 0.00243 -2.88638 D6 -0.79526 0.00007 0.00048 0.00207 0.00255 -0.79271 D7 1.26833 0.00004 0.00034 0.00193 0.00228 1.27060 D8 0.00351 -0.00005 0.00009 -0.00139 -0.00130 0.00221 D9 3.13726 0.00001 -0.00003 0.00019 0.00016 3.13742 D10 -0.00606 0.00002 -0.00004 0.00067 0.00063 -0.00543 D11 3.13463 0.00002 -0.00010 0.00055 0.00045 3.13509 D12 -0.00427 -0.00003 0.00006 -0.00096 -0.00089 -0.00516 D13 -3.10403 -0.00002 0.00004 -0.00063 -0.00059 -3.10462 D14 0.00044 0.00005 -0.00010 0.00148 0.00138 0.00182 D15 -3.13346 -0.00000 0.00003 -0.00007 -0.00005 -3.13351 D16 0.00687 0.00000 -0.00001 0.00018 0.00016 0.00704 D17 -3.13387 0.00001 0.00004 0.00029 0.00033 -3.13353 D18 3.10204 -0.00001 0.00002 -0.00020 -0.00018 3.10186 D19 -0.03870 -0.00000 0.00007 -0.00008 -0.00001 -0.03871 D20 1.78403 0.00001 -0.00001 0.00023 0.00022 1.78424 D21 -0.32974 -0.00000 0.00005 -0.00009 -0.00005 -0.32979 D22 -2.40877 -0.00001 -0.00001 -0.00008 -0.00009 -2.40886 D23 -1.30666 0.00002 -0.00005 0.00063 0.00058 -1.30607 D24 2.86276 0.00000 0.00002 0.00030 0.00032 2.86308 D25 0.78373 0.00000 -0.00004 0.00032 0.00028 0.78401 D26 0.00983 0.00001 -0.00001 0.00038 0.00036 0.01019 D27 -3.08227 0.00001 -0.00007 0.00065 0.00059 -3.08168 D28 -0.01203 -0.00000 0.00006 -0.00007 -0.00001 -0.01204 D29 3.14135 -0.00001 0.00001 -0.00014 -0.00014 3.14121 D30 1.14356 -0.00003 -0.00006 -0.00018 -0.00024 1.14332 D31 -0.96257 0.00001 -0.00015 0.00036 0.00021 -0.96236 D32 -3.00952 -0.00002 0.00002 -0.00034 -0.00032 -3.00985 D33 -3.05071 -0.00001 -0.00012 0.00019 0.00007 -3.05064 D34 1.12635 0.00003 -0.00021 0.00073 0.00052 1.12687 D35 -0.92060 0.00000 -0.00004 0.00003 -0.00002 -0.92061 D36 -0.96362 -0.00001 -0.00009 0.00012 0.00003 -0.96359 D37 -3.06975 0.00003 -0.00018 0.00065 0.00047 -3.06927 D38 1.16649 0.00000 -0.00001 -0.00005 -0.00006 1.16643 D39 -0.05400 0.00002 0.00022 -0.00095 -0.00072 -0.05472 D40 -3.13017 0.00002 0.00030 -0.00108 -0.00078 -3.13095 D41 1.98540 -0.00003 0.00033 -0.00148 -0.00114 1.98426 D42 -1.09077 -0.00003 0.00040 -0.00161 -0.00120 -1.09197 D43 -2.18507 0.00001 0.00027 -0.00073 -0.00047 -2.18553 D44 1.02195 0.00001 0.00034 -0.00086 -0.00053 1.02142 D45 0.10038 0.00000 -0.00017 0.00014 -0.00002 0.10036 D46 -3.02561 -0.00000 -0.00001 -0.00027 -0.00028 -3.02589 D47 -1.95979 0.00005 -0.00028 0.00053 0.00025 -1.95954 D48 1.19741 0.00004 -0.00012 0.00012 -0.00000 1.19740 D49 2.22530 -0.00004 -0.00019 -0.00032 -0.00052 2.22478 D50 -0.90069 -0.00005 -0.00003 -0.00074 -0.00077 -0.90146 D51 -3.10235 -0.00001 0.00009 -0.00021 -0.00012 -3.10247 D52 -0.03512 -0.00000 -0.00021 -0.00023 -0.00044 -0.03556 D53 -0.02433 0.00000 0.00002 -0.00006 -0.00005 -0.02438 D54 3.04290 0.00001 -0.00028 -0.00008 -0.00036 3.04253 D55 0.06174 0.00002 -0.00027 0.00089 0.00062 0.06236 D56 -3.12564 0.00000 -0.00010 0.00015 0.00005 -3.12559 D57 -3.01525 0.00002 -0.00021 0.00077 0.00056 -3.01469 D58 0.08055 0.00000 -0.00003 0.00003 -0.00000 0.08055 D59 -3.14086 0.00001 -0.00002 0.00020 0.00017 -3.14069 D60 -0.06618 -0.00001 0.00006 -0.00010 -0.00004 -0.06622 D61 0.07224 0.00000 0.00025 0.00022 0.00047 0.07272 D62 -3.13626 -0.00001 0.00034 -0.00008 0.00026 -3.13600 D63 -3.10982 -0.00001 -0.00002 -0.00004 -0.00006 -3.10988 D64 0.10513 -0.00000 0.00000 0.00011 0.00011 0.10524 D65 0.09952 0.00001 -0.00010 0.00026 0.00016 0.09968 D66 -2.96871 0.00002 -0.00008 0.00041 0.00033 -2.96838 D67 -0.04262 -0.00001 0.00008 -0.00029 -0.00021 -0.04283 D68 3.02208 -0.00001 0.00006 -0.00045 -0.00039 3.02169 D69 3.04777 -0.00002 0.00016 -0.00060 -0.00044 3.04733 D70 -0.04689 0.00000 -0.00002 0.00015 0.00013 -0.04676 D71 0.08242 0.00001 0.00001 0.00032 0.00034 0.08275 D72 -3.11527 0.00001 0.00007 0.00000 0.00007 -3.11520 D73 -3.07451 0.00002 -0.00015 0.00073 0.00058 -3.07393 D74 0.01099 0.00002 -0.00009 0.00041 0.00032 0.01130 D75 0.00880 -0.00001 -0.00009 -0.00027 -0.00036 0.00844 D76 3.13785 -0.00001 -0.00003 -0.00020 -0.00023 3.13763 D77 -3.12196 0.00000 -0.00003 0.00001 -0.00002 -3.12197 D78 0.00710 0.00000 0.00003 0.00009 0.00012 0.00721 D79 -3.05376 -0.00001 -0.00010 -0.00054 -0.00064 -3.05440 D80 0.08712 -0.00001 -0.00010 -0.00049 -0.00059 0.08653 D81 0.10099 -0.00001 -0.00016 -0.00062 -0.00078 0.10021 D82 -3.04132 -0.00001 -0.00016 -0.00057 -0.00073 -3.04205 D83 -3.13851 0.00000 0.00001 0.00002 0.00002 -3.13849 D84 0.01110 -0.00000 0.00001 -0.00004 -0.00003 0.01107 D85 0.00380 -0.00000 0.00000 -0.00003 -0.00003 0.00377 D86 -3.12977 -0.00000 0.00000 -0.00009 -0.00009 -3.12986 D87 3.13882 0.00000 -0.00001 0.00001 -0.00000 3.13882 D88 -0.00186 0.00000 -0.00001 -0.00001 -0.00002 -0.00188 D89 -0.00347 0.00000 -0.00000 0.00005 0.00005 -0.00342 D90 3.13904 0.00000 -0.00001 0.00004 0.00003 3.13907 D91 -0.00143 0.00000 0.00000 0.00001 0.00001 -0.00142 D92 -3.14019 -0.00000 0.00000 -0.00002 -0.00002 -3.14021 D93 3.13231 0.00000 0.00000 0.00006 0.00007 3.13237 D94 -0.00646 0.00000 0.00000 0.00003 0.00003 -0.00642 D95 -0.00133 -0.00000 -0.00000 -0.00000 -0.00001 -0.00133 D96 -3.14153 -0.00000 -0.00000 -0.00005 -0.00005 -3.14158 D97 3.13745 0.00000 -0.00000 0.00003 0.00002 3.13748 D98 -0.00275 -0.00000 -0.00000 -0.00002 -0.00002 -0.00277 D99 0.00165 0.00000 0.00000 0.00002 0.00003 0.00168 D100 -3.14075 -0.00000 0.00000 -0.00001 -0.00001 -3.14076 D101 -3.14133 0.00000 0.00000 0.00007 0.00007 -3.14126 D102 -0.00055 0.00000 0.00000 0.00003 0.00004 -0.00051 D103 0.00077 -0.00000 0.00000 -0.00005 -0.00005 0.00072 D104 3.14143 -0.00000 0.00001 -0.00004 -0.00003 3.14140 D105 -3.14000 -0.00000 0.00000 -0.00002 -0.00001 -3.14002 D106 0.00066 -0.00000 0.00001 -0.00000 0.00000 0.00066 Item Value Threshold Converged? Maximum Force 0.000212 0.000002 NO RMS Force 0.000052 0.000001 NO Maximum Displacement 0.005610 0.000006 NO RMS Displacement 0.000942 0.000004 NO Predicted change in Energy=-1.138083D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.188600 5.345529 7.723871 2 9 0 -0.329521 7.419091 1.475106 3 9 0 2.977968 10.161274 4.815265 4 8 0 2.737362 5.925555 5.046324 5 1 0 1.787957 5.748962 5.013043 6 7 0 5.127535 6.097775 1.598875 7 7 0 4.906015 8.153782 2.516464 8 7 0 4.747720 7.194760 3.453626 9 7 0 1.892180 7.714629 8.752202 10 7 0 -0.116167 9.170572 15.936449 11 6 0 5.132047 7.445284 1.426361 12 6 0 4.877906 5.978797 2.887578 13 6 0 4.431392 7.538140 4.814857 14 6 0 2.936902 7.316306 5.143662 15 6 0 2.029177 8.101273 4.134359 16 6 0 1.212238 7.400459 3.242144 17 6 0 0.449859 8.106673 2.323476 18 6 0 0.417724 9.504496 2.318184 19 6 0 1.262117 10.164517 3.178976 20 6 0 2.070923 9.493225 4.048690 21 6 0 2.586488 7.836200 6.478466 22 6 0 2.215626 7.113679 7.601118 23 6 0 1.742506 5.493185 9.350255 24 6 0 1.635850 6.832830 9.731405 25 6 0 1.262814 7.312074 11.071358 26 6 0 1.087957 6.430779 12.146053 27 6 0 0.732920 6.904667 13.398445 28 6 0 0.547881 8.279201 13.595257 29 6 0 0.723524 9.169452 12.527734 30 6 0 1.078110 8.685396 11.279510 31 6 0 0.181412 8.771700 14.886664 32 1 0 5.312492 7.919735 0.471407 33 1 0 4.782304 5.060509 3.448667 34 1 0 1.202833 6.317979 3.195706 35 1 0 -0.314532 10.011605 1.691813 36 1 0 2.603922 8.913105 6.609708 37 1 0 1.569040 4.611789 9.952262 38 1 0 1.235081 5.363690 12.016074 39 1 0 0.600037 6.218171 14.227494 40 1 0 0.580284 10.233307 12.683435 41 1 0 1.216476 9.365311 10.446315 42 1 0 4.692337 8.584947 4.957973 43 1 0 5.019705 6.915589 5.494368 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.048946 0.000000 3 F 5.681064 5.442032 0.000000 4 O 2.794070 4.938625 4.248835 0.000000 5 H 2.769812 4.448600 4.574247 0.966262 0.000000 6 N 6.835115 5.616107 5.610511 4.198511 4.788632 7 N 6.510584 5.388416 3.609969 4.008521 4.662440 8 N 5.310720 5.453737 3.712990 2.861662 3.644491 9 N 2.599609 7.614422 4.760722 4.201030 4.225638 10 N 9.348227 14.568584 11.586021 11.716125 11.604046 11 C 7.261645 5.461849 4.847817 4.598720 5.188906 12 C 5.569840 5.584515 4.981853 3.040550 3.757420 13 C 4.277853 5.816734 2.998879 2.350265 3.198153 14 C 3.331875 4.913083 2.864153 1.408361 1.947743 15 C 4.528149 3.619455 2.368004 2.463119 2.522626 16 C 5.026121 2.345163 3.635190 2.785033 2.488971 17 C 6.309628 1.341616 4.101430 4.171792 3.818780 18 C 7.046592 2.370247 3.636154 5.062834 4.821187 19 C 6.688579 3.601923 2.370990 4.861290 4.810139 20 C 5.542940 4.085033 1.362592 3.763999 3.876797 21 C 2.812968 5.806092 2.885388 2.392564 2.672392 22 C 1.772612 6.640713 4.198807 2.865453 2.956938 23 C 1.692905 8.367818 6.624467 4.438525 4.344985 24 C 2.558865 8.507224 6.086728 4.897598 4.843640 25 C 3.991247 9.728054 7.085083 6.355924 6.278716 26 C 4.684536 10.809954 8.439738 7.306295 7.199632 27 C 6.062236 11.981628 9.450751 8.644904 8.530165 28 C 6.765469 12.182269 9.302461 9.133331 9.032956 29 C 6.312364 11.239807 8.096197 8.399400 8.324863 30 C 5.003046 9.985554 6.897401 7.015872 6.956661 31 C 8.189814 13.489273 10.544416 10.557732 10.450182 32 H 8.305628 5.752422 5.416973 5.615862 6.145002 33 H 5.008583 5.965619 5.580414 2.735434 3.447805 34 H 4.735153 2.553628 4.532658 2.435891 1.992202 35 H 8.026434 2.601599 4.540804 6.104310 5.798375 36 H 3.760512 6.099287 2.217625 3.374527 3.636886 37 H 2.426511 9.129493 7.692243 5.211447 5.073161 38 H 4.396878 10.852864 8.826444 7.151920 7.035378 39 H 6.751455 12.842495 10.478200 9.431207 9.302549 40 H 7.146630 11.591988 8.225702 9.029683 8.966757 41 H 4.951300 9.309160 5.953581 6.580647 6.551718 42 H 4.940922 6.221626 2.333288 3.301832 4.059712 43 H 3.930767 6.709858 3.894142 2.527844 3.469421 6 7 8 9 10 6 N 0.000000 7 N 2.262345 0.000000 8 N 2.188090 1.350204 0.000000 9 N 8.015724 6.939775 6.041464 0.000000 10 N 15.572557 14.364963 13.541865 7.600436 0.000000 11 C 1.358514 1.319616 2.078527 8.014814 15.526205 12 C 1.318039 2.206598 1.347562 6.805989 14.331825 13 C 3.591908 2.426291 1.439070 4.688436 12.125796 14 C 4.341568 3.388354 2.479932 3.777785 11.368543 15 C 4.476886 3.300990 2.945444 4.636026 12.043057 16 C 4.441494 3.839022 3.547770 5.560734 12.885780 17 C 5.142117 4.460581 4.536566 6.600190 13.666210 18 C 5.857088 4.691322 5.037160 6.839169 13.632816 19 C 5.828943 4.214258 4.587409 6.120439 12.870148 20 C 5.183971 3.489924 3.578029 5.031737 12.091579 21 C 5.769701 4.602012 3.772536 2.380487 9.926647 22 C 6.748200 5.845829 4.860018 1.338190 8.896393 23 C 8.479850 7.986693 6.833514 2.305404 7.768899 24 C 8.880891 8.030832 7.016071 1.342428 6.858365 25 C 10.302356 9.336359 8.377839 2.436522 5.387458 26 C 11.299206 10.501204 9.462337 3.716621 4.829439 27 C 12.617193 11.721455 10.728569 4.856696 3.506670 28 C 13.024786 11.905827 11.030293 5.057773 2.591656 29 C 12.176637 10.897263 10.120920 4.211521 3.510615 30 C 10.807790 9.577392 8.771118 2.827081 4.832056 31 C 14.428421 13.256151 12.411779 6.455675 1.161766 32 H 2.150565 2.098156 3.120606 8.961705 16.437835 33 H 2.148682 3.233054 2.134537 6.597322 14.029694 34 H 4.242835 4.188686 3.660805 5.770657 13.122636 35 H 6.703939 5.602291 6.055163 7.745629 14.270821 36 H 6.277194 4.757189 4.184428 2.556012 9.718707 37 H 9.200550 8.886630 7.681668 3.342481 7.709275 38 H 11.144870 10.559496 9.434351 4.075728 5.629170 39 H 13.416213 12.626807 11.585907 5.821327 3.485706 40 H 12.674683 11.242938 10.573063 4.849680 3.492356 41 H 10.210307 8.829667 8.128879 2.459948 5.652914 42 H 4.202257 2.488479 2.049085 4.795258 11.999650 43 H 3.981873 3.227066 2.077629 4.586214 11.853235 11 12 13 14 15 11 C 0.000000 12 C 2.085744 0.000000 13 C 3.461422 2.518994 0.000000 14 C 4.318985 3.262873 1.546229 0.000000 15 C 4.170297 3.764920 2.559460 1.568066 0.000000 16 C 4.320183 3.947652 3.585433 2.568524 1.398061 17 C 4.813017 4.945064 4.731048 3.842332 2.402826 18 C 5.221164 5.713842 5.119518 4.372386 2.804337 19 C 5.044032 5.538872 4.429252 3.844113 2.399607 20 C 4.521190 4.645271 3.159301 2.586090 1.395211 21 C 5.670666 4.647044 2.502020 1.474714 2.423984 22 C 6.836893 5.531108 3.585114 2.569122 3.609505 23 C 8.836729 7.199496 5.655245 4.737697 5.838654 24 C 9.031736 7.620910 5.699559 4.793106 5.752442 25 C 10.393012 9.045484 7.016752 6.159559 7.023682 26 C 11.501986 10.014357 8.133342 7.296316 8.237942 27 C 12.766181 11.336510 9.367922 8.553854 9.430559 28 C 13.030428 11.776900 9.629448 8.835386 9.577813 29 C 12.068485 10.971407 8.711943 7.928286 8.561220 30 C 10.726455 9.601492 7.372411 6.555772 7.231799 31 C 14.403053 13.184666 11.001150 10.229221 10.930497 32 H 1.081480 3.129535 4.448315 5.276127 4.922431 33 H 3.146298 1.080376 2.851012 3.371519 4.158861 34 H 4.454225 3.703531 3.812353 2.792523 2.178084 35 H 6.026748 6.682425 6.196388 5.454514 3.886948 36 H 5.950883 5.256940 2.907176 2.193156 2.667725 37 H 9.665128 7.920041 6.568830 5.684020 6.799722 38 H 11.474381 9.847739 8.173260 7.344314 8.381312 39 H 13.635026 12.122341 10.247895 9.443666 10.366287 40 H 12.458465 11.512133 9.165669 8.420850 8.929253 41 H 10.018871 9.055884 6.737029 5.939395 6.488379 42 H 3.736906 3.333615 1.088292 2.173817 2.829258 43 H 4.103886 2.773633 1.093351 2.149799 3.492668 16 17 18 19 20 16 C 0.000000 17 C 1.387051 0.000000 18 C 2.431446 1.398203 0.000000 19 C 2.765230 2.371996 1.374623 0.000000 20 C 2.401567 2.743490 2.393291 1.364259 0.000000 21 C 3.542910 4.679988 4.979427 4.249901 2.985859 22 C 4.482151 5.653094 6.071066 5.456384 4.278192 23 C 6.420896 7.607686 8.203395 7.754793 6.649420 24 C 6.527799 7.609643 7.973549 7.360309 6.289694 25 C 7.829876 8.821436 9.063054 8.392028 7.397860 26 C 8.957417 9.984929 10.319106 9.714916 8.712754 27 C 10.179685 11.143603 11.385545 10.739842 9.793304 28 C 10.411556 11.273528 11.344191 10.609593 9.743226 29 C 9.465218 10.263103 10.219622 9.416980 8.591537 30 C 8.140535 8.996676 9.022882 8.236523 7.343230 31 C 11.770205 12.583641 12.592041 11.839671 11.025086 32 H 4.975812 5.206755 5.466334 5.364281 5.077459 33 H 4.273569 5.414356 6.330606 6.206074 5.230735 34 H 1.083516 2.127717 3.397106 3.847031 3.400492 35 H 3.398917 2.147570 1.088898 2.172753 3.393226 36 H 3.945297 4.864371 4.852461 3.890552 2.679448 37 H 7.275278 8.465528 9.140200 8.763812 7.676749 38 H 9.007264 10.103811 10.576550 10.056986 9.012819 39 H 11.065736 12.053823 12.355761 11.750819 10.793403 40 H 9.877366 10.576783 10.392113 9.529132 8.793665 41 H 7.467311 8.255446 8.168469 7.311294 6.455699 42 H 4.056866 5.016766 5.107482 4.174480 2.919516 43 H 4.450215 5.688297 6.161884 5.480515 4.174866 21 22 23 24 25 21 C 0.000000 22 C 1.385613 0.000000 23 C 3.801211 2.430910 0.000000 24 C 3.534413 2.225565 1.396890 0.000000 25 C 4.808480 3.604134 2.549639 1.471158 0.000000 26 C 6.028461 4.732274 3.020597 2.508457 1.400794 27 C 7.224235 5.987579 4.404473 3.777251 2.421177 28 C 7.416258 6.330049 5.216230 4.266734 2.795805 29 C 6.468527 5.542934 4.964841 3.756541 2.421098 30 C 5.103564 4.158702 3.788622 2.477842 1.401233 31 C 8.795302 7.743787 6.620989 5.696604 4.225694 32 H 6.597183 7.814927 9.872532 10.022306 11.363455 33 H 4.658943 5.295866 6.652543 7.246661 8.692628 34 H 3.872469 4.589831 6.232978 6.570232 7.938371 35 H 6.005027 7.051209 9.126843 8.862485 9.886928 36 H 1.085012 2.090837 4.466373 3.874235 4.926276 37 H 4.847606 3.493624 1.081370 2.232995 2.938996 38 H 6.213269 4.849306 2.716770 2.745669 2.165516 39 H 8.161583 6.879020 5.061452 4.654624 3.405450 40 H 6.947849 6.183556 5.910127 4.625142 3.405618 41 H 4.467542 3.763415 4.058499 2.664663 2.146767 42 H 2.703168 3.909596 6.128021 5.932763 7.124276 43 H 2.781460 3.512904 5.256532 5.423081 6.736042 26 27 28 29 30 26 C 0.000000 27 C 1.385318 0.000000 28 C 2.410091 1.400828 0.000000 29 C 2.789054 2.426412 1.401072 0.000000 30 C 2.415427 2.789271 2.410149 1.384957 0.000000 31 C 3.716541 2.450463 1.429890 2.452884 3.717939 32 H 12.504440 13.751768 13.966609 12.960534 11.633199 33 H 9.548317 10.899381 11.456160 10.760417 9.390578 34 H 8.951795 10.230391 10.603114 9.769718 8.424258 35 H 11.139139 12.157115 12.059724 10.918057 9.778661 36 H 6.253895 7.322664 7.309380 6.214873 4.918029 37 H 2.890136 4.222862 5.269165 5.302853 4.312409 38 H 1.084997 2.130193 3.386187 3.873927 3.406008 39 H 2.148410 1.084554 2.156453 3.408005 3.873804 40 H 3.873722 3.407987 2.156617 1.084687 2.148223 41 H 3.393686 3.873457 3.397425 2.147946 1.084272 42 H 8.324691 9.473219 9.585023 8.567054 7.282483 43 H 7.742002 8.991723 9.353131 8.544315 7.220544 31 32 33 34 35 31 C 0.000000 32 H 15.324929 0.000000 33 H 12.875128 4.161772 0.000000 34 H 11.989268 5.184276 3.802346 0.000000 35 H 13.262255 6.126068 7.319674 4.266961 0.000000 36 H 8.625343 6.782468 5.438752 4.511445 5.823209 37 H 6.601416 10.716461 7.267954 6.978269 10.046933 38 H 4.578759 12.507517 9.277671 8.871900 11.427807 39 H 2.670255 14.640098 11.619580 11.048696 13.128970 40 H 2.673876 13.299625 11.388404 10.282721 11.030213 41 H 4.597872 10.879605 8.956200 7.864970 8.910835 42 H 10.906980 4.577813 3.835070 4.519000 6.145884 43 H 10.727043 5.130708 2.771745 4.495497 7.245607 36 37 38 39 40 36 H 0.000000 37 H 5.544814 0.000000 38 H 6.610663 2.221758 0.000000 39 H 8.325196 4.668730 2.454342 0.000000 40 H 6.536681 6.327591 4.958557 4.301840 0.000000 41 H 4.104759 4.792115 4.298542 4.958004 2.482512 42 H 2.682796 7.105201 8.493874 10.405410 8.905550 43 H 3.327171 6.089943 7.698339 9.812612 9.077356 41 42 43 41 H 0.000000 42 H 6.543124 0.000000 43 H 6.707270 1.783717 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): 0.3178477 0.0584229 0.0553392 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 2805.2694588100 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 : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.92D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-102033.chk" B after Tr= 0.000749 -0.000336 0.000190 Rot= 1.000000 0.000003 -0.000003 -0.000033 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37065675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1768. Iteration 1 A*A^-1 deviation from orthogonality is 1.78D-15 for 2613 743. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1768. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2848 1372. Error on total polarization charges = 0.00579 SCF Done: E(RPBE1PBE) = -1753.08832240 A.U. after 8 cycles NFock= 8 Conv=0.83D-08 -V/T= 2.0069 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 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 0.000004274 -0.000001517 0.000012461 2 9 0.000005760 -0.000009249 0.000007262 3 9 -0.000019563 -0.000030502 -0.000044734 4 8 -0.000138134 -0.000095555 0.000089907 5 1 0.000126499 0.000011733 -0.000025910 6 7 0.000081903 -0.000058005 -0.000013407 7 7 0.000085728 0.000040503 0.000022801 8 7 -0.000017453 -0.000006232 -0.000047772 9 7 -0.000000310 0.000011352 -0.000060132 10 7 -0.000019390 0.000007377 0.000019601 11 6 -0.000117977 0.000003020 0.000037034 12 6 -0.000025513 0.000004194 -0.000031390 13 6 -0.000030573 -0.000001100 0.000018453 14 6 0.000026063 0.000096346 -0.000012754 15 6 -0.000014892 -0.000026632 0.000029989 16 6 0.000003253 0.000028527 -0.000016180 17 6 -0.000004824 -0.000052939 -0.000036308 18 6 -0.000009332 0.000059683 -0.000002457 19 6 0.000004501 -0.000022307 0.000018964 20 6 0.000031630 0.000068722 0.000025519 21 6 0.000013220 -0.000045960 -0.000042107 22 6 -0.000008673 0.000011558 0.000019395 23 6 -0.000003096 0.000009557 -0.000017611 24 6 0.000002018 -0.000036837 0.000041483 25 6 -0.000001846 0.000011573 0.000003988 26 6 0.000005103 -0.000031507 -0.000008572 27 6 -0.000006764 -0.000014222 0.000036770 28 6 -0.000012568 -0.000004985 -0.000001309 29 6 -0.000005651 0.000034573 0.000000428 30 6 0.000009944 0.000004876 0.000000427 31 6 0.000040354 -0.000014386 -0.000032891 32 1 -0.000003784 -0.000006870 0.000015358 33 1 0.000005650 0.000024557 -0.000002576 34 1 -0.000012781 0.000013916 -0.000001923 35 1 -0.000005027 -0.000010193 0.000010944 36 1 0.000007344 -0.000001646 0.000001970 37 1 0.000005820 0.000005493 -0.000011017 38 1 -0.000007265 0.000019833 0.000008109 39 1 0.000003292 0.000004621 -0.000013619 40 1 0.000003796 -0.000012567 -0.000006481 41 1 -0.000003767 -0.000002611 0.000010582 42 1 0.000009884 -0.000010057 0.000002046 43 1 -0.000006853 0.000023868 -0.000004344 ------------------------------------------------------------------- Cartesian Forces: Max 0.000138134 RMS 0.000034007 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000125618 RMS 0.000018452 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= -1.12D-06 DEPred=-1.14D-06 R= 9.88D-01 TightC=F SS= 1.41D+00 RLast= 6.60D-03 DXNew= 1.6182D-01 1.9793D-02 Trust test= 9.88D-01 RLast= 6.60D-03 DXMaxT set to 9.62D-02 ITU= 1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00233 0.00720 0.00917 0.01150 0.01197 Eigenvalues --- 0.01292 0.01474 0.01565 0.01669 0.01705 Eigenvalues --- 0.01744 0.01795 0.01835 0.01989 0.02045 Eigenvalues --- 0.02077 0.02078 0.02080 0.02139 0.02147 Eigenvalues --- 0.02174 0.02181 0.02182 0.02208 0.02212 Eigenvalues --- 0.02215 0.02245 0.02285 0.02286 0.02329 Eigenvalues --- 0.02335 0.02464 0.02510 0.02525 0.03177 Eigenvalues --- 0.03472 0.04505 0.05497 0.06896 0.07390 Eigenvalues --- 0.07904 0.08253 0.09450 0.12618 0.13340 Eigenvalues --- 0.15724 0.15972 0.15999 0.16000 0.16000 Eigenvalues --- 0.16001 0.16006 0.16008 0.16026 0.16054 Eigenvalues --- 0.16376 0.17296 0.20165 0.22031 0.22202 Eigenvalues --- 0.22971 0.23275 0.23441 0.23679 0.23683 Eigenvalues --- 0.23750 0.24009 0.24602 0.24902 0.24962 Eigenvalues --- 0.24998 0.25006 0.25213 0.25540 0.25874 Eigenvalues --- 0.26677 0.27957 0.28697 0.32391 0.34174 Eigenvalues --- 0.34353 0.34575 0.34949 0.35126 0.35311 Eigenvalues --- 0.35367 0.35385 0.35445 0.35517 0.35613 Eigenvalues --- 0.35798 0.35822 0.35898 0.36279 0.37568 Eigenvalues --- 0.39913 0.40953 0.41468 0.41708 0.42451 Eigenvalues --- 0.43706 0.44035 0.44539 0.45528 0.45610 Eigenvalues --- 0.46636 0.46712 0.46882 0.47210 0.48291 Eigenvalues --- 0.48888 0.49778 0.51664 0.52315 0.52616 Eigenvalues --- 0.54004 0.54129 0.54325 0.55876 0.57184 Eigenvalues --- 0.60034 0.64747 1.26761 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 8 7 6 5 4 RFO step: Lambda=-7.49367382D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.43697 -0.14331 -0.09607 -0.19912 0.00152 Iteration 1 RMS(Cart)= 0.00150025 RMS(Int)= 0.00000065 Iteration 2 RMS(Cart)= 0.00000101 RMS(Int)= 0.00000010 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000010 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34975 -0.00000 0.00021 -0.00005 0.00015 3.34990 R2 3.19913 -0.00002 0.00018 -0.00011 0.00007 3.19920 R3 2.53529 -0.00000 -0.00017 0.00005 -0.00012 2.53517 R4 2.57493 -0.00005 0.00009 -0.00017 -0.00007 2.57485 R5 1.82597 -0.00013 0.00018 -0.00036 -0.00018 1.82580 R6 2.66142 0.00008 0.00032 0.00013 0.00045 2.66187 R7 2.56722 0.00002 -0.00002 0.00007 0.00005 2.56727 R8 2.49073 -0.00002 -0.00010 -0.00004 -0.00014 2.49060 R9 2.55152 -0.00002 0.00010 -0.00012 -0.00002 2.55150 R10 2.49371 -0.00001 -0.00003 -0.00001 -0.00004 2.49367 R11 2.54652 0.00001 0.00010 -0.00000 0.00009 2.54662 R12 2.71945 0.00002 -0.00013 0.00009 -0.00005 2.71940 R13 2.52881 -0.00002 -0.00006 -0.00002 -0.00008 2.52874 R14 2.53682 0.00005 -0.00008 0.00015 0.00007 2.53689 R15 2.19542 0.00003 -0.00002 0.00003 0.00002 2.19544 R16 2.04370 -0.00002 0.00002 -0.00008 -0.00006 2.04364 R17 2.04161 -0.00002 0.00003 -0.00009 -0.00006 2.04156 R18 2.92195 -0.00001 -0.00012 -0.00003 -0.00015 2.92180 R19 2.05657 -0.00001 0.00001 -0.00004 -0.00003 2.05654 R20 2.06613 -0.00002 0.00003 -0.00009 -0.00006 2.06608 R21 2.96322 0.00003 -0.00031 0.00021 -0.00010 2.96311 R22 2.78681 -0.00006 0.00024 -0.00021 0.00003 2.78684 R23 2.64195 0.00001 0.00003 0.00001 0.00004 2.64199 R24 2.63657 0.00003 0.00013 0.00003 0.00016 2.63672 R25 2.62115 -0.00000 0.00003 -0.00002 0.00001 2.62115 R26 2.04755 -0.00001 0.00007 -0.00007 0.00000 2.04755 R27 2.64222 0.00004 0.00007 0.00011 0.00017 2.64239 R28 2.59766 0.00001 -0.00012 0.00006 -0.00006 2.59760 R29 2.05772 -0.00001 0.00002 -0.00004 -0.00002 2.05770 R30 2.57808 -0.00001 -0.00007 -0.00000 -0.00008 2.57800 R31 2.61843 -0.00000 -0.00008 0.00008 -0.00001 2.61842 R32 2.05038 -0.00000 -0.00002 0.00001 -0.00001 2.05036 R33 2.63974 -0.00001 -0.00005 -0.00001 -0.00006 2.63968 R34 2.04349 -0.00001 0.00001 -0.00005 -0.00004 2.04346 R35 2.78009 0.00002 0.00001 0.00006 0.00007 2.78015 R36 2.64712 0.00002 -0.00001 0.00005 0.00004 2.64715 R37 2.64795 0.00001 0.00008 0.00000 0.00008 2.64803 R38 2.61787 0.00001 -0.00008 0.00004 -0.00004 2.61783 R39 2.05035 -0.00002 0.00004 -0.00009 -0.00005 2.05030 R40 2.64718 0.00000 0.00005 0.00000 0.00005 2.64723 R41 2.04951 -0.00001 0.00003 -0.00006 -0.00003 2.04948 R42 2.64764 0.00001 0.00001 0.00003 0.00004 2.64768 R43 2.70210 -0.00002 -0.00004 -0.00005 -0.00009 2.70201 R44 2.61719 -0.00000 -0.00007 0.00000 -0.00007 2.61712 R45 2.04976 -0.00001 0.00004 -0.00006 -0.00002 2.04974 R46 2.04898 -0.00001 0.00000 -0.00004 -0.00004 2.04894 A1 1.55434 0.00000 -0.00012 0.00007 -0.00005 1.55429 A2 1.89871 0.00002 -0.00025 0.00029 0.00004 1.89875 A3 1.78680 -0.00005 0.00020 -0.00040 -0.00020 1.78660 A4 1.78452 -0.00004 0.00016 -0.00037 -0.00022 1.78431 A5 1.91562 0.00002 -0.00011 0.00018 0.00006 1.91569 A6 2.10928 -0.00002 -0.00008 -0.00012 -0.00020 2.10908 A7 2.25735 0.00001 0.00019 -0.00004 0.00014 2.25750 A8 1.95909 -0.00000 -0.00004 0.00007 0.00003 1.95911 A9 2.01205 0.00005 -0.00019 0.00046 0.00027 2.01232 A10 2.15057 -0.00002 0.00010 -0.00023 -0.00012 2.15045 A11 2.12054 -0.00003 0.00009 -0.00024 -0.00016 2.12039 A12 1.92575 0.00002 -0.00006 0.00013 0.00008 1.92583 A13 2.21589 0.00000 -0.00003 0.00001 -0.00001 2.21588 A14 2.14155 -0.00002 0.00008 -0.00015 -0.00006 2.14148 A15 1.95992 0.00001 -0.00013 0.00009 -0.00005 1.95987 A16 1.87675 -0.00001 0.00013 -0.00010 0.00002 1.87677 A17 1.91106 0.00001 0.00000 0.00011 0.00011 1.91117 A18 1.91961 0.00000 0.00006 0.00002 0.00008 1.91969 A19 1.88202 -0.00000 -0.00010 0.00006 -0.00004 1.88198 A20 1.91447 -0.00001 0.00005 -0.00018 -0.00013 1.91434 A21 1.83788 0.00001 -0.00012 0.00010 -0.00002 1.83786 A22 1.94747 0.00003 -0.00010 0.00032 0.00022 1.94769 A23 1.95738 -0.00004 -0.00030 -0.00004 -0.00033 1.95704 A24 1.92924 -0.00001 0.00036 -0.00008 0.00028 1.92952 A25 1.95149 0.00001 0.00035 -0.00019 0.00015 1.95164 A26 1.84270 -0.00000 -0.00017 -0.00011 -0.00028 1.84242 A27 2.09220 0.00004 0.00009 0.00014 0.00022 2.09242 A28 2.11955 -0.00002 -0.00001 -0.00008 -0.00009 2.11946 A29 2.06963 -0.00002 -0.00009 -0.00005 -0.00014 2.06949 A30 2.08131 0.00003 0.00000 0.00013 0.00013 2.08145 A31 2.13320 -0.00000 0.00017 -0.00006 0.00011 2.13331 A32 2.06633 -0.00002 -0.00022 -0.00003 -0.00025 2.06608 A33 2.06824 -0.00001 0.00002 -0.00005 -0.00003 2.06820 A34 2.09050 0.00002 -0.00003 0.00013 0.00010 2.09059 A35 2.12251 -0.00002 0.00003 -0.00012 -0.00009 2.12242 A36 2.05277 -0.00001 -0.00000 -0.00006 -0.00006 2.05271 A37 2.07512 -0.00000 0.00001 -0.00003 -0.00001 2.07511 A38 2.15279 0.00001 -0.00001 0.00008 0.00007 2.15285 A39 2.12600 0.00002 0.00001 0.00010 0.00011 2.12611 A40 2.06520 -0.00000 -0.00003 0.00001 -0.00002 2.06518 A41 2.10837 0.00001 -0.00005 0.00007 0.00002 2.10839 A42 2.10867 -0.00000 0.00008 -0.00008 -0.00001 2.10866 A43 2.23080 -0.00001 -0.00018 0.00025 0.00007 2.23087 A44 2.04381 0.00001 0.00007 -0.00013 -0.00006 2.04375 A45 2.00848 0.00001 0.00010 -0.00012 -0.00002 2.00846 A46 1.96567 0.00000 0.00007 -0.00007 -0.00000 1.96567 A47 2.18992 -0.00002 -0.00007 0.00010 0.00004 2.18996 A48 2.12640 0.00001 -0.00001 -0.00002 -0.00003 2.12637 A49 1.94540 0.00001 -0.00000 0.00004 0.00004 1.94544 A50 2.10135 -0.00001 0.00011 -0.00011 0.00001 2.10136 A51 2.23639 0.00000 -0.00011 0.00006 -0.00005 2.23634 A52 2.00022 -0.00002 0.00010 -0.00011 -0.00002 2.00020 A53 2.09302 0.00001 -0.00007 0.00009 0.00002 2.09304 A54 2.18988 0.00001 -0.00003 0.00003 -0.00000 2.18988 A55 2.12408 -0.00000 0.00004 -0.00004 -0.00000 2.12408 A56 2.08059 0.00000 -0.00000 0.00002 0.00002 2.08061 A57 2.07852 0.00000 -0.00004 0.00002 -0.00002 2.07850 A58 2.10640 -0.00000 0.00002 -0.00001 0.00002 2.10642 A59 2.10589 0.00001 -0.00002 0.00006 0.00004 2.10593 A60 2.07086 -0.00001 -0.00000 -0.00005 -0.00005 2.07081 A61 2.09039 -0.00001 0.00005 -0.00007 -0.00002 2.09037 A62 2.10127 -0.00000 -0.00000 -0.00002 -0.00002 2.10125 A63 2.09152 0.00001 -0.00004 0.00009 0.00004 2.09157 A64 2.09425 0.00001 -0.00009 0.00011 0.00002 2.09427 A65 2.09291 -0.00001 0.00003 -0.00005 -0.00003 2.09288 A66 2.09603 -0.00001 0.00006 -0.00006 0.00000 2.09603 A67 2.09062 -0.00001 0.00006 -0.00008 -0.00001 2.09060 A68 2.09125 0.00001 -0.00006 0.00009 0.00003 2.09129 A69 2.10131 -0.00000 -0.00000 -0.00002 -0.00002 2.10130 A70 2.10619 0.00000 -0.00001 0.00002 0.00001 2.10620 A71 2.07557 0.00000 -0.00005 0.00005 0.00001 2.07557 A72 2.10143 -0.00001 0.00006 -0.00008 -0.00002 2.10141 A73 3.14040 0.00000 0.00003 0.00008 0.00011 3.14051 A74 3.14177 -0.00003 0.00019 -0.00144 -0.00126 3.14052 D1 -0.00458 0.00000 0.00015 -0.00029 -0.00013 -0.00471 D2 3.08514 0.00001 -0.00005 -0.00003 -0.00008 3.08506 D3 -0.00205 -0.00000 -0.00010 0.00017 0.00006 -0.00199 D4 3.12935 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0.00022 0.00020 -2.40866 D23 -1.30607 -0.00001 0.00027 -0.00029 -0.00002 -1.30610 D24 2.86308 -0.00001 0.00019 -0.00030 -0.00011 2.86297 D25 0.78401 0.00000 0.00005 -0.00009 -0.00003 0.78397 D26 0.01019 0.00000 -0.00016 0.00033 0.00017 0.01036 D27 -3.08168 -0.00000 0.00004 0.00008 0.00011 -3.08157 D28 -0.01204 -0.00000 0.00008 -0.00021 -0.00012 -0.01216 D29 3.14121 -0.00000 0.00005 -0.00017 -0.00012 3.14109 D30 1.14332 0.00003 0.00016 0.00073 0.00088 1.14420 D31 -0.96236 -0.00001 0.00015 0.00033 0.00048 -0.96188 D32 -3.00985 -0.00000 -0.00008 0.00064 0.00055 -3.00929 D33 -3.05064 0.00003 0.00027 0.00067 0.00094 -3.04970 D34 1.12687 -0.00001 0.00027 0.00027 0.00053 1.12740 D35 -0.92061 -0.00001 0.00003 0.00058 0.00061 -0.92001 D36 -0.96359 0.00002 0.00030 0.00050 0.00080 -0.96279 D37 -3.06927 -0.00002 0.00030 0.00010 0.00040 -3.06887 D38 1.16643 -0.00001 0.00006 0.00041 0.00047 1.16690 D39 -0.05472 -0.00001 -0.00062 0.00037 -0.00025 -0.05497 D40 -3.13095 -0.00001 -0.00044 0.00028 -0.00017 -3.13112 D41 1.98426 0.00001 -0.00060 0.00064 0.00004 1.98430 D42 -1.09197 0.00001 -0.00043 0.00055 0.00012 -1.09185 D43 -2.18553 0.00002 -0.00009 0.00030 0.00021 -2.18533 D44 1.02142 0.00002 0.00009 0.00021 0.00029 1.02172 D45 0.10036 -0.00001 -0.00071 -0.00019 -0.00090 0.09946 D46 -3.02589 -0.00001 -0.00055 -0.00018 -0.00073 -3.02662 D47 -1.95954 -0.00001 -0.00060 -0.00015 -0.00075 -1.96029 D48 1.19740 -0.00001 -0.00044 -0.00015 -0.00059 1.19682 D49 2.22478 0.00000 -0.00112 0.00012 -0.00101 2.22378 D50 -0.90146 0.00000 -0.00096 0.00012 -0.00084 -0.90229 D51 -3.10247 -0.00000 0.00011 -0.00033 -0.00022 -3.10269 D52 -0.03556 0.00000 -0.00072 0.00033 -0.00039 -0.03595 D53 -0.02438 -0.00001 -0.00006 -0.00024 -0.00030 -0.02468 D54 3.04253 -0.00000 -0.00089 0.00042 -0.00047 3.04206 D55 0.06236 0.00002 -0.00010 0.00078 0.00068 0.06304 D56 -3.12559 0.00001 -0.00028 0.00073 0.00045 -3.12514 D57 -3.01469 0.00002 0.00007 0.00068 0.00075 -3.01394 D58 0.08055 0.00001 -0.00011 0.00063 0.00052 0.08107 D59 -3.14069 0.00000 -0.00004 0.00028 0.00024 -3.14045 D60 -0.06622 -0.00000 0.00020 -0.00040 -0.00020 -0.06642 D61 0.07272 -0.00000 0.00074 -0.00035 0.00039 0.07311 D62 -3.13600 -0.00001 0.00098 -0.00103 -0.00005 -3.13605 D63 -3.10988 0.00000 0.00009 -0.00006 0.00003 -3.10984 D64 0.10524 0.00000 0.00013 0.00003 0.00016 0.10541 D65 0.09968 0.00001 -0.00016 0.00064 0.00049 0.10017 D66 -2.96838 0.00001 -0.00011 0.00073 0.00062 -2.96777 D67 -0.04283 -0.00001 -0.00002 -0.00025 -0.00027 -0.04311 D68 3.02169 -0.00001 -0.00007 -0.00035 -0.00041 3.02128 D69 3.04733 -0.00001 -0.00003 -0.00044 -0.00047 3.04686 D70 -0.04676 -0.00001 0.00015 -0.00038 -0.00023 -0.04699 D71 0.08275 0.00000 0.00016 0.00012 0.00028 0.08303 D72 -3.11520 0.00000 -0.00006 0.00040 0.00033 -3.11487 D73 -3.07393 -0.00000 -0.00000 0.00011 0.00011 -3.07382 D74 0.01130 0.00000 -0.00022 0.00039 0.00017 0.01147 D75 0.00844 0.00001 0.00004 -0.00002 0.00002 0.00846 D76 3.13763 0.00000 0.00007 -0.00005 0.00002 3.13764 D77 -3.12197 -0.00000 0.00000 -0.00004 -0.00004 -3.12201 D78 0.00721 -0.00000 0.00003 -0.00007 -0.00004 0.00717 D79 -3.05440 -0.00001 -0.00068 -0.00058 -0.00126 -3.05566 D80 0.08653 -0.00001 -0.00062 -0.00062 -0.00124 0.08529 D81 0.10021 -0.00001 -0.00072 -0.00054 -0.00126 0.09895 D82 -3.04205 -0.00001 -0.00065 -0.00058 -0.00124 -3.04328 D83 -3.13849 -0.00000 0.00003 -0.00004 -0.00001 -3.13849 D84 0.01107 -0.00000 0.00001 -0.00013 -0.00012 0.01095 D85 0.00377 -0.00000 -0.00003 0.00000 -0.00003 0.00374 D86 -3.12986 -0.00000 -0.00006 -0.00008 -0.00014 -3.13001 D87 3.13882 0.00000 -0.00003 0.00004 0.00001 3.13883 D88 -0.00188 0.00000 -0.00006 0.00009 0.00002 -0.00185 D89 -0.00342 0.00000 0.00003 0.00000 0.00004 -0.00338 D90 3.13907 0.00000 0.00000 0.00005 0.00005 3.13912 D91 -0.00142 -0.00000 0.00002 -0.00002 -0.00000 -0.00142 D92 -3.14021 -0.00000 -0.00000 -0.00002 -0.00002 -3.14024 D93 3.13237 0.00000 0.00005 0.00006 0.00011 3.13248 D94 -0.00642 0.00000 0.00003 0.00006 0.00009 -0.00634 D95 -0.00133 0.00000 -0.00001 0.00004 0.00003 -0.00130 D96 -3.14158 0.00000 -0.00004 0.00008 0.00004 -3.14154 D97 3.13748 0.00000 0.00001 0.00004 0.00005 3.13753 D98 -0.00277 0.00000 -0.00002 0.00008 0.00006 -0.00271 D99 0.00168 -0.00000 0.00001 -0.00004 -0.00003 0.00165 D100 -3.14076 -0.00000 -0.00001 -0.00000 -0.00001 -3.14077 D101 -3.14126 -0.00000 0.00004 -0.00008 -0.00004 -3.14130 D102 -0.00051 -0.00000 0.00003 -0.00005 -0.00002 -0.00053 D103 0.00072 0.00000 -0.00002 0.00002 -0.00001 0.00072 D104 3.14140 -0.00000 0.00001 -0.00003 -0.00002 3.14139 D105 -3.14002 -0.00000 -0.00001 -0.00002 -0.00003 -3.14005 D106 0.00066 -0.00000 0.00002 -0.00006 -0.00004 0.00062 Item Value Threshold Converged? Maximum Force 0.000126 0.000002 NO RMS Force 0.000018 0.000001 NO Maximum Displacement 0.006847 0.000006 NO RMS Displacement 0.001500 0.000004 NO Predicted change in Energy=-3.740587D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.188667 5.345181 7.723956 2 9 0 -0.330700 7.418163 1.477129 3 9 0 2.978990 10.160710 4.814642 4 8 0 2.738755 5.924833 5.046978 5 1 0 1.789543 5.748146 5.011477 6 7 0 5.127540 6.099098 1.597653 7 7 0 4.906290 8.154769 2.516546 8 7 0 4.748157 7.195140 3.453097 9 7 0 1.892570 7.714474 8.752027 10 7 0 -0.117758 9.171337 15.935572 11 6 0 5.131000 7.446735 1.425896 12 6 0 4.878218 5.979466 2.886281 13 6 0 4.432326 7.537909 4.814572 14 6 0 2.938025 7.315904 5.143739 15 6 0 2.029619 8.100566 4.134897 16 6 0 1.212310 7.399764 3.242978 17 6 0 0.449124 8.105867 2.324890 18 6 0 0.416397 9.503770 2.320099 19 6 0 1.261382 10.163766 3.180280 20 6 0 2.071106 9.492607 4.049178 21 6 0 2.587642 7.835799 6.478571 22 6 0 2.216242 7.113398 7.601119 23 6 0 1.742249 5.493133 9.350263 24 6 0 1.635830 6.832798 9.731286 25 6 0 1.262628 7.312234 11.071165 26 6 0 1.085897 6.430897 12.145544 27 6 0 0.730761 6.904930 13.397828 28 6 0 0.547508 8.279695 13.594874 29 6 0 0.724991 9.170002 12.527674 30 6 0 1.079651 8.685790 11.279573 31 6 0 0.181003 8.772334 14.886163 32 1 0 5.310941 7.921729 0.471154 33 1 0 4.783109 5.060917 3.446965 34 1 0 1.203189 6.317301 3.196067 35 1 0 -0.316774 10.010764 1.694721 36 1 0 2.605430 8.912687 6.609853 37 1 0 1.568482 4.611868 9.952340 38 1 0 1.231507 5.363648 12.015402 39 1 0 0.596414 6.218386 14.226582 40 1 0 0.583130 10.234006 12.683542 41 1 0 1.219411 9.365727 10.446652 42 1 0 4.693382 8.584616 4.958103 43 1 0 5.020819 6.915129 5.493669 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.047504 0.000000 3 F 5.681377 5.441930 0.000000 4 O 2.793709 4.939171 4.249041 0.000000 5 H 2.771141 4.447022 4.574303 0.966169 0.000000 6 N 6.836443 5.616658 5.609098 4.199345 4.787441 7 N 6.511250 5.389717 3.608259 4.009228 4.661613 8 N 5.311645 5.454263 3.711922 2.862138 3.643589 9 N 2.599644 7.612810 4.761027 4.200742 4.227147 10 N 9.348246 14.565903 11.586362 11.715841 11.605683 11 C 7.262191 5.462015 4.845659 4.599049 5.187189 12 C 5.571275 5.584656 4.980807 3.041199 3.756312 13 C 4.278619 5.817154 2.998545 2.350363 3.197863 14 C 3.332087 4.913151 2.864072 1.408598 1.947914 15 C 4.527559 3.619463 2.368027 2.463449 2.521886 16 C 5.025310 2.345089 3.635121 2.785654 2.487695 17 C 6.308511 1.341552 4.101398 4.172419 3.817502 18 C 7.045316 2.370339 3.636096 5.063399 4.820141 19 C 6.687571 3.601914 2.370933 4.861660 4.809359 20 C 5.542468 4.085025 1.362552 3.764355 3.876375 21 C 2.813067 5.805649 2.885658 2.392506 2.673504 22 C 1.772693 6.639508 4.199089 2.865196 2.958417 23 C 1.692943 8.365950 6.624777 4.438205 4.346531 24 C 2.558908 8.505352 6.087074 4.897305 4.845276 25 C 3.991322 9.726019 7.085464 6.355680 6.280432 26 C 4.684584 10.807245 8.440228 7.306004 7.201123 27 C 6.062271 11.978864 9.451229 8.644613 8.531708 28 C 6.765534 12.180034 9.302838 9.133098 9.034716 29 C 6.312473 11.238238 8.096473 8.399238 8.326799 30 C 5.003198 9.984181 6.897696 7.015750 6.958643 31 C 8.189829 13.486950 10.544755 10.557459 10.451915 32 H 8.306042 5.752710 5.414510 5.616217 6.143227 33 H 5.010448 5.965560 5.579721 2.736015 3.446944 34 H 4.734761 2.553324 4.532664 2.436773 1.990844 35 H 8.024747 2.601752 4.540755 6.104811 5.797184 36 H 3.760587 6.099125 2.218083 3.374555 3.637966 37 H 2.426535 9.127508 7.692537 5.211142 5.074655 38 H 4.396931 10.849734 8.827029 7.151619 7.036633 39 H 6.751437 12.839298 10.478702 9.430850 9.303915 40 H 7.146737 11.590848 8.225881 9.029552 8.968776 41 H 4.951497 9.308501 5.953794 6.580626 6.553859 42 H 4.941404 6.222475 2.333194 3.301955 4.059641 43 H 3.931920 6.710022 3.894091 2.527456 3.469222 6 7 8 9 10 6 N 0.000000 7 N 2.262543 0.000000 8 N 2.188130 1.350193 0.000000 9 N 8.016204 6.939567 6.041750 0.000000 10 N 15.573302 14.364704 13.542329 7.600473 0.000000 11 C 1.358543 1.319593 2.078320 8.014444 15.525927 12 C 1.317966 2.206680 1.347612 6.806711 14.332892 13 C 3.591945 2.426125 1.439046 4.688826 12.126335 14 C 4.341581 3.388202 2.479806 3.777773 11.368557 15 C 4.476673 3.301096 2.945352 4.635271 12.042164 16 C 4.441606 3.839691 3.547991 5.559803 12.884466 17 C 5.142332 4.461553 4.536955 6.598850 13.664086 18 C 5.857354 4.692285 5.037619 6.837424 13.630001 19 C 5.828672 4.214495 4.587458 6.118970 12.867961 20 C 5.183403 3.489561 3.577747 5.030946 12.090521 21 C 5.769799 4.601686 3.772501 2.380430 9.926617 22 C 6.748783 5.845827 4.860387 1.338149 8.896391 23 C 8.481177 7.987187 6.834390 2.305394 7.768854 24 C 8.881799 8.030940 7.016662 1.342467 6.858352 25 C 10.303236 9.336362 8.378400 2.436602 5.387409 26 C 11.300574 10.501655 9.463343 3.716753 4.829400 27 C 12.618445 11.721751 10.729463 4.856813 3.506669 28 C 13.025552 11.905626 11.030746 5.057849 2.591615 29 C 12.176956 10.896635 10.120964 4.211570 3.510555 30 C 10.808143 9.576836 8.771186 2.827151 4.831963 31 C 14.429100 13.255835 12.412149 6.455708 1.161774 32 H 2.150493 2.098018 3.120359 8.961086 16.437169 33 H 2.148582 3.233076 2.134518 6.598505 14.031371 34 H 4.243003 4.189391 3.661074 5.770271 13.121943 35 H 6.704560 5.603616 6.055837 7.743366 14.266957 36 H 6.276900 4.756423 4.184060 2.555933 9.718626 37 H 9.202149 8.887303 7.682694 3.342447 7.709165 38 H 11.146723 10.560428 9.435796 4.075905 5.629098 39 H 13.417719 12.627334 11.587019 5.821431 3.485773 40 H 12.674623 11.241920 10.572762 4.849690 3.492306 41 H 10.210246 8.828708 8.128550 2.459987 5.652791 42 H 4.202252 2.488232 2.049070 4.795367 11.999838 43 H 3.981989 3.226932 2.077664 4.587132 11.854483 11 12 13 14 15 11 C 0.000000 12 C 2.085546 0.000000 13 C 3.461153 2.519101 0.000000 14 C 4.318405 3.262902 1.546148 0.000000 15 C 4.169502 3.764654 2.559599 1.568012 0.000000 16 C 4.319737 3.947576 3.585735 2.568661 1.398083 17 C 4.812754 4.945059 4.731489 3.842471 2.402939 18 C 5.220965 5.713941 5.120028 4.372449 2.804453 19 C 5.043219 5.538619 4.429551 3.844037 2.399640 20 C 4.519972 4.644821 3.159435 2.586049 1.395295 21 C 5.670059 4.647285 2.502097 1.474732 2.423696 22 C 6.836689 5.531873 3.585538 2.569182 3.608882 23 C 8.837183 7.200964 5.655981 4.737850 5.837923 24 C 9.031758 7.622031 5.700145 4.793192 5.751685 25 C 10.392960 9.046606 7.017327 6.159655 7.022931 26 C 11.502419 10.015959 8.134324 7.296498 8.237043 27 C 12.766472 11.338011 9.368806 8.553998 9.429659 28 C 13.030205 11.777948 9.629941 8.835448 9.577051 29 C 12.067810 10.972022 8.712061 7.928284 8.560635 30 C 10.725840 9.602117 7.372537 6.555806 7.231274 31 C 14.402725 13.185640 11.001569 10.229232 10.929702 32 H 1.081448 3.129293 4.447984 5.275492 4.921592 33 H 3.146089 1.080345 2.851121 3.371698 4.158657 34 H 4.453855 3.703503 3.812711 2.792900 2.178169 35 H 6.027002 6.682748 6.196970 5.454513 3.887013 36 H 5.949868 5.256837 2.906991 2.193131 2.667678 37 H 9.665830 7.921734 6.569626 5.684197 6.798993 38 H 11.475318 9.849800 8.174632 7.344607 8.380338 39 H 13.635574 12.124081 10.248966 9.443819 10.365268 40 H 12.457392 11.512394 9.165476 8.420776 8.928787 41 H 10.017839 9.056094 6.736770 5.939385 6.488091 42 H 3.736679 3.333679 1.088277 2.173791 2.829772 43 H 4.103843 2.773855 1.093322 2.149675 3.492679 16 17 18 19 20 16 C 0.000000 17 C 1.387055 0.000000 18 C 2.431466 1.398294 0.000000 19 C 2.765148 2.372004 1.374593 0.000000 20 C 2.401558 2.743546 2.393304 1.364218 0.000000 21 C 3.542700 4.679665 4.978887 4.249367 2.985594 22 C 4.481437 5.652106 6.069802 5.455302 4.277615 23 C 6.419892 7.606210 8.201604 7.753370 6.648718 24 C 6.526788 7.608133 7.971625 7.358753 6.288911 25 C 7.828838 8.819806 9.060910 8.390310 7.397024 26 C 8.956024 9.982798 10.316499 9.712933 8.711823 27 C 10.178296 11.141433 11.382832 10.737777 9.792337 28 C 10.410474 11.271754 11.341785 10.607691 9.742321 29 C 9.464502 10.261837 10.217692 9.415363 8.590751 30 C 8.139921 8.995567 9.021151 8.235046 7.342516 31 C 11.769082 12.581799 12.589535 11.837694 11.024134 32 H 4.975363 5.206487 5.466079 5.363303 5.076066 33 H 4.273456 5.414259 6.330636 6.205864 5.230440 34 H 1.083517 2.127565 3.397050 3.846937 3.400536 35 H 3.398899 2.147637 1.088889 2.172757 3.393218 36 H 3.945322 4.864311 4.852137 3.890197 2.679341 37 H 7.274253 8.463982 9.138332 8.762344 7.676039 38 H 9.005640 10.101382 10.573737 10.054919 9.011878 39 H 11.064110 12.051330 12.352752 11.748574 10.792349 40 H 9.876894 10.575851 10.390477 9.527694 8.792952 41 H 7.467126 8.254915 8.167298 7.310184 6.455165 42 H 4.057510 5.017643 5.108475 4.175284 2.920090 43 H 4.450306 5.688534 6.162249 5.480764 4.175015 21 22 23 24 25 21 C 0.000000 22 C 1.385610 0.000000 23 C 3.801236 2.430933 0.000000 24 C 3.534419 2.225585 1.396856 0.000000 25 C 4.808503 3.604183 2.549641 1.471195 0.000000 26 C 6.028563 4.732366 3.020562 2.508504 1.400814 27 C 7.224309 5.987649 4.404436 3.777285 2.421185 28 C 7.416263 6.330088 5.216230 4.266763 2.795797 29 C 6.468479 5.542959 4.964889 3.756585 2.421110 30 C 5.103542 4.158759 3.788711 2.477923 1.401275 31 C 8.795261 7.743780 6.620939 5.696584 4.225638 32 H 6.596423 7.814536 9.872803 10.022089 11.363123 33 H 4.659473 5.297026 6.654516 7.248285 8.694289 34 H 3.872645 4.589611 6.232493 6.569780 7.937921 35 H 6.004275 7.049570 9.124467 8.859938 9.884041 36 H 1.085006 2.090817 4.466350 3.874198 4.926243 37 H 4.847628 3.493635 1.081350 2.232920 2.938928 38 H 6.213463 4.849455 2.716723 2.745735 2.165534 39 H 8.161660 6.879073 5.061364 4.654629 3.405437 40 H 6.947743 6.183549 5.910176 4.625171 3.405617 41 H 4.467483 3.763471 4.058622 2.664748 2.146792 42 H 2.703089 3.909761 6.128419 5.933023 7.124504 43 H 2.781729 3.513731 5.257795 5.424235 6.737221 26 27 28 29 30 26 C 0.000000 27 C 1.385295 0.000000 28 C 2.410077 1.400852 0.000000 29 C 2.789081 2.426469 1.401093 0.000000 30 C 2.415469 2.789299 2.410126 1.384920 0.000000 31 C 3.716470 2.450423 1.429842 2.452862 3.717870 32 H 12.504598 13.751757 13.966047 12.959507 11.632262 33 H 9.550472 10.901449 11.457788 10.761607 9.391755 34 H 8.950966 10.229586 10.602645 9.769620 8.424254 35 H 11.135647 12.153446 12.056418 10.915358 9.776243 36 H 6.253970 7.322710 7.309326 6.214730 4.917903 37 H 2.889966 4.222712 5.269099 5.302868 4.312464 38 H 1.084970 2.130117 3.386136 3.873927 3.406044 39 H 2.148365 1.084539 2.156489 3.408058 3.873818 40 H 3.873739 3.408041 2.156646 1.084677 2.148170 41 H 3.393713 3.873466 3.397384 2.147885 1.084252 42 H 8.325368 9.473788 9.585147 8.566750 7.282188 43 H 7.743741 8.993354 9.354254 8.544929 7.221130 31 32 33 34 35 31 C 0.000000 32 H 15.324239 0.000000 33 H 12.876695 4.161527 0.000000 34 H 11.988761 5.183914 3.802273 0.000000 35 H 13.258795 6.126366 7.319847 4.266848 0.000000 36 H 8.625246 6.781255 5.438960 4.511789 5.822678 37 H 6.601302 10.716999 7.270171 6.977762 10.044428 38 H 4.578643 12.508206 9.280282 8.870790 11.424067 39 H 2.670256 14.640353 11.621889 11.047634 13.124922 40 H 2.673898 13.298168 11.389251 10.282861 11.027867 41 H 4.597789 10.878250 8.956951 7.865376 8.909110 42 H 10.907024 4.577501 3.835107 4.519616 6.146969 43 H 10.728093 5.130602 2.771932 4.495628 7.246024 36 37 38 39 40 36 H 0.000000 37 H 5.544775 0.000000 38 H 6.610847 2.221475 0.000000 39 H 8.325261 4.668507 2.454228 0.000000 40 H 6.536458 6.327624 4.958547 4.301901 0.000000 41 H 4.104549 4.792220 4.298576 4.957998 2.482426 42 H 2.682433 7.105640 8.494979 10.406194 8.904890 43 H 3.327192 6.091255 7.700582 9.814508 9.077571 41 42 43 41 H 0.000000 42 H 6.542383 0.000000 43 H 6.707322 1.783601 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): 0.3178145 0.0584262 0.0553460 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 2805.2878698453 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 : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.92D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-102033.chk" B after Tr= 0.001453 -0.000989 0.000685 Rot= 1.000000 0.000020 -0.000000 -0.000051 Ang= 0.01 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37065675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2149. Iteration 1 A*A^-1 deviation from orthogonality is 2.88D-15 for 942 571. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2149. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2008 755. Error on total polarization charges = 0.00580 SCF Done: E(RPBE1PBE) = -1753.08832264 A.U. after 9 cycles NFock= 9 Conv=0.76D-08 -V/T= 2.0069 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 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 0.000002919 0.000037476 0.000022592 2 9 -0.000008675 -0.000021312 -0.000028941 3 9 -0.000021303 -0.000024606 -0.000020876 4 8 -0.000037134 0.000046226 0.000032781 5 1 0.000041508 0.000003827 -0.000003869 6 7 -0.000079583 0.000031320 -0.000060408 7 7 -0.000086231 -0.000061047 -0.000032902 8 7 0.000038531 -0.000024096 0.000007524 9 7 0.000009623 0.000009831 -0.000007524 10 7 0.000028676 0.000002379 0.000018006 11 6 0.000129901 0.000047353 -0.000055298 12 6 0.000006003 0.000022052 0.000095674 13 6 -0.000026636 -0.000014692 0.000034184 14 6 -0.000014010 -0.000041217 0.000036680 15 6 0.000005077 0.000012889 0.000006938 16 6 0.000004595 0.000014225 -0.000014123 17 6 0.000006427 0.000021915 0.000023877 18 6 -0.000001462 -0.000016009 -0.000008221 19 6 -0.000010343 0.000016068 0.000009699 20 6 0.000041795 -0.000000786 0.000018395 21 6 0.000011964 -0.000037575 -0.000062814 22 6 -0.000016505 -0.000035226 0.000008328 23 6 0.000004502 0.000001710 -0.000050489 24 6 -0.000011170 0.000004215 0.000043381 25 6 -0.000001267 0.000024842 -0.000002549 26 6 0.000005577 -0.000012382 -0.000035792 27 6 -0.000005769 0.000024687 0.000036425 28 6 0.000034545 -0.000023789 -0.000016241 29 6 -0.000007986 0.000020002 0.000033522 30 6 0.000015951 -0.000045387 -0.000025475 31 6 -0.000058088 0.000003959 -0.000013577 32 1 -0.000000438 0.000001313 -0.000013179 33 1 0.000000961 0.000005169 0.000014862 34 1 -0.000014225 0.000003093 0.000010727 35 1 -0.000006744 -0.000005398 0.000005927 36 1 0.000002854 0.000008133 0.000005206 37 1 0.000005809 -0.000008874 -0.000006234 38 1 -0.000003627 0.000002975 0.000000922 39 1 0.000002163 0.000002744 -0.000002525 40 1 0.000002687 -0.000006476 -0.000000379 41 1 -0.000001183 0.000003170 -0.000002030 42 1 0.000007438 0.000001509 -0.000008624 43 1 0.000002875 0.000005790 0.000006420 ------------------------------------------------------------------- Cartesian Forces: Max 0.000129901 RMS 0.000028799 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000092717 RMS 0.000017562 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= -2.42D-07 DEPred=-3.74D-07 R= 6.47D-01 Trust test= 6.47D-01 RLast= 7.23D-03 DXMaxT set to 9.62D-02 ITU= 0 1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00232 0.00417 0.00927 0.01150 0.01199 Eigenvalues --- 0.01305 0.01474 0.01566 0.01698 0.01732 Eigenvalues --- 0.01795 0.01816 0.01884 0.01992 0.02047 Eigenvalues --- 0.02054 0.02078 0.02079 0.02140 0.02147 Eigenvalues --- 0.02180 0.02181 0.02183 0.02211 0.02213 Eigenvalues --- 0.02215 0.02265 0.02283 0.02298 0.02329 Eigenvalues --- 0.02337 0.02475 0.02510 0.02525 0.03168 Eigenvalues --- 0.04437 0.05041 0.05521 0.06811 0.07382 Eigenvalues --- 0.07946 0.08255 0.09453 0.12533 0.13272 Eigenvalues --- 0.15765 0.15969 0.15991 0.15999 0.16000 Eigenvalues --- 0.16000 0.16001 0.16007 0.16017 0.16059 Eigenvalues --- 0.16396 0.17242 0.20090 0.22039 0.22241 Eigenvalues --- 0.22964 0.23215 0.23497 0.23685 0.23745 Eigenvalues --- 0.23785 0.23972 0.24805 0.24927 0.24956 Eigenvalues --- 0.24998 0.25024 0.25377 0.25520 0.25879 Eigenvalues --- 0.26997 0.27951 0.28800 0.33096 0.34270 Eigenvalues --- 0.34397 0.34669 0.34947 0.35119 0.35294 Eigenvalues --- 0.35363 0.35376 0.35440 0.35518 0.35624 Eigenvalues --- 0.35795 0.35827 0.35905 0.36291 0.38293 Eigenvalues --- 0.40405 0.41097 0.41703 0.42381 0.42605 Eigenvalues --- 0.43771 0.44138 0.44502 0.45522 0.45937 Eigenvalues --- 0.46562 0.46713 0.46863 0.47072 0.48507 Eigenvalues --- 0.49237 0.49784 0.51642 0.52366 0.52964 Eigenvalues --- 0.53556 0.54109 0.54639 0.56091 0.57539 Eigenvalues --- 0.60235 0.68765 1.26738 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 9 8 7 6 5 4 RFO step: Lambda=-4.72922658D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.92979 0.48063 -0.25891 -0.06329 -0.07274 RFO-DIIS coefs: -0.01547 Iteration 1 RMS(Cart)= 0.00107930 RMS(Int)= 0.00000032 Iteration 2 RMS(Cart)= 0.00000054 RMS(Int)= 0.00000006 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34990 -0.00004 0.00015 -0.00019 -0.00005 3.34986 R2 3.19920 -0.00004 0.00012 -0.00018 -0.00006 3.19914 R3 2.53517 0.00003 -0.00011 0.00012 0.00001 2.53517 R4 2.57485 -0.00004 0.00004 -0.00003 0.00001 2.57486 R5 1.82580 -0.00004 0.00011 -0.00019 -0.00008 1.82572 R6 2.66187 -0.00005 0.00020 -0.00015 0.00005 2.66191 R7 2.56727 0.00000 -0.00001 0.00002 0.00001 2.56729 R8 2.49060 0.00009 -0.00009 0.00013 0.00004 2.49064 R9 2.55150 0.00004 0.00004 -0.00001 0.00002 2.55152 R10 2.49367 0.00001 -0.00002 0.00002 0.00000 2.49367 R11 2.54662 -0.00006 0.00007 -0.00010 -0.00003 2.54659 R12 2.71940 0.00004 -0.00009 0.00012 0.00003 2.71944 R13 2.52874 0.00000 -0.00004 0.00004 0.00000 2.52874 R14 2.53689 0.00002 -0.00003 0.00004 0.00000 2.53690 R15 2.19544 0.00001 -0.00001 0.00002 0.00001 2.19544 R16 2.04364 0.00001 0.00000 -0.00000 0.00000 2.04364 R17 2.04156 0.00000 0.00002 -0.00003 -0.00001 2.04155 R18 2.92180 0.00000 -0.00008 0.00005 -0.00004 2.92176 R19 2.05654 0.00000 0.00000 -0.00001 -0.00001 2.05654 R20 2.06608 0.00000 0.00002 -0.00003 -0.00001 2.06607 R21 2.96311 -0.00000 -0.00018 0.00009 -0.00009 2.96302 R22 2.78684 -0.00006 0.00018 -0.00023 -0.00005 2.78679 R23 2.64199 0.00000 0.00001 0.00001 0.00002 2.64201 R24 2.63672 -0.00002 0.00009 -0.00008 0.00002 2.63674 R25 2.62115 -0.00001 0.00001 -0.00002 -0.00001 2.62115 R26 2.04755 -0.00000 0.00005 -0.00005 -0.00000 2.04755 R27 2.64239 -0.00001 0.00005 -0.00003 0.00002 2.64241 R28 2.59760 0.00002 -0.00008 0.00011 0.00004 2.59764 R29 2.05770 -0.00000 0.00001 -0.00001 -0.00000 2.05770 R30 2.57800 0.00001 -0.00005 0.00006 0.00001 2.57801 R31 2.61842 -0.00000 -0.00002 -0.00000 -0.00003 2.61840 R32 2.05036 0.00001 -0.00001 0.00003 0.00001 2.05038 R33 2.63968 0.00002 -0.00004 0.00007 0.00003 2.63970 R34 2.04346 0.00000 0.00000 -0.00001 -0.00000 2.04345 R35 2.78015 -0.00001 0.00001 -0.00001 0.00000 2.78016 R36 2.64715 -0.00000 -0.00001 0.00001 0.00000 2.64716 R37 2.64803 -0.00003 0.00005 -0.00006 -0.00001 2.64802 R38 2.61783 0.00003 -0.00005 0.00007 0.00002 2.61785 R39 2.05030 -0.00000 0.00002 -0.00004 -0.00002 2.05028 R40 2.64723 -0.00002 0.00003 -0.00004 -0.00001 2.64722 R41 2.04948 -0.00000 0.00002 -0.00003 -0.00001 2.04947 R42 2.64768 -0.00001 0.00001 -0.00001 0.00000 2.64768 R43 2.70201 0.00001 -0.00003 0.00002 -0.00001 2.70200 R44 2.61712 0.00003 -0.00005 0.00006 0.00001 2.61713 R45 2.04974 -0.00001 0.00003 -0.00004 -0.00001 2.04973 R46 2.04894 0.00000 0.00000 -0.00000 -0.00000 2.04894 A1 1.55429 0.00000 -0.00005 0.00004 -0.00001 1.55428 A2 1.89875 0.00001 -0.00015 0.00019 0.00004 1.89879 A3 1.78660 0.00003 0.00006 -0.00003 0.00004 1.78664 A4 1.78431 0.00006 0.00001 0.00006 0.00008 1.78438 A5 1.91569 -0.00002 -0.00003 -0.00001 -0.00004 1.91565 A6 2.10908 0.00004 -0.00008 0.00011 0.00003 2.10911 A7 2.25750 -0.00001 0.00010 -0.00010 0.00001 2.25750 A8 1.95911 -0.00001 0.00000 -0.00001 -0.00001 1.95910 A9 2.01232 -0.00006 -0.00002 -0.00005 -0.00008 2.01225 A10 2.15045 0.00003 0.00002 0.00001 0.00003 2.15048 A11 2.12039 0.00004 0.00001 0.00004 0.00005 2.12043 A12 1.92583 -0.00000 -0.00002 0.00003 0.00001 1.92584 A13 2.21588 0.00002 -0.00003 0.00008 0.00004 2.21592 A14 2.14148 -0.00001 0.00005 -0.00011 -0.00005 2.14143 A15 1.95987 0.00001 -0.00009 0.00009 -0.00001 1.95986 A16 1.87677 -0.00001 0.00010 -0.00014 -0.00005 1.87673 A17 1.91117 0.00000 -0.00001 0.00006 0.00005 1.91122 A18 1.91969 0.00000 0.00004 -0.00001 0.00003 1.91972 A19 1.88198 -0.00000 -0.00007 0.00007 0.00001 1.88199 A20 1.91434 -0.00000 0.00003 -0.00007 -0.00004 1.91430 A21 1.83786 0.00001 -0.00011 0.00016 0.00004 1.83790 A22 1.94769 0.00001 -0.00015 0.00027 0.00013 1.94782 A23 1.95704 -0.00002 -0.00006 -0.00011 -0.00018 1.95687 A24 1.92952 -0.00001 0.00022 -0.00011 0.00011 1.92963 A25 1.95164 0.00001 0.00021 -0.00015 0.00006 1.95170 A26 1.84242 -0.00000 -0.00010 -0.00005 -0.00015 1.84227 A27 2.09242 0.00001 0.00002 0.00010 0.00012 2.09254 A28 2.11946 -0.00001 0.00003 -0.00006 -0.00004 2.11943 A29 2.06949 -0.00000 -0.00004 -0.00003 -0.00007 2.06942 A30 2.08145 0.00001 0.00001 0.00002 0.00002 2.08147 A31 2.13331 -0.00000 0.00009 -0.00001 0.00007 2.13338 A32 2.06608 -0.00001 -0.00012 0.00003 -0.00009 2.06599 A33 2.06820 -0.00000 0.00001 -0.00003 -0.00002 2.06819 A34 2.09059 0.00001 -0.00002 0.00005 0.00003 2.09062 A35 2.12242 -0.00001 0.00001 -0.00002 -0.00002 2.12240 A36 2.05271 0.00000 -0.00001 0.00006 0.00005 2.05276 A37 2.07511 -0.00001 0.00001 -0.00007 -0.00006 2.07505 A38 2.15285 0.00000 -0.00001 0.00001 0.00000 2.15285 A39 2.12611 -0.00001 0.00004 -0.00015 -0.00012 2.12600 A40 2.06518 -0.00001 0.00001 -0.00009 -0.00008 2.06509 A41 2.10839 0.00001 -0.00003 0.00001 -0.00002 2.10837 A42 2.10866 -0.00000 0.00002 0.00009 0.00011 2.10877 A43 2.23087 -0.00003 0.00001 -0.00008 -0.00007 2.23080 A44 2.04375 0.00002 -0.00001 0.00003 0.00002 2.04377 A45 2.00846 0.00001 0.00000 0.00005 0.00005 2.00852 A46 1.96567 0.00001 0.00001 0.00002 0.00003 1.96569 A47 2.18996 -0.00004 0.00003 -0.00009 -0.00006 2.18989 A48 2.12637 0.00002 -0.00004 0.00008 0.00004 2.12641 A49 1.94544 0.00001 -0.00001 0.00005 0.00003 1.94547 A50 2.10136 -0.00002 0.00008 -0.00011 -0.00003 2.10132 A51 2.23634 0.00001 -0.00007 0.00007 0.00000 2.23634 A52 2.00020 -0.00002 0.00006 -0.00009 -0.00004 2.00016 A53 2.09304 0.00000 -0.00004 0.00006 0.00002 2.09306 A54 2.18988 0.00002 -0.00002 0.00004 0.00002 2.18990 A55 2.12408 0.00000 0.00002 -0.00002 0.00001 2.12408 A56 2.08061 -0.00000 0.00000 -0.00001 -0.00001 2.08060 A57 2.07850 0.00000 -0.00002 0.00002 0.00000 2.07850 A58 2.10642 -0.00000 0.00002 -0.00002 -0.00000 2.10642 A59 2.10593 0.00000 -0.00001 0.00003 0.00002 2.10595 A60 2.07081 -0.00000 -0.00000 -0.00002 -0.00002 2.07079 A61 2.09037 -0.00000 0.00003 -0.00003 -0.00001 2.09036 A62 2.10125 0.00000 -0.00000 -0.00000 -0.00000 2.10124 A63 2.09157 0.00000 -0.00002 0.00003 0.00001 2.09158 A64 2.09427 0.00000 -0.00005 0.00006 0.00001 2.09428 A65 2.09288 0.00000 0.00002 -0.00002 -0.00001 2.09287 A66 2.09603 -0.00000 0.00003 -0.00004 -0.00001 2.09603 A67 2.09060 -0.00000 0.00004 -0.00005 -0.00001 2.09059 A68 2.09129 0.00000 -0.00004 0.00005 0.00001 2.09130 A69 2.10130 0.00000 -0.00000 0.00000 0.00000 2.10130 A70 2.10620 0.00000 -0.00001 0.00001 0.00001 2.10621 A71 2.07557 -0.00000 -0.00003 0.00003 0.00000 2.07558 A72 2.10141 -0.00000 0.00003 -0.00005 -0.00001 2.10140 A73 3.14051 -0.00001 -0.00007 -0.00002 -0.00010 3.14041 A74 3.14052 0.00006 0.00032 0.00097 0.00129 3.14181 D1 -0.00471 0.00001 -0.00010 0.00030 0.00019 -0.00452 D2 3.08506 0.00001 -0.00021 0.00048 0.00026 3.08533 D3 -0.00199 -0.00001 0.00013 -0.00032 -0.00019 -0.00217 D4 3.12946 -0.00000 0.00002 0.00000 0.00002 3.12948 D5 -2.88367 0.00001 0.00132 -0.00030 0.00101 -2.88265 D6 -0.78955 0.00000 0.00144 -0.00020 0.00124 -0.78831 D7 1.27333 -0.00000 0.00117 -0.00016 0.00101 1.27434 D8 0.00362 -0.00005 -0.00055 -0.00019 -0.00074 0.00288 D9 3.13741 0.00000 0.00002 0.00002 0.00004 3.13745 D10 -0.00618 0.00003 0.00028 0.00014 0.00042 -0.00576 D11 3.13477 0.00002 0.00010 0.00016 0.00026 3.13503 D12 -0.00430 -0.00003 -0.00036 -0.00005 -0.00041 -0.00471 D13 -3.10396 -0.00002 -0.00025 -0.00005 -0.00030 -3.10426 D14 0.00039 0.00005 0.00057 0.00015 0.00072 0.00111 D15 -3.13355 -0.00000 0.00001 -0.00005 -0.00004 -3.13358 D16 0.00698 -0.00000 0.00005 -0.00006 -0.00002 0.00696 D17 -3.13401 0.00001 0.00021 -0.00008 0.00014 -3.13387 D18 3.10201 -0.00001 -0.00008 -0.00005 -0.00013 3.10188 D19 -0.03897 0.00000 0.00009 -0.00007 0.00002 -0.03896 D20 1.78446 -0.00001 0.00010 -0.00017 -0.00007 1.78438 D21 -0.32966 -0.00001 0.00004 -0.00011 -0.00008 -0.32974 D22 -2.40866 -0.00000 -0.00005 0.00002 -0.00004 -2.40869 D23 -1.30610 0.00000 0.00024 -0.00018 0.00006 -1.30604 D24 2.86297 -0.00000 0.00017 -0.00012 0.00005 2.86303 D25 0.78397 0.00001 0.00008 0.00001 0.00010 0.78407 D26 0.01036 -0.00001 0.00004 -0.00019 -0.00015 0.01021 D27 -3.08157 -0.00001 0.00014 -0.00036 -0.00021 -3.08178 D28 -0.01216 0.00000 0.00006 -0.00006 0.00001 -0.01215 D29 3.14109 0.00000 -0.00001 0.00003 0.00002 3.14111 D30 1.14420 0.00001 -0.00013 0.00024 0.00012 1.14432 D31 -0.96188 -0.00000 -0.00000 -0.00012 -0.00012 -0.96200 D32 -3.00929 -0.00000 -0.00016 0.00012 -0.00004 -3.00933 D33 -3.04970 0.00001 -0.00003 0.00011 0.00008 -3.04962 D34 1.12740 -0.00001 0.00009 -0.00025 -0.00016 1.12724 D35 -0.92001 -0.00001 -0.00007 -0.00001 -0.00008 -0.92009 D36 -0.96279 0.00000 -0.00001 0.00006 0.00005 -0.96274 D37 -3.06887 -0.00001 0.00011 -0.00030 -0.00018 -3.06906 D38 1.16690 -0.00001 -0.00004 -0.00006 -0.00010 1.16680 D39 -0.05497 -0.00001 -0.00028 0.00043 0.00015 -0.05482 D40 -3.13112 -0.00001 -0.00022 0.00028 0.00006 -3.13105 D41 1.98430 0.00001 -0.00037 0.00073 0.00035 1.98465 D42 -1.09185 0.00000 -0.00031 0.00058 0.00026 -1.09158 D43 -2.18533 0.00001 -0.00006 0.00045 0.00039 -2.18493 D44 1.02172 0.00001 0.00001 0.00030 0.00030 1.02202 D45 0.09946 -0.00001 -0.00024 -0.00050 -0.00073 0.09872 D46 -3.02662 -0.00000 -0.00019 -0.00036 -0.00055 -3.02717 D47 -1.96029 -0.00001 -0.00019 -0.00052 -0.00071 -1.96100 D48 1.19682 -0.00001 -0.00014 -0.00039 -0.00053 1.19629 D49 2.22378 -0.00001 -0.00052 -0.00026 -0.00078 2.22300 D50 -0.90229 -0.00000 -0.00047 -0.00013 -0.00060 -0.90289 D51 -3.10269 -0.00000 0.00006 -0.00020 -0.00014 -3.10283 D52 -0.03595 0.00000 -0.00042 0.00033 -0.00010 -0.03605 D53 -0.02468 -0.00000 0.00000 -0.00005 -0.00005 -0.02473 D54 3.04206 0.00001 -0.00048 0.00047 -0.00001 3.04205 D55 0.06304 0.00000 -0.00003 0.00022 0.00019 0.06323 D56 -3.12514 0.00001 -0.00015 0.00047 0.00032 -3.12482 D57 -3.01394 0.00000 0.00003 0.00007 0.00009 -3.01384 D58 0.08107 0.00001 -0.00009 0.00031 0.00022 0.08129 D59 -3.14045 -0.00001 0.00001 -0.00009 -0.00007 -3.14052 D60 -0.06642 -0.00000 0.00009 -0.00022 -0.00014 -0.06656 D61 0.07311 -0.00001 0.00047 -0.00059 -0.00012 0.07299 D62 -3.13605 -0.00001 0.00055 -0.00073 -0.00018 -3.13623 D63 -3.10984 0.00001 -0.00001 0.00011 0.00010 -3.10975 D64 0.10541 0.00001 0.00006 0.00013 0.00019 0.10559 D65 0.10017 0.00000 -0.00009 0.00025 0.00016 0.10033 D66 -2.96777 0.00001 -0.00002 0.00027 0.00025 -2.96751 D67 -0.04311 0.00000 -0.00000 0.00001 0.00001 -0.04310 D68 3.02128 -0.00000 -0.00008 -0.00002 -0.00009 3.02119 D69 3.04686 -0.00000 -0.00003 -0.00004 -0.00007 3.04679 D70 -0.04699 -0.00001 0.00009 -0.00029 -0.00020 -0.04719 D71 0.08303 -0.00000 0.00014 -0.00010 0.00003 0.08306 D72 -3.11487 -0.00000 0.00002 0.00009 0.00011 -3.11476 D73 -3.07382 -0.00001 0.00009 -0.00023 -0.00014 -3.07396 D74 0.01147 -0.00000 -0.00003 -0.00004 -0.00007 0.01140 D75 0.00846 0.00000 -0.00014 0.00029 0.00015 0.00860 D76 3.13764 0.00000 -0.00006 0.00019 0.00013 3.13778 D77 -3.12201 -0.00000 -0.00001 -0.00006 -0.00008 -3.12209 D78 0.00717 -0.00000 0.00007 -0.00016 -0.00009 0.00708 D79 -3.05566 -0.00001 -0.00036 -0.00037 -0.00072 -3.05638 D80 0.08529 -0.00001 -0.00032 -0.00040 -0.00072 0.08457 D81 0.09895 -0.00001 -0.00044 -0.00027 -0.00071 0.09824 D82 -3.04328 -0.00001 -0.00040 -0.00030 -0.00071 -3.04399 D83 -3.13849 -0.00000 0.00002 -0.00005 -0.00003 -3.13852 D84 0.01095 -0.00000 0.00000 -0.00009 -0.00009 0.01086 D85 0.00374 -0.00000 -0.00002 -0.00001 -0.00003 0.00371 D86 -3.13001 -0.00000 -0.00003 -0.00006 -0.00009 -3.13010 D87 3.13883 0.00000 -0.00002 0.00004 0.00002 3.13885 D88 -0.00185 0.00000 -0.00003 0.00007 0.00003 -0.00182 D89 -0.00338 0.00000 0.00002 0.00000 0.00002 -0.00336 D90 3.13912 0.00000 0.00000 0.00003 0.00003 3.13915 D91 -0.00142 0.00000 0.00001 0.00002 0.00003 -0.00139 D92 -3.14024 -0.00000 -0.00000 -0.00001 -0.00002 -3.14025 D93 3.13248 0.00000 0.00003 0.00006 0.00009 3.13257 D94 -0.00634 0.00000 0.00001 0.00003 0.00004 -0.00629 D95 -0.00130 -0.00000 -0.00001 -0.00001 -0.00002 -0.00132 D96 -3.14154 -0.00000 -0.00003 -0.00002 -0.00006 3.14159 D97 3.13753 0.00000 0.00001 0.00002 0.00003 3.13756 D98 -0.00271 -0.00000 -0.00002 0.00001 -0.00001 -0.00272 D99 0.00165 0.00000 0.00001 0.00000 0.00001 0.00166 D100 -3.14077 0.00000 -0.00000 0.00001 0.00000 -3.14077 D101 -3.14130 0.00000 0.00004 0.00002 0.00005 -3.14125 D102 -0.00053 0.00000 0.00002 0.00002 0.00004 -0.00049 D103 0.00072 -0.00000 -0.00002 0.00000 -0.00002 0.00070 D104 3.14139 -0.00000 -0.00000 -0.00002 -0.00002 3.14136 D105 -3.14005 0.00000 -0.00000 -0.00000 -0.00001 -3.14005 D106 0.00062 -0.00000 0.00001 -0.00003 -0.00001 0.00061 Item Value Threshold Converged? Maximum Force 0.000093 0.000002 NO RMS Force 0.000018 0.000001 NO Maximum Displacement 0.005406 0.000006 NO RMS Displacement 0.001079 0.000004 NO Predicted change in Energy=-2.143124D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.188691 5.345466 7.723629 2 9 0 -0.331860 7.417269 1.478830 3 9 0 2.979453 10.160620 4.813991 4 8 0 2.739868 5.924875 5.047529 5 1 0 1.790765 5.747958 5.011360 6 7 0 5.127632 6.099167 1.597395 7 7 0 4.906137 8.154917 2.515937 8 7 0 4.748560 7.195454 3.452770 9 7 0 1.893082 7.714707 8.751962 10 7 0 -0.117219 9.171198 15.935606 11 6 0 5.131213 7.446784 1.425426 12 6 0 4.878772 5.979722 2.886151 13 6 0 4.432941 7.538411 4.814265 14 6 0 2.938794 7.316054 5.143804 15 6 0 2.029837 8.100319 4.135223 16 6 0 1.212088 7.399322 3.243847 17 6 0 0.448298 8.105207 2.326100 18 6 0 0.415291 9.503113 2.321257 19 6 0 1.260705 10.163390 3.180831 20 6 0 2.071113 9.492356 4.049197 21 6 0 2.588496 7.836038 6.478596 22 6 0 2.216775 7.113668 7.601041 23 6 0 1.741736 5.493333 9.349763 24 6 0 1.635754 6.832980 9.731025 25 6 0 1.262411 7.312332 11.070895 26 6 0 1.084241 6.430806 12.144882 27 6 0 0.729033 6.904782 13.397178 28 6 0 0.547132 8.279668 13.594605 29 6 0 0.726050 9.170165 12.527801 30 6 0 1.080775 8.686002 11.279694 31 6 0 0.180489 8.772238 14.885878 32 1 0 5.310828 7.921636 0.470550 33 1 0 4.783967 5.061285 3.447061 34 1 0 1.202974 6.316854 3.197040 35 1 0 -0.318473 10.009871 1.696386 36 1 0 2.606476 8.912929 6.609871 37 1 0 1.567544 4.612021 9.951644 38 1 0 1.228708 5.363447 12.014438 39 1 0 0.593553 6.218090 14.225618 40 1 0 0.585237 10.234257 12.683966 41 1 0 1.221616 9.366082 10.447076 42 1 0 4.693756 8.585217 4.957481 43 1 0 5.021764 6.915987 5.493395 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.045783 0.000000 3 F 5.681286 5.441880 0.000000 4 O 2.793031 4.939470 4.248938 0.000000 5 H 2.770695 4.446448 4.574223 0.966129 0.000000 6 N 6.836387 5.617607 5.608615 4.199431 4.786772 7 N 6.511343 5.390392 3.607771 4.009336 4.661130 8 N 5.311838 5.454935 3.711451 2.862250 3.643213 9 N 2.599645 7.611655 4.761335 4.200401 4.227372 10 N 9.348263 14.564365 11.587004 11.715450 11.605953 11 C 7.262324 5.463414 4.845343 4.599389 5.186861 12 C 5.571356 5.585497 4.980350 3.041295 3.755798 13 C 4.279026 5.817485 2.998101 2.350406 3.197759 14 C 3.331872 4.913192 2.863910 1.408624 1.947932 15 C 4.526711 3.619474 2.367981 2.463535 2.521582 16 C 5.023995 2.345076 3.635065 2.785924 2.487161 17 C 6.307017 1.341556 4.101349 4.172687 3.816996 18 C 7.043905 2.370372 3.636064 5.063596 4.819727 19 C 6.686596 3.601979 2.370930 4.861841 4.809141 20 C 5.541839 4.084979 1.362559 3.764416 3.876193 21 C 2.812988 5.805300 2.885730 2.392365 2.673805 22 C 1.772669 6.638462 4.199195 2.864834 2.958563 23 C 1.692911 8.363786 6.624858 4.437535 4.346146 24 C 2.558921 8.503624 6.087359 4.896821 4.845260 25 C 3.991334 9.724219 7.085889 6.355223 6.280478 26 C 4.684576 10.804773 8.440694 7.305442 7.200875 27 C 6.062279 11.976442 9.451771 8.644091 8.531557 28 C 6.765546 12.178192 9.303405 9.132669 9.034837 29 C 6.312504 11.237063 8.097018 8.398919 8.327185 30 C 5.003225 9.983094 6.898173 7.015433 6.959038 31 C 8.189839 13.485080 10.545365 10.557036 10.452051 32 H 8.306115 5.754211 5.414225 5.616550 6.142855 33 H 5.010514 5.966262 5.579246 2.735987 3.446420 34 H 4.733418 2.553208 4.532653 2.437212 1.990200 35 H 8.023105 2.601749 4.540759 6.104982 5.796709 36 H 3.760558 6.099049 2.218339 3.374488 3.638360 37 H 2.426482 9.125005 7.692588 5.210400 5.074109 38 H 4.396923 10.846778 8.827481 7.150988 7.036112 39 H 6.751429 12.836472 10.479254 9.430268 9.303596 40 H 7.146768 11.590149 8.226433 9.029306 8.969340 41 H 4.951540 9.308093 5.954236 6.580433 6.554522 42 H 4.941954 6.222695 2.332663 3.302001 4.059593 43 H 3.932783 6.710388 3.893619 2.527479 3.469295 6 7 8 9 10 6 N 0.000000 7 N 2.262496 0.000000 8 N 2.188141 1.350206 0.000000 9 N 8.016241 6.939763 6.041922 0.000000 10 N 15.573379 14.365043 13.542546 7.600488 0.000000 11 C 1.358550 1.319593 2.078393 8.014700 15.526268 12 C 1.317988 2.206644 1.347596 6.806780 14.332959 13 C 3.591974 2.426171 1.439063 4.689075 12.126590 14 C 4.341526 3.388188 2.479797 3.777730 11.368543 15 C 4.476775 3.301238 2.945501 4.634834 12.041831 16 C 4.442150 3.840153 3.548499 5.559007 12.883608 17 C 5.143090 4.462156 4.537542 6.597848 13.662899 18 C 5.858069 4.692891 5.038138 6.836390 13.628802 19 C 5.829092 4.214882 4.587781 6.118288 12.867299 20 C 5.183375 3.489555 3.577738 5.030680 12.090437 21 C 5.769753 4.601718 3.772512 2.380445 9.926661 22 C 6.748783 5.845952 4.860532 1.338150 8.896401 23 C 8.481188 7.987406 6.834672 2.305379 7.768895 24 C 8.881871 8.031216 7.016939 1.342469 6.858353 25 C 10.303345 9.336702 8.378707 2.436617 5.387409 26 C 11.300818 10.502193 9.463865 3.716791 4.829373 27 C 12.618699 11.722306 10.729974 4.856853 3.506623 28 C 13.025691 11.906023 11.031062 5.057860 2.591616 29 C 12.176976 10.896848 10.121080 4.211565 3.510589 30 C 10.808131 9.576998 8.771267 2.827134 4.831989 31 C 14.429253 13.256255 12.412473 6.455716 1.161778 32 H 2.150519 2.098047 3.120436 8.961339 16.437550 33 H 2.148621 3.233029 2.134471 6.598473 14.031278 34 H 4.243724 4.189964 3.661764 5.769524 13.121023 35 H 6.705480 5.604380 6.056456 7.742087 14.265317 36 H 6.276815 4.756398 4.183961 2.556017 9.718774 37 H 9.202136 8.887523 7.682991 3.342435 7.709237 38 H 11.147093 10.561123 9.436512 4.075974 5.629036 39 H 13.418049 12.627997 11.587647 5.821472 3.485700 40 H 12.674556 11.242004 10.572727 4.849664 3.492378 41 H 10.210120 8.828679 8.128423 2.459942 5.652825 42 H 4.202247 2.488253 2.049049 4.795795 12.000337 43 H 3.982112 3.227007 2.077713 4.587469 11.854742 11 12 13 14 15 11 C 0.000000 12 C 2.085598 0.000000 13 C 3.461245 2.519107 0.000000 14 C 4.318580 3.262866 1.546128 0.000000 15 C 4.169969 3.764777 2.559638 1.567964 0.000000 16 C 4.320701 3.948137 3.586008 2.568713 1.398092 17 C 4.813983 4.945750 4.731765 3.842498 2.402959 18 C 5.222157 5.714547 5.120220 4.372421 2.804471 19 C 5.044030 5.538983 4.429639 3.844030 2.399727 20 C 4.520260 4.644806 3.159345 2.585986 1.395303 21 C 5.670226 4.647250 2.502110 1.474707 2.423498 22 C 6.836896 5.531930 3.585794 2.569102 3.608368 23 C 8.837401 7.201101 5.656472 4.737653 5.837021 24 C 9.032053 7.622173 5.700563 4.793107 5.751040 25 C 10.393305 9.046765 7.017748 6.159601 7.022352 26 C 11.502911 10.016289 8.135019 7.296447 8.236266 27 C 12.766982 11.338331 9.369462 8.553968 9.428957 28 C 13.030596 11.778109 9.630335 8.835420 9.576560 29 C 12.068068 10.972030 8.712193 7.928264 8.560363 30 C 10.726058 9.602099 7.372636 6.555772 7.230990 31 C 14.403135 13.185805 11.001958 10.229210 10.929234 32 H 1.081449 3.129350 4.448079 5.275659 4.922058 33 H 3.146141 1.080340 2.851074 3.371585 4.158669 34 H 4.454933 3.704295 3.813176 2.793092 2.178219 35 H 6.028425 6.683487 6.197195 5.454460 3.887013 36 H 5.949988 5.256721 2.906798 2.193124 2.667720 37 H 9.666024 7.921870 6.570154 5.683964 6.797992 38 H 11.475933 9.850299 8.175578 7.344568 8.379398 39 H 13.636164 12.124497 10.249766 9.443782 10.364447 40 H 12.457553 11.512284 9.165402 8.420759 8.928694 41 H 10.017925 9.055926 6.736582 5.939360 6.488056 42 H 3.736685 3.333653 1.088273 2.173794 2.829788 43 H 4.103913 2.773943 1.093317 2.149658 3.492693 16 17 18 19 20 16 C 0.000000 17 C 1.387050 0.000000 18 C 2.431459 1.398303 0.000000 19 C 2.765214 2.372064 1.374612 0.000000 20 C 2.401521 2.743496 2.393248 1.364224 0.000000 21 C 3.542431 4.679329 4.978496 4.249100 2.985474 22 C 4.480639 5.651164 6.068847 5.454643 4.277262 23 C 6.418375 7.604388 8.199859 7.752196 6.648059 24 C 6.525620 7.606676 7.970182 7.357807 6.288481 25 C 7.827693 8.818326 9.059432 8.389377 7.396672 26 C 8.954485 9.980808 10.314562 9.711722 8.711323 27 C 10.176839 11.139506 11.380940 10.736617 9.791909 28 C 10.409388 11.270289 11.340308 10.606803 9.742072 29 C 9.463822 10.260896 10.216701 9.414786 8.590678 30 C 8.139265 8.994676 9.020207 8.234478 7.342416 31 C 11.768007 12.580329 12.588051 11.836819 11.023915 32 H 4.976310 5.207779 5.467400 5.364195 5.076379 33 H 4.273878 5.414798 6.331082 6.206105 5.230348 34 H 1.083517 2.127505 3.397011 3.847003 3.400537 35 H 3.398856 2.147609 1.088888 2.172774 3.393179 36 H 3.945306 4.864240 4.851991 3.890124 2.679440 37 H 7.272546 8.461913 9.136371 8.761036 7.675294 38 H 9.003795 10.099019 10.571483 10.053511 9.011249 39 H 11.062422 12.049101 12.350585 11.747246 10.791828 40 H 9.876520 10.575301 10.389860 9.527373 8.793036 41 H 7.466909 8.254578 8.166876 7.309961 6.455265 42 H 4.057696 5.017817 5.108568 4.175279 2.919955 43 H 4.450585 5.688813 6.162407 5.480798 4.174892 21 22 23 24 25 21 C 0.000000 22 C 1.385597 0.000000 23 C 3.801167 2.430880 0.000000 24 C 3.534422 2.225580 1.396871 0.000000 25 C 4.808533 3.604188 2.549668 1.471195 0.000000 26 C 6.028621 4.732381 3.020570 2.508509 1.400815 27 C 7.224377 5.987672 4.404466 3.777297 2.421194 28 C 7.416304 6.330093 5.216265 4.266762 2.795796 29 C 6.468500 5.542961 4.964941 3.756587 2.421115 30 C 5.103549 4.158753 3.788752 2.477916 1.401270 31 C 8.795304 7.743783 6.620973 5.696580 4.225633 32 H 6.596592 7.814722 9.872968 10.022362 11.363461 33 H 4.659350 5.297008 6.654602 7.248334 8.694332 34 H 3.872492 4.588891 6.230927 6.568611 7.936757 35 H 6.003795 7.048434 9.122377 8.858164 9.882173 36 H 1.085012 2.090843 4.466366 3.874286 4.926374 37 H 4.847545 3.493576 1.081348 2.232932 2.938965 38 H 6.213556 4.849498 2.716719 2.745758 2.165540 39 H 8.161734 6.879094 5.061378 4.654636 3.405438 40 H 6.947742 6.183536 5.910225 4.625163 3.405614 41 H 4.467463 3.763459 4.058670 2.664741 2.146789 42 H 2.703179 3.910153 6.129136 5.933669 7.125180 43 H 2.781709 3.514145 5.258717 5.424893 6.737829 26 27 28 29 30 26 C 0.000000 27 C 1.385305 0.000000 28 C 2.410078 1.400849 0.000000 29 C 2.789089 2.426475 1.401095 0.000000 30 C 2.415466 2.789302 2.410123 1.384924 0.000000 31 C 3.716468 2.450413 1.429839 2.452857 3.717864 32 H 12.505065 13.752256 13.966453 12.959796 11.632506 33 H 9.550689 10.901642 11.457810 10.761479 9.391610 34 H 8.949356 10.228054 10.601515 9.768927 8.423603 35 H 11.133211 12.151024 12.054480 10.914014 9.774984 36 H 6.254158 7.322908 7.309476 6.214827 4.917978 37 H 2.889958 4.222744 5.269160 5.302959 4.312539 38 H 1.084961 2.130108 3.386122 3.873926 3.406040 39 H 2.148367 1.084533 2.156487 3.408061 3.873815 40 H 3.873740 3.408043 2.156649 1.084670 2.148169 41 H 3.393710 3.873466 3.397377 2.147880 1.084250 42 H 8.326393 9.474775 9.585810 8.567065 7.282456 43 H 7.744790 8.994301 9.354762 8.545019 7.221192 31 32 33 34 35 31 C 0.000000 32 H 15.324673 0.000000 33 H 12.876712 4.161588 0.000000 34 H 11.987632 5.184934 3.802956 0.000000 35 H 13.256825 6.128004 7.320400 4.266748 0.000000 36 H 8.625399 6.781404 5.438749 4.511855 5.822451 37 H 6.601364 10.717129 7.270268 6.975961 10.042068 38 H 4.578623 12.508772 9.280685 8.868831 11.421262 39 H 2.670250 14.640923 11.622179 11.045844 13.122158 40 H 2.673900 13.298381 11.389003 10.282480 11.026965 41 H 4.597778 10.878379 8.956663 7.865186 8.908474 42 H 10.907686 4.577518 3.835050 4.519976 6.147098 43 H 10.728577 5.130678 2.771994 4.496150 7.246208 36 37 38 39 40 36 H 0.000000 37 H 5.544785 0.000000 38 H 6.611083 2.221390 0.000000 39 H 8.325480 4.668509 2.454211 0.000000 40 H 6.536509 6.327721 4.958540 4.301902 0.000000 41 H 4.104549 4.792308 4.298577 4.957993 2.482415 42 H 2.682261 7.106416 8.496293 10.407368 8.904932 43 H 3.326847 6.092280 7.702055 9.815693 9.077334 41 42 43 41 H 0.000000 42 H 6.542259 0.000000 43 H 6.706940 1.783570 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): 0.3177853 0.0584290 0.0553513 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 2805.3146865069 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 : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.92D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-102033.chk" B after Tr= 0.000727 -0.000576 0.000416 Rot= 1.000000 0.000011 -0.000009 -0.000033 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37044588. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1765. Iteration 1 A*A^-1 deviation from orthogonality is 1.86D-15 for 2571 1769. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1765. Iteration 1 A^-1*A deviation from orthogonality is 3.34D-15 for 2838 2592. Error on total polarization charges = 0.00580 SCF Done: E(RPBE1PBE) = -1753.08832283 A.U. after 8 cycles NFock= 8 Conv=0.57D-08 -V/T= 2.0069 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 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 -0.000008511 0.000032295 0.000023913 2 9 -0.000008566 -0.000016250 -0.000024748 3 9 -0.000023571 -0.000018679 -0.000020488 4 8 0.000002399 0.000064794 -0.000005102 5 1 0.000004534 -0.000001237 -0.000004147 6 7 0.000006559 0.000020119 -0.000034894 7 7 -0.000002915 -0.000028205 -0.000003650 8 7 0.000019868 -0.000015028 -0.000019630 9 7 0.000004252 0.000007527 -0.000006758 10 7 -0.000014336 -0.000001367 -0.000001897 11 6 0.000004466 0.000018277 -0.000034663 12 6 -0.000018802 0.000019373 0.000065259 13 6 -0.000026537 -0.000007777 0.000019889 14 6 -0.000009041 -0.000066758 0.000048371 15 6 -0.000005472 0.000017036 -0.000011487 16 6 0.000004492 0.000005823 -0.000009478 17 6 0.000009981 0.000024338 0.000027097 18 6 0.000002868 -0.000014499 -0.000004643 19 6 -0.000015072 0.000001454 -0.000002328 20 6 0.000042599 0.000005764 0.000031980 21 6 0.000011234 -0.000010959 -0.000054603 22 6 -0.000007840 -0.000031962 0.000014821 23 6 0.000013419 0.000003269 -0.000029587 24 6 -0.000017603 -0.000001275 0.000032886 25 6 -0.000000172 0.000020789 -0.000004252 26 6 0.000006852 -0.000003612 -0.000025945 27 6 -0.000007600 0.000022486 0.000021513 28 6 -0.000005017 -0.000019724 -0.000026669 29 6 -0.000009843 0.000009233 0.000027349 30 6 0.000017039 -0.000038515 -0.000019836 31 6 0.000026973 0.000009114 0.000020990 32 1 0.000001766 0.000001438 -0.000009662 33 1 -0.000000898 -0.000001521 0.000009620 34 1 -0.000010048 -0.000001613 0.000010105 35 1 -0.000006046 -0.000001976 0.000004420 36 1 0.000002683 0.000006307 0.000006461 37 1 0.000005494 -0.000009553 -0.000002725 38 1 -0.000001578 -0.000001873 -0.000000572 39 1 0.000000440 0.000000547 0.000000598 40 1 0.000000550 -0.000002575 0.000000520 41 1 -0.000000000 0.000003599 -0.000003267 42 1 0.000004416 0.000002573 -0.000005399 43 1 0.000006585 -0.000001197 0.000000639 ------------------------------------------------------------------- Cartesian Forces: Max 0.000066758 RMS 0.000019187 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000063106 RMS 0.000010596 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= -1.89D-07 DEPred=-2.14D-07 R= 8.81D-01 Trust test= 8.81D-01 RLast= 3.63D-03 DXMaxT set to 9.62D-02 ITU= 0 0 1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00234 0.00331 0.00925 0.01149 0.01198 Eigenvalues --- 0.01331 0.01482 0.01567 0.01711 0.01745 Eigenvalues --- 0.01795 0.01849 0.01980 0.02036 0.02049 Eigenvalues --- 0.02072 0.02079 0.02133 0.02144 0.02147 Eigenvalues --- 0.02172 0.02181 0.02186 0.02201 0.02212 Eigenvalues --- 0.02215 0.02269 0.02289 0.02303 0.02336 Eigenvalues --- 0.02360 0.02471 0.02511 0.02524 0.03253 Eigenvalues --- 0.04459 0.05495 0.06552 0.07224 0.07366 Eigenvalues --- 0.08118 0.08257 0.09455 0.12694 0.13510 Eigenvalues --- 0.15711 0.15881 0.15978 0.15999 0.16000 Eigenvalues --- 0.16000 0.16001 0.16008 0.16018 0.16058 Eigenvalues --- 0.16467 0.17353 0.20047 0.22033 0.22326 Eigenvalues --- 0.22932 0.23138 0.23530 0.23685 0.23748 Eigenvalues --- 0.23920 0.24089 0.24805 0.24905 0.24947 Eigenvalues --- 0.24997 0.25110 0.25382 0.25632 0.25875 Eigenvalues --- 0.27525 0.27872 0.29007 0.33067 0.34233 Eigenvalues --- 0.34373 0.34597 0.34945 0.35135 0.35305 Eigenvalues --- 0.35360 0.35378 0.35450 0.35517 0.35659 Eigenvalues --- 0.35806 0.35838 0.35983 0.36420 0.38315 Eigenvalues --- 0.40159 0.41086 0.41706 0.42443 0.42702 Eigenvalues --- 0.43777 0.44341 0.44673 0.45518 0.46080 Eigenvalues --- 0.46509 0.46729 0.46768 0.47209 0.48427 Eigenvalues --- 0.49172 0.50188 0.51642 0.52305 0.52736 Eigenvalues --- 0.53506 0.54147 0.54972 0.56298 0.57624 Eigenvalues --- 0.60104 0.66825 1.26732 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 10 9 8 7 6 5 4 RFO step: Lambda=-1.75359692D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.45813 -0.26917 -0.02839 -0.11222 -0.01668 RFO-DIIS coefs: -0.02621 -0.00546 Iteration 1 RMS(Cart)= 0.00138825 RMS(Int)= 0.00000053 Iteration 2 RMS(Cart)= 0.00000091 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34986 -0.00003 0.00007 -0.00015 -0.00009 3.34977 R2 3.19914 -0.00003 0.00003 -0.00012 -0.00009 3.19905 R3 2.53517 0.00003 -0.00006 0.00009 0.00003 2.53520 R4 2.57486 -0.00004 0.00000 -0.00004 -0.00004 2.57483 R5 1.82572 -0.00000 -0.00004 -0.00004 -0.00007 1.82565 R6 2.66191 -0.00006 0.00020 -0.00021 -0.00002 2.66190 R7 2.56729 -0.00000 0.00002 0.00000 0.00002 2.56731 R8 2.49064 0.00006 -0.00004 0.00011 0.00006 2.49070 R9 2.55152 0.00001 0.00002 0.00000 0.00002 2.55154 R10 2.49367 0.00001 -0.00002 0.00002 0.00000 2.49367 R11 2.54659 -0.00004 0.00003 -0.00009 -0.00005 2.54653 R12 2.71944 0.00002 -0.00003 0.00008 0.00005 2.71949 R13 2.52874 0.00000 -0.00003 0.00003 -0.00000 2.52874 R14 2.53690 0.00001 0.00001 0.00002 0.00002 2.53692 R15 2.19544 0.00000 0.00000 0.00000 0.00001 2.19545 R16 2.04364 0.00001 -0.00001 0.00002 0.00001 2.04365 R17 2.04155 0.00001 -0.00001 0.00001 0.00000 2.04155 R18 2.92176 0.00000 -0.00008 0.00004 -0.00004 2.92172 R19 2.05654 0.00000 -0.00001 0.00000 -0.00001 2.05653 R20 2.06607 0.00001 -0.00001 0.00001 -0.00000 2.06606 R21 2.96302 0.00000 -0.00013 0.00007 -0.00006 2.96296 R22 2.78679 -0.00003 0.00005 -0.00011 -0.00006 2.78673 R23 2.64201 -0.00000 0.00002 -0.00001 0.00001 2.64202 R24 2.63674 -0.00001 0.00008 -0.00005 0.00003 2.63677 R25 2.62115 -0.00001 0.00000 -0.00002 -0.00002 2.62112 R26 2.04755 0.00000 0.00002 -0.00001 0.00001 2.04756 R27 2.64241 -0.00001 0.00006 -0.00005 0.00001 2.64242 R28 2.59764 0.00000 -0.00002 0.00005 0.00003 2.59767 R29 2.05770 0.00000 0.00000 -0.00000 -0.00000 2.05770 R30 2.57801 0.00001 -0.00003 0.00005 0.00002 2.57803 R31 2.61840 0.00002 -0.00002 0.00003 0.00001 2.61841 R32 2.05038 0.00001 -0.00000 0.00002 0.00002 2.05039 R33 2.63970 0.00001 -0.00002 0.00004 0.00002 2.63973 R34 2.04345 0.00001 -0.00001 0.00001 0.00000 2.04346 R35 2.78016 -0.00001 0.00002 -0.00004 -0.00002 2.78014 R36 2.64716 -0.00001 0.00001 -0.00001 -0.00000 2.64715 R37 2.64802 -0.00002 0.00003 -0.00006 -0.00003 2.64799 R38 2.61785 0.00002 -0.00002 0.00006 0.00004 2.61788 R39 2.05028 0.00000 -0.00001 -0.00000 -0.00001 2.05027 R40 2.64722 -0.00002 0.00002 -0.00004 -0.00002 2.64720 R41 2.04947 -0.00000 -0.00000 -0.00001 -0.00001 2.04946 R42 2.64768 -0.00001 0.00001 -0.00002 -0.00000 2.64768 R43 2.70200 0.00002 -0.00003 0.00005 0.00001 2.70202 R44 2.61713 0.00002 -0.00003 0.00006 0.00003 2.61715 R45 2.04973 -0.00000 -0.00000 -0.00001 -0.00001 2.04972 R46 2.04894 0.00000 -0.00001 0.00001 0.00000 2.04894 A1 1.55428 0.00001 -0.00003 0.00005 0.00001 1.55429 A2 1.89879 0.00000 -0.00003 0.00008 0.00005 1.89884 A3 1.78664 0.00001 -0.00001 0.00004 0.00003 1.78667 A4 1.78438 0.00003 -0.00001 0.00008 0.00007 1.78445 A5 1.91565 -0.00000 -0.00001 -0.00001 -0.00002 1.91562 A6 2.10911 0.00002 -0.00006 0.00011 0.00005 2.10916 A7 2.25750 -0.00002 0.00007 -0.00011 -0.00003 2.25747 A8 1.95910 -0.00000 0.00000 -0.00000 0.00000 1.95911 A9 2.01225 -0.00003 0.00002 -0.00009 -0.00007 2.01217 A10 2.15048 0.00001 -0.00001 0.00003 0.00002 2.15050 A11 2.12043 0.00002 -0.00001 0.00007 0.00005 2.12049 A12 1.92584 -0.00000 0.00001 -0.00002 -0.00000 1.92583 A13 2.21592 0.00001 0.00000 0.00006 0.00006 2.21598 A14 2.14143 -0.00001 -0.00002 -0.00004 -0.00006 2.14137 A15 1.95986 0.00001 -0.00005 0.00005 -0.00000 1.95986 A16 1.87673 -0.00001 0.00002 -0.00007 -0.00005 1.87668 A17 1.91122 -0.00000 0.00004 -0.00004 0.00001 1.91123 A18 1.91972 0.00000 0.00005 0.00001 0.00006 1.91978 A19 1.88199 0.00000 -0.00003 0.00006 0.00003 1.88201 A20 1.91430 0.00000 -0.00003 -0.00001 -0.00004 1.91426 A21 1.83790 -0.00000 -0.00003 0.00004 0.00001 1.83791 A22 1.94782 -0.00001 0.00005 -0.00004 0.00001 1.94783 A23 1.95687 0.00001 -0.00017 0.00013 -0.00004 1.95682 A24 1.92963 0.00000 0.00019 -0.00007 0.00012 1.92975 A25 1.95170 0.00000 0.00014 -0.00004 0.00010 1.95180 A26 1.84227 -0.00001 -0.00016 -0.00002 -0.00018 1.84209 A27 2.09254 -0.00001 0.00010 -0.00006 0.00004 2.09258 A28 2.11943 0.00000 -0.00002 0.00005 0.00003 2.11945 A29 2.06942 0.00001 -0.00008 0.00002 -0.00006 2.06936 A30 2.08147 0.00000 0.00004 -0.00001 0.00003 2.08150 A31 2.13338 -0.00000 0.00009 -0.00003 0.00006 2.13344 A32 2.06599 -0.00000 -0.00014 0.00006 -0.00008 2.06591 A33 2.06819 -0.00000 -0.00001 -0.00001 -0.00002 2.06817 A34 2.09062 0.00000 0.00003 0.00001 0.00004 2.09067 A35 2.12240 -0.00000 -0.00003 0.00000 -0.00003 2.12238 A36 2.05276 0.00000 0.00000 0.00003 0.00004 2.05279 A37 2.07505 -0.00000 -0.00002 -0.00003 -0.00006 2.07499 A38 2.15285 0.00000 0.00001 -0.00001 0.00001 2.15286 A39 2.12600 0.00000 -0.00001 -0.00006 -0.00007 2.12592 A40 2.06509 0.00000 -0.00004 0.00001 -0.00003 2.06507 A41 2.10837 0.00001 -0.00002 -0.00001 -0.00002 2.10834 A42 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0.00001 0.00154 -0.00026 0.00128 -2.88137 D6 -0.78831 0.00000 0.00178 -0.00035 0.00144 -0.78688 D7 1.27434 -0.00000 0.00149 -0.00031 0.00118 1.27553 D8 0.00288 0.00000 -0.00025 0.00001 -0.00024 0.00264 D9 3.13745 -0.00000 0.00002 -0.00001 0.00002 3.13746 D10 -0.00576 -0.00000 0.00014 -0.00004 0.00010 -0.00566 D11 3.13503 0.00000 0.00010 0.00002 0.00012 3.13515 D12 -0.00471 -0.00000 -0.00014 -0.00004 -0.00019 -0.00490 D13 -3.10426 0.00000 -0.00009 0.00002 -0.00008 -3.10434 D14 0.00111 0.00000 0.00025 0.00002 0.00027 0.00138 D15 -3.13358 0.00000 -0.00002 0.00004 0.00001 -3.13357 D16 0.00696 0.00000 -0.00000 0.00005 0.00005 0.00702 D17 -3.13387 -0.00000 0.00004 -0.00000 0.00004 -3.13383 D18 3.10188 0.00000 -0.00006 -0.00001 -0.00007 3.10181 D19 -0.03896 -0.00000 -0.00002 -0.00007 -0.00008 -0.03904 D20 1.78438 -0.00000 0.00005 -0.00011 -0.00006 1.78432 D21 -0.32974 -0.00000 0.00000 -0.00011 -0.00010 -0.32984 D22 -2.40869 0.00000 0.00001 -0.00004 -0.00003 -2.40872 D23 -1.30604 -0.00000 0.00011 -0.00004 0.00007 -1.30597 D24 2.86303 -0.00000 0.00007 -0.00004 0.00003 2.86306 D25 0.78407 0.00000 0.00007 0.00004 0.00011 0.78418 D26 0.01021 -0.00000 -0.00001 -0.00009 -0.00010 0.01011 D27 -3.08178 -0.00000 -0.00001 -0.00019 -0.00020 -3.08198 D28 -0.01215 0.00000 -0.00000 0.00009 0.00009 -0.01207 D29 3.14111 0.00000 -0.00002 0.00002 -0.00000 3.14111 D30 1.14432 -0.00001 0.00019 -0.00027 -0.00008 1.14424 D31 -0.96200 0.00000 0.00005 -0.00021 -0.00016 -0.96216 D32 -3.00933 0.00001 0.00004 -0.00012 -0.00007 -3.00940 D33 -3.04962 -0.00001 0.00022 -0.00032 -0.00010 -3.04972 D34 1.12724 -0.00000 0.00008 -0.00026 -0.00018 1.12706 D35 -0.92009 0.00000 0.00007 -0.00017 -0.00010 -0.92018 D36 -0.96274 -0.00001 0.00019 -0.00029 -0.00010 -0.96284 D37 -3.06906 0.00000 0.00004 -0.00023 -0.00018 -3.06924 D38 1.16680 0.00001 0.00004 -0.00013 -0.00010 1.16670 D39 -0.05482 0.00000 -0.00009 0.00030 0.00022 -0.05461 D40 -3.13105 0.00000 -0.00009 0.00010 0.00001 -3.13105 D41 1.98465 0.00000 0.00003 0.00028 0.00030 1.98495 D42 -1.09158 -0.00000 0.00003 0.00007 0.00010 -1.09148 D43 -2.18493 0.00000 0.00020 0.00018 0.00038 -2.18455 D44 1.02202 -0.00000 0.00020 -0.00002 0.00017 1.02219 D45 0.09872 -0.00000 -0.00061 -0.00024 -0.00085 0.09787 D46 -3.02717 0.00000 -0.00048 -0.00019 -0.00067 -3.02785 D47 -1.96100 -0.00001 -0.00055 -0.00035 -0.00090 -1.96190 D48 1.19629 -0.00001 -0.00042 -0.00030 -0.00072 1.19557 D49 2.22300 -0.00001 -0.00076 -0.00023 -0.00099 2.22201 D50 -0.90289 -0.00000 -0.00063 -0.00018 -0.00081 -0.90370 D51 -3.10283 -0.00000 -0.00009 -0.00011 -0.00020 -3.10303 D52 -0.03605 0.00000 -0.00028 0.00022 -0.00007 -0.03611 D53 -0.02473 0.00000 -0.00009 0.00009 0.00000 -0.02473 D54 3.04205 0.00000 -0.00028 0.00042 0.00014 3.04219 D55 0.06323 0.00000 0.00023 0.00007 0.00030 0.06353 D56 -3.12482 0.00001 0.00019 0.00025 0.00044 -3.12438 D57 -3.01384 -0.00000 0.00022 -0.00013 0.00009 -3.01375 D58 0.08129 0.00000 0.00018 0.00005 0.00024 0.08153 D59 -3.14052 -0.00001 0.00003 -0.00022 -0.00019 -3.14071 D60 -0.06656 -0.00000 -0.00007 -0.00014 -0.00021 -0.06677 D61 0.07299 -0.00001 0.00020 -0.00053 -0.00033 0.07266 D62 -3.13623 -0.00001 0.00010 -0.00045 -0.00035 -3.13658 D63 -3.10975 0.00000 0.00005 0.00012 0.00017 -3.10958 D64 0.10559 0.00001 0.00014 0.00021 0.00035 0.10594 D65 0.10033 0.00000 0.00015 0.00004 0.00019 0.10052 D66 -2.96751 0.00000 0.00025 0.00013 0.00038 -2.96714 D67 -0.04310 0.00000 -0.00006 0.00010 0.00004 -0.04306 D68 3.02119 -0.00000 -0.00016 0.00002 -0.00015 3.02104 D69 3.04679 -0.00000 -0.00015 0.00003 -0.00012 3.04667 D70 -0.04719 -0.00000 -0.00011 -0.00015 -0.00026 -0.04746 D71 0.08306 -0.00000 0.00013 -0.00008 0.00005 0.08310 D72 -3.11476 0.00000 0.00013 0.00004 0.00017 -3.11460 D73 -3.07396 -0.00000 -0.00000 -0.00013 -0.00013 -3.07409 D74 0.01140 -0.00000 0.00000 -0.00001 -0.00001 0.01139 D75 0.00860 -0.00000 0.00001 -0.00005 -0.00003 0.00857 D76 3.13778 -0.00000 0.00004 0.00002 0.00006 3.13784 D77 -3.12209 -0.00000 -0.00005 -0.00014 -0.00019 -3.12228 D78 0.00708 -0.00000 -0.00003 -0.00006 -0.00009 0.00699 D79 -3.05638 -0.00001 -0.00073 -0.00028 -0.00102 -3.05740 D80 0.08457 -0.00001 -0.00071 -0.00030 -0.00102 0.08356 D81 0.09824 -0.00001 -0.00076 -0.00036 -0.00112 0.09712 D82 -3.04399 -0.00001 -0.00074 -0.00038 -0.00112 -3.04511 D83 -3.13852 -0.00000 -0.00001 -0.00003 -0.00003 -3.13855 D84 0.01086 -0.00000 -0.00007 -0.00006 -0.00013 0.01073 D85 0.00371 -0.00000 -0.00003 -0.00001 -0.00003 0.00367 D86 -3.13010 -0.00000 -0.00008 -0.00005 -0.00013 -3.13023 D87 3.13885 0.00000 0.00001 0.00002 0.00003 3.13888 D88 -0.00182 0.00000 0.00001 0.00003 0.00004 -0.00178 D89 -0.00336 0.00000 0.00003 0.00000 0.00003 -0.00333 D90 3.13915 0.00000 0.00003 0.00002 0.00004 3.13919 D91 -0.00139 -0.00000 0.00002 -0.00001 0.00000 -0.00139 D92 -3.14025 0.00000 -0.00001 0.00000 -0.00001 -3.14027 D93 3.13257 0.00000 0.00007 0.00002 0.00010 3.13266 D94 -0.00629 0.00000 0.00004 0.00004 0.00008 -0.00621 D95 -0.00132 0.00000 -0.00001 0.00004 0.00004 -0.00128 D96 3.14159 0.00000 -0.00003 0.00008 0.00005 -3.14155 D97 3.13756 0.00000 0.00003 0.00003 0.00005 3.13761 D98 -0.00272 0.00000 0.00000 0.00006 0.00006 -0.00266 D99 0.00166 -0.00000 0.00000 -0.00005 -0.00004 0.00162 D100 -3.14077 -0.00000 -0.00000 -0.00001 -0.00001 -3.14078 D101 -3.14125 -0.00000 0.00003 -0.00008 -0.00006 -3.14130 D102 -0.00049 -0.00000 0.00002 -0.00005 -0.00002 -0.00051 D103 0.00070 0.00000 -0.00002 0.00003 0.00001 0.00071 D104 3.14136 0.00000 -0.00002 0.00001 -0.00000 3.14136 D105 -3.14005 -0.00000 -0.00001 -0.00001 -0.00002 -3.14007 D106 0.00061 -0.00000 -0.00001 -0.00003 -0.00004 0.00057 Item Value Threshold Converged? Maximum Force 0.000063 0.000002 NO RMS Force 0.000011 0.000001 NO Maximum Displacement 0.006980 0.000006 NO RMS Displacement 0.001388 0.000004 NO Predicted change in Energy=-8.480626D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.188575 5.345595 7.723348 2 9 0 -0.332967 7.416189 1.480733 3 9 0 2.979677 10.160669 4.813571 4 8 0 2.741254 5.924909 5.047758 5 1 0 1.792271 5.747739 5.010722 6 7 0 5.127822 6.099362 1.596961 7 7 0 4.906014 8.155171 2.515185 8 7 0 4.749081 7.195850 3.452287 9 7 0 1.893733 7.714801 8.751904 10 7 0 -0.118265 9.171271 15.935096 11 6 0 5.131117 7.446957 1.424731 12 6 0 4.879429 5.980077 2.885857 13 6 0 4.433750 7.538929 4.813847 14 6 0 2.939792 7.316147 5.143857 15 6 0 2.030154 8.100066 4.135670 16 6 0 1.211993 7.398824 3.244857 17 6 0 0.447393 8.104434 2.327589 18 6 0 0.413808 9.502331 2.322879 19 6 0 1.259588 10.162942 3.181858 20 6 0 2.070952 9.492125 4.049514 21 6 0 2.589612 7.836085 6.478662 22 6 0 2.217435 7.113755 7.600990 23 6 0 1.741209 5.493426 9.349326 24 6 0 1.635681 6.833066 9.730786 25 6 0 1.262220 7.312417 11.070613 26 6 0 1.082129 6.430724 12.144141 27 6 0 0.726880 6.904733 13.396434 28 6 0 0.546883 8.279797 13.594288 29 6 0 0.727684 9.170455 12.527940 30 6 0 1.082438 8.686250 11.279841 31 6 0 0.180265 8.772403 14.885562 32 1 0 5.310300 7.921680 0.469706 33 1 0 4.785070 5.061749 3.447023 34 1 0 1.203000 6.316348 3.198127 35 1 0 -0.320769 10.008779 1.698713 36 1 0 2.607917 8.912966 6.610047 37 1 0 1.566592 4.612065 9.951016 38 1 0 1.225015 5.363202 12.013356 39 1 0 0.589897 6.217914 14.224513 40 1 0 0.588332 10.234684 12.684434 41 1 0 1.224723 9.366456 10.447570 42 1 0 4.694325 8.585829 4.956781 43 1 0 5.022996 6.916829 5.492903 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.043847 0.000000 3 F 5.681337 5.441837 0.000000 4 O 2.792820 4.939475 4.248924 0.000000 5 H 2.770761 4.445356 4.574140 0.966090 0.000000 6 N 6.836663 5.618519 5.608505 4.199303 4.785740 7 N 6.511771 5.391021 3.607683 4.009262 4.660347 8 N 5.312400 5.455528 3.711339 2.862200 3.642591 9 N 2.599614 7.610342 4.761514 4.200322 4.228010 10 N 9.348267 14.562109 11.587254 11.715367 11.606578 11 C 7.262703 5.464458 4.845324 4.599391 5.185997 12 C 5.571767 5.586221 4.980210 3.041160 3.754941 13 C 4.279804 5.817758 2.997975 2.350386 3.197582 14 C 3.331843 4.913191 2.863911 1.408615 1.947931 15 C 4.525886 3.619492 2.367959 2.463508 2.521061 16 C 5.022583 2.345067 3.635019 2.785949 2.486178 17 C 6.305325 1.341570 4.101301 4.172702 3.816007 18 C 7.042252 2.370416 3.636020 5.063587 4.818882 19 C 6.685430 3.602042 2.370907 4.861875 4.808587 20 C 5.541173 4.084970 1.362540 3.764415 3.875824 21 C 2.812937 5.804918 2.885892 2.392295 2.674283 22 C 1.772623 6.637286 4.199334 2.864739 2.959096 23 C 1.692865 8.361458 6.624956 4.437314 4.346351 24 C 2.558919 8.501705 6.087551 4.896712 4.845767 25 C 3.991329 9.722201 7.086098 6.355116 6.281039 26 C 4.684564 10.801940 8.440997 7.305285 7.201141 27 C 6.062290 11.973671 9.452076 8.643965 8.531931 28 C 6.765547 12.176132 9.303610 9.132576 9.035481 29 C 6.312515 11.235800 8.097128 8.398878 8.328078 30 C 5.003214 9.981931 6.898266 7.015378 6.959925 31 C 8.189850 13.483033 10.545568 10.556954 10.452733 32 H 8.306425 5.755359 5.414244 5.616551 6.141936 33 H 5.010920 5.966908 5.579058 2.735797 3.445662 34 H 4.731949 2.553094 4.532664 2.437331 1.988984 35 H 8.021117 2.601766 4.540744 6.104922 5.795757 36 H 3.760508 6.099098 2.218625 3.374464 3.638925 37 H 2.426403 9.122342 7.692669 5.210118 5.074169 38 H 4.396923 10.843349 8.827879 7.150808 7.036088 39 H 6.751433 12.833217 10.479609 9.430112 9.303800 40 H 7.146771 11.589462 8.226451 9.029288 8.970396 41 H 4.951537 9.307745 5.954207 6.580432 6.555650 42 H 4.942852 6.222912 2.332520 3.302008 4.059505 43 H 3.934159 6.710679 3.893475 2.527530 3.469417 6 7 8 9 10 6 N 0.000000 7 N 2.262451 0.000000 8 N 2.188142 1.350217 0.000000 9 N 8.016370 6.940060 6.042207 0.000000 10 N 15.573701 14.365578 13.543037 7.600505 0.000000 11 C 1.358560 1.319594 2.078458 8.014977 15.526749 12 C 1.318021 2.206612 1.347567 6.806920 14.333293 13 C 3.591997 2.426239 1.439090 4.689447 12.127141 14 C 4.341487 3.388201 2.479799 3.777720 11.368555 15 C 4.476986 3.301451 2.945705 4.634292 12.041164 16 C 4.442734 3.840609 3.548974 5.558073 12.882286 17 C 5.143981 4.462854 4.538170 6.596631 13.660979 18 C 5.859103 4.693798 5.038850 6.835042 13.626634 19 C 5.829907 4.215687 4.588390 6.117266 12.865728 20 C 5.183659 3.489870 3.577979 5.030185 12.089775 21 C 5.769725 4.601814 3.772553 2.380459 9.926704 22 C 6.748904 5.846231 4.860833 1.338149 8.896414 23 C 8.481478 7.987889 6.835247 2.305360 7.768948 24 C 8.882144 8.031683 7.017436 1.342482 6.858352 25 C 10.303614 9.337174 8.379181 2.436623 5.387417 26 C 11.301347 10.502981 9.464686 3.716830 4.829377 27 C 12.619210 11.723068 10.730745 4.856893 3.506604 28 C 13.025942 11.906472 11.031482 5.057856 2.591626 29 C 12.176991 10.896995 10.121174 4.211537 3.510604 30 C 10.808112 9.577107 8.771326 2.827079 4.832011 31 C 14.429498 13.256693 12.412871 6.455715 1.161781 32 H 2.150545 2.098082 3.120511 8.961614 16.438037 33 H 2.148685 3.232987 2.134411 6.598506 14.031494 34 H 4.244414 4.190465 3.662350 5.768641 13.119706 35 H 6.706791 5.605511 6.057307 7.740404 14.262434 36 H 6.276728 4.756406 4.183840 2.556015 9.718813 37 H 9.202426 8.888021 7.683596 3.342433 7.709365 38 H 11.147876 10.562202 9.437666 4.076061 5.629017 39 H 13.418714 12.628942 11.588615 5.821521 3.485672 40 H 12.674380 11.241903 10.572553 4.849605 3.492410 41 H 10.209866 8.828468 8.128137 2.459842 5.652845 42 H 4.202241 2.488307 2.049034 4.796349 12.001131 43 H 3.982161 3.227070 2.077738 4.588042 11.855566 11 12 13 14 15 11 C 0.000000 12 C 2.085658 0.000000 13 C 3.461341 2.519086 0.000000 14 C 4.318670 3.262796 1.546107 0.000000 15 C 4.170337 3.764938 2.559702 1.567932 0.000000 16 C 4.321425 3.948647 3.586234 2.568721 1.398097 17 C 4.815049 4.946463 4.732052 3.842501 2.402979 18 C 5.223432 5.715330 5.120528 4.372404 2.804484 19 C 5.045078 5.539605 4.429914 3.844056 2.399788 20 C 4.520709 4.645011 3.159430 2.585991 1.395319 21 C 5.670352 4.647180 2.502151 1.474675 2.423281 22 C 6.837158 5.532081 3.586222 2.569098 3.607815 23 C 8.837814 7.201506 5.657246 4.737603 5.836118 24 C 9.032468 7.622503 5.701204 4.793119 5.750324 25 C 10.393724 9.047075 7.018336 6.159603 7.021649 26 C 11.503598 10.016906 8.136012 7.296497 8.235354 27 C 12.767653 11.338910 9.370373 8.554020 9.428101 28 C 13.030999 11.778377 9.630824 8.835408 9.575900 29 C 12.068219 10.972022 8.712292 7.928213 8.559927 30 C 10.726175 9.602056 7.372701 6.555703 7.230557 31 C 14.403531 13.186060 11.002411 10.229198 10.928601 32 H 1.081454 3.129418 4.448190 5.275762 4.922445 33 H 3.146208 1.080341 2.850974 3.371440 4.158746 34 H 4.455706 3.704960 3.813528 2.793190 2.178261 35 H 6.030014 6.684446 6.197554 5.454406 3.887002 36 H 5.950060 5.256538 2.906541 2.193099 2.667800 37 H 9.666436 7.922299 6.570969 5.683882 6.797006 38 H 11.476875 9.851220 8.176962 7.344691 8.378342 39 H 13.636995 12.125253 10.250898 9.443857 10.363474 40 H 12.457497 11.512051 9.165178 8.420661 8.928427 41 H 10.017785 9.055603 6.736212 5.939243 6.487877 42 H 3.736736 3.333606 1.088269 2.173815 2.829840 43 H 4.103992 2.773952 1.093314 2.149657 3.492740 16 17 18 19 20 16 C 0.000000 17 C 1.387040 0.000000 18 C 2.431437 1.398308 0.000000 19 C 2.765245 2.372107 1.374626 0.000000 20 C 2.401498 2.743475 2.393220 1.364234 0.000000 21 C 3.542108 4.678944 4.978055 4.248781 2.985337 22 C 4.479740 5.650066 6.067686 5.453782 4.276807 23 C 6.416786 7.602375 8.197821 7.750741 6.647280 24 C 6.524329 7.604980 7.968377 7.356492 6.287838 25 C 7.826394 8.816558 9.057504 8.387965 7.396013 26 C 8.952728 9.978421 10.312061 9.709966 8.710507 27 C 10.175164 11.137177 11.378451 10.734861 9.791120 28 C 10.408132 11.268503 11.338296 10.605323 9.741418 29 C 9.463025 10.259732 10.215279 9.413670 8.590200 30 C 8.138502 8.993587 9.018881 8.233427 7.341949 31 C 11.766784 12.578562 12.586038 11.835338 11.023277 32 H 4.977043 5.208934 5.468852 5.365379 5.076879 33 H 4.274304 5.415395 6.331698 6.206569 5.230456 34 H 1.083521 2.127447 3.396965 3.847044 3.400553 35 H 3.398792 2.147578 1.088888 2.172789 3.393159 36 H 3.945343 4.864260 4.851935 3.890103 2.679567 37 H 7.270786 8.459662 9.134116 8.759451 7.674443 38 H 9.001694 10.096194 10.568623 10.051570 9.010349 39 H 11.060487 12.046412 12.347764 11.745295 10.790949 40 H 9.876065 10.574595 10.388870 9.526525 8.792690 41 H 7.466647 8.254152 8.166189 7.309321 6.454999 42 H 4.057869 5.018049 5.108840 4.175530 2.920033 43 H 4.450817 5.689091 6.162669 5.481005 4.174936 21 22 23 24 25 21 C 0.000000 22 C 1.385603 0.000000 23 C 3.801125 2.430831 0.000000 24 C 3.534450 2.225591 1.396883 0.000000 25 C 4.808556 3.604191 2.549704 1.471186 0.000000 26 C 6.028697 4.732407 3.020580 2.508502 1.400813 27 C 7.224455 5.987705 4.404513 3.777304 2.421205 28 C 7.416317 6.330089 5.216319 4.266751 2.795794 29 C 6.468468 5.542942 4.965014 3.756583 2.421122 30 C 5.103496 4.158714 3.788799 2.477890 1.401254 31 C 8.795318 7.743783 6.621039 5.696577 4.225639 32 H 6.596744 7.814970 9.873321 10.022749 11.363863 33 H 4.659164 5.297067 6.654969 7.248579 8.694545 34 H 3.872235 4.588042 6.229295 6.567331 7.935471 35 H 6.003235 7.047022 9.119871 8.855905 9.879713 36 H 1.085021 2.090838 4.466328 3.874305 4.926389 37 H 4.847485 3.493518 1.081350 2.232961 2.939054 38 H 6.213704 4.849568 2.716703 2.745774 2.165546 39 H 8.161834 6.879133 5.061408 4.654638 3.405442 40 H 6.947661 6.183493 5.910296 4.625147 3.405611 41 H 4.467347 3.763398 4.058727 2.664720 2.146780 42 H 2.703341 3.910731 6.130114 5.934526 7.125999 43 H 2.781746 3.514823 5.260057 5.425916 6.738752 26 27 28 29 30 26 C 0.000000 27 C 1.385324 0.000000 28 C 2.410080 1.400838 0.000000 29 C 2.789096 2.426474 1.401092 0.000000 30 C 2.415452 2.789299 2.410122 1.384939 0.000000 31 C 3.716478 2.450405 1.429846 2.452855 3.717871 32 H 12.505711 13.752898 13.966855 12.959969 11.632643 33 H 9.551216 10.902122 11.457969 10.761361 9.391460 34 H 8.947561 10.226355 10.600273 9.768175 8.422889 35 H 11.130030 12.147812 12.051842 10.912112 9.773233 36 H 6.254259 7.323001 7.309473 6.214743 4.917872 37 H 2.889987 4.222836 5.269298 5.303133 4.312675 38 H 1.084954 2.130108 3.386109 3.873926 3.406027 39 H 2.148378 1.084528 2.156478 3.408056 3.873806 40 H 3.873740 3.408036 2.156648 1.084663 2.148178 41 H 3.393701 3.873464 3.397371 2.147883 1.084251 42 H 8.327699 9.475992 9.586525 8.567291 7.282643 43 H 7.746334 8.995696 9.355517 8.545190 7.221322 31 32 33 34 35 31 C 0.000000 32 H 15.325074 0.000000 33 H 12.876854 4.161668 0.000000 34 H 11.986423 5.185681 3.803577 0.000000 35 H 13.254156 6.129876 7.321154 4.266634 0.000000 36 H 8.625393 6.781541 5.438436 4.511918 5.822302 37 H 6.601520 10.717469 7.270677 6.974115 10.039280 38 H 4.578616 12.509645 9.281538 8.866636 11.417648 39 H 2.670244 14.641712 11.622843 11.043856 13.118522 40 H 2.673901 13.298366 11.388662 10.282081 11.025587 41 H 4.597779 10.878285 8.956240 7.864989 8.907504 42 H 10.908356 4.577593 3.834937 4.520260 6.147435 43 H 10.729270 5.130768 2.771923 4.496548 7.246507 36 37 38 39 40 36 H 0.000000 37 H 5.544743 0.000000 38 H 6.611278 2.221290 0.000000 39 H 8.325611 4.668560 2.454204 0.000000 40 H 6.536348 6.327907 4.958532 4.301893 0.000000 41 H 4.104323 4.792460 4.298573 4.957986 2.482413 42 H 2.682052 7.107453 8.498040 10.408852 8.904747 43 H 3.326436 6.093721 7.704202 9.817426 9.077032 41 42 43 41 H 0.000000 42 H 6.541886 0.000000 43 H 6.706435 1.783539 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): 0.3177420 0.0584327 0.0553575 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 2805.3313514678 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 : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.92D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-102033.chk" B after Tr= 0.001202 -0.000798 0.000504 Rot= 1.000000 0.000015 -0.000005 -0.000048 Ang= 0.01 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37002432. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 2835. Iteration 1 A*A^-1 deviation from orthogonality is 2.98D-15 for 1694 175. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2662. Iteration 1 A^-1*A deviation from orthogonality is 3.44D-15 for 3202 1140. Error on total polarization charges = 0.00580 SCF Done: E(RPBE1PBE) = -1753.08832290 A.U. after 8 cycles NFock= 8 Conv=0.62D-08 -V/T= 2.0069 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 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 -0.000003206 0.000021174 0.000008488 2 9 -0.000007738 -0.000006442 -0.000011809 3 9 -0.000014226 -0.000015318 -0.000012398 4 8 0.000034387 0.000059304 -0.000013063 5 1 -0.000027513 -0.000006737 0.000003928 6 7 0.000030265 0.000007483 -0.000012660 7 7 0.000027064 0.000003556 0.000015443 8 7 0.000001710 0.000002922 -0.000030140 9 7 -0.000003429 0.000004790 -0.000001770 10 7 0.000020583 0.000000203 -0.000002000 11 6 -0.000043122 -0.000012950 -0.000001713 12 6 -0.000012486 0.000011461 0.000024842 13 6 -0.000016368 0.000004701 0.000003196 14 6 -0.000002186 -0.000084099 0.000040824 15 6 -0.000017041 0.000035639 -0.000018878 16 6 -0.000000484 -0.000006268 -0.000004467 17 6 0.000012000 0.000020475 0.000018327 18 6 0.000003300 -0.000011180 0.000001139 19 6 -0.000016334 -0.000009780 -0.000014127 20 6 0.000032212 0.000002382 0.000031942 21 6 0.000009739 0.000008759 -0.000034420 22 6 -0.000003899 -0.000023428 0.000010420 23 6 0.000006190 0.000002552 -0.000004700 24 6 -0.000006597 -0.000003198 0.000011067 25 6 0.000003094 0.000010002 -0.000003537 26 6 -0.000002366 0.000004455 -0.000007686 27 6 0.000002126 0.000012397 0.000001348 28 6 0.000020389 -0.000005443 -0.000011361 29 6 -0.000000600 -0.000003149 0.000014026 30 6 0.000006457 -0.000017528 -0.000008365 31 6 -0.000038614 0.000001615 0.000010553 32 1 0.000001182 0.000001061 -0.000004295 33 1 -0.000001052 -0.000005486 0.000000452 34 1 -0.000003359 -0.000001193 -0.000000333 35 1 -0.000003340 0.000001954 0.000001160 36 1 0.000001838 0.000004290 0.000003619 37 1 0.000003700 -0.000006985 0.000000026 38 1 -0.000000887 -0.000005477 -0.000001716 39 1 0.000001020 -0.000001631 0.000003645 40 1 0.000000545 0.000001963 0.000001499 41 1 0.000000049 0.000002420 -0.000002856 42 1 0.000000741 0.000006406 -0.000001420 43 1 0.000006257 -0.000005672 -0.000002233 ------------------------------------------------------------------- Cartesian Forces: Max 0.000084099 RMS 0.000016230 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000052257 RMS 0.000007411 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= -6.48D-08 DEPred=-8.48D-08 R= 7.64D-01 Trust test= 7.64D-01 RLast= 4.13D-03 DXMaxT set to 9.62D-02 ITU= 0 0 0 1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00197 0.00239 0.00926 0.01148 0.01197 Eigenvalues --- 0.01348 0.01474 0.01568 0.01709 0.01746 Eigenvalues --- 0.01795 0.01841 0.01992 0.02020 0.02053 Eigenvalues --- 0.02074 0.02080 0.02101 0.02138 0.02147 Eigenvalues --- 0.02180 0.02182 0.02199 0.02212 0.02215 Eigenvalues --- 0.02256 0.02287 0.02292 0.02334 0.02341 Eigenvalues --- 0.02464 0.02511 0.02523 0.03211 0.04228 Eigenvalues --- 0.04473 0.05513 0.06540 0.07322 0.07620 Eigenvalues --- 0.08163 0.08350 0.09426 0.12700 0.13521 Eigenvalues --- 0.15658 0.15844 0.15980 0.15999 0.16000 Eigenvalues --- 0.16000 0.16002 0.16008 0.16062 0.16086 Eigenvalues --- 0.16481 0.17330 0.20292 0.22022 0.22291 Eigenvalues --- 0.22919 0.23201 0.23510 0.23686 0.23732 Eigenvalues --- 0.23873 0.24158 0.24656 0.24918 0.24958 Eigenvalues --- 0.25001 0.25140 0.25298 0.25813 0.25900 Eigenvalues --- 0.27304 0.27849 0.29282 0.33203 0.34337 Eigenvalues --- 0.34440 0.34511 0.34952 0.35139 0.35319 Eigenvalues --- 0.35368 0.35396 0.35457 0.35519 0.35656 Eigenvalues --- 0.35808 0.35845 0.36108 0.36493 0.38369 Eigenvalues --- 0.40065 0.41079 0.41717 0.42412 0.42478 Eigenvalues --- 0.43788 0.44362 0.44846 0.45520 0.45730 Eigenvalues --- 0.46530 0.46717 0.46808 0.47139 0.48567 Eigenvalues --- 0.49104 0.50001 0.51692 0.52288 0.52483 Eigenvalues --- 0.53845 0.54256 0.55744 0.56915 0.57663 Eigenvalues --- 0.60269 0.66178 1.26843 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 11 10 9 8 7 6 5 4 RFO step: Lambda=-1.12929708D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.98099 0.54095 -0.37226 -0.24005 0.05202 RFO-DIIS coefs: 0.01498 0.01248 0.01089 Iteration 1 RMS(Cart)= 0.00076857 RMS(Int)= 0.00000017 Iteration 2 RMS(Cart)= 0.00000029 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34977 -0.00002 -0.00004 -0.00003 -0.00007 3.34970 R2 3.19905 -0.00001 -0.00005 0.00001 -0.00004 3.19901 R3 2.53520 0.00001 0.00001 0.00001 0.00002 2.53522 R4 2.57483 -0.00002 -0.00002 -0.00003 -0.00006 2.57477 R5 1.82565 0.00003 -0.00010 0.00009 -0.00001 1.82563 R6 2.66190 -0.00005 0.00004 -0.00012 -0.00007 2.66182 R7 2.56731 -0.00001 0.00002 -0.00001 0.00000 2.56731 R8 2.49070 0.00001 0.00002 0.00002 0.00004 2.49074 R9 2.55154 -0.00001 -0.00000 -0.00000 -0.00000 2.55154 R10 2.49367 0.00001 -0.00000 0.00001 0.00000 2.49368 R11 2.54653 -0.00001 -0.00002 -0.00002 -0.00004 2.54650 R12 2.71949 0.00001 0.00003 -0.00000 0.00003 2.71952 R13 2.52874 0.00000 -0.00001 0.00000 -0.00000 2.52873 R14 2.53692 0.00000 0.00003 -0.00000 0.00002 2.53695 R15 2.19545 -0.00001 0.00001 -0.00001 0.00000 2.19545 R16 2.04365 0.00000 -0.00001 0.00002 0.00001 2.04366 R17 2.04155 0.00001 -0.00002 0.00003 0.00001 2.04156 R18 2.92172 0.00000 -0.00002 0.00001 -0.00001 2.92171 R19 2.05653 0.00001 -0.00001 0.00002 0.00000 2.05653 R20 2.06606 0.00001 -0.00002 0.00003 0.00000 2.06607 R21 2.96296 0.00002 0.00001 0.00003 0.00004 2.96300 R22 2.78673 -0.00001 -0.00007 0.00002 -0.00005 2.78668 R23 2.64202 0.00000 0.00001 -0.00000 0.00000 2.64203 R24 2.63677 -0.00002 0.00002 -0.00002 0.00000 2.63677 R25 2.62112 -0.00000 -0.00001 -0.00001 -0.00001 2.62111 R26 2.04756 0.00000 -0.00001 0.00002 0.00000 2.04756 R27 2.64242 -0.00001 0.00003 -0.00004 -0.00001 2.64241 R28 2.59767 -0.00001 0.00002 -0.00003 -0.00001 2.59766 R29 2.05770 0.00000 -0.00001 0.00001 0.00000 2.05770 R30 2.57803 0.00001 0.00000 0.00001 0.00002 2.57804 R31 2.61841 0.00002 -0.00001 0.00004 0.00003 2.61844 R32 2.05039 0.00000 0.00000 0.00001 0.00001 2.05040 R33 2.63973 0.00000 0.00001 -0.00000 0.00001 2.63973 R34 2.04346 0.00001 -0.00001 0.00002 0.00001 2.04346 R35 2.78014 -0.00001 0.00001 -0.00003 -0.00002 2.78012 R36 2.64715 -0.00000 0.00001 -0.00001 -0.00001 2.64715 R37 2.64799 -0.00001 -0.00000 -0.00002 -0.00002 2.64796 R38 2.61788 0.00001 0.00001 0.00001 0.00002 2.61790 R39 2.05027 0.00001 -0.00002 0.00002 0.00000 2.05027 R40 2.64720 -0.00001 -0.00000 -0.00002 -0.00002 2.64718 R41 2.04946 0.00000 -0.00002 0.00002 -0.00000 2.04946 R42 2.64768 -0.00001 0.00001 -0.00002 -0.00001 2.64767 R43 2.70202 0.00001 -0.00001 0.00003 0.00002 2.70204 R44 2.61715 0.00001 0.00000 0.00002 0.00002 2.61718 R45 2.04972 0.00000 -0.00002 0.00001 -0.00000 2.04971 R46 2.04894 0.00000 -0.00001 0.00001 0.00001 2.04894 A1 1.55429 0.00001 -0.00000 0.00002 0.00002 1.55431 A2 1.89884 0.00000 0.00007 -0.00003 0.00004 1.89888 A3 1.78667 -0.00000 -0.00003 0.00003 0.00000 1.78667 A4 1.78445 -0.00000 -0.00000 0.00001 0.00001 1.78446 A5 1.91562 0.00001 -0.00000 0.00002 0.00001 1.91564 A6 2.10916 0.00000 0.00000 0.00003 0.00003 2.10919 A7 2.25747 -0.00001 -0.00000 -0.00004 -0.00005 2.25743 A8 1.95911 0.00000 -0.00001 0.00001 0.00000 1.95911 A9 2.01217 0.00000 0.00001 -0.00002 -0.00001 2.01216 A10 2.15050 -0.00000 -0.00001 0.00000 -0.00000 2.15050 A11 2.12049 -0.00000 -0.00000 0.00002 0.00002 2.12050 A12 1.92583 -0.00000 0.00002 -0.00003 -0.00001 1.92583 A13 2.21598 -0.00000 0.00003 -0.00001 0.00002 2.21601 A14 2.14137 0.00000 -0.00005 0.00003 -0.00002 2.14135 A15 1.95986 0.00000 0.00001 -0.00000 0.00001 1.95987 A16 1.87668 -0.00000 -0.00003 0.00001 -0.00003 1.87665 A17 1.91123 -0.00001 0.00004 -0.00007 -0.00003 1.91120 A18 1.91978 -0.00000 0.00002 0.00000 0.00002 1.91981 A19 1.88201 0.00000 0.00001 0.00002 0.00004 1.88205 A20 1.91426 0.00000 -0.00005 0.00004 -0.00001 1.91425 A21 1.83791 0.00000 0.00003 -0.00001 0.00002 1.83793 A22 1.94783 0.00000 0.00012 -0.00014 -0.00001 1.94782 A23 1.95682 0.00001 -0.00014 0.00022 0.00008 1.95690 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-0.00000 -0.00002 -1.30599 D24 2.86306 -0.00000 -0.00003 -0.00001 -0.00004 2.86302 D25 0.78418 0.00000 0.00003 -0.00002 0.00001 0.78418 D26 0.01011 -0.00000 -0.00008 0.00005 -0.00003 0.01007 D27 -3.08198 -0.00000 -0.00012 0.00002 -0.00010 -3.08209 D28 -0.01207 0.00000 -0.00004 0.00010 0.00006 -0.01200 D29 3.14111 0.00000 0.00000 -0.00001 -0.00001 3.14110 D30 1.14424 -0.00001 0.00025 -0.00022 0.00002 1.14426 D31 -0.96216 -0.00000 0.00005 -0.00002 0.00003 -0.96213 D32 -3.00940 0.00001 0.00009 0.00005 0.00014 -3.00926 D33 -3.04972 -0.00001 0.00022 -0.00022 0.00001 -3.04972 D34 1.12706 -0.00000 0.00003 -0.00001 0.00002 1.12708 D35 -0.92018 0.00001 0.00007 0.00006 0.00013 -0.92005 D36 -0.96284 -0.00000 0.00018 -0.00015 0.00003 -0.96281 D37 -3.06924 -0.00000 -0.00001 0.00005 0.00004 -3.06920 D38 1.16670 0.00001 0.00003 0.00012 0.00015 1.16686 D39 -0.05461 0.00000 0.00003 0.00006 0.00009 -0.05451 D40 -3.13105 0.00000 -0.00001 0.00004 0.00003 -3.13102 D41 1.98495 0.00000 0.00019 -0.00008 0.00010 1.98506 D42 -1.09148 0.00000 0.00014 -0.00010 0.00004 -1.09145 D43 -2.18455 -0.00001 0.00018 -0.00011 0.00007 -2.18448 D44 1.02219 -0.00001 0.00013 -0.00012 0.00001 1.02220 D45 0.09787 -0.00000 -0.00044 0.00003 -0.00041 0.09746 D46 -3.02785 0.00000 -0.00036 0.00005 -0.00031 -3.02815 D47 -1.96190 -0.00001 -0.00039 -0.00012 -0.00050 -1.96241 D48 1.19557 -0.00001 -0.00031 -0.00009 -0.00040 1.19517 D49 2.22201 0.00000 -0.00041 -0.00004 -0.00045 2.22156 D50 -0.90370 0.00000 -0.00033 -0.00001 -0.00035 -0.90405 D51 -3.10303 0.00000 -0.00012 0.00005 -0.00008 -3.10311 D52 -0.03611 0.00000 0.00001 0.00001 0.00002 -0.03609 D53 -0.02473 -0.00000 -0.00008 0.00006 -0.00001 -0.02474 D54 3.04219 -0.00000 0.00006 0.00002 0.00009 3.04227 D55 0.06353 0.00000 0.00023 -0.00007 0.00017 0.06370 D56 -3.12438 -0.00000 0.00026 -0.00007 0.00019 -3.12419 D57 -3.01375 0.00000 0.00018 -0.00008 0.00010 -3.01365 D58 0.08153 0.00000 0.00020 -0.00008 0.00013 0.08165 D59 -3.14071 -0.00000 -0.00001 -0.00011 -0.00012 -3.14082 D60 -0.06677 -0.00000 -0.00011 0.00001 -0.00010 -0.06687 D61 0.07266 -0.00000 -0.00014 -0.00007 -0.00022 0.07245 D62 -3.13658 -0.00000 -0.00025 0.00005 -0.00020 -3.13679 D63 -3.10958 0.00000 0.00007 0.00005 0.00012 -3.10946 D64 0.10594 0.00000 0.00010 0.00010 0.00021 0.10615 D65 0.10052 0.00000 0.00018 -0.00007 0.00011 0.10063 D66 -2.96714 0.00000 0.00021 -0.00002 0.00019 -2.96695 D67 -0.04306 0.00000 -0.00005 0.00006 0.00001 -0.04305 D68 3.02104 -0.00000 -0.00009 0.00001 -0.00008 3.02096 D69 3.04667 -0.00000 -0.00012 0.00002 -0.00010 3.04657 D70 -0.04746 -0.00000 -0.00014 0.00002 -0.00012 -0.04758 D71 0.08310 0.00000 0.00002 0.00004 0.00006 0.08316 D72 -3.11460 0.00000 0.00007 0.00007 0.00014 -3.11446 D73 -3.07409 0.00000 -0.00006 0.00002 -0.00004 -3.07413 D74 0.01139 0.00000 -0.00001 0.00005 0.00004 0.01143 D75 0.00857 -0.00000 0.00015 -0.00021 -0.00006 0.00850 D76 3.13784 -0.00000 0.00010 -0.00010 0.00001 3.13784 D77 -3.12228 -0.00000 -0.00003 -0.00010 -0.00013 -3.12241 D78 0.00699 -0.00000 -0.00008 0.00002 -0.00006 0.00693 D79 -3.05740 -0.00001 -0.00045 -0.00020 -0.00065 -3.05805 D80 0.08356 -0.00000 -0.00045 -0.00019 -0.00064 0.08292 D81 0.09712 -0.00001 -0.00040 -0.00032 -0.00072 0.09640 D82 -3.04511 -0.00001 -0.00040 -0.00031 -0.00071 -3.04582 D83 -3.13855 -0.00000 -0.00002 -0.00000 -0.00002 -3.13858 D84 0.01073 -0.00000 -0.00006 -0.00002 -0.00008 0.01065 D85 0.00367 -0.00000 -0.00002 -0.00002 -0.00003 0.00364 D86 -3.13023 -0.00000 -0.00006 -0.00003 -0.00009 -3.13032 D87 3.13888 0.00000 0.00002 0.00000 0.00002 3.13890 D88 -0.00178 0.00000 0.00003 -0.00000 0.00003 -0.00175 D89 -0.00333 0.00000 0.00001 0.00002 0.00003 -0.00330 D90 3.13919 0.00000 0.00002 0.00001 0.00003 3.13923 D91 -0.00139 0.00000 0.00001 0.00001 0.00002 -0.00137 D92 -3.14027 -0.00000 -0.00001 -0.00000 -0.00001 -3.14028 D93 3.13266 0.00000 0.00005 0.00002 0.00008 3.13274 D94 -0.00621 0.00000 0.00003 0.00002 0.00005 -0.00617 D95 -0.00128 -0.00000 -0.00000 0.00000 -0.00000 -0.00128 D96 -3.14155 -0.00000 -0.00002 -0.00001 -0.00003 -3.14158 D97 3.13761 0.00000 0.00002 0.00001 0.00003 3.13764 D98 -0.00266 -0.00000 0.00001 -0.00000 0.00000 -0.00265 D99 0.00162 0.00000 0.00000 -0.00000 -0.00000 0.00162 D100 -3.14078 -0.00000 0.00000 -0.00001 -0.00001 -3.14078 D101 -3.14130 0.00000 0.00001 0.00001 0.00002 -3.14128 D102 -0.00051 0.00000 0.00002 0.00000 0.00002 -0.00049 D103 0.00071 -0.00000 -0.00001 -0.00001 -0.00001 0.00070 D104 3.14136 -0.00000 -0.00002 -0.00000 -0.00002 3.14134 D105 -3.14007 0.00000 -0.00001 -0.00000 -0.00001 -3.14008 D106 0.00057 0.00000 -0.00002 0.00000 -0.00001 0.00056 Item Value Threshold Converged? Maximum Force 0.000052 0.000002 NO RMS Force 0.000007 0.000001 NO Maximum Displacement 0.004169 0.000006 NO RMS Displacement 0.000769 0.000004 NO Predicted change in Energy=-4.837650D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.188538 5.345471 7.723369 2 9 0 -0.333260 7.415636 1.481475 3 9 0 2.979764 10.160536 4.813562 4 8 0 2.741973 5.924753 5.047748 5 1 0 1.793034 5.747420 5.010502 6 7 0 5.127898 6.099880 1.596527 7 7 0 4.905848 8.155580 2.514923 8 7 0 4.749307 7.196168 3.451995 9 7 0 1.894031 7.714694 8.751898 10 7 0 -0.118078 9.171698 15.934934 11 6 0 5.130713 7.447483 1.424341 12 6 0 4.879781 5.980467 2.885485 13 6 0 4.434150 7.539054 4.813660 14 6 0 2.940298 7.315976 5.143916 15 6 0 2.030335 8.099815 4.135928 16 6 0 1.212058 7.398482 3.245290 17 6 0 0.447102 8.103996 2.328257 18 6 0 0.413186 9.501881 2.323707 19 6 0 1.259081 10.162595 3.182490 20 6 0 2.070893 9.491886 4.049824 21 6 0 2.590186 7.835868 6.478728 22 6 0 2.217775 7.113588 7.601028 23 6 0 1.740977 5.493348 9.349264 24 6 0 1.635616 6.833001 9.730738 25 6 0 1.262064 7.312438 11.070498 26 6 0 1.080848 6.430718 12.143811 27 6 0 0.725560 6.904825 13.396067 28 6 0 0.546642 8.279999 13.594078 29 6 0 0.728550 9.170680 12.527944 30 6 0 1.083339 8.686372 11.279881 31 6 0 0.179954 8.772705 14.885307 32 1 0 5.309580 7.922295 0.469296 33 1 0 4.785776 5.062099 3.446652 34 1 0 1.203151 6.316004 3.198552 35 1 0 -0.321762 10.008215 1.699885 36 1 0 2.608650 8.912745 6.610175 37 1 0 1.566196 4.611977 9.950899 38 1 0 1.222818 5.363090 12.012891 39 1 0 0.587691 6.217984 14.223980 40 1 0 0.590026 10.234997 12.684560 41 1 0 1.226463 9.366601 10.447769 42 1 0 4.694588 8.585985 4.956634 43 1 0 5.023662 6.916995 5.492527 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.043174 0.000000 3 F 5.681361 5.441821 0.000000 4 O 2.792992 4.939443 4.248912 0.000000 5 H 2.770854 4.445009 4.574135 0.966084 0.000000 6 N 6.837189 5.618603 5.608273 4.199314 4.785475 7 N 6.512173 5.391084 3.607408 4.009259 4.660125 8 N 5.312932 5.455603 3.711149 2.862222 3.642439 9 N 2.599581 7.609817 4.761454 4.200431 4.228287 10 N 9.348278 14.561338 11.587033 11.715518 11.606949 11 C 7.263099 5.464365 4.845004 4.599334 5.185641 12 C 5.572354 5.586300 4.980012 3.041169 3.754732 13 C 4.280302 5.817808 2.997900 2.350368 3.197529 14 C 3.331908 4.913206 2.863950 1.408575 1.947918 15 C 4.525613 3.619504 2.367947 2.463482 2.520904 16 C 5.022107 2.345069 3.634997 2.785924 2.485862 17 C 6.304704 1.341583 4.101277 4.172669 3.815681 18 C 7.041588 2.370434 3.636004 5.063546 4.818592 19 C 6.684920 3.602053 2.370897 4.861838 4.808379 20 C 5.540896 4.084995 1.362511 3.764392 3.875711 21 C 2.812921 5.804797 2.885937 2.392301 2.674463 22 C 1.772586 6.636863 4.199343 2.864848 2.959333 23 C 1.692842 8.360608 6.624940 4.437470 4.346507 24 C 2.558906 8.500958 6.087515 4.896870 4.846019 25 C 3.991314 9.721372 7.086000 6.355259 6.281303 26 C 4.684554 10.800702 8.440969 7.305439 7.201264 27 C 6.062293 11.972449 9.452009 8.644125 8.532104 28 C 6.765538 12.175242 9.303438 9.132711 9.035775 29 C 6.312506 11.235306 8.096880 8.399003 8.328492 30 C 5.003185 9.981498 6.898034 7.015489 6.960332 31 C 8.189854 13.482127 10.545381 10.557099 10.453045 32 H 8.306774 5.755246 5.413910 5.616494 6.141558 33 H 5.011612 5.967042 5.578905 2.735838 3.445547 34 H 4.731478 2.553058 4.532664 2.437330 1.988570 35 H 8.020296 2.601788 4.540734 6.104861 5.795423 36 H 3.760470 6.099158 2.218677 3.374470 3.639157 37 H 2.426358 9.121381 7.692653 5.210251 5.074269 38 H 4.396922 10.841819 8.827949 7.150979 7.036072 39 H 6.751440 12.831756 10.479585 9.430278 9.303895 40 H 7.146756 11.589236 8.226117 9.029395 8.970884 41 H 4.951508 9.307708 5.953879 6.580525 6.556169 42 H 4.943282 6.222998 2.332446 3.301994 4.059479 43 H 3.935005 6.710723 3.893465 2.527544 3.469469 6 7 8 9 10 6 N 0.000000 7 N 2.262446 0.000000 8 N 2.188137 1.350216 0.000000 9 N 8.016536 6.940121 6.042387 0.000000 10 N 15.573897 14.365551 13.543187 7.600491 0.000000 11 C 1.358562 1.319596 2.078464 8.015024 15.526753 12 C 1.318042 2.206607 1.347548 6.807132 14.333551 13 C 3.591999 2.426272 1.439106 4.689645 12.127285 14 C 4.341480 3.388204 2.479811 3.777722 11.368529 15 C 4.476962 3.301415 2.945700 4.634013 12.040813 16 C 4.442813 3.840667 3.549055 5.557680 12.881794 17 C 5.144100 4.462950 4.538272 6.596084 13.660200 18 C 5.859258 4.693943 5.038977 6.834367 13.625592 19 C 5.829980 4.215763 4.588463 6.116673 12.864808 20 C 5.183595 3.489786 3.577936 5.029830 12.089250 21 C 5.769707 4.601767 3.772549 2.380466 9.926680 22 C 6.749108 5.846362 4.861064 1.338148 8.896405 23 C 8.481984 7.988249 6.835746 2.305353 7.769002 24 C 8.882505 8.031913 7.017804 1.342494 6.858352 25 C 10.303936 9.337340 8.379497 2.436616 5.387428 26 C 11.301914 10.503392 9.465260 3.716844 4.829391 27 C 12.619733 11.723417 10.731262 4.856904 3.506606 28 C 13.026207 11.906546 11.031724 5.057839 2.591638 29 C 12.177026 10.896827 10.121168 4.211504 3.510607 30 C 10.808134 9.576942 8.771307 2.827027 4.832025 31 C 14.429755 13.256747 12.413101 6.455707 1.161781 32 H 2.150548 2.098097 3.120523 8.961616 16.437958 33 H 2.148720 3.232980 2.134387 6.598794 14.031885 34 H 4.244624 4.190628 3.662532 5.768301 13.119301 35 H 6.707053 5.605752 6.057495 7.739565 14.261062 36 H 6.276582 4.756208 4.183676 2.555970 9.718706 37 H 9.202994 8.888427 7.684138 3.342444 7.709508 38 H 11.148684 10.562865 9.438497 4.076106 5.629025 39 H 13.419389 12.629442 11.589286 5.821542 3.485671 40 H 12.674224 11.241522 10.572339 4.849556 3.492413 41 H 10.209660 8.828052 8.127857 2.459761 5.652854 42 H 4.202237 2.488339 2.049030 4.796488 12.001163 43 H 3.982130 3.227089 2.077734 4.588508 11.856013 11 12 13 14 15 11 C 0.000000 12 C 2.085676 0.000000 13 C 3.461368 2.519056 0.000000 14 C 4.318617 3.262773 1.546100 0.000000 15 C 4.170202 3.764915 2.559707 1.567953 0.000000 16 C 4.321356 3.948723 3.586283 2.568735 1.398099 17 C 4.815007 4.946566 4.732118 3.842517 2.402981 18 C 5.223454 5.715454 5.120616 4.372419 2.804479 19 C 5.045042 5.539663 4.429982 3.844076 2.399779 20 C 4.520536 4.644954 3.159428 2.586018 1.395321 21 C 5.670269 4.647166 2.502149 1.474649 2.423182 22 C 6.837263 5.532322 3.586469 2.569125 3.607589 23 C 8.838177 7.202071 5.657720 4.737647 5.835776 24 C 9.032692 7.622920 5.701575 4.793162 5.750002 25 C 10.393894 9.047456 7.018654 6.159615 7.021287 26 C 11.504010 10.017545 8.136593 7.296558 8.234901 27 C 12.768010 11.339503 9.370891 8.554070 9.427652 28 C 13.031090 11.778706 9.631067 8.835393 9.575512 29 C 12.068076 10.972110 8.712282 7.928154 8.559634 30 C 10.726032 9.602124 7.372672 6.555635 7.230278 31 C 14.403605 13.186383 11.002643 10.229187 10.928213 32 H 1.081458 3.129439 4.448230 5.275717 4.922311 33 H 3.146233 1.080345 2.850905 3.371417 4.158758 34 H 4.455762 3.705159 3.813631 2.793217 2.178277 35 H 6.030154 6.684642 6.197665 5.454405 3.886986 36 H 5.949846 5.256387 2.906362 2.193074 2.667808 37 H 9.666854 7.922921 6.571466 5.683912 6.796641 38 H 11.477532 9.852110 8.177799 7.344816 8.377846 39 H 13.637503 12.126002 10.251566 9.443936 10.362978 40 H 12.457151 11.511946 9.164958 8.420557 8.928192 41 H 10.017407 9.055428 6.735901 5.939120 6.487703 42 H 3.736774 3.333568 1.088271 2.173829 2.829870 43 H 4.104025 2.773889 1.093317 2.149679 3.492768 16 17 18 19 20 16 C 0.000000 17 C 1.387032 0.000000 18 C 2.431419 1.398304 0.000000 19 C 2.765226 2.372099 1.374623 0.000000 20 C 2.401502 2.743488 2.393234 1.364242 0.000000 21 C 3.541986 4.678793 4.977864 4.248610 2.985237 22 C 4.479407 5.649629 6.067174 5.453350 4.276556 23 C 6.416213 7.601588 8.196940 7.750045 6.646896 24 C 6.523818 7.604256 7.967519 7.355782 6.287442 25 C 7.825841 8.815753 9.056523 8.387138 7.395544 26 C 8.951952 9.977303 10.310783 9.708962 8.709969 27 C 10.174411 11.136066 11.377145 10.733819 9.790560 28 C 10.407558 11.267635 11.337198 10.604382 9.740883 29 C 9.462670 10.259174 10.214480 9.412910 8.589737 30 C 8.138175 8.993083 9.018160 8.232732 7.341516 31 C 11.766211 12.577680 12.584907 11.834367 11.022730 32 H 4.976968 5.208881 5.468876 5.365342 5.076701 33 H 4.274423 5.415536 6.331841 6.206642 5.230432 34 H 1.083523 2.127426 3.396942 3.847031 3.400569 35 H 3.398763 2.147569 1.088888 2.172790 3.393170 36 H 3.945366 4.864276 4.851901 3.890050 2.679550 37 H 7.270159 8.458796 9.133162 8.758712 7.674042 38 H 9.000764 10.094871 10.567184 10.050500 9.009807 39 H 11.059613 12.045125 12.346292 11.744158 10.790356 40 H 9.875858 10.574243 10.388263 9.525871 8.792261 41 H 7.466552 8.253972 8.165788 7.308827 6.454647 42 H 4.057940 5.018149 5.108970 4.175643 2.920058 43 H 4.450869 5.689155 6.162754 5.481082 4.174961 21 22 23 24 25 21 C 0.000000 22 C 1.385618 0.000000 23 C 3.801123 2.430811 0.000000 24 C 3.534475 2.225602 1.396887 0.000000 25 C 4.808559 3.604184 2.549724 1.471176 0.000000 26 C 6.028740 4.732418 3.020583 2.508489 1.400810 27 C 7.224490 5.987718 4.404538 3.777300 2.421210 28 C 7.416302 6.330075 5.216350 4.266739 2.795793 29 C 6.468418 5.542916 4.965056 3.756577 2.421125 30 C 5.103432 4.158672 3.788822 2.477870 1.401241 31 C 8.795309 7.743778 6.621083 5.696577 4.225649 32 H 6.596654 7.815041 9.873629 10.022918 11.363969 33 H 4.659173 5.297365 6.655645 7.249092 8.695033 34 H 3.872132 4.587744 6.228746 6.566868 7.934978 35 H 6.002989 7.046390 9.118768 8.854824 9.878467 36 H 1.085027 2.090822 4.466289 3.874280 4.926333 37 H 4.847473 3.493495 1.081354 2.232988 2.939131 38 H 6.213798 4.849610 2.716682 2.745772 2.165549 39 H 8.161891 6.879155 5.061425 4.654634 3.405446 40 H 6.947576 6.183450 5.910340 4.625138 3.405610 41 H 4.467233 3.763336 4.058759 2.664708 2.146775 42 H 2.703323 3.910930 6.130532 5.934841 7.126253 43 H 2.781856 3.515313 5.260914 5.426633 6.739418 26 27 28 29 30 26 C 0.000000 27 C 1.385335 0.000000 28 C 2.410081 1.400829 0.000000 29 C 2.789097 2.426467 1.401087 0.000000 30 C 2.415441 2.789293 2.410122 1.384951 0.000000 31 C 3.716493 2.450407 1.429857 2.452856 3.717883 32 H 12.506049 13.753178 13.966869 12.959757 11.632441 33 H 9.551972 10.902837 11.458420 10.761570 9.391639 34 H 8.946830 10.225659 10.599775 9.767905 8.422641 35 H 11.128404 12.146135 12.050423 10.911072 9.772303 36 H 6.254259 7.322984 7.309388 6.214604 4.917720 37 H 2.890025 4.222915 5.269405 5.303262 4.312776 38 H 1.084954 2.130115 3.386108 3.873928 3.406018 39 H 2.148387 1.084527 2.156471 3.408048 3.873800 40 H 3.873739 3.408028 2.156646 1.084660 2.148190 41 H 3.393695 3.873462 3.397370 2.147890 1.084254 42 H 8.328253 9.476472 9.586685 8.567151 7.282490 43 H 7.747375 8.996653 9.356100 8.545418 7.221517 31 32 33 34 35 31 C 0.000000 32 H 15.325066 0.000000 33 H 12.877307 4.161699 0.000000 34 H 11.985931 5.185728 3.803818 0.000000 35 H 13.252681 6.130043 7.321352 4.266590 0.000000 36 H 8.625311 6.781328 5.438311 4.511946 5.822226 37 H 6.601645 10.717832 7.271419 6.973499 10.038078 38 H 4.578626 12.510225 9.282549 8.865720 11.415822 39 H 2.670244 14.642140 11.623717 11.043028 13.116628 40 H 2.673900 13.297949 11.388685 10.281964 11.024785 41 H 4.597786 10.877858 8.956176 7.864975 8.906972 42 H 10.908499 4.577652 3.834857 4.520376 6.147595 43 H 10.729841 5.130812 2.771793 4.496645 7.246608 36 37 38 39 40 36 H 0.000000 37 H 5.544704 0.000000 38 H 6.611348 2.221236 0.000000 39 H 8.325626 4.668614 2.454210 0.000000 40 H 6.536157 6.328046 4.958532 4.301885 0.000000 41 H 4.104090 4.792572 4.298572 4.957983 2.482418 42 H 2.681811 7.107901 8.498883 10.409503 8.904354 43 H 3.326325 6.094609 7.705594 9.818591 9.076982 41 42 43 41 H 0.000000 42 H 6.541393 0.000000 43 H 6.706244 1.783535 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): 0.3177341 0.0584338 0.0553606 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 2805.3435785929 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 : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.92D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-102033.chk" B after Tr= 0.000683 -0.000466 0.000315 Rot= 1.000000 0.000009 -0.000003 -0.000027 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37044588. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1084. Iteration 1 A*A^-1 deviation from orthogonality is 2.06D-15 for 1707 220. Iteration 1 A^-1*A deviation from unit magnitude is 3.00D-15 for 2800. Iteration 1 A^-1*A deviation from orthogonality is 2.03D-15 for 1707 220. Error on total polarization charges = 0.00580 SCF Done: E(RPBE1PBE) = -1753.08832294 A.U. after 8 cycles NFock= 8 Conv=0.29D-08 -V/T= 2.0069 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 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 0.000004513 0.000010391 -0.000005659 2 9 -0.000005327 0.000000286 -0.000001101 3 9 -0.000004988 -0.000007523 -0.000003077 4 8 0.000034399 0.000038780 -0.000007129 5 1 -0.000030488 -0.000006824 0.000007592 6 7 0.000000643 0.000003599 -0.000004537 7 7 -0.000000953 0.000008945 0.000011468 8 7 0.000001422 0.000010616 -0.000015889 9 7 -0.000006548 0.000001965 0.000001397 10 7 -0.000000418 -0.000001974 -0.000008430 11 6 -0.000006277 -0.000020298 0.000011403 12 6 0.000002605 0.000004690 0.000003068 13 6 -0.000003496 0.000010200 -0.000004997 14 6 0.000005948 -0.000069380 0.000023786 15 6 -0.000018345 0.000037668 -0.000015196 16 6 -0.000004595 -0.000011639 0.000001449 17 6 0.000009381 0.000010211 0.000006545 18 6 0.000002311 -0.000005274 0.000003170 19 6 -0.000011754 -0.000009601 -0.000013082 20 6 0.000015797 -0.000002418 0.000016630 21 6 0.000004181 0.000013033 -0.000013858 22 6 -0.000003638 -0.000013282 0.000003116 23 6 -0.000001441 0.000001469 0.000009450 24 6 0.000002021 -0.000003344 -0.000004635 25 6 0.000003616 0.000001002 -0.000001801 26 6 -0.000003798 0.000006697 0.000005370 27 6 0.000003353 0.000001499 -0.000009596 28 6 -0.000001490 0.000001385 -0.000005492 29 6 0.000000773 -0.000008313 0.000001361 30 6 0.000003614 0.000000182 0.000001595 31 6 0.000004397 0.000002618 0.000015693 32 1 -0.000000685 0.000000709 -0.000001205 33 1 -0.000000140 -0.000004755 -0.000003982 34 1 0.000000923 -0.000000063 -0.000005629 35 1 -0.000001352 0.000002885 -0.000000358 36 1 0.000001709 0.000001474 0.000000690 37 1 0.000002622 -0.000002883 0.000000512 38 1 -0.000000418 -0.000004471 -0.000001228 39 1 0.000000539 -0.000002020 0.000003499 40 1 -0.000000158 0.000003060 0.000001221 41 1 0.000000400 0.000000646 -0.000001112 42 1 -0.000001158 0.000005255 0.000000290 43 1 0.000002299 -0.000005203 -0.000001315 ------------------------------------------------------------------- Cartesian Forces: Max 0.000069380 RMS 0.000011086 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000032141 RMS 0.000005043 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= -4.61D-08 DEPred=-4.84D-08 R= 9.53D-01 Trust test= 9.53D-01 RLast= 2.11D-03 DXMaxT set to 9.62D-02 ITU= 0 0 0 0 1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00198 0.00247 0.00924 0.01107 0.01189 Eigenvalues --- 0.01259 0.01499 0.01565 0.01696 0.01743 Eigenvalues --- 0.01795 0.01832 0.01993 0.02026 0.02062 Eigenvalues --- 0.02074 0.02080 0.02138 0.02144 0.02178 Eigenvalues --- 0.02182 0.02190 0.02208 0.02215 0.02234 Eigenvalues --- 0.02273 0.02287 0.02325 0.02339 0.02381 Eigenvalues --- 0.02506 0.02513 0.02539 0.03219 0.04459 Eigenvalues --- 0.05517 0.06273 0.06599 0.07104 0.07598 Eigenvalues --- 0.07929 0.08271 0.09466 0.12701 0.13297 Eigenvalues --- 0.15654 0.15851 0.15980 0.16000 0.16000 Eigenvalues --- 0.16000 0.16002 0.16008 0.16055 0.16158 Eigenvalues --- 0.16503 0.17368 0.20290 0.22023 0.22250 Eigenvalues --- 0.22890 0.23261 0.23586 0.23601 0.23707 Eigenvalues --- 0.23825 0.24091 0.24468 0.24932 0.24973 Eigenvalues --- 0.25012 0.25058 0.25271 0.25709 0.25890 Eigenvalues --- 0.27607 0.27968 0.30143 0.33021 0.34310 Eigenvalues --- 0.34470 0.34872 0.34987 0.35127 0.35319 Eigenvalues --- 0.35371 0.35434 0.35453 0.35520 0.35681 Eigenvalues --- 0.35798 0.35849 0.36283 0.36413 0.38411 Eigenvalues --- 0.40102 0.41046 0.41661 0.41781 0.42465 Eigenvalues --- 0.43829 0.43931 0.44639 0.45548 0.45863 Eigenvalues --- 0.46577 0.46705 0.46948 0.47437 0.48859 Eigenvalues --- 0.48945 0.49893 0.51712 0.52199 0.52428 Eigenvalues --- 0.53864 0.54283 0.55888 0.56336 0.57298 Eigenvalues --- 0.60538 0.68380 1.26903 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 12 11 10 9 8 7 6 5 4 RFO step: Lambda=-5.47596138D-08. 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 9 DidBck=F Rises=F RFO-DIIS coefs: 1.71226 -0.53533 -0.09368 -0.08325 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00102349 RMS(Int)= 0.00000031 Iteration 2 RMS(Cart)= 0.00000052 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34970 -0.00001 -0.00007 -0.00001 -0.00008 3.34962 R2 3.19901 0.00001 -0.00005 0.00003 -0.00002 3.19899 R3 2.53522 0.00000 0.00002 -0.00000 0.00002 2.53525 R4 2.57477 -0.00001 -0.00004 -0.00002 -0.00007 2.57471 R5 1.82563 0.00003 -0.00003 0.00005 0.00002 1.82566 R6 2.66182 -0.00003 -0.00005 -0.00005 -0.00010 2.66172 R7 2.56731 -0.00001 0.00001 -0.00002 -0.00001 2.56730 R8 2.49074 -0.00001 0.00004 -0.00002 0.00003 2.49076 R9 2.55154 -0.00001 0.00000 -0.00002 -0.00002 2.55152 R10 2.49368 0.00000 0.00000 0.00001 0.00001 2.49368 R11 2.54650 0.00000 -0.00004 0.00001 -0.00003 2.54647 R12 2.71952 -0.00000 0.00003 -0.00001 0.00002 2.71954 R13 2.52873 0.00000 -0.00000 -0.00001 -0.00001 2.52872 R14 2.53695 -0.00000 0.00002 0.00000 0.00002 2.53697 R15 2.19545 -0.00001 0.00000 -0.00001 -0.00000 2.19545 R16 2.04366 0.00000 0.00001 -0.00000 0.00001 2.04366 R17 2.04156 0.00000 0.00000 0.00000 0.00001 2.04156 R18 2.92171 0.00000 -0.00002 0.00000 -0.00002 2.92169 R19 2.05653 0.00000 0.00000 0.00001 0.00001 2.05655 R20 2.06607 0.00000 0.00000 0.00001 0.00001 2.06608 R21 2.96300 0.00002 0.00001 0.00010 0.00011 2.96311 R22 2.78668 -0.00001 -0.00005 -0.00001 -0.00007 2.78662 R23 2.64203 0.00001 0.00001 0.00001 0.00002 2.64204 R24 2.63677 -0.00001 0.00001 -0.00002 -0.00001 2.63676 R25 2.62111 -0.00000 -0.00001 0.00000 -0.00001 2.62110 R26 2.04756 0.00000 0.00000 -0.00000 0.00000 2.04756 R27 2.64241 -0.00001 -0.00000 -0.00001 -0.00001 2.64240 R28 2.59766 -0.00001 0.00000 -0.00003 -0.00002 2.59764 R29 2.05770 0.00000 0.00000 0.00000 0.00000 2.05770 R30 2.57804 0.00001 0.00002 0.00000 0.00002 2.57806 R31 2.61844 0.00000 0.00002 0.00001 0.00003 2.61847 R32 2.05040 0.00000 0.00001 -0.00000 0.00001 2.05042 R33 2.63973 -0.00000 0.00001 -0.00001 0.00000 2.63974 R34 2.04346 0.00000 0.00001 0.00000 0.00001 2.04347 R35 2.78012 -0.00000 -0.00002 0.00000 -0.00001 2.78011 R36 2.64715 -0.00000 -0.00000 0.00000 -0.00000 2.64715 R37 2.64796 -0.00000 -0.00002 0.00001 -0.00002 2.64795 R38 2.61790 -0.00000 0.00002 -0.00002 0.00001 2.61791 R39 2.05027 0.00000 -0.00000 0.00001 0.00001 2.05027 R40 2.64718 -0.00000 -0.00002 0.00000 -0.00001 2.64717 R41 2.04946 0.00000 -0.00000 0.00001 0.00001 2.04946 R42 2.64767 -0.00000 -0.00001 -0.00000 -0.00001 2.64766 R43 2.70204 0.00001 0.00002 0.00001 0.00002 2.70206 R44 2.61718 0.00000 0.00002 -0.00001 0.00002 2.61720 R45 2.04971 0.00000 -0.00001 0.00001 0.00000 2.04971 R46 2.04894 0.00000 0.00000 0.00000 0.00000 2.04895 A1 1.55431 0.00000 0.00001 0.00000 0.00002 1.55433 A2 1.89888 0.00000 0.00004 0.00001 0.00005 1.89893 A3 1.78667 -0.00001 0.00001 -0.00003 -0.00002 1.78665 A4 1.78446 -0.00001 0.00002 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1.98506 0.00000 0.00016 -0.00003 0.00013 1.98519 D42 -1.09145 0.00000 0.00007 0.00012 0.00019 -1.09126 D43 -2.18448 -0.00000 0.00015 -0.00014 0.00002 -2.18446 D44 1.02220 -0.00000 0.00006 0.00001 0.00008 1.02228 D45 0.09746 -0.00000 -0.00050 -0.00001 -0.00051 0.09695 D46 -3.02815 0.00000 -0.00038 0.00005 -0.00034 -3.02849 D47 -1.96241 -0.00001 -0.00058 -0.00010 -0.00067 -1.96308 D48 1.19517 -0.00001 -0.00046 -0.00004 -0.00050 1.19467 D49 2.22156 0.00000 -0.00056 0.00005 -0.00050 2.22106 D50 -0.90405 0.00001 -0.00044 0.00011 -0.00033 -0.90438 D51 -3.10311 0.00000 -0.00010 0.00009 -0.00001 -3.10312 D52 -0.03609 -0.00000 -0.00000 0.00001 0.00001 -0.03608 D53 -0.02474 -0.00000 -0.00001 -0.00006 -0.00007 -0.02481 D54 3.04227 -0.00000 0.00008 -0.00014 -0.00005 3.04222 D55 0.06370 -0.00000 0.00019 -0.00006 0.00013 0.06383 D56 -3.12419 -0.00000 0.00024 -0.00014 0.00010 -3.12409 D57 -3.01365 0.00000 0.00010 0.00009 0.00019 -3.01346 D58 0.08165 -0.00000 0.00015 0.00001 0.00016 0.08181 D59 -3.14082 0.00000 -0.00012 0.00007 -0.00005 -3.14088 D60 -0.06687 0.00000 -0.00012 0.00005 -0.00008 -0.06695 D61 0.07245 0.00000 -0.00022 0.00015 -0.00007 0.07238 D62 -3.13679 0.00000 -0.00022 0.00012 -0.00010 -3.13688 D63 -3.10946 -0.00000 0.00012 -0.00002 0.00011 -3.10935 D64 0.10615 -0.00000 0.00022 -0.00007 0.00016 0.10631 D65 0.10063 0.00000 0.00012 0.00001 0.00013 0.10076 D66 -2.96695 -0.00000 0.00022 -0.00004 0.00018 -2.96676 D67 -0.04305 -0.00000 0.00001 -0.00005 -0.00004 -0.04309 D68 3.02096 -0.00000 -0.00009 0.00000 -0.00009 3.02086 D69 3.04657 -0.00000 -0.00010 -0.00004 -0.00014 3.04643 D70 -0.04758 0.00000 -0.00015 0.00005 -0.00011 -0.04768 D71 0.08316 0.00000 0.00005 0.00012 0.00017 0.08334 D72 -3.11446 0.00000 0.00014 0.00011 0.00025 -3.11421 D73 -3.07413 0.00000 -0.00006 0.00006 0.00000 -3.07413 D74 0.01143 0.00000 0.00002 0.00005 0.00007 0.01150 D75 0.00850 0.00000 -0.00004 0.00005 0.00002 0.00852 D76 3.13784 0.00000 0.00003 0.00003 0.00006 3.13790 D77 -3.12241 -0.00000 -0.00013 -0.00002 -0.00015 -3.12256 D78 0.00693 -0.00000 -0.00007 -0.00004 -0.00011 0.00682 D79 -3.05805 -0.00001 -0.00070 -0.00032 -0.00102 -3.05907 D80 0.08292 -0.00000 -0.00070 -0.00029 -0.00099 0.08193 D81 0.09640 -0.00001 -0.00077 -0.00029 -0.00106 0.09534 D82 -3.04582 -0.00000 -0.00077 -0.00027 -0.00103 -3.04686 D83 -3.13858 0.00000 -0.00003 0.00001 -0.00002 -3.13860 D84 0.01065 -0.00000 -0.00009 -0.00002 -0.00011 0.01054 D85 0.00364 -0.00000 -0.00003 -0.00002 -0.00005 0.00359 D86 -3.13032 -0.00000 -0.00010 -0.00004 -0.00014 -3.13046 D87 3.13890 -0.00000 0.00002 -0.00001 0.00002 3.13892 D88 -0.00175 -0.00000 0.00003 -0.00001 0.00002 -0.00174 D89 -0.00330 0.00000 0.00003 0.00002 0.00005 -0.00326 D90 3.13923 0.00000 0.00003 0.00001 0.00005 3.13927 D91 -0.00137 0.00000 0.00002 0.00000 0.00002 -0.00135 D92 -3.14028 -0.00000 -0.00001 0.00000 -0.00001 -3.14029 D93 3.13274 0.00000 0.00008 0.00003 0.00011 3.13285 D94 -0.00617 0.00000 0.00005 0.00002 0.00007 -0.00609 D95 -0.00128 0.00000 0.00000 0.00001 0.00002 -0.00127 D96 -3.14158 0.00000 -0.00001 0.00001 -0.00000 -3.14158 D97 3.13764 0.00000 0.00003 0.00001 0.00005 3.13769 D98 -0.00265 0.00000 0.00001 0.00002 0.00003 -0.00262 D99 0.00162 -0.00000 -0.00001 -0.00001 -0.00002 0.00160 D100 -3.14078 -0.00000 -0.00001 -0.00001 -0.00001 -3.14080 D101 -3.14128 -0.00000 0.00001 -0.00001 -0.00000 -3.14128 D102 -0.00049 -0.00000 0.00001 -0.00001 0.00000 -0.00049 D103 0.00070 -0.00000 -0.00001 -0.00000 -0.00001 0.00069 D104 3.14134 0.00000 -0.00001 0.00000 -0.00001 3.14133 D105 -3.14008 -0.00000 -0.00001 -0.00001 -0.00002 -3.14010 D106 0.00056 -0.00000 -0.00002 0.00000 -0.00002 0.00054 Item Value Threshold Converged? Maximum Force 0.000032 0.000002 NO RMS Force 0.000005 0.000001 NO Maximum Displacement 0.005666 0.000006 NO RMS Displacement 0.001024 0.000004 NO Predicted change in Energy=-2.685769D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.188815 5.345299 7.723492 2 9 0 -0.333704 7.415018 1.482440 3 9 0 2.980036 10.160200 4.813539 4 8 0 2.742891 5.924453 5.047885 5 1 0 1.793983 5.746873 5.010725 6 7 0 5.127732 6.100646 1.595848 7 7 0 4.905352 8.156186 2.514562 8 7 0 4.749478 7.196613 3.451570 9 7 0 1.894457 7.714552 8.751911 10 7 0 -0.118616 9.172220 15.934521 11 6 0 5.130055 7.448267 1.423826 12 6 0 4.880155 5.981022 2.884904 13 6 0 4.434615 7.539199 4.813390 14 6 0 2.940924 7.315666 5.144026 15 6 0 2.030515 8.099426 4.136290 16 6 0 1.212083 7.398007 3.245849 17 6 0 0.446759 8.103457 2.329083 18 6 0 0.412562 9.501331 2.324683 19 6 0 1.258653 10.162108 3.183204 20 6 0 2.070913 9.491498 4.050209 21 6 0 2.590944 7.835573 6.478828 22 6 0 2.218312 7.113365 7.601120 23 6 0 1.740895 5.493242 9.349271 24 6 0 1.635671 6.832914 9.730718 25 6 0 1.261958 7.312471 11.070383 26 6 0 1.079177 6.430714 12.143398 27 6 0 0.723787 6.904944 13.395583 28 6 0 0.546324 8.280268 13.593812 29 6 0 0.729761 9.170980 12.527974 30 6 0 1.084644 8.686547 11.279977 31 6 0 0.179533 8.773106 14.884975 32 1 0 5.308415 7.923234 0.468760 33 1 0 4.786662 5.062562 3.446013 34 1 0 1.203286 6.315531 3.199032 35 1 0 -0.322754 10.007589 1.701230 36 1 0 2.609534 8.912452 6.610290 37 1 0 1.565970 4.611867 9.950866 38 1 0 1.219907 5.362941 12.012294 39 1 0 0.584693 6.218067 14.223266 40 1 0 0.592347 10.235418 12.684756 41 1 0 1.228933 9.366808 10.448088 42 1 0 4.694825 8.586182 4.956445 43 1 0 5.024521 6.917183 5.491962 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.042555 0.000000 3 F 5.681296 5.441793 0.000000 4 O 2.793079 4.939597 4.248847 0.000000 5 H 2.770606 4.445060 4.574173 0.966095 0.000000 6 N 6.837822 5.618516 5.607683 4.199414 4.785439 7 N 6.512574 5.390947 3.606689 4.009314 4.660068 8 N 5.313538 5.455631 3.710624 2.862343 3.642480 9 N 2.599549 7.609181 4.761349 4.200488 4.228278 10 N 9.348292 14.560106 11.586802 11.715590 11.606910 11 C 7.263550 5.464174 4.844308 4.599388 5.185553 12 C 5.573095 5.586374 4.979519 3.041314 3.754783 13 C 4.280831 5.817861 2.997573 2.350388 3.197547 14 C 3.331916 4.913275 2.863935 1.408522 1.947910 15 C 4.525295 3.619512 2.367920 2.463532 2.520931 16 C 5.021644 2.345070 3.634972 2.786049 2.485888 17 C 6.304113 1.341594 4.101244 4.172788 3.815718 18 C 7.040939 2.370441 3.635991 5.063626 4.818620 19 C 6.684390 3.602041 2.370898 4.861863 4.808400 20 C 5.540566 4.085020 1.362476 3.764401 3.875757 21 C 2.812892 5.804681 2.885909 2.392293 2.674536 22 C 1.772542 6.636417 4.199289 2.864909 2.959308 23 C 1.692831 8.359678 6.624864 4.437551 4.346277 24 C 2.558891 8.500081 6.087429 4.896954 4.845914 25 C 3.991304 9.720355 7.085862 6.355331 6.281210 26 C 4.684548 10.799126 8.440922 7.305515 7.200945 27 C 6.062295 11.970858 9.451922 8.644200 8.531840 28 C 6.765536 12.174089 9.303241 9.132778 9.035714 29 C 6.312505 11.234687 8.096592 8.399069 8.328632 30 C 5.003171 9.980993 6.897752 7.015547 6.960486 31 C 8.189867 13.480941 10.545173 10.557176 10.453007 32 H 8.307153 5.754940 5.413176 5.616532 6.141435 33 H 5.012542 5.967228 5.578525 2.736029 3.445683 34 H 4.731106 2.553017 4.532654 2.437536 1.988599 35 H 8.019512 2.601810 4.540724 6.104939 5.795433 36 H 3.760427 6.099164 2.218661 3.374467 3.639316 37 H 2.426325 9.120343 7.692575 5.210302 5.073975 38 H 4.396921 10.839859 8.828013 7.151067 7.035548 39 H 6.751444 12.829840 10.479553 9.430357 9.303511 40 H 7.146755 11.588965 8.225738 9.029454 8.971160 41 H 4.951498 9.307748 5.953484 6.580582 6.556534 42 H 4.943679 6.223057 2.332050 3.302000 4.059495 43 H 3.935959 6.710788 3.893242 2.527559 3.469522 6 7 8 9 10 6 N 0.000000 7 N 2.262462 0.000000 8 N 2.188133 1.350208 0.000000 9 N 8.016733 6.940105 6.042601 0.000000 10 N 15.574219 14.365510 13.543465 7.600470 0.000000 11 C 1.358558 1.319601 2.078440 8.015038 15.526778 12 C 1.318055 2.206610 1.347534 6.807444 14.334014 13 C 3.591994 2.426288 1.439117 4.689894 12.127582 14 C 4.341425 3.388146 2.479809 3.777703 11.368481 15 C 4.476798 3.301198 2.945619 4.633638 12.040262 16 C 4.442743 3.840554 3.549091 5.557208 12.881032 17 C 5.143967 4.462761 4.538253 6.595437 13.659057 18 C 5.859069 4.693679 5.038892 6.833582 13.624175 19 C 5.829661 4.215355 4.588250 6.115985 12.863624 20 C 5.183234 3.489314 3.577650 5.029381 12.088542 21 C 5.769642 4.601596 3.772511 2.380472 9.926654 22 C 6.749342 5.846429 4.861327 1.338143 8.896386 23 C 8.482639 7.988636 6.836368 2.305350 7.769053 24 C 8.882951 8.032109 7.018246 1.342505 6.858356 25 C 10.304346 9.337464 8.379888 2.436603 5.387439 26 C 11.302679 10.503873 9.466023 3.716868 4.829408 27 C 12.620435 11.723810 10.731946 4.856915 3.506621 28 C 13.026557 11.906565 11.032039 5.057816 2.591649 29 C 12.177048 10.896504 10.121135 4.211455 3.510599 30 C 10.808136 9.576617 8.771252 2.826957 4.832028 31 C 14.430094 13.256737 12.413400 6.455693 1.161779 32 H 2.150535 2.098102 3.120504 8.961543 16.437834 33 H 2.148734 3.232986 2.134383 6.599278 14.032601 34 H 4.244721 4.190681 3.662726 5.767967 13.118719 35 H 6.706945 5.605559 6.057460 7.738614 14.259246 36 H 6.276320 4.755807 4.183416 2.555943 9.718620 37 H 9.203746 8.888885 7.684822 3.342462 7.709655 38 H 11.149783 10.563694 9.439609 4.076173 5.629042 39 H 13.420309 12.630050 11.590187 5.821570 3.485693 40 H 12.673986 11.240910 10.572029 4.849486 3.492396 41 H 10.209339 8.827372 8.127438 2.459652 5.652849 42 H 4.202250 2.488375 2.049033 4.796599 12.001284 43 H 3.982096 3.227110 2.077722 4.589157 11.856816 11 12 13 14 15 11 C 0.000000 12 C 2.085667 0.000000 13 C 3.461365 2.519023 0.000000 14 C 4.318538 3.262748 1.546092 0.000000 15 C 4.169966 3.764844 2.559691 1.568010 0.000000 16 C 4.321203 3.948783 3.586340 2.568803 1.398108 17 C 4.814772 4.946582 4.732142 3.842574 2.402977 18 C 5.223155 5.715401 5.120599 4.372463 2.804466 19 C 5.044611 5.539471 4.429886 3.844098 2.399750 20 C 4.520070 4.644698 3.159273 2.586039 1.395315 21 C 5.670110 4.647165 2.502129 1.474614 2.423053 22 C 6.837351 5.532658 3.586750 2.569125 3.607303 23 C 8.838620 7.202841 5.658294 4.737656 5.835344 24 C 9.032931 7.623488 5.702021 4.793170 5.749572 25 C 10.394069 9.047993 7.019054 6.159597 7.020799 26 C 11.504532 10.018451 8.137366 7.296605 8.234283 27 C 12.768452 11.340344 9.371583 8.554097 9.427027 28 C 13.031169 11.779191 9.631397 8.835352 9.574980 29 C 12.067826 10.972256 8.712260 7.928059 8.559238 30 C 10.725782 9.602240 7.372616 6.555530 7.229913 31 C 14.403660 13.186861 11.002958 10.229150 10.927681 32 H 1.081461 3.129432 4.448238 5.275630 4.922037 33 H 3.146228 1.080349 2.850858 3.371421 4.158771 34 H 4.455778 3.705393 3.813791 2.793324 2.178312 35 H 6.029942 6.684653 6.197665 5.454437 3.886963 36 H 5.949476 5.256187 2.906130 2.193051 2.667761 37 H 9.667382 7.923776 6.572066 5.683902 6.796188 38 H 11.478393 9.853359 8.178916 7.344940 8.377164 39 H 13.638159 12.127063 10.252466 9.444001 10.362287 40 H 12.456626 11.511832 9.164662 8.420413 8.927881 41 H 10.016829 9.055204 6.735457 5.938953 6.487495 42 H 3.736800 3.333539 1.088277 2.173836 2.829864 43 H 4.104012 2.773804 1.093322 2.149703 3.492795 16 17 18 19 20 16 C 0.000000 17 C 1.387025 0.000000 18 C 2.431409 1.398299 0.000000 19 C 2.765202 2.372075 1.374610 0.000000 20 C 2.401518 2.743503 2.393253 1.364251 0.000000 21 C 3.541875 4.678640 4.977652 4.248400 2.985081 22 C 4.479052 5.649164 6.066622 5.452867 4.276238 23 C 6.415569 7.600727 8.195979 7.749274 6.646429 24 C 6.523211 7.603420 7.966542 7.354972 6.286945 25 C 7.825160 8.814790 9.055376 8.386180 7.394958 26 C 8.950961 9.975911 10.309230 9.707759 8.709285 27 C 10.173429 11.134658 11.375540 10.732562 9.789843 28 C 10.406823 11.266556 11.335879 10.603277 9.740216 29 C 9.462236 10.258512 10.213564 9.412055 8.589175 30 C 8.137800 8.992518 9.017364 8.231967 7.340995 31 C 11.765472 12.576576 12.583543 11.833228 11.022049 32 H 4.976748 5.208549 5.468474 5.364824 5.076185 33 H 4.274575 5.415657 6.331888 6.206552 5.230279 34 H 1.083524 2.127398 3.396918 3.847008 3.400595 35 H 3.398748 2.147573 1.088890 2.172779 3.393183 36 H 3.945361 4.864237 4.851792 3.889915 2.679444 37 H 7.269461 8.457861 9.132134 8.757903 7.673559 38 H 8.999562 10.093203 10.565409 10.049195 9.009106 39 H 11.058461 12.043476 12.344461 11.742770 10.789591 40 H 9.875623 10.573855 10.387604 9.525168 8.791756 41 H 7.466506 8.253854 8.165431 7.308346 6.454250 42 H 4.058003 5.018179 5.108957 4.175548 2.919893 43 H 4.450944 5.689196 6.162762 5.481027 4.174871 21 22 23 24 25 21 C 0.000000 22 C 1.385632 0.000000 23 C 3.801123 2.430793 0.000000 24 C 3.534495 2.225603 1.396888 0.000000 25 C 4.808556 3.604170 2.549745 1.471169 0.000000 26 C 6.028799 4.732434 3.020574 2.508481 1.400809 27 C 7.224530 5.987724 4.404549 3.777295 2.421211 28 C 7.416280 6.330052 5.216382 4.266732 2.795793 29 C 6.468344 5.542874 4.965109 3.756577 2.421128 30 C 5.103344 4.158616 3.788863 2.477859 1.401233 31 C 8.795293 7.743766 6.621132 5.696582 4.225661 32 H 6.596458 7.815062 9.873983 10.023059 11.364033 33 H 4.659264 5.297843 6.656624 7.249856 8.695784 34 H 3.872104 4.587505 6.228212 6.566397 7.934450 35 H 6.002727 7.045726 9.117593 8.853624 9.877044 36 H 1.085033 2.090817 4.466268 3.874269 4.926290 37 H 4.847463 3.493472 1.081359 2.233019 2.939218 38 H 6.213927 4.849665 2.716634 2.745773 2.165556 39 H 8.161965 6.879178 5.061423 4.654630 3.405449 40 H 6.947458 6.183391 5.910402 4.625137 3.405613 41 H 4.467077 3.763257 4.058820 2.664709 2.146774 42 H 2.703217 3.911088 6.130978 5.935154 7.126510 43 H 2.782021 3.515941 5.261999 5.427565 6.740320 26 27 28 29 30 26 C 0.000000 27 C 1.385339 0.000000 28 C 2.410080 1.400823 0.000000 29 C 2.789095 2.426459 1.401081 0.000000 30 C 2.415431 2.789286 2.410121 1.384960 0.000000 31 C 3.716505 2.450415 1.429870 2.452857 3.717894 32 H 12.506448 13.753490 13.966817 12.959382 11.632081 33 H 9.553104 10.903911 11.459142 10.761950 9.391975 34 H 8.945969 10.224822 10.599210 9.767650 8.422438 35 H 11.126469 12.144116 12.048753 10.909908 9.771300 36 H 6.254303 7.323001 7.309315 6.214449 4.917550 37 H 2.890046 4.222978 5.269525 5.303418 4.312914 38 H 1.084957 2.130116 3.386105 3.873929 3.406015 39 H 2.148391 1.084530 2.156468 3.408042 3.873796 40 H 3.873738 3.408021 2.156644 1.084662 2.148200 41 H 3.393693 3.873458 3.397367 2.147893 1.084257 42 H 8.328940 9.477065 9.586853 8.566900 7.282207 43 H 7.748806 8.997982 9.356934 8.545761 7.221800 31 32 33 34 35 31 C 0.000000 32 H 15.324979 0.000000 33 H 12.878030 4.161695 0.000000 34 H 11.985367 5.185670 3.804145 0.000000 35 H 13.250939 6.129729 7.321455 4.266557 0.000000 36 H 8.625239 6.780921 5.438216 4.512008 5.822071 37 H 6.601784 10.718273 7.272489 6.972896 10.036812 38 H 4.578635 12.510962 9.284027 8.864609 11.413614 39 H 2.670250 14.642663 11.625013 11.042006 13.114317 40 H 2.673900 13.297295 11.388814 10.281912 11.023935 41 H 4.597792 10.877181 8.956173 7.865098 8.906507 42 H 10.908644 4.577697 3.834806 4.520531 6.147595 43 H 10.730660 5.130818 2.771661 4.496815 7.246627 36 37 38 39 40 36 H 0.000000 37 H 5.544683 0.000000 38 H 6.611486 2.221116 0.000000 39 H 8.325689 4.668639 2.454208 0.000000 40 H 6.535933 6.328224 4.958534 4.301881 0.000000 41 H 4.103803 4.792732 4.298577 4.957981 2.482419 42 H 2.681434 7.108386 8.499961 10.410338 8.903768 43 H 3.326246 6.095726 7.707495 9.820209 9.076956 41 42 43 41 H 0.000000 42 H 6.540637 0.000000 43 H 6.705992 1.783545 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): 0.3177362 0.0584354 0.0553645 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 2805.3718269194 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 : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.92D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-102033.chk" B after Tr= 0.001091 -0.000685 0.000431 Rot= 1.000000 0.000013 -0.000003 -0.000040 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= 36897147. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 254. Iteration 1 A*A^-1 deviation from orthogonality is 2.75D-15 for 941 571. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 254. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2919 849. Error on total polarization charges = 0.00580 SCF Done: E(RPBE1PBE) = -1753.08832297 A.U. after 8 cycles NFock= 8 Conv=0.34D-08 -V/T= 2.0069 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 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 0.000004613 -0.000002590 -0.000012597 2 9 -0.000001473 0.000004819 0.000006197 3 9 0.000002353 0.000008309 0.000007747 4 8 0.000018530 0.000016337 -0.000013950 5 1 -0.000018804 -0.000002909 0.000006170 6 7 0.000004455 0.000005175 0.000009379 7 7 0.000001273 0.000002576 0.000005440 8 7 -0.000002192 0.000009967 0.000005710 9 7 -0.000006625 -0.000002602 0.000002447 10 7 -0.000000027 -0.000001174 -0.000004225 11 6 -0.000007378 -0.000014340 -0.000000767 12 6 -0.000000702 -0.000003102 -0.000012333 13 6 0.000008011 0.000007416 -0.000010065 14 6 0.000012893 -0.000032428 0.000008364 15 6 -0.000011019 0.000021984 -0.000012738 16 6 -0.000005969 -0.000012384 0.000008970 17 6 0.000002478 -0.000002666 -0.000002824 18 6 0.000000677 0.000001136 0.000001427 19 6 -0.000001835 -0.000003621 -0.000003847 20 6 -0.000006197 -0.000007810 -0.000004752 21 6 -0.000005302 0.000015277 0.000007888 22 6 -0.000000695 0.000000524 -0.000002055 23 6 -0.000000953 0.000001034 0.000020848 24 6 0.000003062 -0.000003330 -0.000015016 25 6 0.000002642 -0.000006219 0.000000233 26 6 -0.000004786 0.000005569 0.000011258 27 6 0.000004828 -0.000006941 -0.000012074 28 6 -0.000003703 0.000007362 0.000006363 29 6 0.000003179 -0.000008739 -0.000007504 30 6 0.000000753 0.000011874 0.000007731 31 6 0.000004775 -0.000000934 0.000003413 32 1 -0.000001082 0.000000925 0.000000780 33 1 -0.000000003 -0.000002323 -0.000004986 34 1 0.000004330 -0.000000823 -0.000002441 35 1 0.000000193 0.000001799 -0.000000816 36 1 0.000001602 -0.000002758 -0.000001427 37 1 0.000002078 0.000001541 0.000000571 38 1 -0.000000299 -0.000001324 -0.000000337 39 1 0.000000813 -0.000000913 0.000002033 40 1 0.000000073 0.000002090 0.000000868 41 1 0.000000301 -0.000001360 0.000000359 42 1 -0.000002940 -0.000001278 0.000001074 43 1 -0.000001927 -0.000003146 -0.000000521 ------------------------------------------------------------------- Cartesian Forces: Max 0.000032428 RMS 0.000007463 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000018722 RMS 0.000003737 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= -3.05D-08 DEPred=-2.69D-08 R= 1.14D+00 Trust test= 1.14D+00 RLast= 2.61D-03 DXMaxT set to 9.62D-02 ITU= 0 0 0 0 0 1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00178 0.00244 0.00852 0.00948 0.01195 Eigenvalues --- 0.01248 0.01500 0.01562 0.01718 0.01759 Eigenvalues --- 0.01796 0.01836 0.01996 0.02031 0.02070 Eigenvalues --- 0.02075 0.02087 0.02138 0.02144 0.02178 Eigenvalues --- 0.02182 0.02192 0.02208 0.02215 0.02238 Eigenvalues --- 0.02269 0.02288 0.02331 0.02355 0.02425 Eigenvalues --- 0.02511 0.02525 0.02534 0.03409 0.04507 Eigenvalues --- 0.05513 0.06253 0.06655 0.06980 0.07716 Eigenvalues --- 0.08015 0.08255 0.09527 0.12722 0.13242 Eigenvalues --- 0.15657 0.15955 0.15980 0.16000 0.16000 Eigenvalues --- 0.16002 0.16004 0.16023 0.16052 0.16123 Eigenvalues --- 0.16476 0.17397 0.20681 0.22038 0.22150 Eigenvalues --- 0.22760 0.23029 0.23521 0.23614 0.23745 Eigenvalues --- 0.23891 0.24064 0.24547 0.24948 0.24969 Eigenvalues --- 0.25007 0.25039 0.25305 0.25788 0.25879 Eigenvalues --- 0.27881 0.28073 0.30572 0.33439 0.34310 Eigenvalues --- 0.34597 0.34883 0.34954 0.35245 0.35320 Eigenvalues --- 0.35369 0.35388 0.35457 0.35520 0.35725 Eigenvalues --- 0.35836 0.35867 0.36341 0.36949 0.39111 Eigenvalues --- 0.40599 0.41237 0.41270 0.41849 0.42470 Eigenvalues --- 0.43686 0.43891 0.44661 0.45537 0.46097 Eigenvalues --- 0.46549 0.46709 0.47018 0.47509 0.48721 Eigenvalues --- 0.49357 0.50393 0.51696 0.52403 0.53623 Eigenvalues --- 0.54083 0.54263 0.55318 0.56581 0.58370 Eigenvalues --- 0.60851 0.69897 1.26804 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 13 12 11 10 9 8 7 6 5 4 RFO step: Lambda=-3.25451622D-08. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.84186 -0.84186 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00086003 RMS(Int)= 0.00000024 Iteration 2 RMS(Cart)= 0.00000041 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34962 0.00000 -0.00007 0.00002 -0.00005 3.34957 R2 3.19899 0.00001 -0.00002 0.00004 0.00002 3.19901 R3 2.53525 -0.00001 0.00002 -0.00001 0.00001 2.53525 R4 2.57471 0.00001 -0.00006 0.00002 -0.00004 2.57467 R5 1.82566 0.00002 0.00002 0.00001 0.00003 1.82569 R6 2.66172 -0.00001 -0.00008 -0.00001 -0.00010 2.66163 R7 2.56730 -0.00001 -0.00001 -0.00001 -0.00002 2.56728 R8 2.49076 -0.00001 0.00002 -0.00001 0.00001 2.49078 R9 2.55152 -0.00001 -0.00001 0.00000 -0.00001 2.55151 R10 2.49368 0.00000 0.00001 0.00001 0.00001 2.49370 R11 2.54647 0.00001 -0.00002 0.00002 -0.00001 2.54646 R12 2.71954 -0.00001 0.00002 -0.00000 0.00001 2.71955 R13 2.52872 -0.00000 -0.00001 -0.00000 -0.00001 2.52872 R14 2.53697 -0.00000 0.00002 -0.00000 0.00002 2.53698 R15 2.19545 -0.00000 -0.00000 -0.00000 -0.00000 2.19544 R16 2.04366 -0.00000 0.00000 -0.00000 0.00000 2.04367 R17 2.04156 -0.00000 0.00001 -0.00000 0.00000 2.04157 R18 2.92169 0.00000 -0.00001 0.00001 -0.00000 2.92169 R19 2.05655 -0.00000 0.00001 -0.00001 -0.00000 2.05655 R20 2.06608 0.00000 0.00001 -0.00000 0.00001 2.06609 R21 2.96311 0.00001 0.00009 0.00003 0.00012 2.96323 R22 2.78662 0.00001 -0.00006 0.00002 -0.00003 2.78658 R23 2.64204 0.00000 0.00001 -0.00001 0.00001 2.64205 R24 2.63676 -0.00000 -0.00001 -0.00000 -0.00001 2.63675 R25 2.62110 0.00000 -0.00001 0.00000 -0.00001 2.62109 R26 2.04756 0.00000 0.00000 -0.00000 0.00000 2.04757 R27 2.64240 0.00000 -0.00001 0.00001 0.00000 2.64240 R28 2.59764 -0.00001 -0.00002 -0.00000 -0.00002 2.59761 R29 2.05770 0.00000 0.00000 -0.00000 0.00000 2.05771 R30 2.57806 -0.00000 0.00001 -0.00001 0.00001 2.57807 R31 2.61847 0.00000 0.00002 0.00000 0.00003 2.61849 R32 2.05042 -0.00000 0.00001 -0.00001 0.00000 2.05042 R33 2.63974 -0.00000 0.00000 -0.00001 -0.00001 2.63972 R34 2.04347 -0.00000 0.00001 -0.00001 0.00000 2.04347 R35 2.78011 0.00001 -0.00001 0.00002 0.00001 2.78011 R36 2.64715 0.00000 -0.00000 0.00001 0.00000 2.64715 R37 2.64795 0.00001 -0.00001 0.00001 -0.00000 2.64794 R38 2.61791 -0.00001 0.00001 -0.00001 -0.00001 2.61791 R39 2.05027 0.00000 0.00000 -0.00000 0.00000 2.05027 R40 2.64717 0.00000 -0.00001 0.00001 -0.00000 2.64717 R41 2.04946 0.00000 0.00000 0.00000 0.00001 2.04947 R42 2.64766 0.00000 -0.00001 0.00000 -0.00001 2.64765 R43 2.70206 -0.00000 0.00002 -0.00001 0.00001 2.70207 R44 2.61720 -0.00001 0.00001 -0.00001 0.00000 2.61720 R45 2.04971 0.00000 0.00000 0.00000 0.00000 2.04972 R46 2.04895 -0.00000 0.00000 -0.00000 0.00000 2.04895 A1 1.55433 -0.00000 0.00001 0.00000 0.00001 1.55434 A2 1.89893 -0.00000 0.00004 -0.00002 0.00002 1.89895 A3 1.78665 0.00000 -0.00002 0.00001 -0.00000 1.78665 A4 1.78443 -0.00000 -0.00002 0.00002 0.00000 1.78443 A5 1.91567 -0.00000 0.00002 -0.00003 -0.00000 1.91566 A6 2.10921 -0.00000 0.00002 0.00001 0.00003 2.10924 A7 2.25738 0.00000 -0.00004 0.00002 -0.00003 2.25735 A8 1.95910 0.00000 -0.00000 0.00001 0.00001 1.95911 A9 2.01218 0.00000 0.00002 -0.00002 0.00000 2.01219 A10 2.15048 -0.00000 -0.00002 0.00001 -0.00000 2.15048 A11 2.12050 -0.00000 -0.00000 0.00000 0.00000 2.12050 A12 1.92582 0.00000 -0.00000 0.00001 0.00000 1.92582 A13 2.21600 -0.00001 -0.00000 -0.00002 -0.00002 2.21598 A14 2.14136 0.00000 0.00001 0.00001 0.00002 2.14138 A15 1.95986 0.00000 -0.00000 0.00002 0.00001 1.95987 A16 1.87664 0.00000 -0.00001 0.00003 0.00002 1.87665 A17 1.91116 -0.00000 -0.00003 -0.00001 -0.00004 1.91113 A18 1.91982 -0.00000 0.00001 -0.00000 0.00001 1.91983 A19 1.88208 -0.00000 0.00003 -0.00004 -0.00001 1.88207 A20 1.91425 0.00000 0.00000 0.00001 0.00001 1.91426 A21 1.83800 -0.00000 0.00006 -0.00002 0.00005 1.83805 A22 1.94787 -0.00000 0.00005 -0.00006 -0.00002 1.94785 A23 1.95698 0.00000 0.00007 0.00001 0.00008 1.95706 A24 1.92968 0.00000 -0.00005 0.00003 -0.00002 1.92966 A25 1.95185 0.00000 0.00001 0.00004 0.00006 1.95190 A26 1.84182 -0.00000 -0.00014 -0.00000 -0.00014 1.84168 A27 2.09259 -0.00001 0.00001 -0.00006 -0.00005 2.09254 A28 2.11943 0.00001 -0.00003 0.00004 0.00002 2.11944 A29 2.06938 0.00001 0.00002 0.00002 0.00004 2.06942 A30 2.08150 -0.00001 -0.00001 -0.00001 -0.00002 2.08149 A31 2.13350 0.00000 0.00004 -0.00002 0.00002 2.13352 A32 2.06585 0.00000 -0.00003 0.00003 -0.00000 2.06584 A33 2.06816 0.00000 -0.00000 0.00001 0.00000 2.06817 A34 2.09068 -0.00000 0.00000 -0.00001 -0.00001 2.09067 A35 2.12237 0.00000 -0.00000 0.00000 -0.00000 2.12237 A36 2.05278 0.00000 -0.00001 -0.00000 -0.00001 2.05277 A37 2.07499 0.00000 0.00001 0.00001 0.00001 2.07501 A38 2.15286 -0.00000 -0.00000 -0.00001 -0.00001 2.15286 A39 2.12597 0.00000 0.00003 0.00002 0.00005 2.12602 A40 2.06509 0.00001 0.00001 0.00003 0.00004 2.06513 A41 2.10839 -0.00000 0.00003 -0.00000 0.00002 2.10842 A42 2.10876 -0.00000 -0.00004 -0.00002 -0.00006 2.10870 A43 2.23092 -0.00000 0.00003 -0.00001 0.00001 2.23093 A44 2.04376 -0.00000 0.00000 -0.00000 0.00000 2.04376 A45 2.00840 0.00000 -0.00003 0.00002 -0.00001 2.00839 A46 1.96572 -0.00000 0.00001 -0.00001 -0.00000 1.96572 A47 2.18988 0.00000 -0.00000 0.00000 0.00000 2.18988 A48 2.12642 -0.00000 -0.00000 0.00001 0.00000 2.12642 A49 1.94550 -0.00000 -0.00001 -0.00001 -0.00002 1.94549 A50 2.10118 0.00000 -0.00003 0.00001 -0.00002 2.10116 A51 2.23645 0.00000 0.00004 -0.00000 0.00004 2.23649 A52 2.00006 0.00000 -0.00001 0.00001 -0.00000 2.00005 A53 2.09303 -0.00000 -0.00002 -0.00000 -0.00002 2.09301 A54 2.19003 -0.00000 0.00003 -0.00001 0.00003 2.19006 A55 2.12408 0.00000 -0.00000 0.00001 0.00001 2.12409 A56 2.08060 0.00000 0.00000 -0.00000 0.00000 2.08060 A57 2.07850 -0.00000 -0.00000 -0.00001 -0.00001 2.07849 A58 2.10641 0.00000 -0.00000 0.00001 0.00001 2.10642 A59 2.10599 -0.00000 0.00001 -0.00001 0.00000 2.10599 A60 2.07076 -0.00000 -0.00001 -0.00000 -0.00001 2.07075 A61 2.09035 0.00000 0.00000 0.00000 0.00000 2.09036 A62 2.10124 0.00000 -0.00000 0.00000 0.00000 2.10124 A63 2.09159 -0.00000 0.00000 -0.00001 -0.00000 2.09158 A64 2.09431 -0.00000 0.00000 -0.00001 -0.00001 2.09430 A65 2.09287 0.00000 0.00000 0.00000 0.00001 2.09287 A66 2.09601 0.00000 -0.00000 0.00001 0.00000 2.09601 A67 2.09056 0.00000 -0.00000 0.00001 0.00001 2.09057 A68 2.09132 -0.00000 0.00000 -0.00001 -0.00000 2.09131 A69 2.10130 -0.00000 0.00000 -0.00000 -0.00000 2.10130 A70 2.10623 -0.00000 0.00000 0.00000 0.00000 2.10623 A71 2.07560 -0.00000 0.00001 -0.00001 -0.00000 2.07560 A72 2.10136 0.00000 -0.00001 0.00001 -0.00000 2.10135 A73 3.14039 0.00000 0.00002 0.00001 0.00002 3.14041 A74 3.14145 -0.00000 -0.00003 0.00007 0.00004 3.14149 D1 -0.00439 -0.00000 0.00005 -0.00006 -0.00000 -0.00439 D2 3.08570 -0.00000 0.00011 -0.00008 0.00003 3.08573 D3 -0.00220 0.00000 -0.00004 0.00006 0.00002 -0.00217 D4 3.12981 0.00000 0.00009 0.00004 0.00013 3.12994 D5 -2.88079 -0.00000 0.00015 -0.00022 -0.00007 -2.88086 D6 -0.78631 -0.00000 0.00015 -0.00023 -0.00008 -0.78638 D7 1.27589 -0.00001 0.00005 -0.00027 -0.00021 1.27568 D8 0.00284 0.00000 -0.00003 0.00012 0.00009 0.00292 D9 3.13743 0.00000 -0.00001 0.00002 0.00001 3.13743 D10 -0.00576 -0.00000 0.00003 -0.00011 -0.00008 -0.00584 D11 3.13510 -0.00000 0.00000 -0.00003 -0.00002 3.13508 D12 -0.00477 0.00000 0.00001 -0.00000 0.00000 -0.00477 D13 -3.10411 0.00000 0.00006 -0.00001 0.00005 -3.10406 D14 0.00118 -0.00000 0.00002 -0.00007 -0.00006 0.00112 D15 -3.13354 0.00000 0.00000 0.00002 0.00002 -3.13352 D16 0.00700 0.00000 -0.00003 0.00008 0.00005 0.00705 D17 -3.13389 -0.00000 0.00000 -0.00000 -0.00000 -3.13390 D18 3.10169 0.00000 -0.00008 0.00008 -0.00000 3.10169 D19 -0.03920 0.00000 -0.00006 -0.00000 -0.00006 -0.03926 D20 1.78413 0.00000 -0.00011 0.00000 -0.00011 1.78402 D21 -0.33005 0.00000 -0.00011 -0.00002 -0.00013 -0.33018 D22 -2.40886 -0.00000 -0.00009 -0.00004 -0.00013 -2.40899 D23 -1.30604 0.00000 -0.00004 0.00000 -0.00004 -1.30609 D24 2.86296 0.00000 -0.00005 -0.00002 -0.00007 2.86289 D25 0.78415 -0.00000 -0.00003 -0.00004 -0.00007 0.78408 D26 0.01001 0.00000 -0.00006 0.00003 -0.00002 0.00998 D27 -3.08222 0.00000 -0.00011 0.00006 -0.00005 -3.08227 D28 -0.01197 0.00000 0.00003 0.00001 0.00004 -0.01193 D29 3.14109 -0.00000 -0.00001 -0.00002 -0.00003 3.14107 D30 1.14439 -0.00000 0.00011 -0.00034 -0.00023 1.14415 D31 -0.96208 -0.00000 0.00004 -0.00027 -0.00023 -0.96230 D32 -3.00898 0.00000 0.00024 -0.00032 -0.00008 -3.00905 D33 -3.04960 -0.00000 0.00010 -0.00030 -0.00020 -3.04980 D34 1.12712 0.00000 0.00003 -0.00023 -0.00019 1.12693 D35 -0.91978 0.00000 0.00023 -0.00027 -0.00004 -0.91982 D36 -0.96266 -0.00000 0.00012 -0.00032 -0.00019 -0.96285 D37 -3.06913 0.00000 0.00006 -0.00025 -0.00018 -3.06931 D38 1.16716 0.00000 0.00026 -0.00029 -0.00003 1.16713 D39 -0.05447 0.00000 0.00004 0.00009 0.00012 -0.05435 D40 -3.13091 0.00000 0.00009 -0.00001 0.00008 -3.13084 D41 1.98519 -0.00000 0.00011 0.00004 0.00015 1.98534 D42 -1.09126 -0.00000 0.00016 -0.00005 0.00011 -1.09115 D43 -2.18446 0.00000 0.00001 0.00011 0.00013 -2.18434 D44 1.02228 -0.00000 0.00007 0.00002 0.00008 1.02236 D45 0.09695 0.00000 -0.00043 0.00012 -0.00031 0.09664 D46 -3.02849 0.00000 -0.00028 0.00012 -0.00016 -3.02865 D47 -1.96308 0.00000 -0.00057 0.00011 -0.00046 -1.96354 D48 1.19467 0.00000 -0.00042 0.00011 -0.00031 1.19436 D49 2.22106 -0.00000 -0.00043 0.00005 -0.00037 2.22069 D50 -0.90438 -0.00000 -0.00028 0.00005 -0.00023 -0.90460 D51 -3.10312 0.00000 -0.00001 0.00002 0.00001 -3.10311 D52 -0.03608 -0.00000 0.00001 -0.00006 -0.00006 -0.03614 D53 -0.02481 0.00000 -0.00006 0.00011 0.00005 -0.02476 D54 3.04222 -0.00000 -0.00005 0.00003 -0.00002 3.04220 D55 0.06383 -0.00000 0.00011 -0.00014 -0.00003 0.06380 D56 -3.12409 -0.00000 0.00008 -0.00003 0.00005 -3.12404 D57 -3.01346 -0.00000 0.00016 -0.00023 -0.00007 -3.01353 D58 0.08181 -0.00000 0.00013 -0.00012 0.00001 0.08182 D59 -3.14088 0.00000 -0.00005 0.00004 -0.00000 -3.14088 D60 -0.06695 0.00000 -0.00007 -0.00001 -0.00008 -0.06703 D61 0.07238 0.00000 -0.00006 0.00012 0.00006 0.07244 D62 -3.13688 0.00000 -0.00008 0.00007 -0.00001 -3.13689 D63 -3.10935 -0.00000 0.00009 -0.00013 -0.00004 -3.10939 D64 0.10631 -0.00000 0.00013 -0.00008 0.00005 0.10636 D65 0.10076 -0.00000 0.00011 -0.00008 0.00003 0.10080 D66 -2.96676 -0.00000 0.00015 -0.00003 0.00013 -2.96664 D67 -0.04309 0.00000 -0.00003 0.00007 0.00003 -0.04306 D68 3.02086 0.00000 -0.00008 0.00001 -0.00006 3.02080 D69 3.04643 0.00000 -0.00012 0.00015 0.00003 3.04646 D70 -0.04768 0.00000 -0.00009 0.00003 -0.00005 -0.04774 D71 0.08334 0.00000 0.00015 0.00008 0.00023 0.08357 D72 -3.11421 0.00000 0.00021 0.00005 0.00026 -3.11395 D73 -3.07413 0.00000 0.00000 0.00009 0.00009 -3.07405 D74 0.01150 0.00000 0.00006 0.00005 0.00012 0.01162 D75 0.00852 -0.00000 0.00001 -0.00006 -0.00004 0.00848 D76 3.13790 -0.00000 0.00005 -0.00002 0.00003 3.13793 D77 -3.12256 -0.00000 -0.00013 -0.00003 -0.00016 -3.12272 D78 0.00682 -0.00000 -0.00009 0.00000 -0.00009 0.00673 D79 -3.05907 -0.00000 -0.00086 -0.00022 -0.00107 -3.06014 D80 0.08193 -0.00000 -0.00083 -0.00022 -0.00105 0.08088 D81 0.09534 -0.00000 -0.00090 -0.00026 -0.00115 0.09418 D82 -3.04686 -0.00000 -0.00087 -0.00026 -0.00113 -3.04799 D83 -3.13860 -0.00000 -0.00002 -0.00001 -0.00002 -3.13862 D84 0.01054 -0.00000 -0.00009 -0.00002 -0.00011 0.01043 D85 0.00359 -0.00000 -0.00004 -0.00000 -0.00004 0.00355 D86 -3.13046 -0.00000 -0.00012 -0.00002 -0.00013 -3.13059 D87 3.13892 0.00000 0.00001 0.00000 0.00002 3.13894 D88 -0.00174 -0.00000 0.00001 0.00000 0.00002 -0.00172 D89 -0.00326 0.00000 0.00004 0.00000 0.00004 -0.00322 D90 3.13927 0.00000 0.00004 -0.00000 0.00004 3.13931 D91 -0.00135 0.00000 0.00002 0.00000 0.00002 -0.00133 D92 -3.14029 -0.00000 -0.00001 -0.00000 -0.00001 -3.14030 D93 3.13285 0.00000 0.00009 0.00002 0.00011 3.13295 D94 -0.00609 0.00000 0.00006 0.00001 0.00007 -0.00602 D95 -0.00127 0.00000 0.00001 -0.00000 0.00001 -0.00126 D96 -3.14158 0.00000 -0.00000 -0.00000 -0.00000 -3.14158 D97 3.13769 0.00000 0.00004 0.00000 0.00004 3.13773 D98 -0.00262 0.00000 0.00003 0.00000 0.00003 -0.00259 D99 0.00160 -0.00000 -0.00002 0.00000 -0.00001 0.00158 D100 -3.14080 -0.00000 -0.00001 0.00000 -0.00001 -3.14081 D101 -3.14128 -0.00000 -0.00000 0.00000 -0.00000 -3.14128 D102 -0.00049 -0.00000 0.00000 0.00000 0.00000 -0.00048 D103 0.00069 -0.00000 -0.00001 -0.00000 -0.00001 0.00068 D104 3.14133 0.00000 -0.00001 -0.00000 -0.00001 3.14132 D105 -3.14010 -0.00000 -0.00001 -0.00000 -0.00001 -3.14011 D106 0.00054 -0.00000 -0.00001 0.00000 -0.00001 0.00053 Item Value Threshold Converged? Maximum Force 0.000019 0.000002 NO RMS Force 0.000004 0.000001 NO Maximum Displacement 0.005048 0.000006 NO RMS Displacement 0.000860 0.000004 NO Predicted change in Energy=-1.627267D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.189329 5.345276 7.723526 2 9 0 -0.334298 7.414568 1.483396 3 9 0 2.979963 10.160290 4.813553 4 8 0 2.743595 5.924478 5.047850 5 1 0 1.794694 5.746718 5.010965 6 7 0 5.127883 6.100700 1.595621 7 7 0 4.905005 8.156318 2.514036 8 7 0 4.749678 7.196861 3.451244 9 7 0 1.894730 7.714501 8.751874 10 7 0 -0.119125 9.172421 15.934205 11 6 0 5.129661 7.448281 1.423359 12 6 0 4.880603 5.981219 2.884754 13 6 0 4.434982 7.539542 4.813086 14 6 0 2.941416 7.315666 5.144054 15 6 0 2.030598 8.099365 4.136540 16 6 0 1.211996 7.397796 3.246366 17 6 0 0.446329 8.103124 2.329797 18 6 0 0.411898 9.500993 2.325417 19 6 0 1.258118 10.161881 3.183703 20 6 0 2.070780 9.491437 4.050464 21 6 0 2.591518 7.835535 6.478873 22 6 0 2.218776 7.113316 7.601140 23 6 0 1.741163 5.493197 9.349251 24 6 0 1.635802 6.832863 9.730657 25 6 0 1.261905 7.312459 11.070260 26 6 0 1.077724 6.430627 12.142977 27 6 0 0.722214 6.904901 13.395109 28 6 0 0.546014 8.280349 13.593594 29 6 0 0.730820 9.171130 12.528056 30 6 0 1.085818 8.686653 11.280105 31 6 0 0.179095 8.773238 14.884707 32 1 0 5.307648 7.923142 0.468168 33 1 0 4.787554 5.062810 3.446024 34 1 0 1.203356 6.315318 3.199546 35 1 0 -0.323732 10.007146 1.702246 36 1 0 2.610131 8.912411 6.610363 37 1 0 1.566311 4.611798 9.950834 38 1 0 1.217361 5.362735 12.011665 39 1 0 0.582021 6.217957 14.222554 40 1 0 0.594374 10.235667 12.685030 41 1 0 1.231151 9.366976 10.448449 42 1 0 4.694964 8.586604 4.955979 43 1 0 5.025179 6.917732 5.491598 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.042010 0.000000 3 F 5.681322 5.441807 0.000000 4 O 2.793193 4.939548 4.248867 0.000000 5 H 2.770357 4.445006 4.574216 0.966112 0.000000 6 N 6.837908 5.619099 5.607933 4.199258 4.785397 7 N 6.512730 5.390985 3.606864 4.009117 4.659921 8 N 5.313769 5.455881 3.710753 2.862250 3.642468 9 N 2.599522 7.608502 4.761302 4.200541 4.228070 10 N 9.348328 14.558923 11.586593 11.715673 11.606692 11 C 7.263628 5.464394 4.844544 4.599155 5.185387 12 C 5.573249 5.586904 4.979692 3.041219 3.754810 13 C 4.281171 5.817945 2.997566 2.350391 3.197576 14 C 3.331929 4.913299 2.864019 1.408471 1.947891 15 C 4.525117 3.619510 2.367922 2.463531 2.520956 16 C 5.021254 2.345074 3.634991 2.786002 2.485842 17 C 6.303657 1.341597 4.101253 4.172738 3.815678 18 C 7.040514 2.370438 3.635994 5.063587 4.818597 19 C 6.684074 3.602022 2.370899 4.861818 4.808375 20 C 5.540405 4.085049 1.362455 3.764393 3.875784 21 C 2.812883 5.804516 2.885944 2.392298 2.674479 22 C 1.772516 6.635943 4.199298 2.864971 2.959128 23 C 1.692842 8.358881 6.624874 4.437671 4.346017 24 C 2.558883 8.499235 6.087401 4.897044 4.845662 25 C 3.991310 9.719376 7.085779 6.355416 6.280960 26 C 4.684571 10.797622 8.440934 7.305624 7.200512 27 C 6.062318 11.969331 9.451883 8.644300 8.531439 28 C 6.765562 12.172979 9.303086 9.132865 9.035486 29 C 6.312521 11.234078 8.096335 8.399136 8.328570 30 C 5.003178 9.980503 6.897514 7.015614 6.960448 31 C 8.189901 13.479789 10.544995 10.557265 10.452787 32 H 8.307197 5.755075 5.413438 5.616272 6.141227 33 H 5.012742 5.967919 5.578694 2.736072 3.445865 34 H 4.730700 2.553019 4.532677 2.437482 1.988523 35 H 8.018998 2.601820 4.540714 6.104895 5.795395 36 H 3.760407 6.099097 2.218672 3.374463 3.639316 37 H 2.426322 9.119504 7.692583 5.210410 5.073707 38 H 4.396949 10.837995 8.828144 7.151200 7.034953 39 H 6.751472 12.828004 10.479572 9.430468 9.303011 40 H 7.146770 11.588686 8.225380 9.029508 8.971215 41 H 4.951503 9.307777 5.953130 6.580634 6.556682 42 H 4.944060 6.223021 2.331953 3.301998 4.059500 43 H 3.936517 6.710926 3.893178 2.527665 3.469627 6 7 8 9 10 6 N 0.000000 7 N 2.262460 0.000000 8 N 2.188137 1.350201 0.000000 9 N 8.016831 6.940287 6.042793 0.000000 10 N 15.574387 14.365767 13.543721 7.600461 0.000000 11 C 1.358548 1.319608 2.078442 8.015160 15.526978 12 C 1.318061 2.206600 1.347531 6.807555 14.334197 13 C 3.591999 2.426306 1.439123 4.690154 12.127880 14 C 4.341446 3.388122 2.479824 3.777696 11.368456 15 C 4.477064 3.301209 2.945766 4.633346 12.039836 16 C 4.443151 3.840570 3.549302 5.556712 12.880312 17 C 5.144479 4.462799 4.538476 6.594844 13.658076 18 C 5.859617 4.693798 5.039131 6.832986 13.623107 19 C 5.830118 4.215510 4.588454 6.115511 12.862781 20 C 5.183553 3.489410 3.577797 5.029090 12.088041 21 C 5.769657 4.601636 3.772545 2.380482 9.926638 22 C 6.749411 5.846563 4.861489 1.338140 8.896385 23 C 8.482789 7.988885 6.836675 2.305349 7.769103 24 C 8.883101 8.032361 7.018528 1.342514 6.858375 25 C 10.304510 9.337733 8.380175 2.436600 5.387454 26 C 11.303069 10.504409 9.466604 3.716909 4.829419 27 C 12.620799 11.724314 10.732481 4.856941 3.506638 28 C 13.026732 11.906838 11.032316 5.057813 2.591652 29 C 12.177021 10.896525 10.121139 4.211414 3.510592 30 C 10.808084 9.576608 8.771226 2.826901 4.832028 31 C 14.430272 13.257010 12.413672 6.455693 1.161778 32 H 2.150526 2.098110 3.120506 8.961658 16.438030 33 H 2.148728 3.232985 2.134393 6.599389 14.032785 34 H 4.245061 4.190634 3.662904 5.767500 13.118061 35 H 6.707592 5.605734 6.057737 7.737897 14.257885 36 H 6.276339 4.755840 4.183396 2.555945 9.718563 37 H 9.203869 8.889120 7.685118 3.342473 7.709779 38 H 11.150370 10.564459 9.440449 4.076257 5.629051 39 H 13.420807 12.630710 11.590890 5.821614 3.485715 40 H 12.673818 11.240745 10.571835 4.849425 3.492378 41 H 10.209096 8.827106 8.127134 2.459548 5.652841 42 H 4.202278 2.488443 2.049049 4.796946 12.001670 43 H 3.982051 3.227137 2.077705 4.589548 11.857298 11 12 13 14 15 11 C 0.000000 12 C 2.085660 0.000000 13 C 3.461380 2.519010 0.000000 14 C 4.318516 3.262765 1.546092 0.000000 15 C 4.170066 3.765108 2.559722 1.568075 0.000000 16 C 4.321343 3.949194 3.586411 2.568825 1.398112 17 C 4.814982 4.947044 4.732198 3.842602 2.402965 18 C 5.223469 5.715854 5.120643 4.372509 2.804445 19 C 5.044927 5.539829 4.429900 3.844140 2.399707 20 C 4.520279 4.644956 3.159262 2.586102 1.395309 21 C 5.670129 4.647159 2.502163 1.474596 2.422966 22 C 6.837429 5.532745 3.586988 2.569129 3.607098 23 C 8.838781 7.203054 5.658709 4.737688 5.835088 24 C 9.033105 7.623675 5.702395 4.793188 5.749264 25 C 10.394263 9.048187 7.019417 6.159601 7.020441 26 C 11.504957 10.018910 8.138070 7.296682 8.233815 27 C 12.768855 11.340765 9.372222 8.554150 9.426543 28 C 13.031377 11.779385 9.631728 8.835343 9.574582 29 C 12.067821 10.972215 8.712271 7.927986 8.558951 30 C 10.725749 9.602171 7.372592 6.555454 7.229664 31 C 14.403871 13.187055 11.003278 10.229137 10.927272 32 H 1.081463 3.129428 4.448258 5.275603 4.922099 33 H 3.146217 1.080351 2.850854 3.371482 4.159121 34 H 4.455818 3.705787 3.813874 2.793324 2.178327 35 H 6.030345 6.685171 6.197721 5.454475 3.886937 36 H 5.949514 5.256148 2.906038 2.193036 2.667715 37 H 9.667519 7.923972 6.572474 5.683920 6.795933 38 H 11.479017 9.854054 8.179922 7.345093 8.376640 39 H 13.638700 12.127637 10.253292 9.444092 10.361745 40 H 12.456468 11.511625 9.164435 8.420293 8.927666 41 H 10.016588 9.054907 6.735085 5.938812 6.487384 42 H 3.736863 3.333536 1.088277 2.173841 2.829793 43 H 4.104019 2.773734 1.093325 2.149699 3.492844 16 17 18 19 20 16 C 0.000000 17 C 1.387022 0.000000 18 C 2.431407 1.398300 0.000000 19 C 2.765180 2.372054 1.374597 0.000000 20 C 2.401544 2.743529 2.393276 1.364255 0.000000 21 C 3.541723 4.678490 4.977519 4.248293 2.985021 22 C 4.478682 5.648747 6.066223 5.452556 4.276056 23 C 6.415039 7.600069 8.195341 7.748802 6.646180 24 C 6.522637 7.602705 7.965829 7.354428 6.286637 25 C 7.824519 8.813966 9.054528 8.385524 7.394576 26 C 8.950036 9.974688 10.308005 9.706874 8.708817 27 C 10.172503 11.133416 11.374272 10.731632 9.789340 28 C 10.406131 11.265632 11.334892 10.602504 9.739762 29 C 9.461819 10.257975 10.212950 9.411512 8.588810 30 C 8.137447 8.992078 9.016860 8.231508 7.340677 31 C 11.764766 12.575620 12.582511 11.832418 11.021574 32 H 4.976820 5.208693 5.468762 5.365144 5.076387 33 H 4.275119 5.416245 6.332424 6.206953 5.230578 34 H 1.083525 2.127393 3.396915 3.846986 3.400620 35 H 3.398746 2.147584 1.088891 2.172765 3.393195 36 H 3.945290 4.864178 4.851744 3.889873 2.679413 37 H 7.268921 8.457181 9.131477 8.757424 7.673312 38 H 8.998443 10.091719 10.563965 10.048203 9.008619 39 H 11.057378 12.042007 12.342979 11.741716 10.789045 40 H 9.875392 10.573576 10.387234 9.524769 8.791438 41 H 7.466461 8.253834 8.165341 7.308156 6.454044 42 H 4.057969 5.018116 5.108877 4.175449 2.919764 43 H 4.451056 5.689289 6.162816 5.481025 4.174841 21 22 23 24 25 21 C 0.000000 22 C 1.385647 0.000000 23 C 3.801147 2.430801 0.000000 24 C 3.534521 2.225613 1.396881 0.000000 25 C 4.808567 3.604172 2.549760 1.471173 0.000000 26 C 6.028882 4.732479 3.020568 2.508493 1.400811 27 C 7.224589 5.987755 4.404557 3.777306 2.421217 28 C 7.416279 6.330056 5.216420 4.266748 2.795805 29 C 6.468278 5.542843 4.965157 3.756585 2.421132 30 C 5.103270 4.158578 3.788910 2.477864 1.401232 31 C 8.795289 7.743771 6.621178 5.696603 4.225678 32 H 6.596484 7.815128 9.874112 10.023215 11.364212 33 H 4.659265 5.297942 6.656863 7.250050 8.695982 34 H 3.871955 4.587146 6.227680 6.565841 7.933843 35 H 6.002561 7.045250 9.116810 8.852752 9.875995 36 H 1.085033 2.090822 4.466278 3.874282 4.926281 37 H 4.847477 3.493475 1.081359 2.233033 2.939276 38 H 6.214084 4.849753 2.716586 2.745792 2.165560 39 H 8.162061 6.879227 5.061420 4.654644 3.405456 40 H 6.947345 6.183340 5.910462 4.625145 3.405616 41 H 4.466928 3.763184 4.058881 2.664713 2.146773 42 H 2.703294 3.911388 6.131472 5.935623 7.126975 43 H 2.782046 3.516293 5.262656 5.428139 6.740883 26 27 28 29 30 26 C 0.000000 27 C 1.385336 0.000000 28 C 2.410078 1.400822 0.000000 29 C 2.789084 2.426448 1.401077 0.000000 30 C 2.415423 2.789281 2.410125 1.384963 0.000000 31 C 3.716509 2.450421 1.429875 2.452860 3.717902 32 H 12.506839 13.753865 13.967016 12.959387 11.632058 33 H 9.553573 10.904337 11.459336 10.761909 9.391907 34 H 8.945057 10.223923 10.598569 9.767295 8.422142 35 H 11.124947 12.142527 12.047508 10.909132 9.770666 36 H 6.254386 7.323053 7.309281 6.214325 4.917417 37 H 2.890043 4.223014 5.269627 5.303548 4.313036 38 H 1.084958 2.130108 3.386100 3.873920 3.406011 39 H 2.148392 1.084533 2.156466 3.408034 3.873794 40 H 3.873729 3.408013 2.156639 1.084664 2.148203 41 H 3.393687 3.873453 3.397368 2.147894 1.084257 42 H 8.329803 9.477857 9.587282 8.566940 7.282206 43 H 7.749872 8.998952 9.357456 8.545821 7.221804 31 32 33 34 35 31 C 0.000000 32 H 15.325185 0.000000 33 H 12.878223 4.161685 0.000000 34 H 11.984718 5.185628 3.804734 0.000000 35 H 13.249628 6.130127 7.322054 4.266556 0.000000 36 H 8.625200 6.780989 5.438165 4.511937 5.821993 37 H 6.601897 10.718374 7.272714 6.972345 10.035997 38 H 4.578634 12.511533 9.284743 8.863467 11.411820 39 H 2.670254 14.643167 11.625596 11.040935 13.112454 40 H 2.673898 13.297159 11.388610 10.281751 11.023461 41 H 4.597796 10.876971 8.955881 7.865112 8.906377 42 H 10.909058 4.577773 3.834795 4.520522 6.147522 43 H 10.731166 5.130837 2.771565 4.496969 7.246690 36 37 38 39 40 36 H 0.000000 37 H 5.544689 0.000000 38 H 6.611662 2.220968 0.000000 39 H 8.325789 4.668637 2.454199 0.000000 40 H 6.535738 6.328379 4.958527 4.301874 0.000000 41 H 4.103550 4.792877 4.298579 4.957979 2.482419 42 H 2.681356 7.108876 8.501162 10.411350 8.903510 43 H 3.326084 6.096382 7.709005 9.821452 9.076684 41 42 43 41 H 0.000000 42 H 6.540200 0.000000 43 H 6.705506 1.783553 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): 0.3177095 0.0584375 0.0553670 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 2805.3736632993 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 : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.92D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-102033.chk" B after Tr= 0.000963 -0.000551 0.000323 Rot= 1.000000 0.000009 -0.000003 -0.000036 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= 36813027. Iteration 1 A*A^-1 deviation from unit magnitude is 3.00D-15 for 411. Iteration 1 A*A^-1 deviation from orthogonality is 2.99D-15 for 941 571. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 1098. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 1706 220. Error on total polarization charges = 0.00580 SCF Done: E(RPBE1PBE) = -1753.08832300 A.U. after 8 cycles NFock= 8 Conv=0.30D-08 -V/T= 2.0069 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 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 0.000005313 -0.000011646 -0.000009303 2 9 0.000001767 0.000005577 0.000007450 3 9 0.000010923 0.000012379 0.000009824 4 8 0.000001649 -0.000007260 -0.000009269 5 1 -0.000001887 0.000000143 0.000005417 6 7 -0.000009256 0.000000036 0.000014480 7 7 -0.000002787 0.000006145 -0.000001015 8 7 -0.000010158 0.000006340 0.000008566 9 7 -0.000004144 -0.000003158 0.000001936 10 7 -0.000002259 -0.000000667 -0.000000357 11 6 0.000004215 -0.000004164 0.000002692 12 6 0.000009954 -0.000009589 -0.000016542 13 6 0.000009791 0.000000168 -0.000008361 14 6 0.000010115 0.000001740 -0.000008221 15 6 -0.000003167 0.000006364 -0.000002839 16 6 -0.000002460 -0.000006578 0.000004776 17 6 -0.000005460 -0.000007465 -0.000005482 18 6 -0.000002556 0.000001042 0.000001586 19 6 0.000007154 0.000005001 -0.000000869 20 6 -0.000022878 -0.000012560 -0.000011679 21 6 -0.000007218 0.000011171 0.000017067 22 6 -0.000001480 0.000009175 -0.000002332 23 6 -0.000001156 0.000000799 0.000015690 24 6 0.000004536 -0.000000252 -0.000015162 25 6 0.000002116 -0.000008153 0.000001499 26 6 -0.000003252 0.000002582 0.000008548 27 6 0.000003967 -0.000009153 -0.000008658 28 6 -0.000005435 0.000007620 0.000009971 29 6 0.000003052 -0.000004964 -0.000009755 30 6 -0.000000035 0.000013426 0.000008488 31 6 0.000009042 -0.000001990 -0.000004083 32 1 -0.000001745 0.000001250 0.000002164 33 1 0.000000026 -0.000000065 -0.000003969 34 1 0.000004610 0.000000269 -0.000001565 35 1 0.000001141 0.000000215 -0.000001384 36 1 0.000000576 -0.000003186 -0.000002299 37 1 0.000001552 0.000002542 0.000000281 38 1 -0.000000357 0.000000523 0.000000575 39 1 0.000001101 -0.000000190 0.000000147 40 1 0.000000391 0.000000677 0.000000287 41 1 0.000000178 -0.000001637 0.000000969 42 1 -0.000003082 -0.000001966 0.000001824 43 1 -0.000002395 -0.000000542 -0.000001090 ------------------------------------------------------------------- Cartesian Forces: Max 0.000022878 RMS 0.000006618 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000019312 RMS 0.000003500 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= -2.19D-08 DEPred=-1.63D-08 R= 1.34D+00 Trust test= 1.34D+00 RLast= 2.53D-03 DXMaxT set to 9.62D-02 ITU= 0 0 0 0 0 0 1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00131 0.00279 0.00633 0.00949 0.01197 Eigenvalues --- 0.01280 0.01502 0.01566 0.01737 0.01772 Eigenvalues --- 0.01797 0.01840 0.01999 0.02030 0.02072 Eigenvalues --- 0.02074 0.02090 0.02138 0.02143 0.02177 Eigenvalues --- 0.02182 0.02191 0.02206 0.02213 0.02215 Eigenvalues --- 0.02268 0.02287 0.02308 0.02349 0.02422 Eigenvalues --- 0.02508 0.02523 0.02579 0.03401 0.04540 Eigenvalues --- 0.05516 0.06387 0.06779 0.07261 0.07716 Eigenvalues --- 0.08102 0.08287 0.09528 0.12764 0.13618 Eigenvalues --- 0.15675 0.15912 0.15972 0.15986 0.16000 Eigenvalues --- 0.16002 0.16002 0.16007 0.16089 0.16121 Eigenvalues --- 0.16530 0.17406 0.20588 0.22038 0.22326 Eigenvalues --- 0.22933 0.23178 0.23504 0.23606 0.23829 Eigenvalues --- 0.23917 0.23981 0.24758 0.24916 0.24965 Eigenvalues --- 0.25031 0.25045 0.25281 0.25863 0.25880 Eigenvalues --- 0.27921 0.28341 0.30679 0.33407 0.34301 Eigenvalues --- 0.34606 0.34693 0.34951 0.35213 0.35326 Eigenvalues --- 0.35368 0.35399 0.35462 0.35529 0.35704 Eigenvalues --- 0.35832 0.35870 0.36373 0.36903 0.38999 Eigenvalues --- 0.40532 0.41099 0.41699 0.42333 0.42477 Eigenvalues --- 0.43811 0.44226 0.44620 0.45538 0.46304 Eigenvalues --- 0.46569 0.46721 0.46860 0.47785 0.48728 Eigenvalues --- 0.49543 0.50525 0.51690 0.52395 0.53755 Eigenvalues --- 0.53957 0.54427 0.55425 0.56880 0.60143 Eigenvalues --- 0.61769 0.70699 1.26870 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 14 13 12 11 10 9 8 7 6 5 RFO step: Lambda=-2.73828495D-08. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. RFO-DIIS uses 3 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.30420 0.19544 -0.49964 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00066045 RMS(Int)= 0.00000015 Iteration 2 RMS(Cart)= 0.00000025 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34957 0.00001 -0.00006 0.00004 -0.00002 3.34955 R2 3.19901 0.00001 -0.00000 0.00003 0.00003 3.19904 R3 2.53525 -0.00001 0.00001 -0.00001 -0.00000 2.53525 R4 2.57467 0.00002 -0.00005 0.00003 -0.00001 2.57466 R5 1.82569 0.00000 0.00002 0.00001 0.00003 1.82571 R6 2.66163 0.00001 -0.00008 0.00001 -0.00007 2.66155 R7 2.56728 -0.00000 -0.00001 -0.00000 -0.00001 2.56727 R8 2.49078 -0.00002 0.00002 -0.00002 -0.00000 2.49077 R9 2.55151 -0.00000 -0.00001 0.00000 -0.00001 2.55150 R10 2.49370 -0.00000 0.00001 -0.00000 0.00001 2.49370 R11 2.54646 0.00001 -0.00002 0.00002 0.00000 2.54647 R12 2.71955 -0.00001 0.00001 -0.00002 -0.00000 2.71954 R13 2.52872 -0.00000 -0.00001 -0.00000 -0.00001 2.52871 R14 2.53698 -0.00001 0.00002 -0.00001 0.00001 2.53699 R15 2.19544 0.00000 -0.00000 0.00000 -0.00000 2.19544 R16 2.04367 -0.00000 0.00000 -0.00000 0.00000 2.04367 R17 2.04157 -0.00000 0.00000 -0.00000 0.00000 2.04157 R18 2.92169 -0.00000 -0.00001 0.00000 -0.00000 2.92169 R19 2.05655 -0.00000 0.00001 -0.00001 -0.00000 2.05654 R20 2.06609 -0.00000 0.00001 -0.00000 0.00001 2.06609 R21 2.96323 0.00001 0.00009 0.00001 0.00010 2.96333 R22 2.78658 0.00001 -0.00004 0.00003 -0.00001 2.78657 R23 2.64205 -0.00000 0.00001 -0.00001 0.00000 2.64205 R24 2.63675 0.00000 -0.00001 -0.00001 -0.00002 2.63674 R25 2.62109 0.00000 -0.00001 0.00001 -0.00000 2.62109 R26 2.04757 -0.00000 0.00000 -0.00000 -0.00000 2.04756 R27 2.64240 0.00000 -0.00000 0.00000 -0.00000 2.64240 R28 2.59761 0.00000 -0.00002 0.00000 -0.00002 2.59760 R29 2.05771 -0.00000 0.00000 -0.00000 0.00000 2.05771 R30 2.57807 -0.00000 0.00001 -0.00001 0.00000 2.57807 R31 2.61849 -0.00000 0.00002 -0.00000 0.00002 2.61851 R32 2.05042 -0.00000 0.00001 -0.00001 -0.00000 2.05041 R33 2.63972 -0.00000 -0.00000 -0.00001 -0.00001 2.63971 R34 2.04347 -0.00000 0.00000 -0.00000 -0.00000 2.04347 R35 2.78011 0.00001 -0.00000 0.00001 0.00001 2.78012 R36 2.64715 0.00000 0.00000 0.00000 0.00000 2.64715 R37 2.64794 0.00001 -0.00001 0.00001 0.00000 2.64795 R38 2.61791 -0.00001 0.00000 -0.00001 -0.00001 2.61790 R39 2.05027 -0.00000 0.00000 -0.00000 0.00000 2.05028 R40 2.64717 0.00001 -0.00001 0.00001 0.00000 2.64717 R41 2.04947 -0.00000 0.00000 0.00000 0.00000 2.04947 R42 2.64765 0.00000 -0.00001 0.00000 -0.00000 2.64765 R43 2.70207 -0.00001 0.00001 -0.00001 0.00000 2.70207 R44 2.61720 -0.00001 0.00001 -0.00001 -0.00000 2.61720 R45 2.04972 0.00000 0.00000 0.00000 0.00000 2.04972 R46 2.04895 -0.00000 0.00000 -0.00000 0.00000 2.04895 A1 1.55434 -0.00000 0.00001 -0.00001 0.00001 1.55435 A2 1.89895 -0.00000 0.00003 -0.00003 0.00000 1.89895 A3 1.78665 0.00000 -0.00001 0.00002 0.00001 1.78665 A4 1.78443 -0.00001 -0.00001 0.00001 -0.00000 1.78443 A5 1.91566 0.00000 0.00001 -0.00001 0.00000 1.91567 A6 2.10924 -0.00001 0.00002 -0.00001 0.00001 2.10924 A7 2.25735 0.00001 -0.00003 0.00002 -0.00001 2.25734 A8 1.95911 0.00000 -0.00000 0.00001 0.00001 1.95912 A9 2.01219 0.00000 0.00001 -0.00001 -0.00000 2.01219 A10 2.15048 0.00000 -0.00001 0.00002 0.00000 2.15048 A11 2.12050 -0.00000 -0.00000 -0.00000 -0.00000 2.12050 A12 1.92582 -0.00000 -0.00000 -0.00001 -0.00001 1.92582 A13 2.21598 -0.00000 -0.00001 -0.00001 -0.00002 2.21596 A14 2.14138 0.00000 0.00001 0.00002 0.00003 2.14141 A15 1.95987 -0.00000 0.00000 0.00000 0.00001 1.95988 A16 1.87665 0.00000 -0.00000 0.00001 0.00001 1.87666 A17 1.91113 0.00000 -0.00003 0.00001 -0.00001 1.91111 A18 1.91983 -0.00000 0.00001 -0.00002 -0.00001 1.91981 A19 1.88207 -0.00000 0.00002 -0.00002 0.00000 1.88208 A20 1.91426 0.00000 0.00000 0.00001 0.00001 1.91427 A21 1.83805 -0.00000 0.00005 -0.00003 0.00002 1.83807 A22 1.94785 -0.00000 0.00002 -0.00004 -0.00002 1.94783 A23 1.95706 0.00000 0.00006 0.00001 0.00007 1.95713 A24 1.92966 0.00000 -0.00004 0.00002 -0.00002 1.92963 A25 1.95190 0.00000 0.00003 0.00002 0.00004 1.95195 A26 1.84168 -0.00000 -0.00012 0.00003 -0.00009 1.84159 A27 2.09254 -0.00001 -0.00001 -0.00004 -0.00005 2.09249 A28 2.11944 0.00001 -0.00001 0.00003 0.00001 2.11946 A29 2.06942 0.00000 0.00002 0.00001 0.00004 2.06946 A30 2.08149 -0.00000 -0.00001 -0.00001 -0.00002 2.08147 A31 2.13352 -0.00000 0.00003 -0.00002 0.00000 2.13353 A32 2.06584 0.00000 -0.00002 0.00003 0.00001 2.06585 A33 2.06817 0.00000 -0.00000 0.00001 0.00001 2.06818 A34 2.09067 -0.00000 -0.00000 -0.00001 -0.00001 2.09066 A35 2.12237 0.00000 -0.00000 0.00000 0.00000 2.12237 A36 2.05277 0.00000 -0.00001 0.00000 -0.00001 2.05276 A37 2.07501 0.00000 0.00001 0.00000 0.00001 2.07502 A38 2.15286 -0.00000 -0.00000 -0.00000 -0.00001 2.15285 A39 2.12602 -0.00000 0.00003 -0.00000 0.00003 2.12605 A40 2.06513 0.00000 0.00002 0.00001 0.00002 2.06515 A41 2.10842 -0.00001 0.00003 -0.00001 0.00001 2.10843 A42 2.10870 0.00000 -0.00004 0.00000 -0.00004 2.10866 A43 2.23093 -0.00000 0.00002 -0.00001 0.00001 2.23094 A44 2.04376 -0.00000 0.00000 -0.00001 -0.00001 2.04375 A45 2.00839 0.00000 -0.00002 0.00002 -0.00000 2.00838 A46 1.96572 -0.00000 0.00001 -0.00001 -0.00000 1.96571 A47 2.18988 0.00000 -0.00000 0.00001 0.00001 2.18989 A48 2.12642 -0.00000 -0.00000 -0.00000 -0.00001 2.12641 A49 1.94549 -0.00000 -0.00001 -0.00001 -0.00001 1.94547 A50 2.10116 0.00000 -0.00003 0.00002 -0.00001 2.10115 A51 2.23649 -0.00000 0.00004 -0.00001 0.00003 2.23652 A52 2.00005 0.00000 -0.00001 0.00001 0.00001 2.00006 A53 2.09301 -0.00000 -0.00002 -0.00000 -0.00002 2.09299 A54 2.19006 -0.00000 0.00003 -0.00001 0.00002 2.19007 A55 2.12409 0.00000 0.00000 0.00001 0.00001 2.12411 A56 2.08060 -0.00000 0.00000 -0.00000 -0.00000 2.08060 A57 2.07849 -0.00000 -0.00000 -0.00001 -0.00001 2.07848 A58 2.10642 0.00000 0.00000 0.00001 0.00001 2.10643 A59 2.10599 0.00000 0.00000 -0.00000 0.00000 2.10599 A60 2.07075 -0.00000 -0.00001 -0.00000 -0.00001 2.07074 A61 2.09036 0.00000 0.00000 0.00000 0.00000 2.09036 A62 2.10124 -0.00000 -0.00000 0.00000 0.00000 2.10124 A63 2.09158 -0.00000 -0.00000 -0.00001 -0.00001 2.09158 A64 2.09430 -0.00000 -0.00000 -0.00001 -0.00001 2.09429 A65 2.09287 0.00000 0.00000 0.00000 0.00001 2.09288 A66 2.09601 0.00000 -0.00000 0.00001 0.00001 2.09602 A67 2.09057 0.00000 -0.00000 0.00001 0.00001 2.09058 A68 2.09131 -0.00000 0.00000 -0.00001 -0.00001 2.09131 A69 2.10130 -0.00000 -0.00000 -0.00000 -0.00000 2.10130 A70 2.10623 -0.00000 0.00000 -0.00000 0.00000 2.10623 A71 2.07560 -0.00000 0.00000 -0.00001 -0.00000 2.07560 A72 2.10135 0.00000 -0.00001 0.00001 0.00000 2.10135 A73 3.14041 -0.00000 0.00002 -0.00000 0.00002 3.14043 A74 3.14149 -0.00001 -0.00001 -0.00002 -0.00003 3.14146 D1 -0.00439 0.00000 0.00003 -0.00001 0.00002 -0.00437 D2 3.08573 -0.00000 0.00007 -0.00009 -0.00001 3.08572 D3 -0.00217 -0.00000 -0.00001 0.00002 0.00000 -0.00217 D4 3.12994 0.00000 0.00010 0.00001 0.00010 3.13004 D5 -2.88086 -0.00000 0.00007 -0.00030 -0.00023 -2.88110 D6 -0.78638 -0.00000 0.00006 -0.00032 -0.00026 -0.78664 D7 1.27568 -0.00000 -0.00003 -0.00031 -0.00034 1.27534 D8 0.00292 -0.00000 0.00001 -0.00001 -0.00000 0.00292 D9 3.13743 -0.00000 -0.00001 -0.00001 -0.00002 3.13742 D10 -0.00584 0.00000 -0.00001 0.00003 0.00002 -0.00582 D11 3.13508 0.00000 -0.00000 -0.00001 -0.00001 3.13507 D12 -0.00477 -0.00000 0.00000 0.00003 0.00003 -0.00474 D13 -3.10406 -0.00000 0.00005 -0.00002 0.00003 -3.10403 D14 0.00112 0.00000 -0.00001 -0.00001 -0.00002 0.00110 D15 -3.13352 -0.00000 0.00001 -0.00001 -0.00000 -3.13353 D16 0.00705 -0.00000 0.00000 -0.00004 -0.00003 0.00702 D17 -3.13390 0.00000 -0.00000 -0.00000 -0.00000 -3.13390 D18 3.10169 -0.00000 -0.00005 0.00002 -0.00004 3.10165 D19 -0.03926 0.00000 -0.00005 0.00005 -0.00001 -0.03927 D20 1.78402 -0.00000 -0.00010 0.00000 -0.00010 1.78393 D21 -0.33018 0.00000 -0.00011 0.00002 -0.00009 -0.33027 D22 -2.40899 -0.00000 -0.00010 -0.00001 -0.00010 -2.40909 D23 -1.30609 -0.00000 -0.00004 -0.00005 -0.00009 -1.30618 D24 2.86289 0.00000 -0.00005 -0.00004 -0.00009 2.86280 D25 0.78408 -0.00000 -0.00004 -0.00006 -0.00010 0.78398 D26 0.00998 -0.00000 -0.00004 0.00000 -0.00004 0.00994 D27 -3.08227 0.00000 -0.00008 0.00007 -0.00001 -3.08228 D28 -0.01193 0.00000 0.00003 0.00001 0.00004 -0.01188 D29 3.14107 -0.00000 -0.00001 -0.00000 -0.00001 3.14105 D30 1.14415 -0.00000 -0.00001 0.00010 0.00009 1.14425 D31 -0.96230 0.00000 -0.00004 0.00016 0.00011 -0.96219 D32 -3.00905 0.00000 0.00012 0.00010 0.00022 -3.00883 D33 -3.04980 0.00000 -0.00000 0.00010 0.00010 -3.04970 D34 1.12693 0.00000 -0.00004 0.00016 0.00012 1.12704 D35 -0.91982 0.00000 0.00012 0.00010 0.00022 -0.91960 D36 -0.96285 -0.00000 0.00002 0.00009 0.00011 -0.96275 D37 -3.06931 0.00000 -0.00002 0.00015 0.00013 -3.06918 D38 1.16713 0.00000 0.00014 0.00009 0.00023 1.16736 D39 -0.05435 0.00000 0.00006 0.00001 0.00006 -0.05429 D40 -3.13084 0.00000 0.00007 0.00000 0.00008 -3.13076 D41 1.98534 -0.00000 0.00011 -0.00004 0.00007 1.98541 D42 -1.09115 -0.00000 0.00013 -0.00005 0.00008 -1.09107 D43 -2.18434 0.00000 0.00005 0.00000 0.00005 -2.18429 D44 1.02236 0.00000 0.00006 -0.00000 0.00006 1.02242 D45 0.09664 0.00000 -0.00035 0.00023 -0.00012 0.09652 D46 -3.02865 0.00000 -0.00022 0.00018 -0.00003 -3.02868 D47 -1.96354 0.00000 -0.00048 0.00025 -0.00022 -1.96376 D48 1.19436 0.00000 -0.00034 0.00020 -0.00014 1.19422 D49 2.22069 0.00000 -0.00037 0.00021 -0.00016 2.22053 D50 -0.90460 -0.00000 -0.00023 0.00016 -0.00008 -0.90468 D51 -3.10311 0.00000 -0.00000 0.00005 0.00005 -3.10305 D52 -0.03614 -0.00000 -0.00001 -0.00002 -0.00003 -0.03617 D53 -0.02476 0.00000 -0.00002 0.00006 0.00004 -0.02472 D54 3.04220 -0.00000 -0.00003 -0.00001 -0.00005 3.04216 D55 0.06380 -0.00000 0.00006 -0.00010 -0.00005 0.06375 D56 -3.12404 -0.00000 0.00006 -0.00014 -0.00008 -3.12412 D57 -3.01353 0.00000 0.00007 -0.00011 -0.00003 -3.01356 D58 0.08182 -0.00000 0.00008 -0.00015 -0.00006 0.08175 D59 -3.14088 0.00000 -0.00003 0.00003 0.00000 -3.14088 D60 -0.06703 0.00000 -0.00006 0.00006 -0.00000 -0.06703 D61 0.07244 0.00000 -0.00002 0.00010 0.00008 0.07252 D62 -3.13689 0.00000 -0.00005 0.00013 0.00008 -3.13681 D63 -3.10939 -0.00000 0.00004 -0.00006 -0.00002 -3.10941 D64 0.10636 -0.00000 0.00009 -0.00009 0.00000 0.10636 D65 0.10080 -0.00000 0.00008 -0.00009 -0.00002 0.10078 D66 -2.96664 -0.00000 0.00013 -0.00012 0.00000 -2.96663 D67 -0.04306 -0.00000 -0.00001 0.00000 -0.00001 -0.04306 D68 3.02080 0.00000 -0.00006 0.00004 -0.00003 3.02077 D69 3.04646 0.00000 -0.00006 0.00008 0.00002 3.04647 D70 -0.04774 0.00000 -0.00007 0.00012 0.00005 -0.04769 D71 0.08357 0.00000 0.00016 0.00005 0.00021 0.08378 D72 -3.11395 0.00000 0.00020 -0.00003 0.00018 -3.11377 D73 -3.07405 0.00000 0.00003 0.00010 0.00013 -3.07392 D74 0.01162 0.00000 0.00007 0.00002 0.00009 0.01171 D75 0.00848 0.00000 -0.00001 -0.00002 -0.00003 0.00845 D76 3.13793 0.00000 0.00004 -0.00000 0.00003 3.13797 D77 -3.12272 -0.00000 -0.00013 -0.00001 -0.00013 -3.12286 D78 0.00673 -0.00000 -0.00008 0.00001 -0.00007 0.00666 D79 -3.06014 -0.00000 -0.00084 -0.00010 -0.00093 -3.06107 D80 0.08088 -0.00000 -0.00081 -0.00010 -0.00091 0.07996 D81 0.09418 -0.00000 -0.00088 -0.00011 -0.00100 0.09319 D82 -3.04799 -0.00000 -0.00086 -0.00012 -0.00098 -3.04896 D83 -3.13862 -0.00000 -0.00002 -0.00000 -0.00002 -3.13864 D84 0.01043 -0.00000 -0.00009 -0.00000 -0.00009 0.01033 D85 0.00355 -0.00000 -0.00004 0.00000 -0.00004 0.00351 D86 -3.13059 -0.00000 -0.00011 -0.00000 -0.00011 -3.13070 D87 3.13894 0.00000 0.00001 0.00000 0.00001 3.13895 D88 -0.00172 -0.00000 0.00001 -0.00000 0.00001 -0.00171 D89 -0.00322 0.00000 0.00003 -0.00000 0.00003 -0.00319 D90 3.13931 0.00000 0.00003 -0.00000 0.00003 3.13934 D91 -0.00133 -0.00000 0.00002 -0.00000 0.00001 -0.00132 D92 -3.14030 -0.00000 -0.00001 -0.00000 -0.00001 -3.14032 D93 3.13295 0.00000 0.00009 0.00000 0.00009 3.13304 D94 -0.00602 0.00000 0.00006 0.00000 0.00006 -0.00596 D95 -0.00126 0.00000 0.00001 -0.00000 0.00001 -0.00124 D96 -3.14158 0.00000 -0.00000 -0.00000 -0.00000 -3.14158 D97 3.13773 0.00000 0.00004 0.00000 0.00004 3.13777 D98 -0.00259 0.00000 0.00002 0.00000 0.00002 -0.00257 D99 0.00158 -0.00000 -0.00001 0.00000 -0.00001 0.00157 D100 -3.14081 -0.00000 -0.00001 0.00000 -0.00001 -3.14082 D101 -3.14128 -0.00000 -0.00000 0.00000 -0.00000 -3.14128 D102 -0.00048 -0.00000 0.00000 0.00000 0.00000 -0.00048 D103 0.00068 0.00000 -0.00001 0.00000 -0.00001 0.00067 D104 3.14132 0.00000 -0.00001 0.00000 -0.00001 3.14132 D105 -3.14011 -0.00000 -0.00001 -0.00000 -0.00001 -3.14013 D106 0.00053 -0.00000 -0.00001 0.00000 -0.00001 0.00052 Item Value Threshold Converged? Maximum Force 0.000019 0.000002 NO RMS Force 0.000004 0.000001 NO Maximum Displacement 0.003944 0.000006 NO RMS Displacement 0.000660 0.000004 NO Predicted change in Energy=-1.242755D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.189800 5.345143 7.723706 2 9 0 -0.334551 7.414144 1.483903 3 9 0 2.979952 10.160189 4.813577 4 8 0 2.743981 5.924337 5.047856 5 1 0 1.795071 5.746479 5.011309 6 7 0 5.127749 6.101266 1.595177 7 7 0 4.904706 8.156723 2.513903 8 7 0 4.749711 7.197119 3.451011 9 7 0 1.894862 7.714386 8.751885 10 7 0 -0.119516 9.172756 15.933962 11 6 0 5.129262 7.448862 1.423087 12 6 0 4.880753 5.981570 2.884343 13 6 0 4.435187 7.539557 4.812951 14 6 0 2.941694 7.315499 5.144114 15 6 0 2.030649 8.099181 4.136710 16 6 0 1.211972 7.397511 3.246681 17 6 0 0.446159 8.102762 2.330177 18 6 0 0.411664 9.500629 2.325732 19 6 0 1.257945 10.161585 3.183892 20 6 0 2.070739 9.491246 4.050614 21 6 0 2.591832 7.835374 6.478935 22 6 0 2.219057 7.113171 7.601213 23 6 0 1.741465 5.493105 9.349397 24 6 0 1.635917 6.832780 9.730696 25 6 0 1.261882 7.312450 11.070239 26 6 0 1.076592 6.430601 12.142753 27 6 0 0.720997 6.904955 13.394825 28 6 0 0.545808 8.280510 13.593470 29 6 0 0.731697 9.171304 12.528133 30 6 0 1.086775 8.686747 11.280237 31 6 0 0.178802 8.773486 14.884526 32 1 0 5.306986 7.923880 0.467925 33 1 0 4.787973 5.063056 3.445489 34 1 0 1.203439 6.315032 3.199872 35 1 0 -0.324066 10.006730 1.702635 36 1 0 2.610426 8.912252 6.610404 37 1 0 1.566753 4.611712 9.951028 38 1 0 1.215352 5.362609 12.011313 39 1 0 0.579934 6.217990 14.222107 40 1 0 0.596025 10.235924 12.685225 41 1 0 1.232936 9.367085 10.448738 42 1 0 4.695087 8.586620 4.955977 43 1 0 5.025545 6.917680 5.491268 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.041893 0.000000 3 F 5.681361 5.441822 0.000000 4 O 2.793341 4.939498 4.248883 0.000000 5 H 2.770195 4.445108 4.574263 0.966126 0.000000 6 N 6.838284 5.618964 5.607672 4.199363 4.785664 7 N 6.512891 5.390932 3.606529 4.009139 4.660059 8 N 5.314027 5.455853 3.710582 2.862314 3.642634 9 N 2.599510 7.608153 4.761265 4.200608 4.227828 10 N 9.348361 14.558267 11.586401 11.715764 11.606436 11 C 7.263874 5.464262 4.844198 4.599205 5.185583 12 C 5.573662 5.586851 4.979543 3.041358 3.755088 13 C 4.281321 5.817962 2.997569 2.350381 3.197607 14 C 3.331958 4.913314 2.864085 1.408434 1.947872 15 C 4.525107 3.619507 2.367927 2.463529 2.521037 16 C 5.021167 2.345079 3.635011 2.785952 2.485926 17 C 6.303563 1.341597 4.101267 4.172685 3.815771 18 C 7.040452 2.370429 3.636000 5.063549 4.818691 19 C 6.684039 3.602005 2.370903 4.861783 4.808443 20 C 5.540393 4.085067 1.362449 3.764383 3.875849 21 C 2.812888 5.804438 2.885969 2.392321 2.674367 22 C 1.772507 6.635735 4.199310 2.865048 2.958921 23 C 1.692858 8.358602 6.624892 4.437821 4.345811 24 C 2.558879 8.498842 6.087376 4.897149 4.845410 25 C 3.991317 9.718888 7.085705 6.355515 6.280700 26 C 4.684595 10.796748 8.440938 7.305755 7.200120 27 C 6.062341 11.968438 9.451838 8.644418 8.531063 28 C 6.765591 12.172396 9.302944 9.132964 9.035234 29 C 6.312535 11.233856 8.096106 8.399204 8.328436 30 C 5.003188 9.980373 6.897307 7.015683 6.960339 31 C 8.189933 13.479171 10.544829 10.557361 10.452536 32 H 8.307412 5.754909 5.413026 5.616310 6.141414 33 H 5.013304 5.967887 5.578653 2.736291 3.446203 34 H 4.730610 2.553039 4.532689 2.437408 1.988614 35 H 8.018928 2.601819 4.540709 6.104862 5.795499 36 H 3.760403 6.099035 2.218668 3.374467 3.639235 37 H 2.426329 9.119254 7.692603 5.210561 5.073524 38 H 4.396979 10.836851 8.828250 7.151362 7.034450 39 H 6.751500 12.826883 10.479574 9.430600 9.302563 40 H 7.146785 11.588702 8.225065 9.029557 8.971166 41 H 4.951506 9.308022 5.952825 6.580676 6.556708 42 H 4.944083 6.223123 2.331970 3.301970 4.059502 43 H 3.936763 6.710892 3.893274 2.527623 3.469587 6 7 8 9 10 6 N 0.000000 7 N 2.262457 0.000000 8 N 2.188133 1.350198 0.000000 9 N 8.016993 6.940262 6.042929 0.000000 10 N 15.574613 14.365692 13.543876 7.600447 0.000000 11 C 1.358540 1.319611 2.078439 8.015181 15.526975 12 C 1.318060 2.206602 1.347533 6.807808 14.334535 13 C 3.591990 2.426306 1.439121 4.690311 12.128047 14 C 4.341446 3.388080 2.479826 3.777695 11.368431 15 C 4.476950 3.301063 2.945708 4.633179 12.039556 16 C 4.443088 3.840528 3.549296 5.556440 12.879885 17 C 5.144268 4.462658 4.538394 6.594537 13.657520 18 C 5.859252 4.693498 5.038954 6.832715 13.622539 19 C 5.829716 4.215118 4.588228 6.115309 12.862327 20 C 5.183285 3.489098 3.577629 5.028928 12.087705 21 C 5.769670 4.601535 3.772550 2.380485 9.926607 22 C 6.749586 5.846575 4.861629 1.338136 8.896376 23 C 8.483201 7.989051 6.836970 2.305350 7.769142 24 C 8.883393 8.032429 7.018754 1.342517 6.858392 25 C 10.304790 9.337765 8.380387 2.436592 5.387466 26 C 11.303614 10.504699 9.467087 3.716942 4.829426 27 C 12.621294 11.724538 10.732909 4.856956 3.506650 28 C 13.026984 11.906809 11.032498 5.057804 2.591652 29 C 12.177025 10.896246 10.121067 4.211367 3.510589 30 C 10.808079 9.576332 8.771138 2.826845 4.832029 31 C 14.430511 13.256956 12.413840 6.455683 1.161776 32 H 2.150522 2.098112 3.120503 8.961611 16.437911 33 H 2.148717 3.232995 2.134413 6.599809 14.033354 34 H 4.245109 4.190675 3.662948 5.767245 13.117692 35 H 6.707197 5.605421 6.057552 7.737597 14.257209 36 H 6.276230 4.755614 4.183299 2.555945 9.718496 37 H 9.204331 8.889312 7.685426 3.342481 7.709871 38 H 11.151159 10.564999 9.441180 4.076329 5.629055 39 H 13.421461 12.631088 11.591473 5.821647 3.485730 40 H 12.673637 11.240267 10.571573 4.849360 3.492366 41 H 10.208853 8.826578 8.126785 2.459446 5.652837 42 H 4.202280 2.488469 2.049054 4.796975 12.001671 43 H 3.982022 3.227155 2.077696 4.589939 11.857777 11 12 13 14 15 11 C 0.000000 12 C 2.085658 0.000000 13 C 3.461379 2.519004 0.000000 14 C 4.318482 3.262803 1.546090 0.000000 15 C 4.169900 3.765076 2.559742 1.568127 0.000000 16 C 4.321261 3.949195 3.586432 2.568836 1.398115 17 C 4.814754 4.946937 4.732199 3.842619 2.402954 18 C 5.223050 5.715644 5.120625 4.372542 2.804427 19 C 5.044442 5.539585 4.429868 3.844176 2.399676 20 C 4.519933 4.644803 3.159250 2.586151 1.395300 21 C 5.670056 4.647240 2.502192 1.474591 2.422919 22 C 6.837487 5.532993 3.587122 2.569139 3.607006 23 C 8.839035 7.203516 5.658926 4.737728 5.835012 24 C 9.033238 7.624046 5.702602 4.793204 5.749110 25 C 10.394363 9.048556 7.019622 6.159605 7.020241 26 C 11.505313 10.019552 8.138547 7.296753 8.233536 27 C 12.769148 11.341359 9.372645 8.554196 9.426243 28 C 13.031420 11.779740 9.631915 8.835334 9.574337 29 C 12.067620 10.972318 8.712203 7.927915 8.558780 30 C 10.725552 9.602254 7.372496 6.555383 7.229530 31 C 14.403889 13.187401 11.003455 10.229122 10.927011 32 H 1.081464 3.129428 4.448257 5.275555 4.921900 33 H 3.146213 1.080352 2.850871 3.371583 4.159167 34 H 4.455852 3.705859 3.813880 2.793303 2.178332 35 H 6.029894 6.684945 6.197700 5.454511 3.886920 36 H 5.949312 5.256122 2.906008 2.193027 2.667656 37 H 9.667816 7.924465 6.572673 5.683955 6.795876 38 H 11.479620 9.854941 8.180639 7.345233 8.376330 39 H 13.639148 12.128390 10.253865 9.444173 10.361404 40 H 12.456071 11.511547 9.164183 8.420178 8.927537 41 H 10.016153 9.054742 6.734713 5.938678 6.487343 42 H 3.736886 3.333531 1.088276 2.173829 2.829845 43 H 4.104023 2.773684 1.093329 2.149700 3.492874 16 17 18 19 20 16 C 0.000000 17 C 1.387021 0.000000 18 C 2.431408 1.398300 0.000000 19 C 2.765169 2.372041 1.374589 0.000000 20 C 2.401564 2.743547 2.393290 1.364256 0.000000 21 C 3.541639 4.678419 4.977480 4.248273 2.984994 22 C 4.478507 5.648565 6.066081 5.452458 4.275979 23 C 6.414847 7.599841 8.195150 7.748674 6.646100 24 C 6.522354 7.602372 7.965533 7.354213 6.286481 25 C 7.824180 8.813552 9.054138 8.385229 7.394359 26 C 8.949488 9.973978 10.307333 9.706407 8.708536 27 C 10.171946 11.132687 11.373567 10.731128 9.789023 28 C 10.405744 11.265136 11.334399 10.602117 9.739476 29 C 9.461626 10.257760 10.212731 9.411293 8.588581 30 C 8.137310 8.991941 9.016725 8.231357 7.340494 31 C 11.764361 12.575096 12.581982 11.831999 11.021264 32 H 4.976715 5.208418 5.468250 5.364563 5.075982 33 H 4.275160 5.416187 6.332297 6.206813 5.230526 34 H 1.083525 2.127398 3.396919 3.846972 3.400633 35 H 3.398751 2.147592 1.088892 2.172754 3.393201 36 H 3.945218 4.864121 4.851717 3.889862 2.679370 37 H 7.268757 8.456982 9.131313 8.757316 7.673248 38 H 8.997756 10.090812 10.563125 10.047654 9.008332 39 H 11.056705 12.041108 12.342115 11.741118 10.788697 40 H 9.875327 10.573546 10.387191 9.524652 8.791236 41 H 7.466545 8.254004 8.165510 7.308204 6.453939 42 H 4.058050 5.018201 5.108945 4.175493 2.919800 43 H 4.451039 5.689261 6.162803 5.481032 4.174878 21 22 23 24 25 21 C 0.000000 22 C 1.385658 0.000000 23 C 3.801171 2.430813 0.000000 24 C 3.534533 2.225616 1.396874 0.000000 25 C 4.808565 3.604170 2.549767 1.471177 0.000000 26 C 6.028945 4.732516 3.020562 2.508508 1.400813 27 C 7.224627 5.987777 4.404561 3.777317 2.421220 28 C 7.416264 6.330054 5.216453 4.266765 2.795817 29 C 6.468200 5.542806 4.965193 3.756589 2.421134 30 C 5.103189 4.158536 3.788946 2.477867 1.401233 31 C 8.795268 7.743768 6.621214 5.696621 4.225692 32 H 6.596373 7.815137 9.874318 10.023282 11.364233 33 H 4.659460 5.298333 6.657498 7.250600 8.696545 34 H 3.871864 4.586972 6.227495 6.565574 7.933533 35 H 6.002523 7.045096 9.116589 8.852415 9.875545 36 H 1.085032 2.090829 4.466289 3.874286 4.926263 37 H 4.847496 3.493483 1.081359 2.233041 2.939313 38 H 6.214215 4.849832 2.716546 2.745813 2.165563 39 H 8.162132 6.879267 5.061415 4.654658 3.405461 40 H 6.947224 6.183284 5.910509 4.625149 3.405620 41 H 4.466775 3.763106 4.058925 2.664710 2.146772 42 H 2.703229 3.911400 6.131546 5.935690 7.127033 43 H 2.782194 3.516597 5.263055 5.428585 6.741359 26 27 28 29 30 26 C 0.000000 27 C 1.385332 0.000000 28 C 2.410078 1.400822 0.000000 29 C 2.789073 2.426439 1.401074 0.000000 30 C 2.415416 2.789276 2.410129 1.384963 0.000000 31 C 3.716512 2.450427 1.429876 2.452863 3.717908 32 H 12.507107 13.754063 13.966959 12.959088 11.631777 33 H 9.554419 10.905144 11.459908 10.762226 9.392192 34 H 8.944528 10.223396 10.598229 9.767154 8.422051 35 H 11.124145 12.141683 12.046927 10.908894 9.770531 36 H 6.254448 7.323083 7.309237 6.214197 4.917285 37 H 2.890029 4.223032 5.269705 5.303646 4.313129 38 H 1.084959 2.130099 3.386098 3.873910 3.406009 39 H 2.148392 1.084535 2.156465 3.408027 3.873791 40 H 3.873720 3.408006 2.156635 1.084666 2.148203 41 H 3.393681 3.873447 3.397371 2.147896 1.084257 42 H 8.330166 9.478161 9.587309 8.566672 7.281909 43 H 7.750724 8.999750 9.357939 8.545960 7.221888 31 32 33 34 35 31 C 0.000000 32 H 15.325094 0.000000 33 H 12.878793 4.161680 0.000000 34 H 11.984366 5.185655 3.804819 0.000000 35 H 13.249000 6.129561 7.321912 4.266571 0.000000 36 H 8.625146 6.780735 5.438263 4.511861 5.821969 37 H 6.601982 10.718631 7.273376 6.972189 10.035806 38 H 4.578632 12.512050 9.285832 8.862773 11.410806 39 H 2.670256 14.643518 11.626563 11.040283 13.111405 40 H 2.673897 13.296658 11.388753 10.281745 11.023446 41 H 4.597801 10.876459 8.955917 7.865238 8.906611 42 H 10.909071 4.577801 3.834802 4.520578 6.147588 43 H 10.731647 5.130850 2.771512 4.496907 7.246675 36 37 38 39 40 36 H 0.000000 37 H 5.544696 0.000000 38 H 6.611808 2.220833 0.000000 39 H 8.325861 4.668625 2.454189 0.000000 40 H 6.535546 6.328499 4.958520 4.301868 0.000000 41 H 4.103310 4.792987 4.298579 4.957977 2.482420 42 H 2.681227 7.108931 8.501798 10.411823 8.903021 43 H 3.326196 6.096736 7.710175 9.822453 9.076586 41 42 43 41 H 0.000000 42 H 6.539574 0.000000 43 H 6.705220 1.783564 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): 0.3177114 0.0584378 0.0553686 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 2805.3811181961 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 : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.92D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-102033.chk" B after Tr= 0.000930 -0.000529 0.000311 Rot= 1.000000 0.000009 -0.000002 -0.000034 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= 36813027. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1756. Iteration 1 A*A^-1 deviation from orthogonality is 2.63D-15 for 2609 2474. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 617. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2348 1524. Error on total polarization charges = 0.00580 SCF Done: E(RPBE1PBE) = -1753.08832301 A.U. after 7 cycles NFock= 7 Conv=0.98D-08 -V/T= 2.0069 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 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 0.000002566 -0.000014343 -0.000005466 2 9 0.000002648 0.000004211 0.000007259 3 9 0.000011829 0.000011611 0.000009349 4 8 -0.000013494 -0.000025217 -0.000005012 5 1 0.000011866 0.000001850 0.000003845 6 7 -0.000006939 -0.000004726 0.000012736 7 7 -0.000005452 0.000004643 -0.000004164 8 7 -0.000006546 0.000001305 0.000011140 9 7 -0.000002974 -0.000003350 -0.000001068 10 7 -0.000002038 -0.000000109 0.000003062 11 6 0.000005921 0.000002687 0.000003170 12 6 0.000004978 -0.000008447 -0.000018509 13 6 0.000008848 -0.000000428 -0.000005261 14 6 0.000006184 0.000029089 -0.000015626 15 6 0.000003361 -0.000006955 0.000005757 16 6 -0.000000929 -0.000001309 0.000001066 17 6 -0.000007100 -0.000010254 -0.000008076 18 6 -0.000004668 0.000002246 0.000001299 19 6 0.000010682 0.000009509 0.000004222 20 6 -0.000025836 -0.000010587 -0.000016908 21 6 -0.000006757 0.000002680 0.000018854 22 6 0.000001377 0.000013805 -0.000001548 23 6 0.000000869 0.000000430 0.000008183 24 6 0.000003799 0.000000918 -0.000010460 25 6 0.000001427 -0.000007530 0.000002476 26 6 -0.000001521 -0.000000982 0.000004711 27 6 0.000002754 -0.000009034 -0.000003468 28 6 -0.000004279 0.000005544 0.000010109 29 6 0.000002510 -0.000000120 -0.000009164 30 6 -0.000000143 0.000012092 0.000007443 31 6 0.000008227 -0.000002544 -0.000009439 32 1 -0.000001913 0.000000652 0.000002762 33 1 -0.000000157 0.000002095 -0.000001852 34 1 0.000003260 0.000000967 0.000000751 35 1 0.000000968 -0.000001047 -0.000000993 36 1 -0.000000648 -0.000002735 -0.000002597 37 1 0.000001474 0.000002878 -0.000000323 38 1 -0.000000589 0.000002248 0.000001447 39 1 0.000001423 0.000000290 -0.000001443 40 1 0.000000742 -0.000000720 -0.000000335 41 1 -0.000000172 -0.000001579 0.000001748 42 1 -0.000001312 -0.000001997 0.000001262 43 1 -0.000004245 0.000002264 -0.000000940 ------------------------------------------------------------------- Cartesian Forces: Max 0.000029089 RMS 0.000007498 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000023385 RMS 0.000003726 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= -1.38D-08 DEPred=-1.24D-08 R= 1.11D+00 Trust test= 1.11D+00 RLast= 2.14D-03 DXMaxT set to 9.62D-02 ITU= 0 0 0 0 0 0 0 1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00120 0.00299 0.00502 0.00950 0.01203 Eigenvalues --- 0.01297 0.01497 0.01569 0.01726 0.01779 Eigenvalues --- 0.01798 0.01844 0.02004 0.02031 0.02051 Eigenvalues --- 0.02074 0.02075 0.02138 0.02140 0.02145 Eigenvalues --- 0.02179 0.02182 0.02197 0.02209 0.02215 Eigenvalues --- 0.02257 0.02291 0.02310 0.02354 0.02456 Eigenvalues --- 0.02501 0.02520 0.02603 0.03429 0.04599 Eigenvalues --- 0.05521 0.06360 0.06931 0.07417 0.07701 Eigenvalues --- 0.08121 0.08328 0.09472 0.12728 0.13732 Eigenvalues --- 0.15655 0.15850 0.15978 0.15984 0.16000 Eigenvalues --- 0.16002 0.16004 0.16007 0.16086 0.16182 Eigenvalues --- 0.16597 0.17424 0.20432 0.22029 0.22433 Eigenvalues --- 0.22931 0.23383 0.23552 0.23665 0.23902 Eigenvalues --- 0.23924 0.24074 0.24797 0.24917 0.25019 Eigenvalues --- 0.25044 0.25083 0.25451 0.25874 0.26087 Eigenvalues --- 0.27752 0.28279 0.30748 0.33270 0.34344 Eigenvalues --- 0.34502 0.34638 0.34955 0.35194 0.35326 Eigenvalues --- 0.35370 0.35418 0.35468 0.35529 0.35697 Eigenvalues --- 0.35829 0.35864 0.36420 0.36754 0.38867 Eigenvalues --- 0.40204 0.41124 0.41739 0.42453 0.42513 Eigenvalues --- 0.43866 0.44533 0.44959 0.45531 0.46284 Eigenvalues --- 0.46572 0.46747 0.46830 0.47972 0.48761 Eigenvalues --- 0.49428 0.50358 0.51704 0.52385 0.52883 Eigenvalues --- 0.53897 0.54379 0.55679 0.57032 0.60210 Eigenvalues --- 0.64157 0.67272 1.27084 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 15 14 13 12 11 10 9 8 7 6 RFO step: Lambda=-1.89961859D-08. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. RFO-DIIS uses 3 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.51895 -0.25527 -0.26367 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00042635 RMS(Int)= 0.00000007 Iteration 2 RMS(Cart)= 0.00000013 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34955 0.00001 -0.00002 0.00004 0.00002 3.34957 R2 3.19904 0.00000 0.00002 0.00001 0.00003 3.19907 R3 2.53525 -0.00001 0.00000 -0.00001 -0.00001 2.53524 R4 2.57466 0.00002 -0.00002 0.00004 0.00002 2.57468 R5 1.82571 -0.00001 0.00002 -0.00001 0.00001 1.82573 R6 2.66155 0.00002 -0.00006 0.00005 -0.00002 2.66154 R7 2.56727 0.00000 -0.00001 0.00001 -0.00001 2.56726 R8 2.49077 -0.00001 0.00000 -0.00002 -0.00002 2.49076 R9 2.55150 0.00000 -0.00001 0.00000 -0.00000 2.55150 R10 2.49370 -0.00000 0.00001 -0.00001 0.00000 2.49370 R11 2.54647 0.00001 0.00000 0.00001 0.00002 2.54648 R12 2.71954 -0.00001 0.00000 -0.00002 -0.00002 2.71953 R13 2.52871 -0.00000 -0.00001 -0.00000 -0.00001 2.52870 R14 2.53699 -0.00000 0.00001 -0.00001 -0.00001 2.53698 R15 2.19544 0.00000 -0.00000 0.00000 -0.00000 2.19544 R16 2.04367 -0.00000 0.00000 -0.00000 -0.00000 2.04367 R17 2.04157 -0.00000 0.00000 -0.00000 0.00000 2.04157 R18 2.92169 -0.00000 -0.00000 -0.00001 -0.00001 2.92168 R19 2.05654 -0.00000 -0.00000 -0.00000 -0.00000 2.05654 R20 2.06609 -0.00000 0.00001 -0.00001 -0.00000 2.06609 R21 2.96333 -0.00000 0.00008 -0.00003 0.00005 2.96338 R22 2.78657 0.00001 -0.00001 0.00003 0.00002 2.78659 R23 2.64205 -0.00000 0.00000 -0.00000 0.00000 2.64206 R24 2.63674 0.00001 -0.00001 0.00000 -0.00001 2.63673 R25 2.62109 0.00000 -0.00000 0.00000 0.00000 2.62109 R26 2.04756 -0.00000 0.00000 -0.00000 -0.00000 2.04756 R27 2.64240 0.00001 -0.00000 0.00000 0.00000 2.64241 R28 2.59760 0.00001 -0.00001 0.00001 -0.00000 2.59759 R29 2.05771 -0.00000 0.00000 -0.00000 0.00000 2.05771 R30 2.57807 -0.00000 0.00000 -0.00001 -0.00000 2.57807 R31 2.61851 -0.00001 0.00002 -0.00001 0.00000 2.61852 R32 2.05041 -0.00000 -0.00000 -0.00000 -0.00001 2.05041 R33 2.63971 -0.00000 -0.00001 0.00000 -0.00001 2.63970 R34 2.04347 -0.00000 0.00000 -0.00000 -0.00000 2.04347 R35 2.78012 0.00000 0.00001 0.00000 0.00001 2.78013 R36 2.64715 0.00000 0.00000 -0.00000 0.00000 2.64715 R37 2.64795 0.00001 0.00000 0.00001 0.00001 2.64796 R38 2.61790 -0.00001 -0.00001 -0.00001 -0.00001 2.61789 R39 2.05028 -0.00000 0.00000 -0.00000 -0.00000 2.05028 R40 2.64717 0.00001 0.00000 0.00001 0.00001 2.64718 R41 2.04947 -0.00000 0.00000 -0.00000 0.00000 2.04948 R42 2.64765 0.00000 -0.00000 0.00001 0.00000 2.64765 R43 2.70207 -0.00001 0.00000 -0.00001 -0.00001 2.70207 R44 2.61720 -0.00001 0.00000 -0.00001 -0.00001 2.61719 R45 2.04972 -0.00000 0.00000 -0.00000 0.00000 2.04973 R46 2.04895 -0.00000 0.00000 -0.00000 -0.00000 2.04895 A1 1.55435 -0.00000 0.00001 -0.00001 -0.00001 1.55434 A2 1.89895 0.00000 0.00001 -0.00001 -0.00000 1.89895 A3 1.78665 0.00000 0.00000 0.00000 0.00000 1.78666 A4 1.78443 -0.00000 -0.00000 -0.00001 -0.00001 1.78442 A5 1.91567 0.00000 0.00000 0.00000 0.00000 1.91567 A6 2.10924 -0.00001 0.00001 -0.00002 -0.00001 2.10923 A7 2.25734 0.00001 -0.00001 0.00002 0.00001 2.25734 A8 1.95912 -0.00000 0.00000 -0.00000 0.00000 1.95912 A9 2.01219 0.00000 0.00000 0.00001 0.00001 2.01219 A10 2.15048 0.00000 0.00000 0.00001 0.00001 2.15049 A11 2.12050 -0.00000 -0.00000 -0.00001 -0.00001 2.12048 A12 1.92582 -0.00000 -0.00000 -0.00000 -0.00001 1.92581 A13 2.21596 -0.00000 -0.00002 0.00000 -0.00002 2.21594 A14 2.14141 0.00000 0.00002 0.00000 0.00002 2.14144 A15 1.95988 -0.00000 0.00001 -0.00001 -0.00001 1.95987 A16 1.87666 0.00000 0.00001 0.00002 0.00003 1.87669 A17 1.91111 0.00000 -0.00002 0.00001 -0.00001 1.91110 A18 1.91981 0.00000 -0.00000 0.00000 -0.00000 1.91981 A19 1.88208 -0.00000 -0.00000 -0.00002 -0.00002 1.88205 A20 1.91427 -0.00000 0.00001 0.00001 0.00001 1.91429 A21 1.83807 -0.00000 0.00002 -0.00004 -0.00001 1.83806 A22 1.94783 0.00000 -0.00001 0.00001 -0.00001 1.94782 A23 1.95713 -0.00000 0.00006 -0.00003 0.00003 1.95716 A24 1.92963 0.00000 -0.00002 0.00002 0.00000 1.92963 A25 1.95195 0.00000 0.00004 -0.00001 0.00003 1.95198 A26 1.84159 0.00000 -0.00008 0.00004 -0.00004 1.84155 A27 2.09249 -0.00000 -0.00004 0.00001 -0.00003 2.09245 A28 2.11946 0.00001 0.00001 0.00000 0.00001 2.11947 A29 2.06946 -0.00000 0.00003 -0.00001 0.00002 2.06947 A30 2.08147 -0.00000 -0.00001 -0.00000 -0.00002 2.08145 A31 2.13353 -0.00000 0.00001 -0.00001 -0.00001 2.13352 A32 2.06585 0.00000 0.00000 0.00001 0.00002 2.06587 A33 2.06818 0.00000 0.00001 0.00000 0.00001 2.06818 A34 2.09066 0.00000 -0.00001 -0.00000 -0.00001 2.09065 A35 2.12237 -0.00000 0.00000 0.00000 0.00000 2.12237 A36 2.05276 0.00000 -0.00001 0.00002 0.00001 2.05277 A37 2.07502 -0.00000 0.00001 -0.00001 0.00000 2.07502 A38 2.15285 -0.00000 -0.00001 -0.00000 -0.00001 2.15284 A39 2.12605 -0.00001 0.00003 -0.00004 -0.00001 2.12604 A40 2.06515 -0.00000 0.00002 -0.00002 0.00000 2.06516 A41 2.10843 -0.00001 0.00001 -0.00002 -0.00001 2.10842 A42 2.10866 0.00001 -0.00003 0.00004 0.00000 2.10866 A43 2.23094 -0.00001 0.00001 -0.00002 -0.00001 2.23093 A44 2.04375 0.00000 -0.00000 -0.00000 -0.00001 2.04375 A45 2.00838 0.00000 -0.00000 0.00002 0.00002 2.00840 A46 1.96571 0.00000 -0.00000 0.00000 0.00000 1.96572 A47 2.18989 -0.00000 0.00000 -0.00000 -0.00000 2.18988 A48 2.12641 -0.00000 -0.00000 0.00000 -0.00000 2.12641 A49 1.94547 0.00000 -0.00001 0.00000 -0.00001 1.94547 A50 2.10115 0.00000 -0.00001 0.00001 -0.00000 2.10115 A51 2.23652 -0.00000 0.00002 -0.00001 0.00001 2.23653 A52 2.00006 0.00000 0.00000 0.00001 0.00001 2.00007 A53 2.09299 0.00000 -0.00002 0.00000 -0.00001 2.09298 A54 2.19007 -0.00000 0.00001 -0.00001 0.00000 2.19008 A55 2.12411 0.00000 0.00001 0.00000 0.00002 2.12412 A56 2.08060 -0.00000 -0.00000 -0.00000 -0.00000 2.08060 A57 2.07848 -0.00000 -0.00001 -0.00000 -0.00001 2.07847 A58 2.10643 0.00000 0.00001 0.00000 0.00001 2.10643 A59 2.10599 0.00000 0.00000 0.00000 0.00000 2.10600 A60 2.07074 -0.00000 -0.00001 -0.00000 -0.00001 2.07073 A61 2.09036 -0.00000 0.00000 0.00000 0.00000 2.09037 A62 2.10124 -0.00000 0.00000 -0.00000 -0.00000 2.10124 A63 2.09158 0.00000 -0.00000 0.00000 -0.00000 2.09157 A64 2.09429 0.00000 -0.00001 -0.00000 -0.00001 2.09428 A65 2.09288 -0.00000 0.00000 -0.00000 0.00000 2.09288 A66 2.09602 0.00000 0.00000 0.00000 0.00001 2.09602 A67 2.09058 -0.00000 0.00001 0.00000 0.00001 2.09058 A68 2.09131 0.00000 -0.00000 -0.00000 -0.00001 2.09130 A69 2.10130 -0.00000 -0.00000 -0.00000 -0.00000 2.10130 A70 2.10623 0.00000 0.00000 0.00000 0.00000 2.10624 A71 2.07560 -0.00000 -0.00000 -0.00000 -0.00001 2.07559 A72 2.10135 -0.00000 0.00000 0.00000 0.00000 2.10136 A73 3.14043 -0.00000 0.00002 -0.00002 -0.00000 3.14043 A74 3.14146 -0.00000 -0.00000 -0.00004 -0.00005 3.14141 D1 -0.00437 -0.00000 0.00001 -0.00002 -0.00001 -0.00438 D2 3.08572 -0.00000 0.00000 -0.00006 -0.00006 3.08566 D3 -0.00217 0.00000 0.00001 0.00001 0.00002 -0.00215 D4 3.13004 0.00000 0.00009 -0.00000 0.00009 3.13013 D5 -2.88110 -0.00000 -0.00014 -0.00017 -0.00031 -2.88140 D6 -0.78664 -0.00000 -0.00016 -0.00016 -0.00032 -0.78696 D7 1.27534 -0.00000 -0.00023 -0.00012 -0.00036 1.27498 D8 0.00292 -0.00000 0.00002 -0.00003 -0.00000 0.00292 D9 3.13742 0.00000 -0.00001 0.00001 0.00000 3.13742 D10 -0.00582 0.00000 -0.00001 0.00001 -0.00000 -0.00582 D11 3.13507 0.00000 -0.00001 0.00001 -0.00001 3.13506 D12 -0.00474 -0.00000 0.00002 -0.00003 -0.00001 -0.00475 D13 -3.10403 -0.00000 0.00003 -0.00006 -0.00003 -3.10405 D14 0.00110 0.00000 -0.00002 0.00003 0.00001 0.00111 D15 -3.13353 -0.00000 0.00000 -0.00000 0.00000 -3.13352 D16 0.00702 0.00000 -0.00000 0.00001 0.00001 0.00703 D17 -3.13390 0.00000 -0.00000 0.00001 0.00001 -3.13389 D18 3.10165 0.00000 -0.00002 0.00004 0.00002 3.10168 D19 -0.03927 0.00000 -0.00002 0.00005 0.00003 -0.03924 D20 1.78393 0.00000 -0.00008 0.00004 -0.00003 1.78390 D21 -0.33027 0.00000 -0.00008 0.00004 -0.00004 -0.33031 D22 -2.40909 -0.00000 -0.00009 0.00002 -0.00007 -2.40916 D23 -1.30618 0.00000 -0.00006 0.00001 -0.00005 -1.30623 D24 2.86280 0.00000 -0.00006 0.00000 -0.00006 2.86274 D25 0.78398 -0.00000 -0.00007 -0.00002 -0.00009 0.78389 D26 0.00994 0.00000 -0.00003 0.00002 -0.00001 0.00993 D27 -3.08228 0.00000 -0.00002 0.00006 0.00004 -3.08224 D28 -0.01188 -0.00000 0.00003 -0.00001 0.00003 -0.01186 D29 3.14105 -0.00000 -0.00001 -0.00000 -0.00002 3.14103 D30 1.14425 0.00000 -0.00001 -0.00007 -0.00008 1.14416 D31 -0.96219 0.00000 -0.00000 -0.00007 -0.00007 -0.96226 D32 -3.00883 -0.00000 0.00009 -0.00013 -0.00004 -3.00887 D33 -3.04970 0.00000 -0.00000 -0.00006 -0.00006 -3.04976 D34 1.12704 0.00000 0.00001 -0.00005 -0.00004 1.12700 D35 -0.91960 -0.00000 0.00010 -0.00011 -0.00001 -0.91961 D36 -0.96275 0.00000 0.00001 -0.00006 -0.00005 -0.96280 D37 -3.06918 0.00000 0.00002 -0.00006 -0.00004 -3.06922 D38 1.16736 -0.00000 0.00011 -0.00012 -0.00001 1.16735 D39 -0.05429 0.00000 0.00007 -0.00004 0.00003 -0.05426 D40 -3.13076 0.00000 0.00006 0.00002 0.00008 -3.13068 D41 1.98541 -0.00000 0.00008 -0.00006 0.00001 1.98542 D42 -1.09107 -0.00000 0.00007 -0.00001 0.00006 -1.09101 D43 -2.18429 0.00000 0.00006 -0.00003 0.00002 -2.18427 D44 1.02242 0.00000 0.00005 0.00002 0.00007 1.02250 D45 0.09652 0.00000 -0.00014 0.00019 0.00004 0.09657 D46 -3.02868 -0.00000 -0.00006 0.00012 0.00006 -3.02862 D47 -1.96376 0.00001 -0.00024 0.00025 0.00002 -1.96374 D48 1.19422 0.00000 -0.00015 0.00019 0.00004 1.19425 D49 2.22053 0.00000 -0.00018 0.00020 0.00002 2.22055 D50 -0.90468 -0.00000 -0.00010 0.00014 0.00004 -0.90464 D51 -3.10305 0.00000 0.00003 0.00004 0.00007 -3.10298 D52 -0.03617 0.00000 -0.00003 0.00002 -0.00001 -0.03618 D53 -0.02472 0.00000 0.00003 -0.00001 0.00002 -0.02470 D54 3.04216 -0.00000 -0.00003 -0.00003 -0.00006 3.04210 D55 0.06375 0.00000 -0.00003 -0.00004 -0.00007 0.06368 D56 -3.12412 -0.00000 -0.00003 -0.00012 -0.00015 -3.12427 D57 -3.01356 0.00000 -0.00004 0.00002 -0.00002 -3.01358 D58 0.08175 -0.00000 -0.00003 -0.00007 -0.00010 0.08166 D59 -3.14088 0.00000 0.00000 0.00003 0.00004 -3.14084 D60 -0.06703 0.00000 -0.00002 0.00007 0.00005 -0.06698 D61 0.07252 0.00000 0.00006 0.00006 0.00012 0.07264 D62 -3.13681 0.00000 0.00004 0.00009 0.00013 -3.13669 D63 -3.10941 -0.00000 -0.00002 -0.00001 -0.00003 -3.10944 D64 0.10636 -0.00000 0.00001 -0.00008 -0.00006 0.10630 D65 0.10078 -0.00000 -0.00000 -0.00004 -0.00004 0.10074 D66 -2.96663 -0.00000 0.00004 -0.00011 -0.00008 -2.96671 D67 -0.04306 -0.00000 0.00001 -0.00004 -0.00004 -0.04310 D68 3.02077 0.00000 -0.00003 0.00003 0.00000 3.02077 D69 3.04647 0.00000 0.00002 0.00001 0.00003 3.04650 D70 -0.04769 0.00000 0.00001 0.00010 0.00011 -0.04758 D71 0.08378 0.00000 0.00017 -0.00002 0.00015 0.08392 D72 -3.11377 -0.00000 0.00016 -0.00007 0.00009 -3.11369 D73 -3.07392 0.00000 0.00009 0.00004 0.00013 -3.07379 D74 0.01171 0.00000 0.00008 -0.00001 0.00007 0.01178 D75 0.00845 0.00000 -0.00003 -0.00001 -0.00003 0.00842 D76 3.13797 0.00000 0.00003 -0.00001 0.00002 3.13798 D77 -3.12286 -0.00000 -0.00011 0.00001 -0.00010 -3.12296 D78 0.00666 -0.00000 -0.00006 0.00001 -0.00005 0.00661 D79 -3.06107 -0.00000 -0.00077 -0.00005 -0.00082 -3.06189 D80 0.07996 -0.00000 -0.00075 -0.00005 -0.00080 0.07916 D81 0.09319 -0.00000 -0.00082 -0.00005 -0.00087 0.09232 D82 -3.04896 -0.00000 -0.00081 -0.00004 -0.00085 -3.04981 D83 -3.13864 -0.00000 -0.00001 0.00000 -0.00001 -3.13865 D84 0.01033 -0.00000 -0.00008 -0.00000 -0.00008 0.01026 D85 0.00351 -0.00000 -0.00003 -0.00000 -0.00003 0.00348 D86 -3.13070 -0.00000 -0.00009 -0.00000 -0.00010 -3.13080 D87 3.13895 0.00000 0.00001 0.00000 0.00001 3.13896 D88 -0.00171 0.00000 0.00001 -0.00000 0.00001 -0.00170 D89 -0.00319 0.00000 0.00003 0.00000 0.00003 -0.00316 D90 3.13934 0.00000 0.00003 0.00000 0.00003 3.13937 D91 -0.00132 -0.00000 0.00001 -0.00000 0.00001 -0.00131 D92 -3.14032 -0.00000 -0.00001 -0.00000 -0.00001 -3.14033 D93 3.13304 0.00000 0.00007 0.00000 0.00007 3.13312 D94 -0.00596 0.00000 0.00005 0.00000 0.00005 -0.00591 D95 -0.00124 0.00000 0.00001 0.00000 0.00001 -0.00123 D96 -3.14158 0.00000 -0.00000 0.00000 -0.00000 -3.14158 D97 3.13777 0.00000 0.00003 0.00000 0.00003 3.13780 D98 -0.00257 0.00000 0.00002 0.00000 0.00002 -0.00255 D99 0.00157 -0.00000 -0.00001 -0.00000 -0.00001 0.00155 D100 -3.14082 -0.00000 -0.00001 0.00000 -0.00001 -3.14082 D101 -3.14128 -0.00000 -0.00000 0.00000 -0.00000 -3.14128 D102 -0.00048 -0.00000 0.00000 0.00000 0.00001 -0.00047 D103 0.00067 -0.00000 -0.00001 -0.00000 -0.00001 0.00066 D104 3.14132 0.00000 -0.00001 0.00000 -0.00000 3.14131 D105 -3.14013 -0.00000 -0.00001 -0.00000 -0.00001 -3.14014 D106 0.00052 -0.00000 -0.00001 -0.00000 -0.00001 0.00051 Item Value Threshold Converged? Maximum Force 0.000023 0.000002 NO RMS Force 0.000004 0.000001 NO Maximum Displacement 0.002603 0.000006 NO RMS Displacement 0.000426 0.000004 NO Predicted change in Energy=-9.292695D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.190302 5.345142 7.723804 2 9 0 -0.334688 7.413925 1.484047 3 9 0 2.979775 10.160272 4.813529 4 8 0 2.744122 5.924386 5.047832 5 1 0 1.795211 5.746434 5.011606 6 7 0 5.127789 6.101309 1.595194 7 7 0 4.904508 8.156800 2.513794 8 7 0 4.749675 7.197232 3.450964 9 7 0 1.894821 7.714371 8.751872 10 7 0 -0.119741 9.172762 15.933878 11 6 0 5.129123 7.448891 1.423020 12 6 0 4.880852 5.981657 2.884366 13 6 0 4.435182 7.539723 4.812888 14 6 0 2.941726 7.315552 5.144116 15 6 0 2.030560 8.099187 4.136745 16 6 0 1.211898 7.397423 3.246775 17 6 0 0.446045 8.102600 2.330245 18 6 0 0.411542 9.500468 2.325687 19 6 0 1.257815 10.161508 3.183790 20 6 0 2.070581 9.491245 4.050595 21 6 0 2.591832 7.835419 6.478940 22 6 0 2.219158 7.113180 7.601232 23 6 0 1.741930 5.493086 9.349502 24 6 0 1.636057 6.832754 9.730717 25 6 0 1.261929 7.312421 11.070241 26 6 0 1.075873 6.430521 12.142582 27 6 0 0.720223 6.904884 13.394628 28 6 0 0.545729 8.280508 13.593437 29 6 0 0.732361 9.171348 12.528269 30 6 0 1.087490 8.686785 11.280395 31 6 0 0.178666 8.773491 14.884469 32 1 0 5.306752 7.923879 0.467826 33 1 0 4.788207 5.063153 3.445552 34 1 0 1.203472 6.314943 3.199989 35 1 0 -0.324168 10.006518 1.702524 36 1 0 2.610294 8.912300 6.610377 37 1 0 1.567496 4.611683 9.951196 38 1 0 1.214013 5.362465 12.011015 39 1 0 0.578557 6.217871 14.221770 40 1 0 0.597222 10.236021 12.685480 41 1 0 1.234218 9.367161 10.449029 42 1 0 4.694998 8.586811 4.955871 43 1 0 5.025599 6.917906 5.491209 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.042017 0.000000 3 F 5.681413 5.441832 0.000000 4 O 2.793397 4.939470 4.248901 0.000000 5 H 2.770046 4.445297 4.574318 0.966132 0.000000 6 N 6.838164 5.619071 5.607746 4.199271 4.785800 7 N 6.512798 5.390863 3.606560 4.009025 4.660112 8 N 5.313925 5.455865 3.710624 2.862231 3.642701 9 N 2.599516 7.608038 4.761313 4.200627 4.227563 10 N 9.348385 14.558068 11.586386 11.715787 11.606154 11 C 7.263767 5.464264 4.844258 4.599088 5.185680 12 C 5.573543 5.586962 4.979618 3.041296 3.755218 13 C 4.281251 5.817961 2.997580 2.350361 3.197627 14 C 3.331959 4.913315 2.864117 1.408425 1.947867 15 C 4.525182 3.619501 2.367935 2.463537 2.521154 16 C 5.021248 2.345081 3.635030 2.785922 2.486091 17 C 6.303688 1.341592 4.101280 4.172656 3.815948 18 C 7.040625 2.370418 3.636004 5.063534 4.818866 19 C 6.684209 3.602000 2.370907 4.861787 4.808595 20 C 5.540485 4.085063 1.362461 3.764389 3.875949 21 C 2.812898 5.804407 2.886007 2.392345 2.674235 22 C 1.772517 6.635701 4.199357 2.865078 2.958697 23 C 1.692873 8.358668 6.624948 4.437879 4.345615 24 C 2.558882 8.498774 6.087420 4.897178 4.845145 25 C 3.991329 9.718776 7.085739 6.355545 6.280427 26 C 4.684613 10.796348 8.441025 7.305799 7.199739 27 C 6.062357 11.968036 9.451899 8.644452 8.530690 28 C 6.765618 12.172240 9.302950 9.132995 9.034963 29 C 6.312554 11.233965 8.096052 8.399219 8.328260 30 C 5.003210 9.980541 6.897265 7.015705 6.960190 31 C 8.189956 13.478993 10.544819 10.557386 10.452259 32 H 8.307308 5.754876 5.413078 5.616182 6.141508 33 H 5.013190 5.968054 5.578746 2.736294 3.446363 34 H 4.730671 2.553067 4.532694 2.437347 1.988797 35 H 8.019152 2.601804 4.540708 6.104858 5.795697 36 H 3.760416 6.098959 2.218696 3.374476 3.639112 37 H 2.426339 9.119401 7.692658 5.210625 5.073368 38 H 4.397001 10.836236 8.828401 7.151427 7.033986 39 H 6.751514 12.826306 10.479664 9.430638 9.302130 40 H 7.146805 11.588993 8.224956 9.029565 8.971059 41 H 4.951524 9.308464 5.952718 6.580687 6.556672 42 H 4.944025 6.223099 2.331958 3.301952 4.059509 43 H 3.936620 6.710891 3.893274 2.527608 3.469549 6 7 8 9 10 6 N 0.000000 7 N 2.262459 0.000000 8 N 2.188127 1.350196 0.000000 9 N 8.016988 6.940286 6.042950 0.000000 10 N 15.574603 14.365720 13.543895 7.600433 0.000000 11 C 1.358537 1.319612 2.078430 8.015189 15.526987 12 C 1.318051 2.206610 1.347541 6.807813 14.334534 13 C 3.591977 2.426290 1.439112 4.690366 12.128090 14 C 4.341440 3.388038 2.479807 3.777694 11.368412 15 C 4.477033 3.301040 2.945744 4.633131 12.039465 16 C 4.443178 3.840479 3.549315 5.556342 12.879739 17 C 5.144335 4.462568 4.538384 6.594464 13.657386 18 C 5.859256 4.693354 5.038903 6.832724 13.622501 19 C 5.829712 4.214987 4.588180 6.115374 12.862350 20 C 5.183356 3.489075 3.577652 5.028934 12.087653 21 C 5.769679 4.601537 3.772560 2.380482 9.926579 22 C 6.749557 5.846561 4.861616 1.338132 8.896365 23 C 8.483117 7.989003 6.836914 2.305351 7.769160 24 C 8.883351 8.032424 7.018743 1.342514 6.858402 25 C 10.304765 9.337780 8.380395 2.436586 5.387472 26 C 11.303707 10.504858 9.467254 3.716969 4.829421 27 C 12.621372 11.724678 10.733052 4.856968 3.506652 28 C 13.026973 11.906836 11.032516 5.057797 2.591647 29 C 12.176907 10.896138 10.120939 4.211326 3.510592 30 C 10.807952 9.576210 8.770995 2.826800 4.832027 31 C 14.430496 13.256979 12.413853 6.455670 1.161776 32 H 2.150522 2.098104 3.120491 8.961617 16.437923 33 H 2.148700 3.233009 2.134434 6.599823 14.033358 34 H 4.245146 4.190580 3.662919 5.767128 13.117544 35 H 6.707161 5.605236 6.057476 7.737645 14.257222 36 H 6.276266 4.755648 4.183336 2.555961 9.718467 37 H 9.204208 8.889232 7.685333 3.342483 7.709909 38 H 11.151362 10.565285 9.441491 4.076392 5.629043 39 H 13.421607 12.631310 11.591705 5.821670 3.485731 40 H 12.673449 11.240065 10.571347 4.849304 3.492370 41 H 10.208628 8.826322 8.126497 2.459361 5.652837 42 H 4.202283 2.488483 2.049065 4.797058 12.001737 43 H 3.981986 3.227154 2.077681 4.589995 11.857834 11 12 13 14 15 11 C 0.000000 12 C 2.085652 0.000000 13 C 3.461360 2.519006 0.000000 14 C 4.318453 3.262815 1.546084 0.000000 15 C 4.169926 3.765177 2.559762 1.568153 0.000000 16 C 4.321272 3.949299 3.586436 2.568835 1.398116 17 C 4.814729 4.947016 4.732184 3.842621 2.402944 18 C 5.222964 5.715671 5.120583 4.372554 2.804414 19 C 5.044366 5.539604 4.429829 3.844203 2.399672 20 C 4.519960 4.644882 3.159251 2.586179 1.395295 21 C 5.670060 4.647259 2.502220 1.474600 2.422907 22 C 6.837464 5.532973 3.587139 2.569140 3.607000 23 C 8.838969 7.203438 5.658904 4.737739 5.835058 24 C 9.033214 7.624014 5.702626 4.793201 5.749087 25 C 10.394359 9.048541 7.019663 6.159602 7.020197 26 C 11.505430 10.019676 8.138777 7.296795 8.233425 27 C 12.769250 11.341464 9.372844 8.554220 9.426120 28 C 13.031429 11.779738 9.631960 8.835325 9.574269 29 C 12.067516 10.972192 8.712071 7.927862 8.558769 30 C 10.725438 9.602116 7.372343 6.555333 7.229549 31 C 14.403896 13.187395 11.003493 10.229104 10.926929 32 H 1.081463 3.129422 4.448233 5.275518 4.921904 33 H 3.146205 1.080352 2.850900 3.371633 4.159311 34 H 4.455805 3.705917 3.813854 2.793273 2.178328 35 H 6.029757 6.684945 6.197649 5.454531 3.886912 36 H 5.949348 5.256164 2.906054 2.193028 2.667602 37 H 9.667716 7.924346 6.572614 5.683963 6.795951 38 H 11.479847 9.855193 8.181040 7.345328 8.376188 39 H 13.639320 12.128573 10.254165 9.444219 10.361244 40 H 12.455891 11.511340 9.163932 8.420095 8.927563 41 H 10.015932 9.054486 6.734374 5.938585 6.487438 42 H 3.736892 3.333543 1.088275 2.173821 2.829837 43 H 4.104001 2.773653 1.093329 2.149680 3.492887 16 17 18 19 20 16 C 0.000000 17 C 1.387022 0.000000 18 C 2.431413 1.398302 0.000000 19 C 2.765184 2.372048 1.374588 0.000000 20 C 2.401573 2.743548 2.393283 1.364255 0.000000 21 C 3.541603 4.678404 4.977506 4.248330 2.985016 22 C 4.478467 5.648556 6.066135 5.452548 4.276014 23 C 6.414882 7.599924 8.195305 7.748841 6.646179 24 C 6.522290 7.602343 7.965588 7.354313 6.286506 25 C 7.824088 8.813488 9.054167 8.385311 7.394364 26 C 8.949234 9.973690 10.307150 9.706355 8.708486 27 C 10.171689 11.132397 11.373381 10.731068 9.788957 28 C 10.405625 11.265038 11.334395 10.602169 9.739450 29 C 9.461654 10.257869 10.212929 9.411472 8.588604 30 C 8.137382 8.992102 9.016972 8.231576 7.340547 31 C 11.764228 12.574980 12.581961 11.832035 11.021222 32 H 4.976700 5.208360 5.468122 5.364451 5.075990 33 H 4.275315 5.416319 6.332382 6.206884 5.230637 34 H 1.083524 2.127409 3.396929 3.846983 3.400632 35 H 3.398762 2.147595 1.088892 2.172749 3.393194 36 H 3.945147 4.864064 4.851703 3.889887 2.679357 37 H 7.268842 8.457130 9.131530 8.757525 7.673351 38 H 8.997387 10.090363 10.562794 10.047519 9.008264 39 H 11.056355 12.040686 12.341804 11.740982 10.788601 40 H 9.875455 10.573799 10.387532 9.524917 8.791286 41 H 7.466782 8.254392 8.165981 7.308574 6.454058 42 H 4.058035 5.018165 5.108878 4.175425 2.919776 43 H 4.451038 5.689245 6.162766 5.480997 4.174874 21 22 23 24 25 21 C 0.000000 22 C 1.385660 0.000000 23 C 3.801182 2.430823 0.000000 24 C 3.534528 2.225612 1.396870 0.000000 25 C 4.808556 3.604165 2.549769 1.471182 0.000000 26 C 6.028989 4.732545 3.020548 2.508524 1.400813 27 C 7.224649 5.987790 4.404555 3.777327 2.421220 28 C 7.416246 6.330050 5.216474 4.266780 2.795828 29 C 6.468131 5.542771 4.965219 3.756593 2.421136 30 C 5.103120 4.158502 3.788977 2.477873 1.401239 31 C 8.795241 7.743757 6.621232 5.696632 4.225698 32 H 6.596371 7.815111 9.874253 10.023258 11.364228 33 H 4.659503 5.298330 6.657422 7.250574 8.696535 34 H 3.871810 4.586910 6.227511 6.565490 7.933426 35 H 6.002573 7.045187 9.116803 8.852521 9.875626 36 H 1.085029 2.090840 4.466305 3.874295 4.926265 37 H 4.847504 3.493491 1.081358 2.233040 2.939322 38 H 6.214317 4.849897 2.716507 2.745839 2.165566 39 H 8.162178 6.879293 5.061397 4.654669 3.405462 40 H 6.947121 6.183234 5.910544 4.625151 3.405623 41 H 4.466649 3.763042 4.058964 2.664708 2.146773 42 H 2.703264 3.911433 6.131537 5.935738 7.127100 43 H 2.782205 3.516595 5.262986 5.428597 6.741398 26 27 28 29 30 26 C 0.000000 27 C 1.385325 0.000000 28 C 2.410080 1.400827 0.000000 29 C 2.789066 2.426435 1.401075 0.000000 30 C 2.415414 2.789272 2.410131 1.384958 0.000000 31 C 3.716508 2.450430 1.429871 2.452865 3.717907 32 H 12.507213 13.754156 13.966968 12.958994 11.631674 33 H 9.554551 10.905255 11.459911 10.762105 9.392059 34 H 8.944250 10.223122 10.598105 9.767180 8.422116 35 H 11.123968 12.141506 12.046976 10.909194 9.770879 36 H 6.254516 7.323124 7.309221 6.214112 4.917200 37 H 2.889989 4.223016 5.269744 5.303706 4.313192 38 H 1.084959 2.130086 3.386094 3.873904 3.406011 39 H 2.148387 1.084536 2.156467 3.408024 3.873788 40 H 3.873716 3.408005 2.156634 1.084668 2.148199 41 H 3.393678 3.873442 3.397371 2.147892 1.084256 42 H 8.330454 9.478414 9.587377 8.566527 7.281738 43 H 7.751041 9.000026 9.357992 8.545765 7.221655 31 32 33 34 35 31 C 0.000000 32 H 15.325101 0.000000 33 H 12.878793 4.161669 0.000000 34 H 11.984229 5.185585 3.804944 0.000000 35 H 13.249032 6.129366 7.321979 4.266592 0.000000 36 H 8.625119 6.780767 5.438322 4.511780 5.821976 37 H 6.602021 10.718535 7.273253 6.972259 10.036096 38 H 4.578622 12.512257 9.286097 8.862364 11.410443 39 H 2.670258 14.643677 11.626754 11.039909 13.111074 40 H 2.673899 13.296493 11.388555 10.281873 11.023926 41 H 4.597800 10.876259 8.955670 7.865466 8.907227 42 H 10.909132 4.577802 3.834830 4.520538 6.147509 43 H 10.731696 5.130829 2.771494 4.496878 7.246631 36 37 38 39 40 36 H 0.000000 37 H 5.544709 0.000000 38 H 6.611945 2.220693 0.000000 39 H 8.325935 4.668580 2.454172 0.000000 40 H 6.535409 6.328579 4.958515 4.301867 0.000000 41 H 4.103137 4.793066 4.298581 4.957973 2.482416 42 H 2.681291 7.108881 8.502277 10.412197 8.902725 43 H 3.326235 6.096608 7.710736 9.822878 9.076229 41 42 43 41 H 0.000000 42 H 6.539169 0.000000 43 H 6.704730 1.783572 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): 0.3177059 0.0584380 0.0553688 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 2805.3799426299 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 : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.92D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-102033.chk" B after Tr= 0.000632 -0.000328 0.000170 Rot= 1.000000 0.000005 -0.000002 -0.000023 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= 36813027. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2833. Iteration 1 A*A^-1 deviation from orthogonality is 2.06D-15 for 2482 1750. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2833. Iteration 1 A^-1*A deviation from orthogonality is 2.55D-15 for 2490 1705. Error on total polarization charges = 0.00580 SCF Done: E(RPBE1PBE) = -1753.08832302 A.U. after 7 cycles NFock= 7 Conv=0.56D-08 -V/T= 2.0069 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 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 0.000000204 -0.000010386 0.000001174 2 9 0.000001923 0.000001236 0.000004023 3 9 0.000006521 0.000006442 0.000006384 4 8 -0.000020593 -0.000027297 -0.000000535 5 1 0.000017035 0.000002556 0.000001319 6 7 -0.000005475 -0.000005383 0.000004551 7 7 -0.000002667 -0.000000764 -0.000005961 8 7 -0.000005752 -0.000002281 0.000009417 9 7 -0.000000720 -0.000002971 -0.000004562 10 7 -0.000000663 0.000000428 0.000004403 11 6 0.000005215 0.000009175 -0.000000954 12 6 0.000003959 -0.000003705 -0.000010315 13 6 0.000005131 -0.000003522 0.000001010 14 6 -0.000001950 0.000040332 -0.000014199 15 6 0.000008614 -0.000016681 0.000008548 16 6 -0.000000343 0.000003497 -0.000002495 17 6 -0.000005335 -0.000007946 -0.000006280 18 6 -0.000004708 0.000002710 0.000000059 19 6 0.000008084 0.000007049 0.000007216 20 6 -0.000016244 -0.000003788 -0.000015054 21 6 -0.000003767 -0.000005368 0.000010344 22 6 0.000003378 0.000013177 -0.000000578 23 6 0.000002280 -0.000000082 -0.000001103 24 6 0.000001118 0.000000863 -0.000000423 25 6 0.000000705 -0.000003504 0.000002210 26 6 0.000000425 -0.000003545 -0.000000507 27 6 0.000000964 -0.000004502 0.000002858 28 6 -0.000001319 0.000001276 0.000005523 29 6 0.000001032 0.000003651 -0.000004209 30 6 0.000001096 0.000005637 0.000003579 31 6 0.000004737 -0.000002338 -0.000009068 32 1 -0.000001668 -0.000000023 0.000001350 33 1 -0.000000212 0.000003823 0.000000261 34 1 0.000000689 0.000001046 0.000003637 35 1 -0.000000067 -0.000001839 0.000000100 36 1 -0.000001791 -0.000001022 -0.000001904 37 1 0.000001494 0.000001609 -0.000000632 38 1 -0.000000595 0.000002693 0.000001716 39 1 0.000001542 0.000000509 -0.000001948 40 1 0.000000951 -0.000001716 -0.000000598 41 1 -0.000000328 -0.000000935 0.000001601 42 1 -0.000000041 -0.000001754 0.000000231 43 1 -0.000002859 0.000003643 -0.000000193 ------------------------------------------------------------------- Cartesian Forces: Max 0.000040332 RMS 0.000006902 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000024878 RMS 0.000003047 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= -1.24D-08 DEPred=-9.29D-09 R= 1.34D+00 Trust test= 1.34D+00 RLast= 1.84D-03 DXMaxT set to 9.62D-02 ITU= 0 0 0 0 0 0 0 0 1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00101 0.00301 0.00426 0.00944 0.01198 Eigenvalues --- 0.01311 0.01489 0.01572 0.01698 0.01763 Eigenvalues --- 0.01797 0.01835 0.02003 0.02031 0.02046 Eigenvalues --- 0.02073 0.02075 0.02137 0.02143 0.02178 Eigenvalues --- 0.02182 0.02189 0.02208 0.02214 0.02222 Eigenvalues --- 0.02284 0.02303 0.02356 0.02359 0.02454 Eigenvalues --- 0.02511 0.02520 0.02612 0.03462 0.04623 Eigenvalues --- 0.05540 0.06373 0.06922 0.07331 0.07769 Eigenvalues --- 0.08066 0.08287 0.09458 0.12736 0.13412 Eigenvalues --- 0.15670 0.15830 0.15978 0.15984 0.16000 Eigenvalues --- 0.16002 0.16007 0.16010 0.16076 0.16255 Eigenvalues --- 0.16600 0.17468 0.20574 0.22019 0.22353 Eigenvalues --- 0.22894 0.23316 0.23577 0.23755 0.23820 Eigenvalues --- 0.23928 0.24277 0.24568 0.24985 0.24999 Eigenvalues --- 0.25044 0.25092 0.25453 0.25875 0.26505 Eigenvalues --- 0.27566 0.28360 0.31067 0.33177 0.34346 Eigenvalues --- 0.34605 0.34804 0.34978 0.35199 0.35325 Eigenvalues --- 0.35372 0.35450 0.35481 0.35530 0.35692 Eigenvalues --- 0.35822 0.35868 0.36452 0.36723 0.38817 Eigenvalues --- 0.40025 0.41126 0.41745 0.42348 0.42467 Eigenvalues --- 0.43883 0.44351 0.45217 0.45604 0.45928 Eigenvalues --- 0.46571 0.46713 0.47120 0.47598 0.48879 Eigenvalues --- 0.49143 0.50309 0.51782 0.52334 0.52444 Eigenvalues --- 0.53874 0.54398 0.55786 0.57082 0.59855 Eigenvalues --- 0.62467 0.69161 1.27159 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 16 15 14 13 12 11 10 9 8 7 RFO step: Lambda=-1.62201143D-08. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 2.32495 -1.32495 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00064543 RMS(Int)= 0.00000017 Iteration 2 RMS(Cart)= 0.00000029 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34957 0.00001 0.00002 0.00001 0.00003 3.34960 R2 3.19907 -0.00000 0.00004 -0.00002 0.00002 3.19909 R3 2.53524 -0.00000 -0.00001 -0.00000 -0.00001 2.53523 R4 2.57468 0.00001 0.00003 0.00000 0.00003 2.57471 R5 1.82573 -0.00002 0.00002 -0.00002 -0.00001 1.82572 R6 2.66154 0.00002 -0.00002 0.00004 0.00002 2.66156 R7 2.56726 0.00001 -0.00001 0.00001 0.00000 2.56726 R8 2.49076 -0.00000 -0.00002 0.00001 -0.00002 2.49074 R9 2.55150 0.00000 -0.00000 0.00001 0.00000 2.55150 R10 2.49370 -0.00000 0.00000 -0.00000 -0.00000 2.49370 R11 2.54648 0.00000 0.00002 -0.00000 0.00002 2.54650 R12 2.71953 -0.00000 -0.00002 0.00001 -0.00001 2.71951 R13 2.52870 -0.00000 -0.00001 -0.00000 -0.00001 2.52869 R14 2.53698 0.00000 -0.00001 0.00001 -0.00000 2.53698 R15 2.19544 0.00000 -0.00000 0.00000 0.00000 2.19544 R16 2.04367 -0.00000 -0.00000 -0.00000 -0.00000 2.04366 R17 2.04157 -0.00000 0.00000 -0.00001 -0.00000 2.04157 R18 2.92168 -0.00000 -0.00001 0.00000 -0.00001 2.92166 R19 2.05654 -0.00000 -0.00000 -0.00000 -0.00001 2.05654 R20 2.06609 -0.00000 -0.00000 -0.00000 -0.00000 2.06609 R21 2.96338 -0.00001 0.00006 -0.00006 0.00001 2.96339 R22 2.78659 0.00000 0.00002 -0.00000 0.00002 2.78661 R23 2.64206 -0.00000 0.00000 -0.00000 -0.00000 2.64205 R24 2.63673 0.00001 -0.00001 0.00002 0.00000 2.63673 R25 2.62109 0.00000 0.00000 -0.00000 0.00000 2.62109 R26 2.04756 -0.00000 -0.00000 0.00000 -0.00000 2.04756 R27 2.64241 0.00001 0.00000 0.00001 0.00001 2.64242 R28 2.59759 0.00001 -0.00000 0.00001 0.00000 2.59760 R29 2.05771 -0.00000 0.00000 -0.00000 -0.00000 2.05771 R30 2.57807 -0.00000 -0.00000 -0.00001 -0.00001 2.57806 R31 2.61852 -0.00000 0.00001 -0.00001 -0.00000 2.61852 R32 2.05041 -0.00000 -0.00001 0.00000 -0.00001 2.05040 R33 2.63970 0.00000 -0.00001 0.00001 -0.00001 2.63969 R34 2.04347 -0.00000 -0.00000 -0.00000 -0.00000 2.04346 R35 2.78013 0.00000 0.00001 0.00000 0.00002 2.78015 R36 2.64715 0.00000 0.00000 0.00000 0.00000 2.64716 R37 2.64796 0.00000 0.00001 0.00000 0.00002 2.64797 R38 2.61789 -0.00000 -0.00002 0.00000 -0.00001 2.61787 R39 2.05028 -0.00000 -0.00000 -0.00001 -0.00001 2.05027 R40 2.64718 0.00000 0.00001 -0.00000 0.00001 2.64719 R41 2.04948 -0.00000 0.00000 -0.00000 -0.00000 2.04948 R42 2.64765 0.00000 0.00000 0.00000 0.00000 2.64765 R43 2.70207 -0.00001 -0.00001 -0.00000 -0.00002 2.70205 R44 2.61719 -0.00000 -0.00001 -0.00000 -0.00001 2.61718 R45 2.04973 -0.00000 0.00000 -0.00000 0.00000 2.04973 R46 2.04895 -0.00000 -0.00000 -0.00000 -0.00001 2.04894 A1 1.55434 -0.00000 -0.00001 0.00000 -0.00001 1.55433 A2 1.89895 0.00000 -0.00000 0.00001 0.00000 1.89895 A3 1.78666 0.00000 0.00001 -0.00000 0.00000 1.78666 A4 1.78442 0.00000 -0.00001 0.00002 0.00000 1.78442 A5 1.91567 -0.00000 0.00001 -0.00001 -0.00001 1.91566 A6 2.10923 -0.00000 -0.00001 0.00000 -0.00001 2.10922 A7 2.25734 0.00001 0.00001 0.00002 0.00002 2.25737 A8 1.95912 0.00000 0.00000 0.00001 0.00001 1.95913 A9 2.01219 -0.00000 0.00001 -0.00001 -0.00000 2.01219 A10 2.15049 0.00000 0.00001 -0.00000 0.00001 2.15050 A11 2.12048 0.00000 -0.00002 0.00001 -0.00001 2.12048 A12 1.92581 0.00000 -0.00001 0.00001 0.00000 1.92581 A13 2.21594 0.00000 -0.00002 0.00001 -0.00001 2.21593 A14 2.14144 -0.00000 0.00003 -0.00003 0.00000 2.14144 A15 1.95987 -0.00000 -0.00001 0.00000 -0.00001 1.95986 A16 1.87669 0.00000 0.00004 -0.00002 0.00002 1.87671 A17 1.91110 0.00000 -0.00001 0.00002 0.00001 1.91111 A18 1.91981 0.00000 -0.00000 0.00000 0.00000 1.91981 A19 1.88205 -0.00000 -0.00003 0.00001 -0.00002 1.88203 A20 1.91429 -0.00000 0.00002 -0.00002 0.00000 1.91429 A21 1.83806 -0.00000 -0.00001 -0.00000 -0.00002 1.83804 A22 1.94782 -0.00000 -0.00001 -0.00000 -0.00001 1.94781 A23 1.95716 -0.00000 0.00004 -0.00004 0.00000 1.95716 A24 1.92963 0.00000 0.00000 0.00003 0.00004 1.92967 A25 1.95198 -0.00000 0.00004 -0.00001 0.00004 1.95201 A26 1.84155 0.00000 -0.00006 0.00001 -0.00004 1.84151 A27 2.09245 0.00000 -0.00004 0.00002 -0.00002 2.09244 A28 2.11947 0.00000 0.00002 -0.00000 0.00002 2.11949 A29 2.06947 -0.00000 0.00002 -0.00002 0.00000 2.06947 A30 2.08145 0.00000 -0.00002 0.00001 -0.00001 2.08144 A31 2.13352 -0.00000 -0.00001 -0.00000 -0.00001 2.13351 A32 2.06587 0.00000 0.00002 -0.00000 0.00002 2.06589 A33 2.06818 -0.00000 0.00001 -0.00001 0.00000 2.06819 A34 2.09065 0.00000 -0.00002 0.00001 -0.00001 2.09064 A35 2.12237 -0.00000 0.00001 -0.00001 0.00000 2.12237 A36 2.05277 0.00000 0.00001 0.00000 0.00002 2.05278 A37 2.07502 -0.00000 0.00000 -0.00001 -0.00001 2.07502 A38 2.15284 0.00000 -0.00001 0.00000 -0.00001 2.15284 A39 2.12604 -0.00000 -0.00001 -0.00002 -0.00003 2.12601 A40 2.06516 -0.00000 0.00000 -0.00001 -0.00000 2.06515 A41 2.10842 -0.00000 -0.00001 -0.00001 -0.00002 2.10840 A42 2.10866 0.00001 0.00000 0.00002 0.00002 2.10869 A43 2.23093 -0.00000 -0.00002 0.00001 -0.00001 2.23092 A44 2.04375 -0.00000 -0.00001 -0.00001 -0.00001 2.04374 A45 2.00840 0.00000 0.00003 -0.00001 0.00002 2.00842 A46 1.96572 -0.00000 0.00000 -0.00000 -0.00000 1.96571 A47 2.18988 -0.00000 -0.00000 0.00000 -0.00000 2.18988 A48 2.12641 0.00000 -0.00000 0.00000 0.00000 2.12641 A49 1.94547 0.00000 -0.00001 0.00001 0.00000 1.94547 A50 2.10115 -0.00000 -0.00000 -0.00001 -0.00001 2.10114 A51 2.23653 -0.00000 0.00001 -0.00000 0.00001 2.23654 A52 2.00007 -0.00000 0.00001 -0.00001 0.00000 2.00007 A53 2.09298 0.00000 -0.00002 0.00001 -0.00001 2.09297 A54 2.19008 -0.00000 0.00000 0.00000 0.00001 2.19008 A55 2.12412 0.00000 0.00002 -0.00000 0.00002 2.12414 A56 2.08060 -0.00000 -0.00001 0.00000 -0.00001 2.08059 A57 2.07847 0.00000 -0.00001 0.00000 -0.00001 2.07846 A58 2.10643 -0.00000 0.00001 -0.00000 0.00001 2.10644 A59 2.10600 0.00000 0.00001 0.00001 0.00002 2.10601 A60 2.07073 -0.00000 -0.00002 -0.00001 -0.00002 2.07071 A61 2.09037 -0.00000 0.00001 -0.00000 0.00000 2.09037 A62 2.10124 -0.00000 -0.00000 -0.00000 -0.00000 2.10124 A63 2.09157 0.00000 -0.00001 0.00001 0.00000 2.09157 A64 2.09428 0.00000 -0.00001 0.00001 -0.00001 2.09427 A65 2.09288 -0.00000 0.00000 -0.00000 0.00000 2.09288 A66 2.09602 -0.00000 0.00001 -0.00000 0.00001 2.09603 A67 2.09058 -0.00000 0.00001 -0.00001 0.00000 2.09059 A68 2.09130 0.00000 -0.00001 0.00001 -0.00000 2.09130 A69 2.10130 -0.00000 -0.00000 -0.00000 -0.00000 2.10129 A70 2.10624 0.00000 0.00000 0.00000 0.00000 2.10624 A71 2.07559 0.00000 -0.00001 0.00000 -0.00000 2.07559 A72 2.10136 -0.00000 0.00000 -0.00001 -0.00000 2.10136 A73 3.14043 -0.00000 -0.00000 -0.00001 -0.00001 3.14042 A74 3.14141 -0.00000 -0.00006 0.00003 -0.00003 3.14138 D1 -0.00438 -0.00000 -0.00001 0.00001 0.00001 -0.00437 D2 3.08566 -0.00000 -0.00008 0.00003 -0.00005 3.08561 D3 -0.00215 -0.00000 0.00003 -0.00002 0.00001 -0.00214 D4 3.13013 0.00000 0.00011 0.00001 0.00012 3.13025 D5 -2.88140 -0.00000 -0.00041 0.00022 -0.00019 -2.88160 D6 -0.78696 -0.00000 -0.00042 0.00025 -0.00017 -0.78713 D7 1.27498 0.00000 -0.00047 0.00025 -0.00023 1.27476 D8 0.00292 -0.00000 -0.00001 -0.00002 -0.00003 0.00289 D9 3.13742 0.00000 0.00000 -0.00001 -0.00000 3.13742 D10 -0.00582 0.00000 -0.00000 0.00004 0.00004 -0.00578 D11 3.13506 0.00000 -0.00001 0.00001 0.00000 3.13507 D12 -0.00475 -0.00000 -0.00001 0.00003 0.00002 -0.00473 D13 -3.10405 -0.00000 -0.00003 0.00000 -0.00003 -3.10408 D14 0.00111 0.00000 0.00001 -0.00001 0.00001 0.00112 D15 -3.13352 -0.00000 0.00000 -0.00002 -0.00002 -3.13354 D16 0.00703 -0.00000 0.00001 -0.00005 -0.00003 0.00699 D17 -3.13389 0.00000 0.00002 -0.00002 -0.00000 -3.13389 D18 3.10168 -0.00000 0.00003 -0.00002 0.00001 3.10169 D19 -0.03924 0.00000 0.00004 0.00001 0.00005 -0.03920 D20 1.78390 0.00000 -0.00004 0.00002 -0.00002 1.78388 D21 -0.33031 0.00000 -0.00006 0.00003 -0.00003 -0.33034 D22 -2.40916 -0.00000 -0.00009 0.00005 -0.00005 -2.40921 D23 -1.30623 0.00000 -0.00007 -0.00001 -0.00007 -1.30631 D24 2.86274 -0.00000 -0.00008 -0.00000 -0.00008 2.86266 D25 0.78389 -0.00000 -0.00012 0.00002 -0.00010 0.78379 D26 0.00993 0.00000 -0.00001 -0.00000 -0.00002 0.00992 D27 -3.08224 0.00000 0.00005 -0.00002 0.00003 -3.08220 D28 -0.01186 -0.00000 0.00003 -0.00001 0.00003 -0.01183 D29 3.14103 -0.00000 -0.00003 -0.00001 -0.00004 3.14100 D30 1.14416 0.00000 -0.00011 0.00019 0.00008 1.14424 D31 -0.96226 0.00000 -0.00009 0.00018 0.00009 -0.96217 D32 -3.00887 -0.00000 -0.00005 0.00014 0.00009 -3.00878 D33 -3.04976 0.00000 -0.00008 0.00018 0.00010 -3.04966 D34 1.12700 0.00000 -0.00006 0.00016 0.00011 1.12711 D35 -0.91961 -0.00000 -0.00001 0.00013 0.00011 -0.91950 D36 -0.96280 0.00000 -0.00007 0.00016 0.00009 -0.96271 D37 -3.06922 0.00000 -0.00005 0.00015 0.00009 -3.06913 D38 1.16735 -0.00000 -0.00001 0.00011 0.00010 1.16745 D39 -0.05426 0.00000 0.00004 0.00003 0.00007 -0.05419 D40 -3.13068 0.00000 0.00010 -0.00002 0.00008 -3.13060 D41 1.98542 0.00000 0.00001 0.00005 0.00006 1.98548 D42 -1.09101 0.00000 0.00008 -0.00001 0.00008 -1.09093 D43 -2.18427 0.00000 0.00003 0.00007 0.00010 -2.18416 D44 1.02250 0.00000 0.00010 0.00001 0.00011 1.02261 D45 0.09657 0.00000 0.00006 0.00004 0.00010 0.09667 D46 -3.02862 0.00000 0.00008 0.00001 0.00010 -3.02852 D47 -1.96374 0.00000 0.00002 0.00007 0.00010 -1.96365 D48 1.19425 0.00000 0.00005 0.00004 0.00009 1.19435 D49 2.22055 0.00000 0.00003 0.00003 0.00006 2.22061 D50 -0.90464 0.00000 0.00006 -0.00000 0.00005 -0.90458 D51 -3.10298 -0.00000 0.00010 -0.00005 0.00004 -3.10294 D52 -0.03618 0.00000 -0.00001 0.00001 -0.00001 -0.03619 D53 -0.02470 0.00000 0.00003 0.00000 0.00003 -0.02467 D54 3.04210 0.00000 -0.00008 0.00006 -0.00002 3.04208 D55 0.06368 -0.00000 -0.00009 0.00000 -0.00009 0.06359 D56 -3.12427 0.00000 -0.00020 0.00012 -0.00008 -3.12436 D57 -3.01358 -0.00000 -0.00002 -0.00005 -0.00008 -3.01366 D58 0.08166 0.00000 -0.00013 0.00006 -0.00007 0.08158 D59 -3.14084 0.00000 0.00005 -0.00001 0.00004 -3.14080 D60 -0.06698 0.00000 0.00006 -0.00005 0.00001 -0.06697 D61 0.07264 -0.00000 0.00015 -0.00006 0.00009 0.07273 D62 -3.13669 -0.00000 0.00017 -0.00011 0.00006 -3.13662 D63 -3.10944 -0.00000 -0.00004 -0.00001 -0.00004 -3.10949 D64 0.10630 -0.00000 -0.00008 0.00003 -0.00006 0.10624 D65 0.10074 0.00000 -0.00005 0.00004 -0.00002 0.10072 D66 -2.96671 -0.00000 -0.00010 0.00007 -0.00003 -2.96674 D67 -0.04310 -0.00000 -0.00005 0.00002 -0.00003 -0.04312 D68 3.02077 0.00000 0.00000 -0.00001 -0.00001 3.02076 D69 3.04650 0.00000 0.00004 0.00004 0.00008 3.04658 D70 -0.04758 0.00000 0.00014 -0.00007 0.00007 -0.04751 D71 0.08392 -0.00000 0.00019 -0.00006 0.00014 0.08406 D72 -3.11369 -0.00000 0.00012 -0.00004 0.00008 -3.11361 D73 -3.07379 0.00000 0.00017 -0.00002 0.00014 -3.07365 D74 0.01178 -0.00000 0.00009 -0.00001 0.00008 0.01187 D75 0.00842 0.00000 -0.00004 0.00002 -0.00002 0.00840 D76 3.13798 0.00000 0.00002 0.00002 0.00004 3.13803 D77 -3.12296 -0.00000 -0.00014 -0.00001 -0.00015 -3.12311 D78 0.00661 -0.00000 -0.00007 -0.00001 -0.00008 0.00653 D79 -3.06189 -0.00000 -0.00108 -0.00012 -0.00120 -3.06309 D80 0.07916 -0.00000 -0.00106 -0.00012 -0.00117 0.07799 D81 0.09232 -0.00000 -0.00115 -0.00012 -0.00127 0.09105 D82 -3.04981 -0.00000 -0.00112 -0.00012 -0.00124 -3.05105 D83 -3.13865 -0.00000 -0.00002 -0.00000 -0.00002 -3.13867 D84 0.01026 -0.00000 -0.00010 -0.00002 -0.00012 0.01014 D85 0.00348 -0.00000 -0.00004 -0.00000 -0.00005 0.00343 D86 -3.13080 -0.00000 -0.00013 -0.00002 -0.00014 -3.13094 D87 3.13896 0.00000 0.00002 0.00000 0.00002 3.13898 D88 -0.00170 0.00000 0.00001 0.00001 0.00002 -0.00168 D89 -0.00316 0.00000 0.00004 0.00000 0.00004 -0.00311 D90 3.13937 0.00000 0.00003 0.00001 0.00004 3.13941 D91 -0.00131 -0.00000 0.00002 0.00000 0.00002 -0.00129 D92 -3.14033 -0.00000 -0.00002 -0.00000 -0.00002 -3.14035 D93 3.13312 0.00000 0.00010 0.00001 0.00011 3.13323 D94 -0.00591 0.00000 0.00007 0.00001 0.00008 -0.00583 D95 -0.00123 0.00000 0.00001 0.00000 0.00002 -0.00122 D96 -3.14158 0.00000 -0.00000 -0.00000 -0.00000 -3.14159 D97 3.13780 0.00000 0.00004 0.00001 0.00005 3.13785 D98 -0.00255 0.00000 0.00003 0.00000 0.00003 -0.00252 D99 0.00155 -0.00000 -0.00002 -0.00000 -0.00002 0.00154 D100 -3.14082 0.00000 -0.00001 0.00000 -0.00001 -3.14083 D101 -3.14128 -0.00000 -0.00000 0.00000 0.00000 -3.14128 D102 -0.00047 0.00000 0.00001 0.00000 0.00001 -0.00047 D103 0.00066 -0.00000 -0.00001 -0.00000 -0.00001 0.00065 D104 3.14131 -0.00000 -0.00001 -0.00000 -0.00001 3.14130 D105 -3.14014 -0.00000 -0.00002 -0.00000 -0.00002 -3.14016 D106 0.00051 -0.00000 -0.00001 -0.00000 -0.00002 0.00049 Item Value Threshold Converged? Maximum Force 0.000025 0.000002 NO RMS Force 0.000003 0.000001 NO Maximum Displacement 0.003934 0.000006 NO RMS Displacement 0.000645 0.000004 NO Predicted change in Energy=-8.110080D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.190919 5.345108 7.723963 2 9 0 -0.334913 7.413476 1.484286 3 9 0 2.979556 10.160287 4.813396 4 8 0 2.744287 5.924356 5.047854 5 1 0 1.795391 5.746300 5.011816 6 7 0 5.127846 6.101672 1.595070 7 7 0 4.904383 8.157081 2.513804 8 7 0 4.749660 7.197440 3.450919 9 7 0 1.894744 7.714339 8.751843 10 7 0 -0.119930 9.172852 15.933783 11 6 0 5.129053 7.449265 1.422982 12 6 0 4.880972 5.981910 2.884234 13 6 0 4.435191 7.539833 4.812866 14 6 0 2.941762 7.315555 5.144115 15 6 0 2.030474 8.099076 4.136759 16 6 0 1.211797 7.397187 3.246902 17 6 0 0.445871 8.102249 2.330344 18 6 0 0.411326 9.500123 2.325647 19 6 0 1.257609 10.161294 3.183642 20 6 0 2.070401 9.491131 4.050494 21 6 0 2.591790 7.835424 6.478930 22 6 0 2.219261 7.113162 7.601255 23 6 0 1.742485 5.493060 9.349654 24 6 0 1.636210 6.832727 9.730752 25 6 0 1.261974 7.312407 11.070251 26 6 0 1.074759 6.430439 12.142336 27 6 0 0.719060 6.904831 13.394350 28 6 0 0.545661 8.280564 13.593398 29 6 0 0.733417 9.171471 12.528480 30 6 0 1.088588 8.686878 11.280637 31 6 0 0.178548 8.773573 14.884396 32 1 0 5.306603 7.924338 0.467818 33 1 0 4.788435 5.063358 3.445354 34 1 0 1.203460 6.314703 3.200205 35 1 0 -0.324420 10.006080 1.702452 36 1 0 2.610066 8.912312 6.610304 37 1 0 1.568412 4.611652 9.951441 38 1 0 1.211931 5.362284 12.010586 39 1 0 0.576480 6.217754 14.221281 40 1 0 0.599118 10.236224 12.685866 41 1 0 1.236171 9.367306 10.449469 42 1 0 4.694952 8.586922 4.955922 43 1 0 5.025641 6.917999 5.491139 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.042127 0.000000 3 F 5.681487 5.441842 0.000000 4 O 2.793439 4.939430 4.248933 0.000000 5 H 2.770043 4.445351 4.574374 0.966129 0.000000 6 N 6.838221 5.619149 5.607595 4.199347 4.785990 7 N 6.512744 5.391018 3.606371 4.009050 4.660232 8 N 5.313868 5.455933 3.710535 2.862249 3.642789 9 N 2.599522 7.607844 4.761392 4.200631 4.227393 10 N 9.348412 14.557802 11.586408 11.715798 11.605994 11 C 7.263777 5.464426 4.844056 4.599147 5.185857 12 C 5.573587 5.587011 4.979546 3.041379 3.755386 13 C 4.281129 5.818016 2.997607 2.350350 3.197638 14 C 3.331973 4.913302 2.864141 1.408438 1.947878 15 C 4.525275 3.619491 2.367949 2.463540 2.521219 16 C 5.021333 2.345078 3.635051 2.785890 2.486148 17 C 6.303819 1.341584 4.101295 4.172624 3.816018 18 C 7.040804 2.370413 3.636003 5.063519 4.818955 19 C 6.684402 3.602005 2.370907 4.861804 4.808701 20 C 5.540614 4.085048 1.362479 3.764403 3.876020 21 C 2.812913 5.804317 2.886062 2.392366 2.674157 22 C 1.772534 6.635609 4.199425 2.865095 2.958576 23 C 1.692884 8.358684 6.625027 4.437917 4.345546 24 C 2.558889 8.498635 6.087498 4.897194 4.844999 25 C 3.991347 9.718590 7.085813 6.355565 6.280275 26 C 4.684632 10.795720 8.441172 7.305828 7.199422 27 C 6.062375 11.967423 9.452016 8.644470 8.530390 28 C 6.765651 12.172011 9.302991 9.133016 9.034814 29 C 6.312587 11.234149 8.096013 8.399233 8.328254 30 C 5.003248 9.980802 6.897239 7.015729 6.960222 31 C 8.189983 13.478742 10.544841 10.557397 10.452101 32 H 8.307319 5.755074 5.412823 5.616237 6.141691 33 H 5.013279 5.968043 5.578733 2.736397 3.446524 34 H 4.730706 2.553091 4.532705 2.437278 1.988819 35 H 8.019363 2.601789 4.540706 6.104846 5.795793 36 H 3.760435 6.098809 2.218748 3.374485 3.639024 37 H 2.426341 9.119516 7.692735 5.210666 5.073346 38 H 4.397027 10.835271 8.828639 7.151480 7.033539 39 H 6.751523 12.825421 10.479820 9.430654 9.301734 40 H 7.146840 11.589466 8.224843 9.029573 8.971150 41 H 4.951566 9.309149 5.952607 6.580711 6.556865 42 H 4.943844 6.223245 2.332032 3.301940 4.059522 43 H 3.936387 6.710879 3.893356 2.527529 3.469458 6 7 8 9 10 6 N 0.000000 7 N 2.262457 0.000000 8 N 2.188129 1.350197 0.000000 9 N 8.017048 6.940251 6.042974 0.000000 10 N 15.574659 14.365631 13.543894 7.600423 0.000000 11 C 1.358537 1.319611 2.078433 8.015187 15.526941 12 C 1.318042 2.206611 1.347549 6.807915 14.334638 13 C 3.591976 2.426277 1.439105 4.690402 12.128095 14 C 4.341451 3.388005 2.479790 3.777695 11.368397 15 C 4.476999 3.301015 2.945725 4.633082 12.039394 16 C 4.443236 3.840581 3.549366 5.556202 12.879575 17 C 5.144300 4.462622 4.538388 6.594343 13.657228 18 C 5.859076 4.693264 5.038822 6.832683 13.622434 19 C 5.829479 4.214797 4.588059 6.115422 12.862376 20 C 5.183195 3.488919 3.577560 5.028969 12.087655 21 C 5.769711 4.601497 3.772569 2.380477 9.926550 22 C 6.749611 5.846520 4.861616 1.338125 8.896357 23 C 8.483198 7.988958 6.836892 2.305350 7.769184 24 C 8.883428 8.032385 7.018753 1.342513 6.858412 25 C 10.304849 9.337741 8.380417 2.436588 5.387473 26 C 11.304001 10.505043 9.467519 3.717017 4.829409 27 C 12.621627 11.724817 10.733274 4.856995 3.506644 28 C 13.027043 11.906767 11.032526 5.057794 2.591639 29 C 12.176786 10.895856 10.120727 4.211282 3.510597 30 C 10.807826 9.575925 8.770767 2.826750 4.832024 31 C 14.430551 13.256890 12.413850 6.455657 1.161777 32 H 2.150525 2.098097 3.120490 8.961582 16.437826 33 H 2.148685 3.233009 2.134442 6.599999 14.033562 34 H 4.245309 4.190744 3.663007 5.766935 13.117332 35 H 6.706947 5.605129 6.057382 7.737615 14.257169 36 H 6.276264 4.755583 4.183343 2.555977 9.718438 37 H 9.204274 8.889162 7.685273 3.342482 7.709959 38 H 11.151863 10.565696 9.441992 4.076493 5.629011 39 H 13.421982 12.631577 11.592062 5.821712 3.485722 40 H 12.673187 11.239617 10.570972 4.849235 3.492385 41 H 10.208324 8.825825 8.126046 2.459258 5.652834 42 H 4.202284 2.488487 2.049070 4.797039 12.001660 43 H 3.981983 3.227157 2.077679 4.590084 11.857912 11 12 13 14 15 11 C 0.000000 12 C 2.085649 0.000000 13 C 3.461352 2.519020 0.000000 14 C 4.318442 3.262852 1.546078 0.000000 15 C 4.169895 3.765176 2.559793 1.568157 0.000000 16 C 4.321376 3.949352 3.586483 2.568825 1.398115 17 C 4.814757 4.946994 4.732219 3.842612 2.402938 18 C 5.222812 5.715556 5.120594 4.372552 2.804407 19 C 5.044115 5.539463 4.429836 3.844223 2.399686 20 C 4.519777 4.644793 3.159273 2.586196 1.395297 21 C 5.670047 4.647333 2.502254 1.474611 2.422881 22 C 6.837463 5.533057 3.587131 2.569146 3.606993 23 C 8.838988 7.203522 5.658833 4.737754 5.835112 24 C 9.033223 7.624118 5.702622 4.793207 5.749073 25 C 10.394365 9.048660 7.019680 6.159609 7.020167 26 C 11.505644 10.020024 8.139066 7.296864 8.233286 27 C 12.769420 11.341773 9.373085 8.554267 9.425976 28 C 13.031406 11.779852 9.631971 8.835322 9.574216 29 C 12.067298 10.972100 8.711835 7.927803 8.558818 30 C 10.725222 9.602011 7.372078 6.555279 7.229637 31 C 14.403852 13.187497 11.003493 10.229089 10.926861 32 H 1.081460 3.129417 4.448218 5.275494 4.921857 33 H 3.146197 1.080350 2.850930 3.371703 4.159324 34 H 4.456011 3.706033 3.813884 2.793239 2.178319 35 H 6.029574 6.684808 6.197656 5.454532 3.886906 36 H 5.949294 5.256221 2.906125 2.193027 2.667528 37 H 9.667720 7.924397 6.572489 5.683974 6.796039 38 H 11.480273 9.855764 8.181583 7.345475 8.375989 39 H 13.639611 12.129010 10.254551 9.444293 10.361035 40 H 12.455521 11.511101 9.163521 8.419994 8.927677 41 H 10.015531 9.054184 6.733846 5.938477 6.487652 42 H 3.736893 3.333554 1.088272 2.173814 2.829924 43 H 4.104002 2.773651 1.093326 2.149657 3.492894 16 17 18 19 20 16 C 0.000000 17 C 1.387023 0.000000 18 C 2.431421 1.398309 0.000000 19 C 2.765210 2.372067 1.374590 0.000000 20 C 2.401576 2.743539 2.393264 1.364251 0.000000 21 C 3.541530 4.678346 4.977490 4.248368 2.985048 22 C 4.478398 5.648513 6.066156 5.452631 4.276073 23 C 6.414897 7.599985 8.195438 7.749013 6.646292 24 C 6.522197 7.602278 7.965609 7.354410 6.286570 25 C 7.823969 8.813390 9.054159 8.385390 7.394415 26 C 8.948862 9.973246 10.306818 9.706230 8.708447 27 C 10.171327 11.131966 11.373057 10.730943 9.788907 28 C 10.405482 11.264907 11.334354 10.602218 9.739472 29 C 9.461745 10.258065 10.213205 9.411722 8.588711 30 C 8.137529 8.992364 9.017311 8.231877 7.340691 31 C 11.764069 12.574831 12.581902 11.832066 11.021227 32 H 4.976809 5.208394 5.467939 5.364142 5.075767 33 H 4.275334 5.416269 6.332275 6.206784 5.230590 34 H 1.083523 2.127421 3.396944 3.847008 3.400629 35 H 3.398766 2.147597 1.088892 2.172747 3.393176 36 H 3.945027 4.863949 4.851625 3.889872 2.679346 37 H 7.268921 8.457273 9.131743 8.757751 7.673492 38 H 8.996832 10.089664 10.562231 10.047264 9.008185 39 H 11.055843 12.040047 12.341285 11.740737 10.788498 40 H 9.875705 10.574222 10.388034 9.525308 8.791444 41 H 7.467190 8.255006 8.166669 7.309111 6.454312 42 H 4.058151 5.018292 5.108986 4.175518 2.919873 43 H 4.451025 5.689231 6.162759 5.481018 4.174913 21 22 23 24 25 21 C 0.000000 22 C 1.385660 0.000000 23 C 3.801189 2.430832 0.000000 24 C 3.534527 2.225612 1.396866 0.000000 25 C 4.808553 3.604168 2.549778 1.471191 0.000000 26 C 6.029057 4.732590 3.020531 2.508545 1.400815 27 C 7.224690 5.987817 4.404550 3.777342 2.421221 28 C 7.416228 6.330050 5.216505 4.266797 2.795836 29 C 6.468046 5.542735 4.965265 3.756600 2.421141 30 C 5.103036 4.158468 3.789030 2.477884 1.401248 31 C 8.795210 7.743747 6.621257 5.696641 4.225698 32 H 6.596331 7.815088 9.874262 10.023240 11.364201 33 H 4.659634 5.298478 6.657569 7.250753 8.696735 34 H 3.871704 4.586789 6.227469 6.565338 7.933250 35 H 6.002563 7.045223 9.116970 8.852561 9.875635 36 H 1.085026 2.090850 4.466321 3.874309 4.926274 37 H 4.847508 3.493498 1.081355 2.233041 2.939339 38 H 6.214470 4.849998 2.716458 2.745879 2.165574 39 H 8.162250 6.879333 5.061373 4.654682 3.405459 40 H 6.946987 6.183174 5.910600 4.625154 3.405627 41 H 4.466491 3.762971 4.059030 2.664710 2.146776 42 H 2.703257 3.911368 6.131388 5.935664 7.127043 43 H 2.782271 3.516596 5.262861 5.428613 6.741457 26 27 28 29 30 26 C 0.000000 27 C 1.385319 0.000000 28 C 2.410080 1.400832 0.000000 29 C 2.789064 2.426437 1.401077 0.000000 30 C 2.415416 2.789269 2.410129 1.384951 0.000000 31 C 3.716500 2.450427 1.429863 2.452865 3.717899 32 H 12.507382 13.754278 13.966900 12.958739 11.631430 33 H 9.554988 10.905657 11.460120 10.762107 9.392041 34 H 8.943806 10.222694 10.597913 9.767230 8.422220 35 H 11.123583 12.141131 12.046951 10.909559 9.771311 36 H 6.254618 7.323194 7.309205 6.213999 4.917086 37 H 2.889931 4.222995 5.269799 5.303800 4.313288 38 H 1.084956 2.130065 3.386084 3.873899 3.406018 39 H 2.148378 1.084536 2.156472 3.408026 3.873785 40 H 3.873714 3.408007 2.156635 1.084668 2.148191 41 H 3.393677 3.873437 3.397367 2.147883 1.084253 42 H 8.330712 9.478619 9.587307 8.566159 7.281337 43 H 7.751491 9.000420 9.358066 8.545495 7.221330 31 32 33 34 35 31 C 0.000000 32 H 15.325008 0.000000 33 H 12.878993 4.161661 0.000000 34 H 11.984024 5.185812 3.804998 0.000000 35 H 13.248989 6.129142 7.321851 4.266608 0.000000 36 H 8.625088 6.780673 5.438442 4.511640 5.821902 37 H 6.602072 10.718538 7.273359 6.972285 10.036358 38 H 4.578599 12.512631 9.286761 8.861714 11.409769 39 H 2.670259 14.643914 11.627287 11.039321 13.110457 40 H 2.673904 13.296087 11.388415 10.282088 11.024576 41 H 4.597790 10.875841 8.955455 7.865830 8.908073 42 H 10.909049 4.577796 3.834848 4.520624 6.147615 43 H 10.731764 5.130829 2.771497 4.496822 7.246622 36 37 38 39 40 36 H 0.000000 37 H 5.544719 0.000000 38 H 6.612150 2.220496 0.000000 39 H 8.326049 4.668514 2.454139 0.000000 40 H 6.535221 6.328698 4.958511 4.301872 0.000000 41 H 4.102901 4.793188 4.298590 4.957967 2.482404 42 H 2.681344 7.108673 8.502823 10.412571 8.902139 43 H 3.326381 6.096389 7.711538 9.823480 9.075727 41 42 43 41 H 0.000000 42 H 6.538442 0.000000 43 H 6.704045 1.783568 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): 0.3177002 0.0584377 0.0553694 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 2805.3778571486 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 : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.92D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-102033.chk" B after Tr= 0.001007 -0.000554 0.000305 Rot= 1.000000 0.000009 -0.000003 -0.000037 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= 36834048. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 227. Iteration 1 A*A^-1 deviation from orthogonality is 2.21D-15 for 941 571. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1789. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2140 387. Error on total polarization charges = 0.00580 SCF Done: E(RPBE1PBE) = -1753.08832303 A.U. after 7 cycles NFock= 7 Conv=0.83D-08 -V/T= 2.0069 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 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 -0.000003754 -0.000003710 0.000004855 2 9 -0.000000119 -0.000002124 -0.000001103 3 9 0.000000990 -0.000002461 -0.000000332 4 8 -0.000014176 -0.000020045 0.000002248 5 1 0.000013973 0.000002946 0.000000871 6 7 0.000000371 -0.000004408 -0.000001822 7 7 -0.000002469 -0.000001705 -0.000005546 8 7 0.000001904 -0.000004908 0.000001648 9 7 0.000000961 -0.000001767 -0.000003459 10 7 0.000000709 0.000000656 0.000003827 11 6 0.000001510 0.000010602 -0.000000314 12 6 -0.000003384 0.000000629 -0.000001033 13 6 -0.000000456 -0.000004165 0.000004403 14 6 -0.000011896 0.000035791 -0.000009088 15 6 0.000011321 -0.000017485 0.000008658 16 6 0.000001690 0.000006952 -0.000006163 17 6 -0.000003713 -0.000000721 -0.000000726 18 6 -0.000003790 -0.000000798 -0.000001547 19 6 0.000003340 0.000003004 0.000005261 20 6 -0.000004466 0.000001916 -0.000002268 21 6 0.000001282 -0.000010564 0.000000856 22 6 0.000005419 0.000007175 0.000000679 23 6 0.000005259 -0.000000245 -0.000009010 24 6 -0.000002739 0.000002159 0.000007698 25 6 0.000000144 0.000001351 0.000000490 26 6 0.000002309 -0.000003621 -0.000005976 27 6 -0.000000703 0.000001906 0.000007308 28 6 0.000001642 -0.000003035 -0.000000343 29 6 -0.000000585 0.000004722 0.000002142 30 6 0.000002714 -0.000003614 -0.000001659 31 6 0.000000996 -0.000001142 -0.000004170 32 1 -0.000001012 -0.000000217 -0.000000387 33 1 -0.000000583 0.000002613 0.000002312 34 1 -0.000001746 0.000001285 0.000003711 35 1 -0.000001075 -0.000001999 0.000000474 36 1 -0.000003044 0.000001154 -0.000000894 37 1 0.000001510 -0.000000210 -0.000000547 38 1 -0.000000076 0.000001753 0.000001144 39 1 0.000001415 0.000000562 -0.000001246 40 1 0.000000844 -0.000001851 -0.000000261 41 1 -0.000000151 -0.000000077 0.000000418 42 1 0.000000836 0.000000451 -0.000001616 43 1 -0.000001201 0.000003244 0.000000510 ------------------------------------------------------------------- Cartesian Forces: Max 0.000035791 RMS 0.000005589 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000016697 RMS 0.000002549 Search for a local minimum. Step number 17 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 DE= -1.04D-08 DEPred=-8.11D-09 R= 1.28D+00 Trust test= 1.28D+00 RLast= 2.56D-03 DXMaxT set to 9.62D-02 ITU= 0 0 0 0 0 0 0 0 0 1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00082 0.00316 0.00387 0.00947 0.01171 Eigenvalues --- 0.01256 0.01500 0.01560 0.01680 0.01764 Eigenvalues --- 0.01797 0.01835 0.02010 0.02034 0.02049 Eigenvalues --- 0.02073 0.02075 0.02137 0.02143 0.02178 Eigenvalues --- 0.02182 0.02191 0.02208 0.02215 0.02224 Eigenvalues --- 0.02282 0.02309 0.02359 0.02443 0.02458 Eigenvalues --- 0.02515 0.02534 0.02763 0.03485 0.04630 Eigenvalues --- 0.05540 0.06356 0.06818 0.07184 0.07791 Eigenvalues --- 0.08027 0.08256 0.09507 0.12749 0.13132 Eigenvalues --- 0.15663 0.15834 0.15975 0.15983 0.16001 Eigenvalues --- 0.16002 0.16008 0.16014 0.16047 0.16222 Eigenvalues --- 0.16530 0.17474 0.20712 0.21956 0.22139 Eigenvalues --- 0.22780 0.23085 0.23585 0.23610 0.23792 Eigenvalues --- 0.24031 0.24086 0.24426 0.24948 0.25001 Eigenvalues --- 0.25034 0.25049 0.25560 0.25879 0.26181 Eigenvalues --- 0.27851 0.28693 0.31079 0.33222 0.34319 Eigenvalues --- 0.34641 0.34920 0.34987 0.35266 0.35322 Eigenvalues --- 0.35373 0.35419 0.35460 0.35527 0.35715 Eigenvalues --- 0.35829 0.35868 0.36473 0.37183 0.39360 Eigenvalues --- 0.40141 0.41115 0.41759 0.41794 0.42470 Eigenvalues --- 0.43748 0.43960 0.44805 0.45563 0.46073 Eigenvalues --- 0.46553 0.46709 0.47129 0.47506 0.48897 Eigenvalues --- 0.49440 0.50659 0.51745 0.52404 0.53673 Eigenvalues --- 0.53885 0.54420 0.55835 0.57007 0.59252 Eigenvalues --- 0.61760 0.72378 1.26986 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 17 16 15 14 13 12 11 10 9 8 RFO step: Lambda=-4.05262089D-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. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.67490 -0.67490 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00045415 RMS(Int)= 0.00000008 Iteration 2 RMS(Cart)= 0.00000013 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34960 0.00000 0.00002 0.00000 0.00002 3.34963 R2 3.19909 -0.00001 0.00001 -0.00001 -0.00000 3.19909 R3 2.53523 0.00000 -0.00001 0.00000 -0.00001 2.53522 R4 2.57471 -0.00000 0.00002 -0.00000 0.00002 2.57474 R5 1.82572 -0.00001 -0.00000 -0.00001 -0.00002 1.82570 R6 2.66156 0.00002 0.00002 0.00002 0.00004 2.66160 R7 2.56726 0.00001 0.00000 0.00001 0.00001 2.56727 R8 2.49074 0.00000 -0.00001 0.00000 -0.00001 2.49073 R9 2.55150 0.00000 0.00000 0.00000 0.00000 2.55151 R10 2.49370 -0.00000 -0.00000 -0.00000 -0.00001 2.49370 R11 2.54650 -0.00000 0.00001 -0.00000 0.00001 2.54651 R12 2.71951 0.00000 -0.00001 0.00000 -0.00001 2.71951 R13 2.52869 -0.00000 -0.00001 0.00000 -0.00001 2.52868 R14 2.53698 0.00000 -0.00000 0.00000 -0.00000 2.53698 R15 2.19544 0.00000 0.00000 0.00000 0.00000 2.19544 R16 2.04366 -0.00000 -0.00000 -0.00000 -0.00000 2.04366 R17 2.04157 -0.00000 -0.00000 0.00000 -0.00000 2.04156 R18 2.92166 -0.00000 -0.00001 -0.00000 -0.00001 2.92165 R19 2.05654 0.00000 -0.00000 0.00000 -0.00000 2.05653 R20 2.06609 -0.00000 -0.00000 -0.00000 -0.00001 2.06608 R21 2.96339 -0.00001 0.00001 -0.00004 -0.00003 2.96336 R22 2.78661 -0.00000 0.00001 -0.00000 0.00001 2.78662 R23 2.64205 -0.00000 -0.00000 -0.00000 -0.00000 2.64205 R24 2.63673 -0.00000 0.00000 0.00000 0.00000 2.63673 R25 2.62109 0.00000 0.00000 0.00000 0.00000 2.62109 R26 2.04756 -0.00000 -0.00000 -0.00000 -0.00000 2.04756 R27 2.64242 0.00000 0.00001 -0.00000 0.00001 2.64243 R28 2.59760 0.00001 0.00000 0.00001 0.00001 2.59761 R29 2.05771 -0.00000 -0.00000 -0.00000 -0.00000 2.05771 R30 2.57806 -0.00000 -0.00001 0.00000 -0.00000 2.57806 R31 2.61852 -0.00000 -0.00000 -0.00001 -0.00001 2.61851 R32 2.05040 0.00000 -0.00000 0.00000 -0.00000 2.05040 R33 2.63969 0.00000 -0.00000 0.00001 0.00000 2.63970 R34 2.04346 -0.00000 -0.00000 0.00000 -0.00000 2.04346 R35 2.78015 -0.00000 0.00001 -0.00000 0.00001 2.78016 R36 2.64716 -0.00000 0.00000 -0.00000 0.00000 2.64716 R37 2.64797 -0.00000 0.00001 -0.00000 0.00001 2.64798 R38 2.61787 0.00000 -0.00001 0.00001 -0.00000 2.61787 R39 2.05027 -0.00000 -0.00000 -0.00000 -0.00001 2.05026 R40 2.64719 -0.00000 0.00001 -0.00000 0.00000 2.64719 R41 2.04948 -0.00000 -0.00000 -0.00000 -0.00000 2.04947 R42 2.64765 0.00000 0.00000 0.00000 0.00000 2.64766 R43 2.70205 -0.00000 -0.00001 0.00000 -0.00001 2.70204 R44 2.61718 0.00000 -0.00001 0.00000 -0.00001 2.61717 R45 2.04973 -0.00000 0.00000 -0.00000 -0.00000 2.04972 R46 2.04894 -0.00000 -0.00000 0.00000 -0.00000 2.04894 A1 1.55433 -0.00000 -0.00001 -0.00000 -0.00001 1.55433 A2 1.89895 -0.00000 0.00000 -0.00001 -0.00001 1.89895 A3 1.78666 -0.00000 0.00000 -0.00000 0.00000 1.78666 A4 1.78442 0.00000 0.00000 -0.00001 -0.00000 1.78442 A5 1.91566 -0.00000 -0.00001 0.00001 0.00000 1.91566 A6 2.10922 0.00000 -0.00001 -0.00000 -0.00001 2.10921 A7 2.25737 0.00000 0.00002 -0.00000 0.00001 2.25738 A8 1.95913 0.00000 0.00001 0.00000 0.00001 1.95913 A9 2.01219 -0.00000 -0.00000 0.00000 0.00000 2.01219 A10 2.15050 0.00000 0.00001 -0.00000 0.00000 2.15050 A11 2.12048 0.00000 -0.00001 0.00000 -0.00000 2.12047 A12 1.92581 0.00000 0.00000 -0.00000 -0.00000 1.92581 A13 2.21593 0.00000 -0.00001 0.00001 0.00001 2.21594 A14 2.14144 -0.00000 0.00000 -0.00001 -0.00001 2.14143 A15 1.95986 0.00000 -0.00000 -0.00000 -0.00001 1.95986 A16 1.87671 -0.00000 0.00001 -0.00000 0.00001 1.87672 A17 1.91111 0.00000 0.00001 0.00000 0.00001 1.91112 A18 1.91981 0.00000 0.00000 0.00001 0.00001 1.91982 A19 1.88203 -0.00000 -0.00001 -0.00000 -0.00002 1.88202 A20 1.91429 -0.00000 0.00000 -0.00000 -0.00000 1.91428 A21 1.83804 0.00000 -0.00001 -0.00002 -0.00003 1.83801 A22 1.94781 0.00000 -0.00001 0.00002 0.00001 1.94783 A23 1.95716 -0.00000 0.00000 -0.00003 -0.00003 1.95713 A24 1.92967 -0.00000 0.00002 0.00001 0.00003 1.92970 A25 1.95201 -0.00000 0.00002 -0.00002 0.00001 1.95202 A26 1.84151 0.00000 -0.00003 0.00004 0.00001 1.84152 A27 2.09244 0.00001 -0.00001 0.00003 0.00002 2.09245 A28 2.11949 -0.00001 0.00001 -0.00002 -0.00001 2.11948 A29 2.06947 -0.00000 0.00000 -0.00001 -0.00001 2.06946 A30 2.08144 0.00000 -0.00001 0.00001 0.00000 2.08145 A31 2.13351 -0.00000 -0.00001 -0.00000 -0.00001 2.13349 A32 2.06589 -0.00000 0.00001 -0.00000 0.00001 2.06590 A33 2.06819 -0.00000 0.00000 -0.00000 0.00000 2.06819 A34 2.09064 0.00000 -0.00000 0.00001 0.00000 2.09064 A35 2.12237 -0.00000 0.00000 -0.00000 -0.00000 2.12237 A36 2.05278 -0.00000 0.00001 0.00000 0.00001 2.05279 A37 2.07502 -0.00000 -0.00001 -0.00001 -0.00001 2.07501 A38 2.15284 0.00000 -0.00000 0.00001 0.00000 2.15284 A39 2.12601 -0.00000 -0.00002 -0.00001 -0.00003 2.12599 A40 2.06515 -0.00000 -0.00000 -0.00002 -0.00002 2.06514 A41 2.10840 0.00000 -0.00001 0.00000 -0.00001 2.10839 A42 2.10869 0.00000 0.00002 0.00001 0.00003 2.10871 A43 2.23092 -0.00000 -0.00000 -0.00001 -0.00001 2.23091 A44 2.04374 0.00000 -0.00001 0.00000 -0.00000 2.04373 A45 2.00842 0.00000 0.00001 0.00000 0.00001 2.00844 A46 1.96571 -0.00000 -0.00000 0.00000 -0.00000 1.96571 A47 2.18988 -0.00000 -0.00000 -0.00001 -0.00001 2.18988 A48 2.12641 0.00000 0.00000 0.00001 0.00001 2.12642 A49 1.94547 0.00000 0.00000 0.00001 0.00001 1.94548 A50 2.10114 -0.00000 -0.00001 -0.00001 -0.00001 2.10112 A51 2.23654 -0.00000 0.00001 -0.00000 0.00000 2.23654 A52 2.00007 -0.00000 0.00000 -0.00001 -0.00001 2.00007 A53 2.09297 0.00000 -0.00001 0.00000 -0.00000 2.09297 A54 2.19008 0.00000 0.00000 0.00001 0.00001 2.19009 A55 2.12414 0.00000 0.00001 0.00000 0.00001 2.12415 A56 2.08059 -0.00000 -0.00000 -0.00000 -0.00001 2.08058 A57 2.07846 0.00000 -0.00001 0.00000 -0.00001 2.07845 A58 2.10644 -0.00000 0.00000 -0.00000 0.00000 2.10644 A59 2.10601 0.00000 0.00001 0.00000 0.00001 2.10603 A60 2.07071 -0.00000 -0.00001 -0.00000 -0.00002 2.07070 A61 2.09037 -0.00000 0.00000 -0.00000 0.00000 2.09037 A62 2.10124 -0.00000 -0.00000 -0.00000 -0.00000 2.10124 A63 2.09157 0.00000 0.00000 0.00000 0.00000 2.09158 A64 2.09427 0.00000 -0.00000 0.00000 -0.00000 2.09427 A65 2.09288 -0.00000 0.00000 -0.00000 -0.00000 2.09288 A66 2.09603 -0.00000 0.00000 -0.00000 0.00000 2.09603 A67 2.09059 -0.00000 0.00000 -0.00000 -0.00000 2.09059 A68 2.09130 0.00000 -0.00000 0.00000 0.00000 2.09130 A69 2.10129 0.00000 -0.00000 0.00000 -0.00000 2.10129 A70 2.10624 0.00000 0.00000 0.00000 0.00000 2.10625 A71 2.07559 -0.00000 -0.00000 0.00000 -0.00000 2.07558 A72 2.10136 -0.00000 -0.00000 -0.00000 -0.00000 2.10135 A73 3.14042 -0.00000 -0.00001 -0.00000 -0.00001 3.14040 A74 3.14138 0.00000 -0.00002 0.00001 -0.00001 3.14138 D1 -0.00437 -0.00000 0.00000 -0.00005 -0.00005 -0.00442 D2 3.08561 0.00000 -0.00003 -0.00002 -0.00005 3.08556 D3 -0.00214 0.00000 0.00001 0.00005 0.00006 -0.00208 D4 3.13025 0.00000 0.00008 0.00002 0.00010 3.13036 D5 -2.88160 -0.00000 -0.00013 0.00001 -0.00012 -2.88171 D6 -0.78713 -0.00000 -0.00011 0.00002 -0.00009 -0.78722 D7 1.27476 0.00000 -0.00015 0.00006 -0.00009 1.27467 D8 0.00289 -0.00000 -0.00002 0.00002 -0.00000 0.00289 D9 3.13742 0.00000 -0.00000 0.00002 0.00001 3.13743 D10 -0.00578 -0.00000 0.00002 -0.00004 -0.00002 -0.00580 D11 3.13507 0.00000 0.00000 0.00000 0.00001 3.13507 D12 -0.00473 -0.00000 0.00001 -0.00004 -0.00003 -0.00477 D13 -3.10408 -0.00000 -0.00002 -0.00003 -0.00005 -3.10413 D14 0.00112 0.00000 0.00001 0.00002 0.00002 0.00114 D15 -3.13354 0.00000 -0.00001 0.00002 0.00001 -3.13353 D16 0.00699 0.00000 -0.00002 0.00006 0.00004 0.00703 D17 -3.13389 0.00000 -0.00000 0.00001 0.00001 -3.13388 D18 3.10169 0.00000 0.00001 0.00004 0.00005 3.10174 D19 -0.03920 0.00000 0.00003 -0.00000 0.00003 -0.03917 D20 1.78388 0.00000 -0.00001 0.00003 0.00002 1.78389 D21 -0.33034 -0.00000 -0.00002 0.00002 0.00000 -0.33034 D22 -2.40921 0.00000 -0.00003 0.00003 -0.00000 -2.40921 D23 -1.30631 0.00000 -0.00005 0.00005 -0.00000 -1.30631 D24 2.86266 -0.00000 -0.00006 0.00004 -0.00001 2.86265 D25 0.78379 0.00000 -0.00007 0.00005 -0.00002 0.78377 D26 0.00992 0.00000 -0.00001 0.00003 0.00002 0.00994 D27 -3.08220 -0.00000 0.00002 0.00000 0.00002 -3.08218 D28 -0.01183 0.00000 0.00002 0.00001 0.00003 -0.01181 D29 3.14100 -0.00000 -0.00002 -0.00001 -0.00003 3.14096 D30 1.14424 0.00000 0.00005 -0.00015 -0.00010 1.14415 D31 -0.96217 0.00000 0.00006 -0.00017 -0.00011 -0.96228 D32 -3.00878 -0.00000 0.00006 -0.00021 -0.00015 -3.00892 D33 -3.04966 0.00000 0.00007 -0.00015 -0.00008 -3.04974 D34 1.12711 0.00000 0.00007 -0.00017 -0.00010 1.12701 D35 -0.91950 -0.00000 0.00008 -0.00021 -0.00013 -0.91963 D36 -0.96271 0.00000 0.00006 -0.00015 -0.00009 -0.96280 D37 -3.06913 -0.00000 0.00006 -0.00017 -0.00011 -3.06923 D38 1.16745 -0.00000 0.00007 -0.00021 -0.00014 1.16731 D39 -0.05419 -0.00000 0.00005 -0.00005 -0.00001 -0.05419 D40 -3.13060 -0.00000 0.00006 -0.00004 0.00001 -3.13059 D41 1.98548 0.00000 0.00004 -0.00006 -0.00002 1.98547 D42 -1.09093 0.00000 0.00005 -0.00005 0.00000 -1.09093 D43 -2.18416 0.00000 0.00007 -0.00006 0.00001 -2.18415 D44 1.02261 0.00000 0.00008 -0.00004 0.00003 1.02264 D45 0.09667 -0.00000 0.00007 0.00003 0.00010 0.09677 D46 -3.02852 -0.00000 0.00006 0.00001 0.00007 -3.02845 D47 -1.96365 0.00000 0.00006 0.00009 0.00015 -1.96349 D48 1.19435 0.00000 0.00006 0.00006 0.00012 1.19447 D49 2.22061 0.00000 0.00004 0.00007 0.00011 2.22072 D50 -0.90458 0.00000 0.00004 0.00004 0.00008 -0.90450 D51 -3.10294 -0.00000 0.00003 -0.00001 0.00002 -3.10292 D52 -0.03619 0.00000 -0.00001 0.00004 0.00003 -0.03616 D53 -0.02467 -0.00000 0.00002 -0.00002 -0.00000 -0.02467 D54 3.04208 0.00000 -0.00001 0.00002 0.00001 3.04209 D55 0.06359 0.00000 -0.00006 0.00008 0.00001 0.06360 D56 -3.12436 0.00000 -0.00006 -0.00000 -0.00006 -3.12441 D57 -3.01366 0.00000 -0.00005 0.00009 0.00003 -3.01362 D58 0.08158 0.00000 -0.00005 0.00001 -0.00004 0.08154 D59 -3.14080 -0.00000 0.00003 -0.00001 0.00002 -3.14079 D60 -0.06697 0.00000 0.00001 0.00002 0.00003 -0.06694 D61 0.07273 -0.00000 0.00006 -0.00006 0.00000 0.07273 D62 -3.13662 -0.00000 0.00004 -0.00002 0.00002 -3.13661 D63 -3.10949 0.00000 -0.00003 0.00003 0.00000 -3.10948 D64 0.10624 0.00000 -0.00004 0.00002 -0.00002 0.10622 D65 0.10072 0.00000 -0.00001 -0.00000 -0.00001 0.10071 D66 -2.96674 -0.00000 -0.00002 -0.00002 -0.00003 -2.96677 D67 -0.04312 -0.00000 -0.00002 -0.00001 -0.00003 -0.04316 D68 3.02076 -0.00000 -0.00001 0.00000 -0.00001 3.02076 D69 3.04658 -0.00000 0.00005 -0.00007 -0.00002 3.04656 D70 -0.04751 -0.00000 0.00005 0.00001 0.00006 -0.04745 D71 0.08406 -0.00000 0.00009 -0.00010 -0.00000 0.08406 D72 -3.11361 -0.00000 0.00005 -0.00006 -0.00001 -3.11361 D73 -3.07365 -0.00000 0.00010 -0.00007 0.00003 -3.07362 D74 0.01187 -0.00000 0.00006 -0.00004 0.00002 0.01189 D75 0.00840 -0.00000 -0.00001 -0.00005 -0.00006 0.00834 D76 3.13803 -0.00000 0.00003 -0.00003 0.00000 3.13803 D77 -3.12311 -0.00000 -0.00010 -0.00001 -0.00011 -3.12322 D78 0.00653 0.00000 -0.00005 0.00001 -0.00005 0.00648 D79 -3.06309 -0.00000 -0.00081 -0.00004 -0.00085 -3.06393 D80 0.07799 -0.00000 -0.00079 -0.00004 -0.00083 0.07716 D81 0.09105 -0.00000 -0.00085 -0.00006 -0.00091 0.09014 D82 -3.05105 -0.00000 -0.00084 -0.00006 -0.00090 -3.05196 D83 -3.13867 -0.00000 -0.00001 -0.00001 -0.00002 -3.13869 D84 0.01014 -0.00000 -0.00008 -0.00001 -0.00009 0.01005 D85 0.00343 -0.00000 -0.00003 -0.00000 -0.00003 0.00340 D86 -3.13094 -0.00000 -0.00010 -0.00001 -0.00010 -3.13104 D87 3.13898 0.00000 0.00001 0.00000 0.00002 3.13900 D88 -0.00168 0.00000 0.00001 0.00001 0.00002 -0.00166 D89 -0.00311 0.00000 0.00003 -0.00000 0.00003 -0.00308 D90 3.13941 0.00000 0.00003 0.00000 0.00003 3.13944 D91 -0.00129 0.00000 0.00001 -0.00000 0.00001 -0.00128 D92 -3.14035 -0.00000 -0.00001 -0.00000 -0.00001 -3.14036 D93 3.13323 0.00000 0.00008 0.00000 0.00008 3.13331 D94 -0.00583 0.00000 0.00005 0.00000 0.00006 -0.00577 D95 -0.00122 0.00000 0.00001 0.00000 0.00001 -0.00121 D96 -3.14159 0.00000 -0.00000 0.00000 -0.00000 -3.14159 D97 3.13785 0.00000 0.00003 0.00000 0.00004 3.13789 D98 -0.00252 0.00000 0.00002 0.00000 0.00003 -0.00249 D99 0.00154 -0.00000 -0.00001 -0.00000 -0.00001 0.00152 D100 -3.14083 0.00000 -0.00001 0.00000 -0.00001 -3.14084 D101 -3.14128 -0.00000 0.00000 -0.00000 -0.00000 -3.14128 D102 -0.00047 0.00000 0.00001 0.00000 0.00001 -0.00046 D103 0.00065 0.00000 -0.00001 0.00000 -0.00001 0.00064 D104 3.14130 -0.00000 -0.00001 -0.00000 -0.00001 3.14129 D105 -3.14016 -0.00000 -0.00001 -0.00000 -0.00002 -3.14018 D106 0.00049 -0.00000 -0.00001 -0.00000 -0.00001 0.00048 Item Value Threshold Converged? Maximum Force 0.000017 0.000002 NO RMS Force 0.000003 0.000001 NO Maximum Displacement 0.002552 0.000006 NO RMS Displacement 0.000454 0.000004 NO Predicted change in Energy=-4.892571D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.191270 5.345186 7.723976 2 9 0 -0.334935 7.413225 1.484159 3 9 0 2.979222 10.160407 4.813268 4 8 0 2.744335 5.924469 5.047867 5 1 0 1.795466 5.746303 5.011902 6 7 0 5.128096 6.101556 1.595336 7 7 0 4.904329 8.157071 2.513766 8 7 0 4.749641 7.197540 3.451001 9 7 0 1.894599 7.714383 8.751807 10 7 0 -0.119857 9.172723 15.933837 11 6 0 5.129180 7.449130 1.423067 12 6 0 4.881109 5.981943 2.884487 13 6 0 4.435070 7.540100 4.812878 14 6 0 2.941650 7.315715 5.144075 15 6 0 2.030312 8.099100 4.136685 16 6 0 1.211726 7.397118 3.246818 17 6 0 0.445770 8.102086 2.330212 18 6 0 0.411129 9.499962 2.325455 19 6 0 1.257337 10.161243 3.183448 20 6 0 2.070113 9.491158 4.050372 21 6 0 2.591581 7.835564 6.478880 22 6 0 2.219225 7.113257 7.601229 23 6 0 1.742909 5.493090 9.349692 24 6 0 1.636297 6.832742 9.730750 25 6 0 1.262027 7.312382 11.070259 26 6 0 1.074071 6.430330 12.142146 27 6 0 0.718379 6.904699 13.394169 28 6 0 0.545722 8.280497 13.593429 29 6 0 0.734198 9.171487 12.528705 30 6 0 1.089355 8.686915 11.280854 31 6 0 0.178620 8.773479 14.884436 32 1 0 5.306761 7.924093 0.467856 33 1 0 4.788617 5.063463 3.445729 34 1 0 1.203485 6.314633 3.200166 35 1 0 -0.324620 10.005832 1.702195 36 1 0 2.609657 8.912459 6.610214 37 1 0 1.569158 4.611655 9.951529 38 1 0 1.210582 5.362115 12.010232 39 1 0 0.575211 6.217552 14.220937 40 1 0 0.600469 10.236286 12.686250 41 1 0 1.237483 9.367406 10.449837 42 1 0 4.694726 8.587230 4.955807 43 1 0 5.025528 6.918417 5.491278 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.042288 0.000000 3 F 5.681501 5.441839 0.000000 4 O 2.793388 4.939465 4.248927 0.000000 5 H 2.770001 4.445471 4.574390 0.966120 0.000000 6 N 6.837929 5.619391 5.607764 4.199243 4.785974 7 N 6.512578 5.391037 3.606536 4.008958 4.660205 8 N 5.313642 5.455997 3.710624 2.862156 3.642752 9 N 2.599528 7.607905 4.761463 4.200598 4.227299 10 N 9.348431 14.557998 11.586495 11.715764 11.605925 11 C 7.263564 5.464575 4.844255 4.599049 5.185847 12 C 5.573271 5.587183 4.979652 3.041269 3.755344 13 C 4.280978 5.818025 2.997583 2.350333 3.197627 14 C 3.331959 4.913299 2.864108 1.408458 1.947886 15 C 4.525330 3.619491 2.367949 2.463554 2.521271 16 C 5.021442 2.345077 3.635048 2.785922 2.486255 17 C 6.303964 1.341580 4.101296 4.172657 3.816131 18 C 7.040959 2.370413 3.636001 5.063549 4.819060 19 C 6.684537 3.602016 2.370907 4.861839 4.808796 20 C 5.540680 4.085035 1.362492 3.764418 3.876069 21 C 2.812916 5.804318 2.886074 2.392366 2.674104 22 C 1.772547 6.635680 4.199458 2.865068 2.958504 23 C 1.692883 8.358885 6.625063 4.437865 4.345492 24 C 2.558898 8.498764 6.087564 4.897153 4.844916 25 C 3.991360 9.718733 7.085897 6.355529 6.280195 26 C 4.684645 10.795558 8.441299 7.305784 7.199214 27 C 6.062390 11.967306 9.452138 8.644427 8.530205 28 C 6.765675 12.172187 9.303075 9.132985 9.034744 29 C 6.312611 11.234613 8.096053 8.399210 8.328295 30 C 5.003274 9.981289 6.897278 7.015711 6.960284 31 C 8.190002 13.478926 10.544921 10.557360 10.452029 32 H 8.307126 5.755223 5.413053 5.616139 6.141687 33 H 5.012881 5.968243 5.578791 2.736286 3.446465 34 H 4.730793 2.553100 4.532694 2.437302 1.988926 35 H 8.019550 2.601780 4.540710 6.104878 5.795905 36 H 3.760446 6.098751 2.218776 3.374486 3.638963 37 H 2.426330 9.119798 7.692766 5.210607 5.073318 38 H 4.397047 10.834846 8.828815 7.151445 7.033229 39 H 6.751531 12.825113 10.479962 9.430600 9.301475 40 H 7.146865 11.590147 8.224845 9.029554 8.971265 41 H 4.951594 9.309925 5.952597 6.580707 6.557047 42 H 4.943775 6.223193 2.331986 3.301939 4.059522 43 H 3.936118 6.710917 3.893271 2.527526 3.469431 6 7 8 9 10 6 N 0.000000 7 N 2.262460 0.000000 8 N 2.188128 1.350199 0.000000 9 N 8.016969 6.940288 6.042924 0.000000 10 N 15.574521 14.365664 13.543801 7.600418 0.000000 11 C 1.358541 1.319608 2.078429 8.015192 15.526933 12 C 1.318037 2.206616 1.347553 6.807792 14.334444 13 C 3.591973 2.426268 1.439101 4.690365 12.128007 14 C 4.341460 3.387995 2.479777 3.777695 11.368389 15 C 4.477154 3.301091 2.945797 4.633117 12.039464 16 C 4.443403 3.840600 3.549417 5.556247 12.879688 17 C 5.144545 4.462674 4.538466 6.594414 13.657409 18 C 5.859353 4.693363 5.038917 6.832787 13.622669 19 C 5.829745 4.214941 4.588170 6.115542 12.862592 20 C 5.183422 3.489087 3.577681 5.029038 12.087767 21 C 5.769722 4.601553 3.772578 2.380476 9.926536 22 C 6.749504 5.846503 4.861532 1.338120 8.896352 23 C 8.482910 7.988820 6.836676 2.305346 7.769207 24 C 8.883257 8.032356 7.018635 1.342513 6.858416 25 C 10.304695 9.337742 8.380317 2.436590 5.387474 26 C 11.303911 10.505151 9.467546 3.717050 4.829400 27 C 12.621533 11.724921 10.733285 4.857016 3.506635 28 C 13.026902 11.906788 11.032432 5.057792 2.591635 29 C 12.176591 10.895781 10.120521 4.211252 3.510603 30 C 10.807625 9.575833 8.770548 2.826714 4.832024 31 C 14.430408 13.256913 12.413752 6.455649 1.161778 32 H 2.150529 2.098090 3.120484 8.961622 16.437878 33 H 2.148683 3.233010 2.134440 6.599786 14.033246 34 H 4.245404 4.190700 3.663013 5.766945 13.117404 35 H 6.707228 5.605218 6.057471 7.737746 14.257477 36 H 6.276361 4.755735 4.183432 2.555996 9.718433 37 H 9.203901 8.888962 7.684994 3.342479 7.710002 38 H 11.151849 10.565907 9.442147 4.076565 5.628986 39 H 13.421923 12.631740 11.592142 5.821742 3.485711 40 H 12.672955 11.239474 10.570687 4.849187 3.492400 41 H 10.208076 8.825638 8.125716 2.459185 5.652835 42 H 4.202279 2.488480 2.049072 4.797102 12.001673 43 H 3.981977 3.227154 2.077679 4.589916 11.857653 11 12 13 14 15 11 C 0.000000 12 C 2.085648 0.000000 13 C 3.461342 2.519027 0.000000 14 C 4.318448 3.262849 1.546073 0.000000 15 C 4.170032 3.765289 2.559800 1.568140 0.000000 16 C 4.321483 3.949478 3.586493 2.568823 1.398115 17 C 4.814934 4.947167 4.732227 3.842606 2.402941 18 C 5.223047 5.715741 5.120589 4.372539 2.804412 19 C 5.044369 5.539644 4.429833 3.844216 2.399706 20 C 4.520011 4.644952 3.159283 2.586178 1.395300 21 C 5.670096 4.647312 2.502261 1.474617 2.422881 22 C 6.837421 5.532915 3.587068 2.569142 3.607026 23 C 8.838796 7.203204 5.658679 4.737737 5.835180 24 C 9.033149 7.623909 5.702539 4.793204 5.749128 25 C 10.394320 9.048463 7.019605 6.159610 7.020230 26 C 11.505674 10.019922 8.139169 7.296900 8.233261 27 C 12.769451 11.341658 9.373157 8.554292 9.425962 28 C 13.031384 11.779659 9.631889 8.835319 9.574284 29 C 12.067211 10.971828 8.711593 7.927768 8.558968 30 C 10.725123 9.601732 7.371818 6.555245 7.229805 31 C 14.403833 13.187299 11.003402 10.229078 10.926925 32 H 1.081459 3.129415 4.448204 5.275500 4.921997 33 H 3.146197 1.080349 2.850934 3.371692 4.159418 34 H 4.456035 3.706111 3.813889 2.793236 2.178309 35 H 6.029807 6.684992 6.197648 5.454521 3.886911 36 H 5.949439 5.256278 2.906186 2.193029 2.667497 37 H 9.667455 7.924001 6.572288 5.683950 6.796127 38 H 11.480379 9.855768 8.181860 7.345560 8.375905 39 H 13.639681 12.128948 10.254716 9.444333 10.360969 40 H 12.455391 11.510773 9.163164 8.419933 8.927882 41 H 10.015371 9.053833 6.733417 5.938411 6.487916 42 H 3.736881 3.333561 1.088271 2.173815 2.829900 43 H 4.103991 2.773661 1.093323 2.149638 3.492886 16 17 18 19 20 16 C 0.000000 17 C 1.387024 0.000000 18 C 2.431423 1.398312 0.000000 19 C 2.765228 2.372083 1.374596 0.000000 20 C 2.401568 2.743530 2.393250 1.364249 0.000000 21 C 3.541534 4.678353 4.977503 4.248395 2.985058 22 C 4.478451 5.648587 6.066248 5.452727 4.276124 23 C 6.415025 7.600166 8.195643 7.749193 6.646383 24 C 6.522282 7.602405 7.965771 7.354570 6.286658 25 C 7.824062 8.813531 9.054343 8.385572 7.394517 26 C 8.948771 9.973143 10.306773 9.706265 8.708477 27 C 10.171264 11.131900 11.373048 10.731001 9.788948 28 C 10.405589 11.265073 11.334569 10.602420 9.739579 29 C 9.462022 10.258463 10.213648 9.412074 8.588888 30 C 8.137831 8.992787 9.017772 8.232245 7.340883 31 C 11.764176 12.575002 12.582124 11.832271 11.021332 32 H 4.976911 5.208578 5.468203 5.364430 5.076023 33 H 4.275472 5.416450 6.332451 6.206939 5.230712 34 H 1.083521 2.127426 3.396950 3.847023 3.400618 35 H 3.398766 2.147593 1.088891 2.172752 3.393165 36 H 3.944985 4.863900 4.851582 3.889853 2.679327 37 H 7.269093 8.457516 9.132008 8.757972 7.673601 38 H 8.996592 10.089359 10.561999 10.047185 9.008172 39 H 11.055669 12.039832 12.341136 11.740706 10.788495 40 H 9.876103 10.574794 10.388653 9.525774 8.791670 41 H 7.467676 8.255674 8.167375 7.309650 6.454590 42 H 4.058116 5.018241 5.108918 4.175454 2.919845 43 H 4.451049 5.689252 6.162750 5.480991 4.174887 21 22 23 24 25 21 C 0.000000 22 C 1.385656 0.000000 23 C 3.801183 2.430831 0.000000 24 C 3.534527 2.225614 1.396868 0.000000 25 C 4.808554 3.604171 2.549788 1.471195 0.000000 26 C 6.029105 4.732621 3.020524 2.508558 1.400816 27 C 7.224723 5.987837 4.404554 3.777352 2.421223 28 C 7.416220 6.330050 5.216532 4.266806 2.795841 29 C 6.467994 5.542711 4.965302 3.756602 2.421145 30 C 5.102983 4.158443 3.789068 2.477887 1.401252 31 C 8.795194 7.743741 6.621280 5.696644 4.225698 32 H 6.596397 7.815071 9.874099 10.023202 11.364198 33 H 4.659562 5.298264 6.657153 7.250446 8.696432 34 H 3.871693 4.586816 6.227566 6.565386 7.933302 35 H 6.002584 7.045335 9.117222 8.852763 9.875867 36 H 1.085025 2.090855 4.466327 3.874326 4.926292 37 H 4.847497 3.493495 1.081353 2.233042 2.939356 38 H 6.214577 4.850069 2.716431 2.745908 2.165580 39 H 8.162301 6.879361 5.061363 4.654690 3.405458 40 H 6.946902 6.183133 5.910644 4.625153 3.405629 41 H 4.466388 3.762921 4.059076 2.664706 2.146777 42 H 2.703326 3.911388 6.131325 5.935680 7.127073 43 H 2.782196 3.516417 5.262557 5.428384 6.741230 26 27 28 29 30 26 C 0.000000 27 C 1.385318 0.000000 28 C 2.410082 1.400833 0.000000 29 C 2.789065 2.426438 1.401079 0.000000 30 C 2.415415 2.789268 2.410127 1.384947 0.000000 31 C 3.716495 2.450423 1.429858 2.452864 3.717894 32 H 12.507440 13.754344 13.966932 12.958720 11.631395 33 H 9.554781 10.905432 11.459812 10.761721 9.391652 34 H 8.943665 10.222583 10.597980 9.767471 8.422486 35 H 11.123540 12.141134 12.047229 10.910113 9.771878 36 H 6.254699 7.323256 7.309206 6.213935 4.917018 37 H 2.889895 4.222991 5.269845 5.303872 4.313358 38 H 1.084952 2.130050 3.386076 3.873896 3.406021 39 H 2.148373 1.084534 2.156474 3.408028 3.873782 40 H 3.873713 3.408009 2.156637 1.084667 2.148186 41 H 3.393675 3.873433 3.397363 2.147877 1.084251 42 H 8.330956 9.478829 9.587326 8.565975 7.281130 43 H 7.751535 9.000412 9.357819 8.545012 7.220820 31 32 33 34 35 31 C 0.000000 32 H 15.325047 0.000000 33 H 12.878677 4.161660 0.000000 34 H 11.984091 5.185822 3.805115 0.000000 35 H 13.249281 6.129411 7.322030 4.266612 0.000000 36 H 8.625080 6.780841 5.438438 4.511590 5.821864 37 H 6.602117 10.718301 7.272859 6.972427 10.036685 38 H 4.578581 12.512748 9.286670 8.861411 11.409496 39 H 2.670258 14.644012 11.627116 11.039092 13.110289 40 H 2.673908 13.296037 11.387973 10.282451 11.025352 41 H 4.597783 10.875758 8.954999 7.866276 8.908928 42 H 10.909059 4.577778 3.834852 4.520591 6.147541 43 H 10.731505 5.130813 2.771507 4.496861 7.246611 36 37 38 39 40 36 H 0.000000 37 H 5.544722 0.000000 38 H 6.612303 2.220366 0.000000 39 H 8.326140 4.668478 2.454117 0.000000 40 H 6.535103 6.328787 4.958507 4.301875 0.000000 41 H 4.102748 4.793275 4.298595 4.957962 2.482395 42 H 2.681483 7.108559 8.503266 10.412896 8.901802 43 H 3.326358 6.096022 7.711851 9.823619 9.075078 41 42 43 41 H 0.000000 42 H 6.538009 0.000000 43 H 6.703293 1.783563 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): 0.3176905 0.0584375 0.0553692 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 2805.3719044776 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 : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.92D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-102033.chk" B after Tr= 0.000547 -0.000294 0.000140 Rot= 1.000000 0.000005 -0.000002 -0.000021 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= 36834048. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2123. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 2928 549. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2123. Iteration 1 A^-1*A deviation from orthogonality is 2.39D-15 for 2830 2584. Error on total polarization charges = 0.00580 SCF Done: E(RPBE1PBE) = -1753.08832304 A.U. after 7 cycles NFock= 7 Conv=0.62D-08 -V/T= 2.0069 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 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 -0.000000910 0.000001049 0.000007641 2 9 -0.000001453 -0.000003097 -0.000002823 3 9 -0.000004389 -0.000004803 -0.000001396 4 8 -0.000006581 -0.000007796 0.000001781 5 1 0.000004566 0.000001371 -0.000000796 6 7 -0.000000650 -0.000001386 -0.000006824 7 7 0.000001794 -0.000003980 -0.000003130 8 7 -0.000000718 -0.000003424 -0.000000958 9 7 0.000001725 -0.000000808 -0.000001308 10 7 0.000001592 0.000000378 0.000001770 11 6 -0.000000493 0.000008081 -0.000002586 12 6 0.000000143 0.000004228 0.000005467 13 6 -0.000002079 -0.000004397 0.000005626 14 6 -0.000014606 0.000022716 -0.000003323 15 6 0.000009225 -0.000015245 0.000004441 16 6 0.000001127 0.000006069 -0.000004691 17 6 0.000000071 0.000003647 0.000002255 18 6 -0.000002691 -0.000001736 -0.000001130 19 6 -0.000001652 -0.000002262 0.000004049 20 6 0.000006484 0.000005296 -0.000000094 21 6 0.000002754 -0.000009179 -0.000004279 22 6 0.000003592 0.000002085 -0.000000108 23 6 0.000001711 -0.000000427 -0.000010879 24 6 -0.000001443 0.000002145 0.000009962 25 6 0.000000550 0.000003324 -0.000000496 26 6 0.000002478 -0.000002060 -0.000006530 27 6 -0.000000820 0.000004790 0.000006718 28 6 0.000002958 -0.000004301 -0.000003738 29 6 -0.000001093 0.000003233 0.000004900 30 6 0.000002823 -0.000007243 -0.000003690 31 6 -0.000001081 -0.000000025 0.000000849 32 1 -0.000000707 -0.000000215 -0.000001912 33 1 -0.000000500 0.000001681 0.000002142 34 1 -0.000002347 0.000000017 0.000003766 35 1 -0.000001492 -0.000001305 0.000000621 36 1 -0.000003078 0.000002030 0.000000165 37 1 0.000001086 -0.000001361 -0.000000118 38 1 0.000000430 0.000000259 0.000000435 39 1 0.000001242 0.000000185 -0.000000188 40 1 0.000000628 -0.000001123 0.000000130 41 1 0.000000114 0.000000478 -0.000000388 42 1 0.000000508 0.000001336 -0.000001857 43 1 0.000001182 0.000001776 0.000000526 ------------------------------------------------------------------- Cartesian Forces: Max 0.000022716 RMS 0.000004404 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000013736 RMS 0.000002220 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= -6.25D-09 DEPred=-4.89D-09 R= 1.28D+00 Trust test= 1.28D+00 RLast= 1.84D-03 DXMaxT set to 9.62D-02 ITU= 0 0 0 0 0 0 0 0 0 0 1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00068 0.00308 0.00374 0.00904 0.01113 Eigenvalues --- 0.01242 0.01505 0.01549 0.01710 0.01789 Eigenvalues --- 0.01800 0.01845 0.02024 0.02048 0.02049 Eigenvalues --- 0.02073 0.02075 0.02137 0.02143 0.02178 Eigenvalues --- 0.02182 0.02191 0.02208 0.02214 0.02216 Eigenvalues --- 0.02281 0.02309 0.02360 0.02415 0.02496 Eigenvalues --- 0.02519 0.02584 0.02870 0.03687 0.04714 Eigenvalues --- 0.05526 0.06254 0.06484 0.07169 0.07726 Eigenvalues --- 0.08038 0.08274 0.09547 0.12796 0.13213 Eigenvalues --- 0.15654 0.15848 0.15953 0.15981 0.15990 Eigenvalues --- 0.16001 0.16003 0.16009 0.16026 0.16155 Eigenvalues --- 0.16442 0.17721 0.20808 0.21555 0.22046 Eigenvalues --- 0.22640 0.22965 0.23461 0.23590 0.23812 Eigenvalues --- 0.23981 0.24082 0.24443 0.24916 0.25011 Eigenvalues --- 0.25032 0.25052 0.25493 0.25876 0.26102 Eigenvalues --- 0.27857 0.29074 0.31375 0.33241 0.34297 Eigenvalues --- 0.34643 0.34826 0.34950 0.35227 0.35326 Eigenvalues --- 0.35369 0.35397 0.35465 0.35535 0.35718 Eigenvalues --- 0.35839 0.35877 0.36494 0.37291 0.39423 Eigenvalues --- 0.40793 0.40854 0.41572 0.41846 0.42472 Eigenvalues --- 0.43481 0.43975 0.44673 0.45547 0.46231 Eigenvalues --- 0.46554 0.46716 0.46940 0.47813 0.48892 Eigenvalues --- 0.49540 0.50926 0.51717 0.52400 0.53877 Eigenvalues --- 0.54303 0.55214 0.55860 0.56784 0.59116 Eigenvalues --- 0.61440 0.72821 1.26868 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 18 17 16 15 14 13 12 11 10 9 RFO step: Lambda=-2.99900669D-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. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.79712 -0.79712 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00038779 RMS(Int)= 0.00000005 Iteration 2 RMS(Cart)= 0.00000009 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34963 -0.00000 0.00002 0.00000 0.00002 3.34965 R2 3.19909 -0.00001 -0.00000 -0.00001 -0.00001 3.19907 R3 2.53522 0.00000 -0.00001 0.00000 -0.00000 2.53522 R4 2.57474 -0.00001 0.00002 -0.00001 0.00001 2.57475 R5 1.82570 -0.00000 -0.00001 -0.00000 -0.00002 1.82569 R6 2.66160 0.00001 0.00003 0.00001 0.00005 2.66165 R7 2.56727 0.00000 0.00001 0.00000 0.00001 2.56728 R8 2.49073 0.00001 -0.00001 0.00001 -0.00000 2.49073 R9 2.55151 0.00000 0.00000 0.00000 0.00001 2.55151 R10 2.49370 -0.00000 -0.00000 -0.00000 -0.00001 2.49369 R11 2.54651 -0.00001 0.00001 -0.00000 0.00000 2.54651 R12 2.71951 0.00000 -0.00001 0.00001 0.00000 2.71951 R13 2.52868 0.00000 -0.00001 0.00000 -0.00001 2.52868 R14 2.53698 0.00000 -0.00000 0.00000 0.00000 2.53698 R15 2.19544 0.00000 0.00000 0.00000 0.00000 2.19544 R16 2.04366 0.00000 -0.00000 0.00000 -0.00000 2.04366 R17 2.04156 0.00000 -0.00000 -0.00000 -0.00000 2.04156 R18 2.92165 0.00000 -0.00001 0.00001 0.00000 2.92166 R19 2.05653 0.00000 -0.00000 0.00000 -0.00000 2.05653 R20 2.06608 0.00000 -0.00000 -0.00000 -0.00000 2.06608 R21 2.96336 -0.00001 -0.00003 -0.00003 -0.00006 2.96330 R22 2.78662 -0.00000 0.00001 -0.00000 0.00001 2.78663 R23 2.64205 -0.00000 -0.00000 -0.00000 -0.00001 2.64205 R24 2.63673 -0.00000 0.00000 0.00000 0.00001 2.63674 R25 2.62109 -0.00000 0.00000 -0.00000 0.00000 2.62110 R26 2.04756 -0.00000 -0.00000 0.00000 -0.00000 2.04756 R27 2.64243 -0.00000 0.00001 -0.00000 0.00000 2.64243 R28 2.59761 0.00000 0.00001 0.00000 0.00001 2.59762 R29 2.05771 -0.00000 -0.00000 -0.00000 -0.00000 2.05771 R30 2.57806 -0.00000 -0.00000 -0.00000 -0.00001 2.57805 R31 2.61851 -0.00000 -0.00001 -0.00000 -0.00001 2.61850 R32 2.05040 0.00000 -0.00000 0.00000 0.00000 2.05040 R33 2.63970 0.00000 0.00000 0.00000 0.00001 2.63970 R34 2.04346 0.00000 -0.00000 0.00000 -0.00000 2.04346 R35 2.78016 -0.00000 0.00001 -0.00000 0.00000 2.78016 R36 2.64716 -0.00000 0.00000 -0.00000 0.00000 2.64716 R37 2.64798 -0.00000 0.00001 -0.00000 0.00000 2.64798 R38 2.61787 0.00001 -0.00000 0.00000 0.00000 2.61787 R39 2.05026 -0.00000 -0.00001 -0.00000 -0.00001 2.05026 R40 2.64719 -0.00000 0.00000 -0.00000 0.00000 2.64719 R41 2.04947 -0.00000 -0.00000 -0.00000 -0.00000 2.04947 R42 2.64766 -0.00000 0.00000 -0.00000 0.00000 2.64766 R43 2.70204 0.00000 -0.00001 0.00000 -0.00000 2.70204 R44 2.61717 0.00000 -0.00000 0.00000 -0.00000 2.61717 R45 2.04972 -0.00000 -0.00000 -0.00000 -0.00000 2.04972 R46 2.04894 0.00000 -0.00000 0.00000 -0.00000 2.04894 A1 1.55433 0.00000 -0.00001 0.00000 -0.00000 1.55432 A2 1.89895 -0.00000 -0.00000 -0.00000 -0.00001 1.89894 A3 1.78666 -0.00000 0.00000 -0.00000 -0.00000 1.78666 A4 1.78442 0.00000 -0.00000 0.00001 0.00001 1.78443 A5 1.91566 -0.00000 0.00000 -0.00001 -0.00001 1.91566 A6 2.10921 0.00000 -0.00001 0.00000 -0.00001 2.10921 A7 2.25738 0.00000 0.00001 0.00000 0.00001 2.25739 A8 1.95913 0.00000 0.00001 0.00000 0.00001 1.95914 A9 2.01219 -0.00000 0.00000 -0.00001 -0.00000 2.01219 A10 2.15050 0.00000 0.00000 -0.00000 -0.00000 2.15050 A11 2.12047 0.00000 -0.00000 0.00001 0.00000 2.12048 A12 1.92581 0.00000 -0.00000 0.00001 0.00000 1.92582 A13 2.21594 0.00000 0.00001 0.00001 0.00001 2.21595 A14 2.14143 -0.00000 -0.00001 -0.00001 -0.00002 2.14141 A15 1.95986 0.00000 -0.00001 0.00001 0.00000 1.95986 A16 1.87672 -0.00000 0.00001 -0.00002 -0.00001 1.87671 A17 1.91112 0.00000 0.00001 0.00001 0.00002 1.91114 A18 1.91982 0.00000 0.00001 -0.00001 0.00000 1.91982 A19 1.88202 -0.00000 -0.00001 0.00001 -0.00000 1.88201 A20 1.91428 -0.00000 -0.00000 -0.00001 -0.00001 1.91428 A21 1.83801 0.00000 -0.00003 0.00000 -0.00002 1.83799 A22 1.94783 -0.00000 0.00001 -0.00001 -0.00000 1.94782 A23 1.95713 -0.00000 -0.00002 -0.00000 -0.00002 1.95711 A24 1.92970 -0.00000 0.00002 -0.00001 0.00002 1.92972 A25 1.95202 -0.00000 0.00001 -0.00002 -0.00002 1.95200 A26 1.84152 0.00001 0.00001 0.00004 0.00005 1.84156 A27 2.09245 0.00001 0.00001 0.00001 0.00002 2.09248 A28 2.11948 -0.00001 -0.00000 -0.00000 -0.00001 2.11947 A29 2.06946 -0.00000 -0.00001 -0.00000 -0.00001 2.06945 A30 2.08145 0.00000 0.00000 0.00000 0.00001 2.08145 A31 2.13349 -0.00000 -0.00001 -0.00001 -0.00002 2.13347 A32 2.06590 0.00000 0.00001 0.00001 0.00002 2.06591 A33 2.06819 -0.00000 0.00000 -0.00000 -0.00000 2.06819 A34 2.09064 0.00000 0.00000 0.00000 0.00000 2.09065 A35 2.12237 -0.00000 -0.00000 -0.00000 -0.00000 2.12237 A36 2.05279 -0.00000 0.00001 -0.00000 0.00000 2.05280 A37 2.07501 -0.00000 -0.00001 0.00000 -0.00001 2.07500 A38 2.15284 0.00000 0.00000 0.00000 0.00000 2.15284 A39 2.12599 0.00000 -0.00002 0.00000 -0.00002 2.12597 A40 2.06514 -0.00000 -0.00002 0.00000 -0.00001 2.06512 A41 2.10839 0.00000 -0.00001 0.00001 -0.00000 2.10838 A42 2.10871 -0.00000 0.00002 -0.00000 0.00002 2.10873 A43 2.23091 0.00000 -0.00001 0.00001 0.00000 2.23092 A44 2.04373 -0.00000 -0.00000 -0.00000 -0.00000 2.04373 A45 2.00844 -0.00000 0.00001 -0.00001 0.00000 2.00844 A46 1.96571 -0.00000 -0.00000 -0.00000 -0.00000 1.96570 A47 2.18988 -0.00000 -0.00001 0.00000 -0.00000 2.18988 A48 2.12642 0.00000 0.00001 -0.00000 0.00001 2.12643 A49 1.94548 0.00000 0.00001 0.00000 0.00001 1.94549 A50 2.10112 -0.00000 -0.00001 -0.00000 -0.00001 2.10111 A51 2.23654 -0.00000 0.00000 0.00000 0.00000 2.23654 A52 2.00007 -0.00000 -0.00001 -0.00001 -0.00001 2.00006 A53 2.09297 0.00000 -0.00000 0.00000 -0.00000 2.09297 A54 2.19009 0.00000 0.00001 0.00000 0.00001 2.19010 A55 2.12415 0.00000 0.00001 -0.00000 0.00001 2.12416 A56 2.08058 -0.00000 -0.00000 -0.00000 -0.00001 2.08058 A57 2.07845 0.00000 -0.00000 0.00000 -0.00000 2.07845 A58 2.10644 -0.00000 0.00000 -0.00000 0.00000 2.10644 A59 2.10603 0.00000 0.00001 0.00000 0.00001 2.10604 A60 2.07070 -0.00000 -0.00001 -0.00000 -0.00001 2.07068 A61 2.09037 -0.00000 0.00000 -0.00000 -0.00000 2.09037 A62 2.10124 0.00000 -0.00000 -0.00000 -0.00000 2.10123 A63 2.09158 0.00000 0.00000 0.00000 0.00000 2.09158 A64 2.09427 0.00000 -0.00000 0.00000 0.00000 2.09427 A65 2.09288 -0.00000 -0.00000 -0.00000 -0.00000 2.09288 A66 2.09603 -0.00000 0.00000 -0.00000 0.00000 2.09603 A67 2.09059 -0.00000 -0.00000 -0.00000 -0.00000 2.09059 A68 2.09130 0.00000 0.00000 0.00000 0.00000 2.09131 A69 2.10129 0.00000 -0.00000 0.00000 -0.00000 2.10129 A70 2.10625 0.00000 0.00000 0.00000 0.00000 2.10625 A71 2.07558 -0.00000 -0.00000 0.00000 -0.00000 2.07558 A72 2.10135 -0.00000 -0.00000 -0.00000 -0.00000 2.10135 A73 3.14040 0.00000 -0.00001 -0.00000 -0.00001 3.14039 A74 3.14138 0.00000 -0.00001 0.00001 0.00000 3.14138 D1 -0.00442 0.00000 -0.00004 0.00008 0.00005 -0.00437 D2 3.08556 0.00000 -0.00004 0.00007 0.00003 3.08559 D3 -0.00208 -0.00000 0.00005 -0.00009 -0.00004 -0.00213 D4 3.13036 -0.00000 0.00008 -0.00002 0.00006 3.13042 D5 -2.88171 -0.00000 -0.00009 0.00002 -0.00007 -2.88178 D6 -0.78722 -0.00000 -0.00007 0.00001 -0.00006 -0.78728 D7 1.27467 0.00000 -0.00007 0.00005 -0.00002 1.27465 D8 0.00289 -0.00000 -0.00000 -0.00002 -0.00002 0.00287 D9 3.13743 -0.00000 0.00001 -0.00002 -0.00000 3.13743 D10 -0.00580 0.00000 -0.00002 0.00005 0.00003 -0.00577 D11 3.13507 0.00000 0.00000 -0.00000 0.00000 3.13508 D12 -0.00477 0.00000 -0.00003 0.00004 0.00002 -0.00475 D13 -3.10413 0.00000 -0.00004 0.00002 -0.00002 -3.10414 D14 0.00114 -0.00000 0.00002 -0.00002 0.00000 0.00115 D15 -3.13353 -0.00000 0.00000 -0.00002 -0.00001 -3.13355 D16 0.00703 -0.00000 0.00003 -0.00006 -0.00003 0.00700 D17 -3.13388 -0.00000 0.00001 -0.00002 -0.00001 -3.13389 D18 3.10174 -0.00000 0.00004 -0.00004 0.00000 3.10175 D19 -0.03917 0.00000 0.00002 0.00001 0.00003 -0.03914 D20 1.78389 -0.00000 0.00001 0.00002 0.00003 1.78393 D21 -0.33034 -0.00000 0.00000 0.00003 0.00004 -0.33030 D22 -2.40921 0.00000 -0.00000 0.00004 0.00004 -2.40917 D23 -1.30631 -0.00000 -0.00000 -0.00000 -0.00001 -1.30631 D24 2.86265 -0.00000 -0.00001 0.00001 -0.00000 2.86264 D25 0.78377 0.00000 -0.00002 0.00002 0.00000 0.78378 D26 0.00994 -0.00000 0.00002 -0.00005 -0.00004 0.00990 D27 -3.08218 -0.00000 0.00002 -0.00004 -0.00002 -3.08220 D28 -0.01181 -0.00000 0.00002 -0.00002 0.00000 -0.01180 D29 3.14096 -0.00000 -0.00003 0.00001 -0.00002 3.14094 D30 1.14415 0.00000 -0.00008 0.00012 0.00005 1.14420 D31 -0.96228 0.00000 -0.00009 0.00014 0.00005 -0.96223 D32 -3.00892 -0.00000 -0.00012 0.00011 -0.00001 -3.00893 D33 -3.04974 0.00000 -0.00007 0.00010 0.00004 -3.04970 D34 1.12701 0.00000 -0.00008 0.00012 0.00005 1.12706 D35 -0.91963 -0.00000 -0.00011 0.00009 -0.00001 -0.91964 D36 -0.96280 -0.00000 -0.00007 0.00010 0.00003 -0.96277 D37 -3.06923 0.00000 -0.00008 0.00012 0.00004 -3.06920 D38 1.16731 -0.00000 -0.00011 0.00009 -0.00002 1.16729 D39 -0.05419 -0.00000 -0.00000 0.00000 -0.00000 -0.05419 D40 -3.13059 -0.00000 0.00001 -0.00002 -0.00001 -3.13059 D41 1.98547 0.00000 -0.00001 -0.00000 -0.00002 1.98545 D42 -1.09093 0.00000 0.00000 -0.00003 -0.00003 -1.09095 D43 -2.18415 -0.00000 0.00001 -0.00001 -0.00000 -2.18415 D44 1.02264 -0.00000 0.00003 -0.00004 -0.00001 1.02263 D45 0.09677 0.00000 0.00008 0.00013 0.00021 0.09698 D46 -3.02845 0.00000 0.00006 0.00009 0.00015 -3.02831 D47 -1.96349 0.00000 0.00012 0.00015 0.00027 -1.96322 D48 1.19447 0.00000 0.00010 0.00010 0.00020 1.19467 D49 2.22072 0.00000 0.00009 0.00014 0.00023 2.22094 D50 -0.90450 0.00000 0.00006 0.00010 0.00016 -0.90434 D51 -3.10292 -0.00000 0.00002 -0.00003 -0.00001 -3.10293 D52 -0.03616 0.00000 0.00002 0.00002 0.00005 -0.03611 D53 -0.02467 -0.00000 -0.00000 -0.00000 -0.00000 -0.02467 D54 3.04209 0.00000 0.00001 0.00005 0.00005 3.04215 D55 0.06360 -0.00000 0.00001 -0.00004 -0.00002 0.06358 D56 -3.12441 0.00000 -0.00005 0.00007 0.00002 -3.12440 D57 -3.01362 -0.00000 0.00003 -0.00006 -0.00003 -3.01366 D58 0.08154 0.00000 -0.00003 0.00004 0.00001 0.08155 D59 -3.14079 -0.00000 0.00001 -0.00001 0.00001 -3.14078 D60 -0.06694 -0.00000 0.00002 -0.00002 -0.00000 -0.06694 D61 0.07273 -0.00000 0.00000 -0.00005 -0.00005 0.07268 D62 -3.13661 -0.00000 0.00001 -0.00007 -0.00006 -3.13666 D63 -3.10948 0.00000 0.00000 -0.00000 -0.00000 -3.10949 D64 0.10622 0.00000 -0.00002 -0.00000 -0.00002 0.10620 D65 0.10071 0.00000 -0.00001 0.00001 0.00001 0.10072 D66 -2.96677 0.00000 -0.00003 0.00002 -0.00001 -2.96678 D67 -0.04316 0.00000 -0.00003 0.00002 -0.00000 -0.04316 D68 3.02076 0.00000 -0.00001 0.00002 0.00001 3.02077 D69 3.04656 0.00000 -0.00001 0.00005 0.00004 3.04660 D70 -0.04745 -0.00000 0.00005 -0.00005 -0.00001 -0.04746 D71 0.08406 -0.00000 -0.00000 -0.00004 -0.00005 0.08401 D72 -3.11361 -0.00000 -0.00001 -0.00006 -0.00006 -3.11368 D73 -3.07362 -0.00000 0.00002 -0.00000 0.00002 -3.07361 D74 0.01189 -0.00000 0.00002 -0.00002 0.00000 0.01189 D75 0.00834 0.00000 -0.00005 0.00008 0.00003 0.00837 D76 3.13803 0.00000 0.00000 0.00005 0.00006 3.13809 D77 -3.12322 -0.00000 -0.00009 0.00001 -0.00008 -3.12329 D78 0.00648 -0.00000 -0.00004 -0.00002 -0.00006 0.00642 D79 -3.06393 -0.00000 -0.00067 -0.00004 -0.00072 -3.06465 D80 0.07716 -0.00000 -0.00067 -0.00004 -0.00070 0.07645 D81 0.09014 -0.00000 -0.00073 -0.00001 -0.00074 0.08940 D82 -3.05196 -0.00000 -0.00072 -0.00001 -0.00073 -3.05268 D83 -3.13869 -0.00000 -0.00002 -0.00000 -0.00002 -3.13871 D84 0.01005 -0.00000 -0.00007 -0.00000 -0.00008 0.00997 D85 0.00340 -0.00000 -0.00003 -0.00000 -0.00003 0.00337 D86 -3.13104 -0.00000 -0.00008 -0.00001 -0.00009 -3.13113 D87 3.13900 0.00000 0.00002 0.00000 0.00002 3.13902 D88 -0.00166 0.00000 0.00001 0.00000 0.00002 -0.00165 D89 -0.00308 0.00000 0.00002 0.00000 0.00003 -0.00305 D90 3.13944 0.00000 0.00002 0.00000 0.00003 3.13946 D91 -0.00128 0.00000 0.00001 0.00000 0.00001 -0.00127 D92 -3.14036 -0.00000 -0.00001 -0.00000 -0.00001 -3.14037 D93 3.13331 0.00000 0.00006 0.00001 0.00007 3.13338 D94 -0.00577 0.00000 0.00004 0.00000 0.00005 -0.00573 D95 -0.00121 -0.00000 0.00001 0.00000 0.00001 -0.00120 D96 -3.14159 -0.00000 -0.00000 -0.00000 -0.00000 -3.14159 D97 3.13789 0.00000 0.00003 0.00000 0.00003 3.13792 D98 -0.00249 0.00000 0.00002 0.00000 0.00002 -0.00247 D99 0.00152 -0.00000 -0.00001 -0.00000 -0.00001 0.00151 D100 -3.14084 0.00000 -0.00000 -0.00000 -0.00001 -3.14084 D101 -3.14128 0.00000 -0.00000 -0.00000 -0.00000 -3.14129 D102 -0.00046 0.00000 0.00000 0.00000 0.00001 -0.00045 D103 0.00064 0.00000 -0.00001 0.00000 -0.00001 0.00064 D104 3.14129 -0.00000 -0.00001 -0.00000 -0.00001 3.14129 D105 -3.14018 -0.00000 -0.00001 -0.00000 -0.00001 -3.14019 D106 0.00048 -0.00000 -0.00001 -0.00000 -0.00001 0.00046 Item Value Threshold Converged? Maximum Force 0.000014 0.000002 NO RMS Force 0.000002 0.000001 NO Maximum Displacement 0.002226 0.000006 NO RMS Displacement 0.000388 0.000004 NO Predicted change in Energy=-3.739539D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.191592 5.345197 7.724068 2 9 0 -0.334815 7.412975 1.483852 3 9 0 2.978880 10.160423 4.813203 4 8 0 2.744231 5.924486 5.047866 5 1 0 1.795383 5.746263 5.011882 6 7 0 5.128258 6.101702 1.595477 7 7 0 4.904374 8.157201 2.513914 8 7 0 4.749595 7.197654 3.451122 9 7 0 1.894453 7.714383 8.751798 10 7 0 -0.119688 9.172706 15.933914 11 6 0 5.129348 7.449284 1.423227 12 6 0 4.881159 5.982069 2.884604 13 6 0 4.434896 7.540202 4.812973 14 6 0 2.941453 7.315772 5.144041 15 6 0 2.030173 8.099043 4.136558 16 6 0 1.211704 7.397002 3.246634 17 6 0 0.445780 8.101904 2.329950 18 6 0 0.411053 9.499779 2.325164 19 6 0 1.257154 10.161136 3.183213 20 6 0 2.069894 9.491105 4.050208 21 6 0 2.591277 7.835610 6.478827 22 6 0 2.219141 7.113279 7.601228 23 6 0 1.743227 5.493089 9.349776 24 6 0 1.636368 6.832736 9.730794 25 6 0 1.262093 7.312366 11.070306 26 6 0 1.073531 6.430261 12.142044 27 6 0 0.717866 6.904635 13.394074 28 6 0 0.545836 8.280489 13.593488 29 6 0 0.734895 9.171531 12.528910 30 6 0 1.090022 8.686952 11.281054 31 6 0 0.178764 8.773472 14.884501 32 1 0 5.307012 7.924262 0.468040 33 1 0 4.788624 5.063589 3.445836 34 1 0 1.203505 6.314515 3.200053 35 1 0 -0.324671 10.005586 1.701823 36 1 0 2.609133 8.912515 6.610108 37 1 0 1.569743 4.611639 9.951666 38 1 0 1.209485 5.361993 12.010009 39 1 0 0.574218 6.217443 14.220720 40 1 0 0.601646 10.236372 12.686571 41 1 0 1.238593 9.367482 10.450149 42 1 0 4.694508 8.587341 4.955917 43 1 0 5.025311 6.918551 5.491435 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.042637 0.000000 3 F 5.681492 5.441840 0.000000 4 O 2.793392 4.939466 4.248916 0.000000 5 H 2.770160 4.445523 4.574379 0.966111 0.000000 6 N 6.837831 5.619347 5.607744 4.199284 4.786044 7 N 6.512469 5.391104 3.606544 4.009009 4.660289 8 N 5.313477 5.455983 3.710619 2.862173 3.642785 9 N 2.599531 7.608122 4.761473 4.200591 4.227326 10 N 9.348445 14.558408 11.586498 11.715759 11.605981 11 C 7.263483 5.464620 4.844246 4.599109 5.185947 12 C 5.573131 5.587127 4.979638 3.041296 3.755387 13 C 4.280763 5.818022 2.997589 2.350332 3.197626 14 C 3.331966 4.913285 2.864069 1.408482 1.947897 15 C 4.525478 3.619490 2.367948 2.463546 2.521288 16 C 5.021703 2.345075 3.635043 2.785925 2.486307 17 C 6.304269 1.341579 4.101297 4.172660 3.816181 18 C 7.041238 2.370417 3.636003 5.063551 4.819098 19 C 6.684744 3.602025 2.370908 4.861844 4.808828 20 C 5.540813 4.085026 1.362499 3.764415 3.876083 21 C 2.812922 5.804344 2.886052 2.392370 2.674088 22 C 1.772558 6.635873 4.199450 2.865066 2.958550 23 C 1.692876 8.359246 6.625054 4.437853 4.345589 24 C 2.558905 8.499076 6.087573 4.897151 4.844981 25 C 3.991369 9.719071 7.085910 6.355526 6.280252 26 C 4.684649 10.795658 8.441349 7.305779 7.199176 27 C 6.062399 11.967454 9.452179 8.644422 8.530182 28 C 6.765689 12.172569 9.303079 9.132981 9.034801 29 C 6.312630 11.235218 8.096018 8.399211 8.328433 30 C 5.003292 9.981901 6.897246 7.015714 6.960438 31 C 8.190015 13.479322 10.544920 10.557354 10.452084 32 H 8.307067 5.755302 5.413045 5.616205 6.141801 33 H 5.012698 5.968134 5.578761 2.736273 3.446452 34 H 4.731026 2.553113 4.532683 2.437288 1.988959 35 H 8.019865 2.601777 4.540716 6.104878 5.795942 36 H 3.760453 6.098685 2.218751 3.374488 3.638910 37 H 2.426314 9.120237 7.692755 5.210590 5.073436 38 H 4.397057 10.834730 8.828913 7.151453 7.033116 39 H 6.751533 12.825110 10.480022 9.430590 9.301395 40 H 7.146884 11.590921 8.224776 9.029553 8.971451 41 H 4.951616 9.310757 5.952522 6.580716 6.557285 42 H 4.943556 6.223220 2.332024 3.301944 4.059530 43 H 3.935741 6.710896 3.893278 2.527498 3.469390 6 7 8 9 10 6 N 0.000000 7 N 2.262460 0.000000 8 N 2.188131 1.350202 0.000000 9 N 8.016930 6.940238 6.042847 0.000000 10 N 15.574427 14.365544 13.543664 7.600412 0.000000 11 C 1.358546 1.319605 2.078434 8.015159 15.526835 12 C 1.318036 2.206614 1.347553 6.807737 14.334334 13 C 3.591979 2.426267 1.439101 4.690259 12.127845 14 C 4.341473 3.388012 2.479779 3.777699 11.368384 15 C 4.477119 3.301119 2.945773 4.633230 12.039612 16 C 4.443368 3.840650 3.549399 5.556411 12.879938 17 C 5.144497 4.462730 4.538449 6.594616 13.657753 18 C 5.859300 4.693408 5.038900 6.832989 13.623022 19 C 5.829695 4.214965 4.588152 6.115708 12.862856 20 C 5.183372 3.489094 3.577656 5.029162 12.087933 21 C 5.769732 4.601562 3.772574 2.380474 9.926522 22 C 6.749467 5.846454 4.861450 1.338118 8.896348 23 C 8.482806 7.988702 6.836513 2.305341 7.769229 24 C 8.883191 8.032274 7.018520 1.342514 6.858418 25 C 10.304626 9.337655 8.380202 2.436591 5.387474 26 C 11.303930 10.505169 9.467548 3.717076 4.829395 27 C 12.621535 11.724916 10.733266 4.857034 3.506627 28 C 13.026818 11.906680 11.032303 5.057787 2.591634 29 C 12.176430 10.895576 10.120288 4.211227 3.510608 30 C 10.807463 9.575629 8.770308 2.826683 4.832025 31 C 14.430315 13.256795 12.413615 6.455641 1.161779 32 H 2.150533 2.098089 3.120489 8.961598 16.437790 33 H 2.148687 3.233003 2.134428 6.599709 14.033120 34 H 4.245425 4.190789 3.663022 5.767054 13.117596 35 H 6.707164 5.605259 6.057450 7.737975 14.257914 36 H 6.276399 4.755780 4.183482 2.555997 9.718412 37 H 9.203761 8.888810 7.684791 3.342476 7.710046 38 H 11.151970 10.566041 9.442276 4.076624 5.628967 39 H 13.421976 12.631794 11.592188 5.821766 3.485702 40 H 12.672729 11.239189 10.570373 4.849146 3.492413 41 H 10.207842 8.825336 8.125372 2.459123 5.652835 42 H 4.202273 2.488462 2.049066 4.796986 12.001482 43 H 3.982000 3.227152 2.077689 4.589726 11.857386 11 12 13 14 15 11 C 0.000000 12 C 2.085651 0.000000 13 C 3.461345 2.519035 0.000000 14 C 4.318468 3.262863 1.546074 0.000000 15 C 4.170040 3.765247 2.559791 1.568109 0.000000 16 C 4.321514 3.949431 3.586487 2.568809 1.398112 17 C 4.814963 4.947113 4.732225 3.842590 2.402945 18 C 5.223058 5.715690 5.120590 4.372514 2.804418 19 C 5.044361 5.539601 4.429836 3.844191 2.399719 20 C 4.519991 4.644909 3.159283 2.586148 1.395303 21 C 5.670109 4.647323 2.502251 1.474621 2.422902 22 C 6.837390 5.532859 3.586949 2.569146 3.607129 23 C 8.838705 7.203067 5.658475 4.737735 5.835322 24 C 9.033090 7.623819 5.702388 4.793212 5.749269 25 C 10.394255 9.048372 7.019459 6.159617 7.020375 26 C 11.505698 10.019935 8.139166 7.296939 8.233335 27 C 12.769456 11.341654 9.373129 8.554322 9.426047 28 C 13.031299 11.779557 9.631732 8.835317 9.574430 29 C 12.067044 10.971637 8.711310 7.927738 8.559179 30 C 10.724958 9.601535 7.371518 6.555216 7.230031 31 C 14.403737 13.187190 11.003240 10.229072 10.927069 32 H 1.081458 3.129416 4.448205 5.275520 4.922016 33 H 3.146201 1.080347 2.850930 3.371686 4.159342 34 H 4.456125 3.706099 3.813884 2.793218 2.178293 35 H 6.029810 6.684932 6.197648 5.454496 3.886918 36 H 5.949476 5.256329 2.906260 2.193030 2.667467 37 H 9.667331 7.923820 6.572043 5.683942 6.796284 38 H 11.480508 9.855897 8.182004 7.345644 8.375930 39 H 13.639738 12.129001 10.254766 9.444376 10.361011 40 H 12.455154 11.510512 9.162787 8.419879 8.928134 41 H 10.015128 9.053551 6.732983 5.938353 6.488218 42 H 3.736864 3.333559 1.088270 2.173817 2.829923 43 H 4.104000 2.773688 1.093321 2.149635 3.492864 16 17 18 19 20 16 C 0.000000 17 C 1.387024 0.000000 18 C 2.431423 1.398315 0.000000 19 C 2.765234 2.372092 1.374601 0.000000 20 C 2.401559 2.743522 2.393241 1.364246 0.000000 21 C 3.541563 4.678381 4.977524 4.248414 2.985078 22 C 4.478607 5.648767 6.066417 5.452862 4.276222 23 C 6.415274 7.600477 8.195940 7.749415 6.646523 24 C 6.522504 7.602683 7.966045 7.354785 6.286806 25 C 7.824291 8.813828 9.054642 8.385806 7.394675 26 C 8.948854 9.973247 10.306888 9.706379 8.708577 27 C 10.171373 11.132041 11.373200 10.731137 9.789057 28 C 10.405831 11.265399 11.334900 10.602671 9.739741 29 C 9.462396 10.258971 10.214159 9.412445 8.589106 30 C 8.138223 8.993308 9.018295 8.232629 7.341113 31 C 11.764420 12.575335 12.582465 11.832526 11.021491 32 H 4.976961 5.208631 5.468234 5.364431 5.076008 33 H 4.275378 5.416350 6.332362 6.206869 5.230646 34 H 1.083520 2.127436 3.396957 3.847032 3.400605 35 H 3.398764 2.147590 1.088891 2.172759 3.393161 36 H 3.944939 4.863840 4.851513 3.889795 2.679297 37 H 7.269381 8.457885 9.132361 8.758230 7.673758 38 H 8.996555 10.089297 10.561960 10.047207 9.008235 39 H 11.055691 12.039855 12.341175 11.740769 10.788569 40 H 9.876568 10.575436 10.389304 9.526235 8.791924 41 H 7.468208 8.256384 8.168090 7.310170 6.454889 42 H 4.058137 5.018271 5.108952 4.175489 2.919880 43 H 4.451027 5.689237 6.162742 5.480989 4.174884 21 22 23 24 25 21 C 0.000000 22 C 1.385653 0.000000 23 C 3.801177 2.430829 0.000000 24 C 3.534530 2.225619 1.396871 0.000000 25 C 4.808554 3.604174 2.549800 1.471196 0.000000 26 C 6.029145 4.732646 3.020520 2.508565 1.400817 27 C 7.224752 5.987856 4.404563 3.777359 2.421224 28 C 7.416209 6.330048 5.216554 4.266809 2.795843 29 C 6.467948 5.542692 4.965336 3.756603 2.421148 30 C 5.102934 4.158422 3.789099 2.477885 1.401253 31 C 8.795179 7.743735 6.621302 5.696645 4.225697 32 H 6.596410 7.815051 9.874027 10.023156 11.364146 33 H 4.659556 5.298184 6.656983 7.250331 8.696318 34 H 3.871692 4.586926 6.227772 6.565555 7.933475 35 H 6.002608 7.045523 9.117566 8.853080 9.876220 36 H 1.085025 2.090853 4.466324 3.874330 4.926292 37 H 4.847488 3.493491 1.081352 2.233047 2.939376 38 H 6.214669 4.850129 2.716414 2.745931 2.165586 39 H 8.162347 6.879386 5.061360 4.654694 3.405457 40 H 6.946825 6.183098 5.910680 4.625149 3.405630 41 H 4.466295 3.762879 4.059113 2.664702 2.146777 42 H 2.703319 3.911263 6.131106 5.935513 7.126906 43 H 2.782168 3.516211 5.262207 5.428118 6.740972 26 27 28 29 30 26 C 0.000000 27 C 1.385319 0.000000 28 C 2.410082 1.400833 0.000000 29 C 2.789068 2.426440 1.401080 0.000000 30 C 2.415415 2.789267 2.410125 1.384946 0.000000 31 C 3.716492 2.450419 1.429856 2.452864 3.717890 32 H 12.507468 13.754354 13.966857 12.958569 11.631250 33 H 9.554776 10.905410 11.459692 10.761512 9.391435 34 H 8.943685 10.222630 10.598165 9.767790 8.422821 35 H 11.123674 12.141314 12.047632 10.910735 9.772503 36 H 6.254756 7.323296 7.309190 6.213861 4.916941 37 H 2.889873 4.222997 5.269888 5.303939 4.313419 38 H 1.084949 2.130040 3.386068 3.873896 3.406024 39 H 2.148371 1.084532 2.156475 3.408030 3.873779 40 H 3.873714 3.408011 2.156639 1.084665 2.148183 41 H 3.393674 3.873431 3.397359 2.147872 1.084250 42 H 8.330960 9.478802 9.587142 8.565631 7.280770 43 H 7.751490 9.000333 9.357556 8.544568 7.220348 31 32 33 34 35 31 C 0.000000 32 H 15.324961 0.000000 33 H 12.878552 4.161663 0.000000 34 H 11.984277 5.185938 3.805036 0.000000 35 H 13.249699 6.129436 7.321932 4.266616 0.000000 36 H 8.625057 6.780870 5.438477 4.511527 5.821792 37 H 6.602162 10.718200 7.272639 6.972676 10.037100 38 H 4.578567 12.512873 9.286783 8.861302 11.409438 39 H 2.670257 14.644069 11.627154 11.039046 13.110332 40 H 2.673911 13.295819 11.387697 10.282861 11.026151 41 H 4.597778 10.875542 8.954698 7.866749 8.909779 42 H 10.908867 4.577758 3.834844 4.520608 6.147577 43 H 10.731237 5.130819 2.771530 4.496831 7.246602 36 37 38 39 40 36 H 0.000000 37 H 5.544717 0.000000 38 H 6.612424 2.220269 0.000000 39 H 8.326206 4.668458 2.454099 0.000000 40 H 6.534983 6.328865 4.958505 4.301878 0.000000 41 H 4.102595 4.793349 4.298599 4.957957 2.482389 42 H 2.681581 7.108297 8.503439 10.412962 8.901339 43 H 3.326446 6.095610 7.712017 9.823655 9.074510 41 42 43 41 H 0.000000 42 H 6.537474 0.000000 43 H 6.702637 1.783556 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): 0.3176902 0.0584365 0.0553687 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 2805.3663956816 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 : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.92D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-102033.chk" B after Tr= 0.000561 -0.000303 0.000154 Rot= 1.000000 0.000005 -0.000002 -0.000021 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= 36834048. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 61. Iteration 1 A*A^-1 deviation from orthogonality is 1.81D-15 for 2610 2475. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 1660. Iteration 1 A^-1*A deviation from orthogonality is 2.01D-15 for 3256 2535. Error on total polarization charges = 0.00580 SCF Done: E(RPBE1PBE) = -1753.08832304 A.U. after 7 cycles NFock= 7 Conv=0.55D-08 -V/T= 2.0069 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 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 -0.000005831 0.000004863 0.000002664 2 9 -0.000002432 -0.000002977 -0.000003465 3 9 -0.000005672 -0.000005831 -0.000004162 4 8 0.000005540 0.000003156 0.000002780 5 1 -0.000004545 0.000000241 0.000000103 6 7 0.000003098 0.000001372 -0.000006370 7 7 0.000000349 -0.000002120 -0.000000788 8 7 0.000003921 -0.000001568 -0.000003753 9 7 0.000000222 -0.000000004 0.000001636 10 7 0.000002186 -0.000000055 -0.000000494 11 6 -0.000002953 0.000002485 -0.000001190 12 6 -0.000004595 0.000004760 0.000006521 13 6 -0.000002411 -0.000001911 0.000003466 14 6 -0.000014407 0.000005131 0.000000073 15 6 0.000005468 -0.000007210 0.000000262 16 6 0.000001183 0.000003823 -0.000002855 17 6 0.000001082 0.000007044 0.000004763 18 6 -0.000000565 -0.000003648 -0.000001344 19 6 -0.000004931 -0.000004951 0.000000057 20 6 0.000009320 0.000005586 0.000006969 21 6 0.000004508 -0.000005927 -0.000004829 22 6 0.000006188 -0.000003463 -0.000000434 23 6 0.000006117 -0.000000665 -0.000006959 24 6 -0.000004340 0.000002491 0.000007096 25 6 0.000000408 0.000003651 -0.000001300 26 6 0.000002044 0.000000291 -0.000004656 27 6 -0.000000318 0.000005642 0.000003767 28 6 0.000003182 -0.000003788 -0.000004825 29 6 -0.000000756 0.000000408 0.000005470 30 6 0.000002428 -0.000007713 -0.000003799 31 6 -0.000002176 0.000000771 0.000004865 32 1 -0.000000375 0.000000101 -0.000002320 33 1 -0.000000513 -0.000000299 0.000001385 34 1 -0.000002190 -0.000000485 0.000001143 35 1 -0.000001616 -0.000000477 0.000000443 36 1 -0.000002643 0.000001797 0.000000684 37 1 0.000001133 -0.000001879 0.000000588 38 1 0.000001072 -0.000001203 -0.000000295 39 1 0.000001044 -0.000000213 0.000000964 40 1 0.000000334 -0.000000150 0.000000565 41 1 0.000000331 0.000000657 -0.000001010 42 1 -0.000000032 0.000002235 -0.000001870 43 1 0.000002144 0.000000031 0.000000456 ------------------------------------------------------------------- Cartesian Forces: Max 0.000014407 RMS 0.000003660 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000008511 RMS 0.000001985 Search for a local minimum. Step number 19 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 DE= -4.44D-09 DEPred=-3.74D-09 R= 1.19D+00 Trust test= 1.19D+00 RLast= 1.57D-03 DXMaxT set to 9.62D-02 ITU= 0 0 0 0 0 0 0 0 0 0 0 1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00060 0.00326 0.00336 0.00825 0.01104 Eigenvalues --- 0.01271 0.01511 0.01541 0.01715 0.01795 Eigenvalues --- 0.01813 0.01862 0.02026 0.02047 0.02072 Eigenvalues --- 0.02075 0.02137 0.02141 0.02150 0.02179 Eigenvalues --- 0.02181 0.02191 0.02208 0.02214 0.02219 Eigenvalues --- 0.02259 0.02306 0.02309 0.02436 0.02496 Eigenvalues --- 0.02519 0.02528 0.03217 0.03657 0.04705 Eigenvalues --- 0.05531 0.06094 0.06431 0.07239 0.07736 Eigenvalues --- 0.08127 0.08299 0.09518 0.12773 0.13471 Eigenvalues --- 0.15647 0.15868 0.15887 0.15980 0.15986 Eigenvalues --- 0.16002 0.16003 0.16009 0.16051 0.16123 Eigenvalues --- 0.16408 0.17615 0.20007 0.21810 0.22042 Eigenvalues --- 0.22547 0.22959 0.23482 0.23589 0.23816 Eigenvalues --- 0.23957 0.24122 0.24531 0.24889 0.25014 Eigenvalues --- 0.25031 0.25060 0.25448 0.25872 0.26128 Eigenvalues --- 0.27816 0.28752 0.31614 0.33279 0.34276 Eigenvalues --- 0.34527 0.34647 0.34952 0.35201 0.35328 Eigenvalues --- 0.35370 0.35417 0.35470 0.35540 0.35712 Eigenvalues --- 0.35842 0.35891 0.36528 0.36904 0.39464 Eigenvalues --- 0.40424 0.41008 0.41671 0.41943 0.42465 Eigenvalues --- 0.43532 0.44314 0.44631 0.45539 0.46277 Eigenvalues --- 0.46626 0.46746 0.46840 0.47925 0.48897 Eigenvalues --- 0.49728 0.50827 0.51711 0.52399 0.53792 Eigenvalues --- 0.53942 0.54610 0.55681 0.56958 0.60041 Eigenvalues --- 0.62948 0.69107 1.27050 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 19 18 17 16 15 14 13 12 11 10 RFO step: Lambda=-2.30074686D-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. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.48502 -0.48502 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00024185 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34965 -0.00000 0.00001 -0.00001 0.00000 3.34965 R2 3.19907 -0.00000 -0.00001 -0.00001 -0.00001 3.19906 R3 2.53522 0.00000 -0.00000 0.00001 0.00000 2.53522 R4 2.57475 -0.00001 0.00001 -0.00001 -0.00000 2.57475 R5 1.82569 0.00000 -0.00001 0.00000 -0.00001 1.82568 R6 2.66165 -0.00000 0.00002 0.00000 0.00002 2.66167 R7 2.56728 -0.00000 0.00000 0.00000 0.00001 2.56729 R8 2.49073 0.00001 -0.00000 0.00001 0.00001 2.49073 R9 2.55151 0.00000 0.00000 0.00000 0.00000 2.55152 R10 2.49369 0.00000 -0.00000 -0.00000 -0.00000 2.49369 R11 2.54651 -0.00001 0.00000 -0.00001 -0.00000 2.54650 R12 2.71951 0.00000 0.00000 0.00001 0.00001 2.71951 R13 2.52868 0.00000 -0.00000 0.00000 0.00000 2.52868 R14 2.53698 0.00000 0.00000 0.00000 0.00000 2.53699 R15 2.19544 -0.00000 0.00000 -0.00000 0.00000 2.19544 R16 2.04366 0.00000 -0.00000 0.00000 0.00000 2.04366 R17 2.04156 0.00000 -0.00000 0.00000 -0.00000 2.04156 R18 2.92166 0.00000 0.00000 0.00001 0.00001 2.92167 R19 2.05653 0.00000 -0.00000 0.00000 0.00000 2.05653 R20 2.06608 0.00000 -0.00000 0.00000 0.00000 2.06608 R21 2.96330 -0.00001 -0.00003 -0.00002 -0.00005 2.96325 R22 2.78663 -0.00000 0.00000 -0.00001 -0.00000 2.78663 R23 2.64205 0.00000 -0.00000 -0.00000 -0.00000 2.64204 R24 2.63674 -0.00000 0.00000 -0.00000 0.00000 2.63674 R25 2.62110 -0.00000 0.00000 0.00000 0.00000 2.62110 R26 2.04756 0.00000 -0.00000 -0.00000 -0.00000 2.04755 R27 2.64243 -0.00001 0.00000 -0.00001 -0.00001 2.64243 R28 2.59762 -0.00000 0.00000 -0.00000 0.00000 2.59762 R29 2.05771 0.00000 -0.00000 -0.00000 -0.00000 2.05770 R30 2.57805 0.00000 -0.00000 0.00000 -0.00000 2.57805 R31 2.61850 -0.00000 -0.00000 -0.00000 -0.00001 2.61850 R32 2.05040 0.00000 0.00000 0.00000 0.00000 2.05040 R33 2.63970 0.00000 0.00000 0.00001 0.00001 2.63971 R34 2.04346 0.00000 -0.00000 0.00000 0.00000 2.04346 R35 2.78016 -0.00000 0.00000 -0.00000 -0.00000 2.78015 R36 2.64716 -0.00000 0.00000 -0.00000 -0.00000 2.64716 R37 2.64798 -0.00000 0.00000 -0.00001 -0.00000 2.64798 R38 2.61787 0.00000 0.00000 0.00001 0.00001 2.61788 R39 2.05026 0.00000 -0.00000 0.00000 -0.00000 2.05025 R40 2.64719 -0.00000 0.00000 -0.00000 -0.00000 2.64719 R41 2.04947 0.00000 -0.00000 0.00000 -0.00000 2.04947 R42 2.64766 -0.00000 0.00000 -0.00000 -0.00000 2.64766 R43 2.70204 0.00000 -0.00000 0.00001 0.00000 2.70204 R44 2.61717 0.00001 -0.00000 0.00001 0.00000 2.61717 R45 2.04972 0.00000 -0.00000 -0.00000 -0.00000 2.04972 R46 2.04894 0.00000 -0.00000 0.00000 0.00000 2.04894 A1 1.55432 0.00000 -0.00000 0.00000 -0.00000 1.55432 A2 1.89894 -0.00000 -0.00000 -0.00001 -0.00001 1.89893 A3 1.78666 -0.00000 -0.00000 -0.00000 -0.00000 1.78666 A4 1.78443 0.00000 0.00000 0.00000 0.00000 1.78443 A5 1.91566 -0.00000 -0.00000 -0.00000 -0.00000 1.91565 A6 2.10921 0.00000 -0.00000 0.00000 0.00000 2.10921 A7 2.25739 -0.00000 0.00001 -0.00000 0.00000 2.25739 A8 1.95914 0.00000 0.00000 0.00000 0.00000 1.95915 A9 2.01219 -0.00000 -0.00000 -0.00000 -0.00000 2.01219 A10 2.15050 -0.00000 -0.00000 -0.00000 -0.00000 2.15049 A11 2.12048 0.00000 0.00000 0.00000 0.00001 2.12048 A12 1.92582 0.00000 0.00000 0.00000 0.00000 1.92582 A13 2.21595 0.00000 0.00001 0.00000 0.00001 2.21596 A14 2.14141 -0.00000 -0.00001 -0.00001 -0.00001 2.14140 A15 1.95986 0.00000 0.00000 0.00001 0.00001 1.95986 A16 1.87671 -0.00000 -0.00000 -0.00001 -0.00002 1.87669 A17 1.91114 -0.00000 0.00001 0.00000 0.00001 1.91115 A18 1.91982 -0.00000 0.00000 -0.00000 -0.00000 1.91982 A19 1.88201 0.00000 -0.00000 0.00001 0.00001 1.88202 A20 1.91428 0.00000 -0.00000 -0.00000 -0.00000 1.91427 A21 1.83799 0.00000 -0.00001 -0.00000 -0.00001 1.83798 A22 1.94782 0.00000 -0.00000 0.00001 0.00001 1.94783 A23 1.95711 -0.00000 -0.00001 -0.00002 -0.00003 1.95708 A24 1.92972 -0.00000 0.00001 -0.00001 -0.00001 1.92971 A25 1.95200 -0.00000 -0.00001 -0.00002 -0.00003 1.95197 A26 1.84156 0.00000 0.00002 0.00005 0.00007 1.84164 A27 2.09248 0.00001 0.00001 0.00001 0.00002 2.09250 A28 2.11947 -0.00001 -0.00000 -0.00001 -0.00001 2.11946 A29 2.06945 -0.00000 -0.00001 -0.00000 -0.00001 2.06944 A30 2.08145 0.00000 0.00000 0.00001 0.00001 2.08147 A31 2.13347 -0.00000 -0.00001 -0.00001 -0.00002 2.13345 A32 2.06591 -0.00000 0.00001 0.00000 0.00001 2.06592 A33 2.06819 -0.00000 -0.00000 -0.00000 -0.00000 2.06819 A34 2.09065 0.00000 0.00000 0.00000 0.00000 2.09065 A35 2.12237 0.00000 -0.00000 0.00000 -0.00000 2.12237 A36 2.05280 -0.00000 0.00000 -0.00001 -0.00001 2.05279 A37 2.07500 0.00000 -0.00000 0.00000 0.00000 2.07500 A38 2.15284 0.00000 0.00000 0.00000 0.00001 2.15285 A39 2.12597 0.00000 -0.00001 0.00001 0.00001 2.12598 A40 2.06512 -0.00000 -0.00001 0.00000 -0.00000 2.06512 A41 2.10838 0.00000 -0.00000 0.00001 0.00000 2.10839 A42 2.10873 -0.00000 0.00001 -0.00001 0.00000 2.10873 A43 2.23092 -0.00000 0.00000 -0.00001 -0.00001 2.23091 A44 2.04373 0.00000 -0.00000 0.00001 0.00001 2.04374 A45 2.00844 -0.00000 0.00000 -0.00000 -0.00000 2.00843 A46 1.96570 -0.00000 -0.00000 -0.00000 -0.00000 1.96570 A47 2.18988 -0.00000 -0.00000 -0.00000 -0.00001 2.18987 A48 2.12643 0.00000 0.00000 0.00001 0.00001 2.12644 A49 1.94549 0.00000 0.00001 0.00000 0.00001 1.94550 A50 2.10111 -0.00000 -0.00001 -0.00000 -0.00001 2.10110 A51 2.23654 0.00000 0.00000 -0.00000 0.00000 2.23655 A52 2.00006 -0.00000 -0.00001 -0.00001 -0.00001 2.00004 A53 2.09297 -0.00000 -0.00000 0.00000 0.00000 2.09297 A54 2.19010 0.00000 0.00001 0.00001 0.00001 2.19011 A55 2.12416 0.00000 0.00000 -0.00000 0.00000 2.12416 A56 2.08058 -0.00000 -0.00000 0.00000 -0.00000 2.08058 A57 2.07845 -0.00000 -0.00000 0.00000 -0.00000 2.07845 A58 2.10644 -0.00000 0.00000 -0.00000 -0.00000 2.10644 A59 2.10604 -0.00000 0.00001 -0.00000 0.00001 2.10605 A60 2.07068 0.00000 -0.00001 0.00000 -0.00001 2.07068 A61 2.09037 0.00000 -0.00000 -0.00000 -0.00000 2.09037 A62 2.10123 0.00000 -0.00000 0.00000 -0.00000 2.10123 A63 2.09158 -0.00000 0.00000 -0.00000 0.00000 2.09158 A64 2.09427 -0.00000 0.00000 0.00000 0.00000 2.09427 A65 2.09288 0.00000 -0.00000 0.00000 -0.00000 2.09288 A66 2.09603 0.00000 0.00000 -0.00000 -0.00000 2.09603 A67 2.09059 0.00000 -0.00000 -0.00000 -0.00000 2.09058 A68 2.09131 -0.00000 0.00000 0.00000 0.00000 2.09131 A69 2.10129 0.00000 -0.00000 0.00000 0.00000 2.10129 A70 2.10625 0.00000 0.00000 0.00000 0.00000 2.10625 A71 2.07558 -0.00000 -0.00000 0.00000 0.00000 2.07558 A72 2.10135 -0.00000 -0.00000 -0.00000 -0.00000 2.10135 A73 3.14039 0.00000 -0.00001 0.00001 0.00000 3.14039 A74 3.14138 0.00000 0.00000 0.00001 0.00001 3.14139 D1 -0.00437 -0.00000 0.00002 -0.00012 -0.00010 -0.00446 D2 3.08559 -0.00000 0.00002 -0.00005 -0.00003 3.08556 D3 -0.00213 0.00000 -0.00002 0.00012 0.00010 -0.00203 D4 3.13042 0.00000 0.00003 0.00004 0.00007 3.13048 D5 -2.88178 -0.00000 -0.00003 -0.00005 -0.00009 -2.88187 D6 -0.78728 -0.00000 -0.00003 -0.00007 -0.00010 -0.78738 D7 1.27465 0.00000 -0.00001 -0.00001 -0.00002 1.27462 D8 0.00287 0.00000 -0.00001 0.00001 -0.00000 0.00287 D9 3.13743 0.00000 -0.00000 0.00001 0.00000 3.13743 D10 -0.00577 -0.00000 0.00001 -0.00002 -0.00001 -0.00578 D11 3.13508 -0.00000 0.00000 -0.00000 0.00000 3.13508 D12 -0.00475 -0.00000 0.00001 -0.00002 -0.00001 -0.00476 D13 -3.10414 0.00000 -0.00001 -0.00001 -0.00001 -3.10416 D14 0.00115 -0.00000 0.00000 0.00001 0.00001 0.00115 D15 -3.13355 0.00000 -0.00001 0.00001 0.00000 -3.13355 D16 0.00700 0.00000 -0.00002 0.00003 0.00001 0.00701 D17 -3.13389 0.00000 -0.00000 0.00001 0.00000 -3.13388 D18 3.10175 0.00000 0.00000 0.00001 0.00001 3.10176 D19 -0.03914 -0.00000 0.00001 -0.00001 0.00001 -0.03913 D20 1.78393 -0.00000 0.00002 0.00001 0.00003 1.78395 D21 -0.33030 -0.00000 0.00002 0.00002 0.00004 -0.33026 D22 -2.40917 0.00000 0.00002 0.00003 0.00005 -2.40912 D23 -1.30631 0.00000 -0.00000 0.00003 0.00003 -1.30629 D24 2.86264 0.00000 -0.00000 0.00004 0.00004 2.86268 D25 0.78378 0.00000 0.00000 0.00005 0.00005 0.78382 D26 0.00990 0.00000 -0.00002 0.00008 0.00006 0.00996 D27 -3.08220 -0.00000 -0.00001 0.00002 0.00001 -3.08220 D28 -0.01180 0.00000 0.00000 0.00001 0.00001 -0.01179 D29 3.14094 -0.00000 -0.00001 -0.00002 -0.00003 3.14091 D30 1.14420 0.00000 0.00002 0.00005 0.00008 1.14427 D31 -0.96223 0.00000 0.00003 0.00005 0.00008 -0.96215 D32 -3.00893 -0.00000 -0.00000 0.00001 0.00001 -3.00892 D33 -3.04970 0.00000 0.00002 0.00004 0.00005 -3.04965 D34 1.12706 0.00000 0.00002 0.00003 0.00006 1.12711 D35 -0.91964 -0.00000 -0.00001 -0.00000 -0.00001 -0.91965 D36 -0.96277 0.00000 0.00001 0.00004 0.00005 -0.96272 D37 -3.06920 0.00000 0.00002 0.00004 0.00005 -3.06914 D38 1.16729 -0.00000 -0.00001 -0.00000 -0.00001 1.16728 D39 -0.05419 -0.00000 -0.00000 -0.00005 -0.00005 -0.05424 D40 -3.13059 -0.00000 -0.00000 -0.00005 -0.00006 -3.13065 D41 1.98545 0.00000 -0.00001 -0.00005 -0.00006 1.98538 D42 -1.09095 0.00000 -0.00001 -0.00006 -0.00007 -1.09102 D43 -2.18415 -0.00000 -0.00000 -0.00006 -0.00006 -2.18421 D44 1.02263 -0.00000 -0.00000 -0.00006 -0.00007 1.02257 D45 0.09698 -0.00000 0.00010 0.00003 0.00013 0.09711 D46 -3.02831 -0.00000 0.00007 0.00001 0.00008 -3.02822 D47 -1.96322 -0.00000 0.00013 0.00006 0.00019 -1.96303 D48 1.19467 -0.00000 0.00010 0.00004 0.00014 1.19482 D49 2.22094 0.00000 0.00011 0.00006 0.00017 2.22112 D50 -0.90434 0.00000 0.00008 0.00004 0.00012 -0.90422 D51 -3.10293 -0.00000 -0.00001 -0.00001 -0.00002 -3.10295 D52 -0.03611 0.00000 0.00002 0.00002 0.00005 -0.03607 D53 -0.02467 -0.00000 -0.00000 -0.00001 -0.00001 -0.02468 D54 3.04215 0.00000 0.00003 0.00003 0.00005 3.04220 D55 0.06358 0.00000 -0.00001 0.00002 0.00001 0.06359 D56 -3.12440 0.00000 0.00001 0.00002 0.00003 -3.12437 D57 -3.01366 -0.00000 -0.00002 0.00002 -0.00000 -3.01366 D58 0.08155 0.00000 0.00000 0.00002 0.00002 0.08158 D59 -3.14078 -0.00000 0.00000 -0.00001 -0.00001 -3.14079 D60 -0.06694 -0.00000 -0.00000 0.00000 0.00000 -0.06694 D61 0.07268 -0.00000 -0.00002 -0.00004 -0.00007 0.07262 D62 -3.13666 -0.00000 -0.00003 -0.00003 -0.00006 -3.13672 D63 -3.10949 0.00000 -0.00000 0.00001 0.00001 -3.10948 D64 0.10620 0.00000 -0.00001 0.00001 -0.00000 0.10620 D65 0.10072 -0.00000 0.00000 -0.00001 -0.00000 0.10072 D66 -2.96678 0.00000 -0.00001 -0.00001 -0.00001 -2.96679 D67 -0.04316 0.00000 -0.00000 0.00001 0.00001 -0.04314 D68 3.02077 0.00000 0.00001 0.00001 0.00002 3.02079 D69 3.04660 -0.00000 0.00002 -0.00002 -0.00000 3.04660 D70 -0.04746 -0.00000 -0.00000 -0.00002 -0.00002 -0.04748 D71 0.08401 -0.00000 -0.00002 -0.00012 -0.00015 0.08386 D72 -3.11368 -0.00000 -0.00003 -0.00005 -0.00008 -3.11376 D73 -3.07361 -0.00000 0.00001 -0.00011 -0.00010 -3.07371 D74 0.01189 -0.00000 0.00000 -0.00003 -0.00003 0.01186 D75 0.00837 -0.00000 0.00002 -0.00010 -0.00009 0.00828 D76 3.13809 -0.00000 0.00003 -0.00007 -0.00004 3.13805 D77 -3.12329 -0.00000 -0.00004 -0.00001 -0.00005 -3.12334 D78 0.00642 0.00000 -0.00003 0.00003 -0.00000 0.00642 D79 -3.06465 0.00000 -0.00035 0.00005 -0.00030 -3.06495 D80 0.07645 0.00000 -0.00034 0.00004 -0.00030 0.07615 D81 0.08940 -0.00000 -0.00036 0.00001 -0.00035 0.08905 D82 -3.05268 -0.00000 -0.00035 0.00000 -0.00035 -3.05303 D83 -3.13871 -0.00000 -0.00001 -0.00000 -0.00001 -3.13872 D84 0.00997 -0.00000 -0.00004 -0.00000 -0.00004 0.00993 D85 0.00337 0.00000 -0.00001 0.00000 -0.00001 0.00336 D86 -3.13113 -0.00000 -0.00004 0.00000 -0.00004 -3.13117 D87 3.13902 0.00000 0.00001 0.00000 0.00001 3.13903 D88 -0.00165 0.00000 0.00001 0.00000 0.00001 -0.00164 D89 -0.00305 -0.00000 0.00001 -0.00000 0.00001 -0.00304 D90 3.13946 0.00000 0.00001 -0.00000 0.00001 3.13948 D91 -0.00127 0.00000 0.00000 -0.00000 0.00000 -0.00127 D92 -3.14037 -0.00000 -0.00001 -0.00000 -0.00001 -3.14038 D93 3.13338 0.00000 0.00003 -0.00000 0.00003 3.13341 D94 -0.00573 0.00000 0.00002 -0.00000 0.00002 -0.00570 D95 -0.00120 -0.00000 0.00000 -0.00000 0.00000 -0.00119 D96 -3.14159 -0.00000 -0.00000 0.00000 0.00000 -3.14159 D97 3.13792 -0.00000 0.00002 -0.00000 0.00001 3.13794 D98 -0.00247 -0.00000 0.00001 -0.00000 0.00001 -0.00246 D99 0.00151 0.00000 -0.00001 0.00000 -0.00001 0.00151 D100 -3.14084 0.00000 -0.00000 0.00000 -0.00000 -3.14085 D101 -3.14129 0.00000 -0.00000 -0.00000 -0.00000 -3.14129 D102 -0.00045 0.00000 0.00000 -0.00000 0.00000 -0.00045 D103 0.00064 -0.00000 -0.00000 0.00000 -0.00000 0.00063 D104 3.14129 -0.00000 -0.00000 -0.00000 -0.00000 3.14128 D105 -3.14019 0.00000 -0.00001 0.00000 -0.00001 -3.14020 D106 0.00046 -0.00000 -0.00001 -0.00000 -0.00001 0.00046 Item Value Threshold Converged? Maximum Force 0.000009 0.000002 NO RMS Force 0.000002 0.000001 NO Maximum Displacement 0.001073 0.000006 NO RMS Displacement 0.000242 0.000004 NO Predicted change in Energy=-2.422617D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.191513 5.345236 7.724057 2 9 0 -0.334545 7.412816 1.483406 3 9 0 2.978594 10.160434 4.813168 4 8 0 2.744055 5.924511 5.047908 5 1 0 1.795215 5.746269 5.011920 6 7 0 5.128380 6.101801 1.595630 7 7 0 4.904446 8.157283 2.514089 8 7 0 4.749544 7.197720 3.451263 9 7 0 1.894282 7.714404 8.751799 10 7 0 -0.119370 9.172662 15.934064 11 6 0 5.129526 7.449390 1.423411 12 6 0 4.881132 5.982148 2.884729 13 6 0 4.434717 7.540248 4.813092 14 6 0 2.941237 7.315819 5.144026 15 6 0 2.030070 8.099009 4.136418 16 6 0 1.211748 7.396935 3.246389 17 6 0 0.445901 8.101793 2.329606 18 6 0 0.411103 9.499664 2.324811 19 6 0 1.257065 10.161060 3.182970 20 6 0 2.069738 9.491074 4.050059 21 6 0 2.590987 7.835663 6.478788 22 6 0 2.218975 7.113320 7.601220 23 6 0 1.743332 5.493103 9.349810 24 6 0 1.636336 6.832745 9.730823 25 6 0 1.262118 7.312357 11.070356 26 6 0 1.073357 6.430221 12.142032 27 6 0 0.717763 6.904587 13.394089 28 6 0 0.546004 8.280460 13.593588 29 6 0 0.735255 9.171533 12.529070 30 6 0 1.090309 8.686961 11.281188 31 6 0 0.179008 8.773434 14.884627 32 1 0 5.307307 7.924381 0.468252 33 1 0 4.788507 5.063665 3.445942 34 1 0 1.203573 6.314447 3.199856 35 1 0 -0.324562 10.005431 1.701369 36 1 0 2.608715 8.912575 6.610042 37 1 0 1.570016 4.611636 9.951725 38 1 0 1.209070 5.361932 12.009930 39 1 0 0.573955 6.217370 14.220685 40 1 0 0.602214 10.236390 12.686796 41 1 0 1.239023 9.367516 10.450328 42 1 0 4.694313 8.587390 4.956055 43 1 0 5.025078 6.918606 5.491609 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.042839 0.000000 3 F 5.681452 5.441839 0.000000 4 O 2.793320 4.939485 4.248901 0.000000 5 H 2.770121 4.445635 4.574357 0.966108 0.000000 6 N 6.837777 5.619156 5.607730 4.199364 4.786170 7 N 6.512402 5.391064 3.606562 4.009090 4.660415 8 N 5.313378 5.455886 3.710624 2.862224 3.642859 9 N 2.599531 7.608427 4.761471 4.200553 4.227301 10 N 9.348454 14.559014 11.586518 11.715720 11.605992 11 C 7.263437 5.464523 4.844247 4.599207 5.186101 12 C 5.573042 5.586932 4.979619 3.041342 3.755457 13 C 4.280626 5.817982 2.997611 2.350336 3.197634 14 C 3.331943 4.913278 2.864036 1.408494 1.947898 15 C 4.525536 3.619495 2.367945 2.463540 2.521318 16 C 5.021844 2.345077 3.635034 2.785942 2.486409 17 C 6.304433 1.341581 4.101295 4.172678 3.816274 18 C 7.041377 2.370419 3.636007 5.063561 4.819159 19 C 6.684820 3.602025 2.370908 4.861840 4.808850 20 C 5.540853 4.085026 1.362497 3.764409 3.876093 21 C 2.812917 5.804428 2.886016 2.392352 2.674046 22 C 1.772559 6.636099 4.199423 2.865027 2.958526 23 C 1.692869 8.359617 6.625026 4.437783 4.345581 24 C 2.558909 8.499456 6.087569 4.897104 4.844969 25 C 3.991373 9.719518 7.085917 6.355480 6.280244 26 C 4.684653 10.796018 8.441366 7.305722 7.199123 27 C 6.062408 11.967875 9.452201 8.644371 8.530145 28 C 6.765695 12.173113 9.303094 9.132939 9.034804 29 C 6.312637 11.235847 8.096026 8.399179 8.328475 30 C 5.003295 9.982494 6.897247 7.015682 6.960481 31 C 8.190023 13.479902 10.544939 10.557314 10.452091 32 H 8.307037 5.755235 5.413052 5.616315 6.141977 33 H 5.012577 5.967891 5.578723 2.736263 3.446452 34 H 4.731151 2.553121 4.532670 2.437301 1.989081 35 H 8.020026 2.601779 4.540722 6.104887 5.796003 36 H 3.760451 6.098725 2.218720 3.374478 3.638855 37 H 2.426300 9.120657 7.692725 5.210511 5.073439 38 H 4.397065 10.834971 8.828942 7.151393 7.033024 39 H 6.751540 12.825473 10.480048 9.430532 9.301332 40 H 7.146890 11.591636 8.224777 9.029529 8.971519 41 H 4.951619 9.311427 5.952512 6.580695 6.557368 42 H 4.943420 6.223209 2.332076 3.301949 4.059539 43 H 3.935531 6.710849 3.893306 2.527481 3.469365 6 7 8 9 10 6 N 0.000000 7 N 2.262459 0.000000 8 N 2.188134 1.350204 0.000000 9 N 8.016897 6.940192 6.042778 0.000000 10 N 15.574330 14.365426 13.543524 7.600411 0.000000 11 C 1.358549 1.319603 2.078439 8.015130 15.526739 12 C 1.318038 2.206611 1.347550 6.807679 14.334209 13 C 3.591986 2.426272 1.439104 4.690155 12.127675 14 C 4.341491 3.388041 2.479792 3.777700 11.368382 15 C 4.477049 3.301119 2.945725 4.633368 12.039821 16 C 4.443241 3.840627 3.549319 5.556634 12.880302 17 C 5.144346 4.462705 4.538371 6.594880 13.658243 18 C 5.859171 4.693394 5.038841 6.833239 13.623513 19 C 5.829607 4.214963 4.588112 6.115883 12.863200 20 C 5.183308 3.489093 3.577623 5.029284 12.088141 21 C 5.769738 4.601562 3.772566 2.380479 9.926522 22 C 6.749439 5.846411 4.861384 1.338118 8.896350 23 C 8.482710 7.988590 6.836365 2.305337 7.769248 24 C 8.883131 8.032198 7.018415 1.342515 6.858419 25 C 10.304555 9.337567 8.380087 2.436591 5.387477 26 C 11.303878 10.505107 9.467464 3.717085 4.829398 27 C 12.621476 11.724844 10.733172 4.857042 3.506626 28 C 13.026731 11.906573 11.032172 5.057785 2.591636 29 C 12.176326 10.895444 10.120130 4.211216 3.510608 30 C 10.807363 9.575501 8.770152 2.826667 4.832027 31 C 14.430223 13.256682 12.413480 6.455640 1.161779 32 H 2.150534 2.098092 3.120495 8.961584 16.437712 33 H 2.148696 3.232997 2.134418 6.599627 14.032972 34 H 4.245335 4.190797 3.662962 5.767238 13.117913 35 H 6.707017 5.605237 6.057385 7.738258 14.258514 36 H 6.276423 4.755804 4.183511 2.556003 9.718410 37 H 9.203633 8.888670 7.684610 3.342475 7.710082 38 H 11.151952 10.566021 9.442238 4.076648 5.628965 39 H 13.421928 12.631738 11.592113 5.821777 3.485702 40 H 12.672607 11.239032 10.570190 4.849128 3.492414 41 H 10.207726 8.825185 8.125189 2.459094 5.652836 42 H 4.202264 2.488442 2.049056 4.796869 12.001282 43 H 3.982021 3.227150 2.077700 4.589555 11.857107 11 12 13 14 15 11 C 0.000000 12 C 2.085653 0.000000 13 C 3.461352 2.519037 0.000000 14 C 4.318498 3.262865 1.546081 0.000000 15 C 4.170016 3.765153 2.559771 1.568084 0.000000 16 C 4.321456 3.949279 3.586450 2.568802 1.398110 17 C 4.814889 4.946952 4.732197 3.842580 2.402950 18 C 5.222994 5.715557 5.120578 4.372498 2.804427 19 C 5.044319 5.539505 4.429833 3.844161 2.399720 20 C 4.519962 4.644835 3.159282 2.586119 1.395305 21 C 5.670117 4.647316 2.502230 1.474620 2.422948 22 C 6.837366 5.532804 3.586842 2.569138 3.607231 23 C 8.838618 7.202931 5.658282 4.737709 5.835445 24 C 9.033035 7.623727 5.702243 4.793207 5.749419 25 C 10.394189 9.048270 7.019306 6.159613 7.020546 26 C 11.505653 10.019859 8.139058 7.296941 8.233469 27 C 12.769401 11.341569 9.373010 8.554326 9.426201 28 C 13.031215 11.779441 9.631568 8.835314 9.574625 29 C 12.066941 10.971499 8.711109 7.927730 8.559408 30 C 10.724860 9.601400 7.371315 6.555206 7.230254 31 C 14.403647 13.187069 11.003073 10.229069 10.927272 32 H 1.081458 3.129418 4.448214 5.275556 4.922013 33 H 3.146205 1.080347 2.850918 3.371660 4.159212 34 H 4.456114 3.705963 3.813845 2.793210 2.178281 35 H 6.029733 6.684788 6.197635 5.454479 3.886927 36 H 5.949499 5.256352 2.906302 2.193035 2.667496 37 H 9.667217 7.923649 6.571820 5.683909 6.796411 38 H 11.480498 9.855861 8.181952 7.345660 8.376027 39 H 13.639697 12.128932 10.254672 9.444382 10.361143 40 H 12.455029 11.510353 9.162558 8.419866 8.928389 41 H 10.015012 9.053395 6.732741 5.938337 6.488477 42 H 3.736847 3.333553 1.088271 2.173821 2.829931 43 H 4.104007 2.773715 1.093321 2.149647 3.492845 16 17 18 19 20 16 C 0.000000 17 C 1.387025 0.000000 18 C 2.431421 1.398312 0.000000 19 C 2.765224 2.372087 1.374603 0.000000 20 C 2.401551 2.743521 2.393246 1.364244 0.000000 21 C 3.541636 4.678454 4.977582 4.248439 2.985098 22 C 4.478783 5.648963 6.066591 5.452974 4.276298 23 C 6.415521 7.600780 8.196217 7.749593 6.646628 24 C 6.522766 7.603002 7.966346 7.354992 6.286941 25 C 7.824586 8.814200 9.055003 8.386059 7.394837 26 C 8.949087 9.973543 10.307177 9.706580 8.708709 27 C 10.171640 11.132386 11.373539 10.731376 9.789211 28 C 10.406169 11.265844 11.335342 10.602982 9.739933 29 C 9.462791 10.259490 10.214678 9.412812 8.589329 30 C 8.138606 8.993804 9.018786 8.232977 7.341328 31 C 11.764773 12.575806 12.582935 11.832856 11.021694 32 H 4.976932 5.208587 5.468194 5.364409 5.075995 33 H 4.275182 5.416148 6.332195 6.206744 5.230546 34 H 1.083519 2.127442 3.396958 3.847023 3.400595 35 H 3.398762 2.147587 1.088890 2.172764 3.393167 36 H 3.944976 4.863873 4.851533 3.889793 2.679303 37 H 7.269647 8.458223 9.132673 8.758429 7.673870 38 H 8.996716 10.089497 10.562155 10.047346 9.008335 39 H 11.055918 12.040150 12.341466 11.740975 10.788704 40 H 9.877009 10.576026 10.389900 9.526658 8.792175 41 H 7.468646 8.256951 8.168656 7.310577 6.455138 42 H 4.058127 5.018271 5.108970 4.175517 2.919908 43 H 4.450989 5.689205 6.162730 5.480989 4.174888 21 22 23 24 25 21 C 0.000000 22 C 1.385650 0.000000 23 C 3.801167 2.430824 0.000000 24 C 3.534535 2.225624 1.396875 0.000000 25 C 4.808558 3.604177 2.549810 1.471194 0.000000 26 C 6.029162 4.732657 3.020523 2.508565 1.400816 27 C 7.224767 5.987866 4.404574 3.777361 2.421227 28 C 7.416210 6.330049 5.216570 4.266808 2.795844 29 C 6.467936 5.542686 4.965356 3.756602 2.421150 30 C 5.102919 4.158413 3.789114 2.477881 1.401251 31 C 8.795179 7.743737 6.621320 5.696645 4.225700 32 H 6.596424 7.815040 9.873960 10.023119 11.364098 33 H 4.659531 5.298106 6.656813 7.250211 8.696190 34 H 3.871746 4.587074 6.227992 6.565779 7.933727 35 H 6.002670 7.045716 9.117891 8.853428 9.876644 36 H 1.085026 2.090849 4.466319 3.874337 4.926299 37 H 4.847475 3.493486 1.081353 2.233052 2.939393 38 H 6.214706 4.850154 2.716410 2.745938 2.165589 39 H 8.162368 6.879399 5.061366 4.654696 3.405458 40 H 6.946802 6.183086 5.910701 4.625146 3.405630 41 H 4.466264 3.762861 4.059131 2.664697 2.146775 42 H 2.703292 3.911148 6.130904 5.935353 7.126734 43 H 2.782142 3.516047 5.261903 5.427880 6.740721 26 27 28 29 30 26 C 0.000000 27 C 1.385322 0.000000 28 C 2.410083 1.400831 0.000000 29 C 2.789069 2.426439 1.401080 0.000000 30 C 2.415412 2.789265 2.410125 1.384949 0.000000 31 C 3.716495 2.450418 1.429857 2.452864 3.717892 32 H 12.507437 13.754314 13.966790 12.958487 11.631173 33 H 9.554674 10.905301 11.459552 10.761350 9.391274 34 H 8.943874 10.222851 10.598456 9.768137 8.423158 35 H 11.124016 12.141720 12.048165 10.911357 9.773083 36 H 6.254784 7.323320 7.309190 6.213840 4.916916 37 H 2.889873 4.223013 5.269918 5.303979 4.313452 38 H 1.084947 2.130039 3.386065 3.873896 3.406023 39 H 2.148373 1.084532 2.156473 3.408029 3.873777 40 H 3.873714 3.408009 2.156639 1.084664 2.148185 41 H 3.393672 3.873430 3.397358 2.147873 1.084250 42 H 8.330844 9.478671 9.586952 8.565391 7.280527 43 H 7.751306 9.000131 9.357286 8.544245 7.220022 31 32 33 34 35 31 C 0.000000 32 H 15.324889 0.000000 33 H 12.878408 4.161669 0.000000 34 H 11.984583 5.185960 3.804834 0.000000 35 H 13.250271 6.129379 7.321752 4.266617 0.000000 36 H 8.625056 6.780893 5.438486 4.511548 5.821813 37 H 6.602196 10.718110 7.272429 6.972918 10.037470 38 H 4.578565 12.512874 9.286723 8.861418 11.409669 39 H 2.670256 14.644040 11.627062 11.039227 13.110683 40 H 2.673912 13.295717 11.387516 10.283254 11.026870 41 H 4.597779 10.875450 8.954519 7.867137 8.910444 42 H 10.908673 4.577741 3.834834 4.520594 6.147595 43 H 10.730963 5.130824 2.771557 4.496781 7.246589 36 37 38 39 40 36 H 0.000000 37 H 5.544711 0.000000 38 H 6.612478 2.220233 0.000000 39 H 8.326240 4.668462 2.454095 0.000000 40 H 6.534942 6.328911 4.958504 4.301876 0.000000 41 H 4.102539 4.793387 4.298600 4.957956 2.482389 42 H 2.681630 7.108063 8.503391 10.412863 8.901058 43 H 3.326502 6.095260 7.711917 9.823492 9.074146 41 42 43 41 H 0.000000 42 H 6.537176 0.000000 43 H 6.702259 1.783554 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): 0.3176994 0.0584351 0.0553680 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 2805.3643927280 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 : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.92D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-102033.chk" B after Tr= 0.000149 -0.000089 0.000030 Rot= 1.000000 0.000002 -0.000001 -0.000006 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36834048. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 369. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 1908 42. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 369. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2491 1705. Error on total polarization charges = 0.00580 SCF Done: E(RPBE1PBE) = -1753.08832304 A.U. after 6 cycles NFock= 6 Conv=0.97D-08 -V/T= 2.0069 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 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 0.000003429 0.000004181 0.000003451 2 9 -0.000002195 -0.000001906 -0.000002089 3 9 -0.000004508 -0.000003889 -0.000003572 4 8 0.000009161 0.000007428 -0.000000274 5 1 -0.000008706 -0.000000545 -0.000001617 6 7 0.000002022 0.000002641 -0.000003588 7 7 0.000001454 0.000000180 0.000001190 8 7 0.000002600 -0.000000122 -0.000004414 9 7 0.000001425 0.000000638 0.000004006 10 7 0.000001972 -0.000000439 -0.000001499 11 6 -0.000003941 -0.000001685 -0.000000129 12 6 -0.000002901 0.000002917 0.000004740 13 6 -0.000002166 0.000001036 0.000000209 14 6 -0.000007599 -0.000005925 0.000002869 15 6 0.000000765 -0.000000628 -0.000002858 16 6 0.000000752 0.000000325 0.000000174 17 6 0.000001081 0.000005974 0.000004349 18 6 0.000000262 -0.000002950 -0.000000574 19 6 -0.000005392 -0.000004868 -0.000001907 20 6 0.000007671 0.000003808 0.000007297 21 6 0.000002228 -0.000000521 -0.000002121 22 6 -0.000001034 -0.000004754 -0.000002828 23 6 -0.000002545 -0.000000739 -0.000003632 24 6 0.000001358 0.000001614 0.000003021 25 6 0.000001140 0.000001970 -0.000001068 26 6 0.000000968 0.000001504 -0.000001283 27 6 0.000000817 0.000003186 0.000000139 28 6 0.000002267 -0.000001776 -0.000003118 29 6 -0.000000132 -0.000001483 0.000003119 30 6 0.000001226 -0.000004400 -0.000002033 31 6 -0.000001394 0.000000914 0.000005124 32 1 -0.000000503 0.000000410 -0.000001711 33 1 -0.000000274 -0.000001286 0.000000222 34 1 -0.000001102 -0.000000990 -0.000000377 35 1 -0.000001260 0.000000143 0.000000168 36 1 -0.000001223 0.000000934 0.000000878 37 1 0.000000521 -0.000001229 0.000000578 38 1 0.000001228 -0.000001500 -0.000000480 39 1 0.000001018 -0.000000461 0.000001296 40 1 0.000000228 0.000000475 0.000000630 41 1 0.000000463 0.000000465 -0.000000799 42 1 -0.000000710 0.000002055 -0.000001327 43 1 0.000001529 -0.000000704 -0.000000160 ------------------------------------------------------------------- Cartesian Forces: Max 0.000009161 RMS 0.000002832 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000008706 RMS 0.000001492 Search for a local minimum. Step number 20 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 DE= -2.20D-09 DEPred=-2.42D-09 R= 9.07D-01 Trust test= 9.07D-01 RLast= 8.62D-04 DXMaxT set to 9.62D-02 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00055 0.00302 0.00381 0.00720 0.01089 Eigenvalues --- 0.01276 0.01498 0.01543 0.01728 0.01796 Eigenvalues --- 0.01820 0.01877 0.02030 0.02042 0.02071 Eigenvalues --- 0.02075 0.02091 0.02137 0.02143 0.02178 Eigenvalues --- 0.02181 0.02190 0.02208 0.02215 0.02235 Eigenvalues --- 0.02293 0.02307 0.02396 0.02469 0.02514 Eigenvalues --- 0.02519 0.02602 0.03550 0.04154 0.04723 Eigenvalues --- 0.05547 0.06187 0.06413 0.07271 0.07733 Eigenvalues --- 0.08166 0.08300 0.09466 0.12743 0.13425 Eigenvalues --- 0.15656 0.15804 0.15925 0.15983 0.15988 Eigenvalues --- 0.16002 0.16005 0.16012 0.16086 0.16129 Eigenvalues --- 0.16389 0.17412 0.19522 0.22004 0.22204 Eigenvalues --- 0.22529 0.22978 0.23550 0.23598 0.23838 Eigenvalues --- 0.23921 0.24156 0.24560 0.24867 0.25014 Eigenvalues --- 0.25025 0.25065 0.25396 0.25871 0.26301 Eigenvalues --- 0.27559 0.28294 0.31719 0.33237 0.34239 Eigenvalues --- 0.34376 0.34697 0.34954 0.35191 0.35327 Eigenvalues --- 0.35371 0.35433 0.35469 0.35538 0.35704 Eigenvalues --- 0.35835 0.35891 0.36557 0.36667 0.39618 Eigenvalues --- 0.40261 0.41041 0.41712 0.41990 0.42462 Eigenvalues --- 0.43606 0.44377 0.44694 0.45534 0.46153 Eigenvalues --- 0.46588 0.46700 0.46778 0.47959 0.48945 Eigenvalues --- 0.49330 0.50697 0.51712 0.52367 0.52502 Eigenvalues --- 0.53924 0.54497 0.55619 0.57019 0.60215 Eigenvalues --- 0.64113 0.66107 1.27173 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 20 19 18 17 16 15 14 13 12 11 RFO step: Lambda=-1.37938588D-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. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.15568 -0.15568 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00012975 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34965 -0.00000 0.00000 -0.00001 -0.00001 3.34964 R2 3.19906 -0.00000 -0.00000 -0.00001 -0.00001 3.19905 R3 2.53522 0.00000 0.00000 0.00001 0.00001 2.53523 R4 2.57475 -0.00001 -0.00000 -0.00001 -0.00001 2.57473 R5 1.82568 0.00001 -0.00000 0.00001 0.00001 1.82568 R6 2.66167 -0.00001 0.00000 -0.00000 0.00000 2.66167 R7 2.56729 -0.00000 0.00000 -0.00000 0.00000 2.56729 R8 2.49073 0.00000 0.00000 0.00000 0.00001 2.49074 R9 2.55152 -0.00000 0.00000 -0.00000 0.00000 2.55152 R10 2.49369 0.00000 -0.00000 0.00000 -0.00000 2.49369 R11 2.54650 -0.00000 -0.00000 -0.00000 -0.00001 2.54650 R12 2.71951 0.00000 0.00000 0.00000 0.00000 2.71952 R13 2.52868 0.00000 0.00000 0.00000 0.00001 2.52868 R14 2.53699 -0.00000 0.00000 0.00000 0.00000 2.53699 R15 2.19544 -0.00000 0.00000 -0.00000 -0.00000 2.19544 R16 2.04366 0.00000 0.00000 0.00000 0.00000 2.04366 R17 2.04156 0.00000 -0.00000 0.00000 0.00000 2.04156 R18 2.92167 0.00000 0.00000 0.00001 0.00001 2.92168 R19 2.05653 0.00000 0.00000 0.00000 0.00000 2.05654 R20 2.06608 0.00000 0.00000 0.00000 0.00000 2.06608 R21 2.96325 -0.00000 -0.00001 -0.00002 -0.00002 2.96323 R22 2.78663 0.00000 -0.00000 -0.00000 -0.00000 2.78663 R23 2.64204 0.00000 -0.00000 -0.00000 -0.00000 2.64204 R24 2.63674 -0.00000 0.00000 -0.00000 -0.00000 2.63674 R25 2.62110 -0.00000 0.00000 0.00000 0.00000 2.62110 R26 2.04755 0.00000 -0.00000 0.00000 0.00000 2.04756 R27 2.64243 -0.00000 -0.00000 -0.00001 -0.00001 2.64242 R28 2.59762 -0.00000 0.00000 -0.00000 -0.00000 2.59762 R29 2.05770 0.00000 -0.00000 0.00000 0.00000 2.05770 R30 2.57805 0.00000 -0.00000 0.00000 0.00000 2.57805 R31 2.61850 0.00000 -0.00000 0.00000 -0.00000 2.61850 R32 2.05040 0.00000 0.00000 0.00000 0.00000 2.05040 R33 2.63971 0.00000 0.00000 0.00000 0.00000 2.63972 R34 2.04346 0.00000 0.00000 0.00000 0.00000 2.04346 R35 2.78015 -0.00000 -0.00000 -0.00000 -0.00001 2.78015 R36 2.64716 -0.00000 -0.00000 -0.00000 -0.00000 2.64716 R37 2.64798 -0.00000 -0.00000 -0.00001 -0.00001 2.64797 R38 2.61788 0.00000 0.00000 0.00000 0.00001 2.61788 R39 2.05025 0.00000 -0.00000 0.00000 0.00000 2.05026 R40 2.64719 -0.00000 -0.00000 -0.00000 -0.00000 2.64718 R41 2.04947 0.00000 -0.00000 0.00000 0.00000 2.04947 R42 2.64766 -0.00000 -0.00000 -0.00000 -0.00000 2.64765 R43 2.70204 0.00000 0.00000 0.00001 0.00001 2.70204 R44 2.61717 0.00000 0.00000 0.00000 0.00001 2.61718 R45 2.04972 0.00000 -0.00000 0.00000 0.00000 2.04972 R46 2.04894 0.00000 0.00000 0.00000 0.00000 2.04894 A1 1.55432 0.00000 -0.00000 0.00000 0.00000 1.55433 A2 1.89893 -0.00000 -0.00000 -0.00001 -0.00001 1.89892 A3 1.78666 -0.00000 -0.00000 -0.00000 -0.00000 1.78666 A4 1.78443 -0.00000 0.00000 -0.00000 -0.00000 1.78443 A5 1.91565 0.00000 -0.00000 0.00000 0.00000 1.91566 A6 2.10921 0.00000 0.00000 0.00000 0.00000 2.10921 A7 2.25739 -0.00000 0.00000 -0.00001 -0.00001 2.25739 A8 1.95915 0.00000 0.00000 0.00000 0.00000 1.95915 A9 2.01219 -0.00000 -0.00000 0.00000 0.00000 2.01219 A10 2.15049 -0.00000 -0.00000 -0.00000 -0.00000 2.15049 A11 2.12048 0.00000 0.00000 0.00000 0.00000 2.12049 A12 1.92582 -0.00000 0.00000 -0.00000 -0.00000 1.92582 A13 2.21596 -0.00000 0.00000 0.00000 0.00000 2.21597 A14 2.14140 0.00000 -0.00000 -0.00000 -0.00000 2.14140 A15 1.95986 0.00000 0.00000 0.00000 0.00001 1.95987 A16 1.87669 -0.00000 -0.00000 -0.00001 -0.00001 1.87668 A17 1.91115 -0.00000 0.00000 -0.00000 -0.00000 1.91115 A18 1.91982 -0.00000 -0.00000 -0.00000 -0.00000 1.91982 A19 1.88202 0.00000 0.00000 0.00000 0.00001 1.88203 A20 1.91427 0.00000 -0.00000 0.00000 0.00000 1.91427 A21 1.83798 0.00000 -0.00000 0.00000 -0.00000 1.83798 A22 1.94783 -0.00000 0.00000 -0.00000 -0.00000 1.94783 A23 1.95708 0.00000 -0.00001 0.00000 -0.00000 1.95707 A24 1.92971 -0.00000 -0.00000 -0.00002 -0.00002 1.92969 A25 1.95197 -0.00000 -0.00000 -0.00002 -0.00002 1.95195 A26 1.84164 0.00000 0.00001 0.00004 0.00005 1.84169 A27 2.09250 0.00000 0.00000 0.00001 0.00001 2.09251 A28 2.11946 -0.00000 -0.00000 -0.00001 -0.00001 2.11945 A29 2.06944 0.00000 -0.00000 0.00000 -0.00000 2.06944 A30 2.08147 -0.00000 0.00000 0.00000 0.00001 2.08147 A31 2.13345 0.00000 -0.00000 -0.00000 -0.00000 2.13345 A32 2.06592 -0.00000 0.00000 -0.00000 0.00000 2.06592 A33 2.06819 -0.00000 -0.00000 -0.00000 -0.00000 2.06819 A34 2.09065 -0.00000 0.00000 0.00000 0.00000 2.09065 A35 2.12237 0.00000 -0.00000 0.00000 0.00000 2.12237 A36 2.05279 -0.00000 -0.00000 -0.00001 -0.00001 2.05278 A37 2.07500 0.00000 0.00000 0.00000 0.00000 2.07500 A38 2.15285 0.00000 0.00000 0.00000 0.00000 2.15285 A39 2.12598 0.00000 0.00000 0.00001 0.00002 2.12599 A40 2.06512 0.00000 -0.00000 0.00000 0.00000 2.06512 A41 2.10839 0.00000 0.00000 0.00001 0.00001 2.10840 A42 2.10873 -0.00000 0.00000 -0.00001 -0.00001 2.10872 A43 2.23091 0.00000 -0.00000 0.00001 0.00000 2.23092 A44 2.04374 -0.00000 0.00000 0.00000 0.00001 2.04374 A45 2.00843 -0.00000 -0.00000 -0.00001 -0.00001 2.00842 A46 1.96570 -0.00000 -0.00000 -0.00000 -0.00000 1.96570 A47 2.18987 0.00000 -0.00000 0.00000 0.00000 2.18987 A48 2.12644 -0.00000 0.00000 -0.00000 0.00000 2.12644 A49 1.94550 -0.00000 0.00000 0.00000 0.00000 1.94550 A50 2.10110 -0.00000 -0.00000 -0.00000 -0.00000 2.10110 A51 2.23655 0.00000 0.00000 0.00000 0.00000 2.23655 A52 2.00004 -0.00000 -0.00000 -0.00000 -0.00001 2.00004 A53 2.09297 -0.00000 0.00000 -0.00000 -0.00000 2.09297 A54 2.19011 0.00000 0.00000 0.00000 0.00001 2.19012 A55 2.12416 0.00000 0.00000 -0.00000 0.00000 2.12416 A56 2.08058 -0.00000 -0.00000 0.00000 -0.00000 2.08058 A57 2.07845 -0.00000 -0.00000 0.00000 0.00000 2.07845 A58 2.10644 0.00000 -0.00000 -0.00000 -0.00000 2.10644 A59 2.10605 -0.00000 0.00000 -0.00000 -0.00000 2.10605 A60 2.07068 0.00000 -0.00000 0.00000 0.00000 2.07068 A61 2.09037 0.00000 -0.00000 0.00000 0.00000 2.09037 A62 2.10123 0.00000 -0.00000 0.00000 0.00000 2.10123 A63 2.09158 -0.00000 0.00000 -0.00000 -0.00000 2.09158 A64 2.09427 -0.00000 0.00000 -0.00000 0.00000 2.09427 A65 2.09288 0.00000 -0.00000 0.00000 0.00000 2.09288 A66 2.09603 0.00000 -0.00000 -0.00000 -0.00000 2.09603 A67 2.09058 0.00000 -0.00000 -0.00000 -0.00000 2.09058 A68 2.09131 -0.00000 0.00000 -0.00000 -0.00000 2.09131 A69 2.10129 0.00000 0.00000 0.00000 0.00000 2.10130 A70 2.10625 -0.00000 0.00000 0.00000 0.00000 2.10625 A71 2.07558 -0.00000 0.00000 0.00000 0.00000 2.07558 A72 2.10135 0.00000 -0.00000 -0.00000 -0.00000 2.10135 A73 3.14039 0.00000 0.00000 0.00001 0.00001 3.14040 A74 3.14139 0.00000 0.00000 0.00001 0.00001 3.14141 D1 -0.00446 0.00000 -0.00001 0.00008 0.00006 -0.00440 D2 3.08556 0.00000 -0.00001 0.00007 0.00006 3.08563 D3 -0.00203 -0.00000 0.00002 -0.00008 -0.00006 -0.00209 D4 3.13048 -0.00000 0.00001 -0.00003 -0.00002 3.13046 D5 -2.88187 0.00000 -0.00001 0.00003 0.00001 -2.88186 D6 -0.78738 -0.00000 -0.00002 0.00001 -0.00001 -0.78739 D7 1.27462 0.00000 -0.00000 0.00005 0.00005 1.27467 D8 0.00287 0.00000 -0.00000 0.00001 0.00001 0.00288 D9 3.13743 -0.00000 0.00000 -0.00000 0.00000 3.13743 D10 -0.00578 -0.00000 -0.00000 -0.00001 -0.00001 -0.00579 D11 3.13508 -0.00000 0.00000 -0.00001 -0.00001 3.13507 D12 -0.00476 0.00000 -0.00000 0.00000 -0.00000 -0.00476 D13 -3.10416 0.00000 -0.00000 0.00001 0.00001 -3.10415 D14 0.00115 -0.00000 0.00000 -0.00001 -0.00001 0.00115 D15 -3.13355 0.00000 0.00000 0.00000 0.00000 -3.13354 D16 0.00701 0.00000 0.00000 0.00001 0.00001 0.00702 D17 -3.13388 -0.00000 0.00000 0.00000 0.00000 -3.13388 D18 3.10176 -0.00000 0.00000 -0.00001 -0.00000 3.10175 D19 -0.03913 -0.00000 0.00000 -0.00001 -0.00001 -0.03915 D20 1.78395 0.00000 0.00000 0.00003 0.00003 1.78399 D21 -0.33026 0.00000 0.00001 0.00003 0.00003 -0.33023 D22 -2.40912 0.00000 0.00001 0.00003 0.00004 -2.40908 D23 -1.30629 0.00000 0.00000 0.00004 0.00005 -1.30624 D24 2.86268 0.00000 0.00001 0.00004 0.00005 2.86273 D25 0.78382 0.00000 0.00001 0.00005 0.00006 0.78388 D26 0.00996 -0.00000 0.00001 -0.00005 -0.00004 0.00992 D27 -3.08220 -0.00000 0.00000 -0.00005 -0.00005 -3.08224 D28 -0.01179 -0.00000 0.00000 -0.00001 -0.00000 -0.01180 D29 3.14091 0.00000 -0.00001 0.00001 0.00001 3.14092 D30 1.14427 -0.00000 0.00001 -0.00009 -0.00008 1.14419 D31 -0.96215 0.00000 0.00001 -0.00008 -0.00006 -0.96222 D32 -3.00892 -0.00000 0.00000 -0.00010 -0.00010 -3.00902 D33 -3.04965 -0.00000 0.00001 -0.00010 -0.00009 -3.04974 D34 1.12711 0.00000 0.00001 -0.00008 -0.00007 1.12704 D35 -0.91965 -0.00000 -0.00000 -0.00010 -0.00011 -0.91976 D36 -0.96272 -0.00000 0.00001 -0.00009 -0.00008 -0.96280 D37 -3.06914 0.00000 0.00001 -0.00008 -0.00007 -3.06921 D38 1.16728 0.00000 -0.00000 -0.00010 -0.00010 1.16717 D39 -0.05424 0.00000 -0.00001 -0.00004 -0.00005 -0.05429 D40 -3.13065 0.00000 -0.00001 -0.00005 -0.00005 -3.13071 D41 1.98538 0.00000 -0.00001 -0.00005 -0.00006 1.98532 D42 -1.09102 0.00000 -0.00001 -0.00006 -0.00007 -1.09109 D43 -2.18421 -0.00000 -0.00001 -0.00006 -0.00007 -2.18428 D44 1.02257 -0.00000 -0.00001 -0.00007 -0.00008 1.02249 D45 0.09711 0.00000 0.00002 0.00006 0.00008 0.09720 D46 -3.02822 0.00000 0.00001 0.00004 0.00006 -3.02817 D47 -1.96303 -0.00000 0.00003 0.00007 0.00010 -1.96293 D48 1.19482 -0.00000 0.00002 0.00005 0.00008 1.19489 D49 2.22112 0.00000 0.00003 0.00008 0.00011 2.22122 D50 -0.90422 0.00000 0.00002 0.00006 0.00008 -0.90414 D51 -3.10295 -0.00000 -0.00000 -0.00001 -0.00002 -3.10297 D52 -0.03607 -0.00000 0.00001 0.00001 0.00002 -0.03605 D53 -0.02468 -0.00000 -0.00000 -0.00001 -0.00001 -0.02469 D54 3.04220 -0.00000 0.00001 0.00002 0.00002 3.04222 D55 0.06359 0.00000 0.00000 0.00003 0.00003 0.06362 D56 -3.12437 0.00000 0.00000 0.00002 0.00002 -3.12434 D57 -3.01366 -0.00000 -0.00000 0.00002 0.00002 -3.01363 D58 0.08158 0.00000 0.00000 0.00001 0.00002 0.08159 D59 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-3.12334 0.00000 -0.00001 0.00001 0.00000 -3.12334 D78 0.00642 -0.00000 -0.00000 -0.00001 -0.00001 0.00641 D79 -3.06495 -0.00000 -0.00005 0.00002 -0.00002 -3.06497 D80 0.07615 -0.00000 -0.00005 0.00002 -0.00002 0.07613 D81 0.08905 0.00000 -0.00005 0.00005 -0.00001 0.08904 D82 -3.05303 0.00000 -0.00005 0.00005 -0.00001 -3.05304 D83 -3.13872 0.00000 -0.00000 0.00000 -0.00000 -3.13872 D84 0.00993 0.00000 -0.00001 0.00000 -0.00000 0.00993 D85 0.00336 -0.00000 -0.00000 -0.00000 -0.00000 0.00336 D86 -3.13117 -0.00000 -0.00001 0.00000 -0.00000 -3.13117 D87 3.13903 -0.00000 0.00000 -0.00000 -0.00000 3.13903 D88 -0.00164 -0.00000 0.00000 -0.00000 0.00000 -0.00164 D89 -0.00304 -0.00000 0.00000 -0.00000 -0.00000 -0.00304 D90 3.13948 0.00000 0.00000 -0.00000 0.00000 3.13948 D91 -0.00127 0.00000 0.00000 0.00000 0.00000 -0.00126 D92 -3.14038 0.00000 -0.00000 0.00000 0.00000 -3.14038 D93 3.13341 0.00000 0.00000 -0.00000 0.00000 3.13341 D94 -0.00570 0.00000 0.00000 -0.00000 0.00000 -0.00570 D95 -0.00119 -0.00000 0.00000 -0.00000 -0.00000 -0.00119 D96 -3.14159 -0.00000 0.00000 -0.00000 -0.00000 -3.14159 D97 3.13794 0.00000 0.00000 -0.00000 0.00000 3.13794 D98 -0.00246 -0.00000 0.00000 -0.00000 0.00000 -0.00246 D99 0.00151 -0.00000 -0.00000 -0.00000 -0.00000 0.00150 D100 -3.14085 -0.00000 -0.00000 0.00000 -0.00000 -3.14085 D101 -3.14129 0.00000 -0.00000 -0.00000 -0.00000 -3.14129 D102 -0.00045 0.00000 0.00000 0.00000 0.00000 -0.00045 D103 0.00063 0.00000 -0.00000 0.00000 0.00000 0.00063 D104 3.14128 0.00000 -0.00000 0.00000 0.00000 3.14129 D105 -3.14020 0.00000 -0.00000 0.00000 0.00000 -3.14020 D106 0.00046 0.00000 -0.00000 0.00000 -0.00000 0.00045 Item Value Threshold Converged? Maximum Force 0.000009 0.000002 NO RMS Force 0.000001 0.000001 NO Maximum Displacement 0.000579 0.000006 NO RMS Displacement 0.000130 0.000004 NO Predicted change in Energy=-1.358484D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.191531 5.345264 7.724057 2 9 0 -0.334352 7.412831 1.483099 3 9 0 2.978392 10.160486 4.813220 4 8 0 2.743954 5.924571 5.047878 5 1 0 1.795113 5.746325 5.011837 6 7 0 5.128469 6.101669 1.595810 7 7 0 4.904484 8.157216 2.514114 8 7 0 4.749524 7.197718 3.451344 9 7 0 1.894254 7.714414 8.751817 10 7 0 -0.119222 9.172612 15.934142 11 6 0 5.129622 7.449246 1.423497 12 6 0 4.881136 5.982107 2.884905 13 6 0 4.434605 7.540335 4.813133 14 6 0 2.941110 7.315881 5.144006 15 6 0 2.030004 8.099046 4.136342 16 6 0 1.211789 7.396970 3.246219 17 6 0 0.445980 8.101821 2.329399 18 6 0 0.411113 9.499686 2.324648 19 6 0 1.256970 10.161084 3.182907 20 6 0 2.069618 9.491115 4.050035 21 6 0 2.590837 7.835706 6.478768 22 6 0 2.218915 7.113346 7.601218 23 6 0 1.743327 5.493107 9.349801 24 6 0 1.636341 6.832744 9.730841 25 6 0 1.262152 7.312342 11.070383 26 6 0 1.073398 6.430195 12.142050 27 6 0 0.717830 6.904550 13.394122 28 6 0 0.546091 8.280420 13.593641 29 6 0 0.735333 9.171504 12.529132 30 6 0 1.090362 8.686942 11.281236 31 6 0 0.179122 8.773384 14.884695 32 1 0 5.307465 7.924168 0.468314 33 1 0 4.788471 5.063665 3.446180 34 1 0 1.203651 6.314481 3.199664 35 1 0 -0.324520 10.005441 1.701160 36 1 0 2.608489 8.912620 6.610024 37 1 0 1.570030 4.611627 9.951706 38 1 0 1.209093 5.361904 12.009931 39 1 0 0.574028 6.217324 14.220713 40 1 0 0.602306 10.236360 12.686874 41 1 0 1.239069 9.367507 10.450381 42 1 0 4.694157 8.587499 4.956024 43 1 0 5.024957 6.918766 5.491728 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.043045 0.000000 3 F 5.681415 5.441837 0.000000 4 O 2.793332 4.939487 4.248882 0.000000 5 H 2.770223 4.445656 4.574321 0.966110 0.000000 6 N 6.837628 5.619098 5.607901 4.199291 4.786102 7 N 6.512350 5.390965 3.606772 4.009059 4.660386 8 N 5.313284 5.455828 3.710742 2.862190 3.642831 9 N 2.599527 7.608673 4.761425 4.200559 4.227370 10 N 9.348458 14.559387 11.586458 11.715729 11.606070 11 C 7.263345 5.464421 4.844464 4.599150 5.186046 12 C 5.572875 5.586890 4.979727 3.041268 3.755392 13 C 4.280560 5.817932 2.997624 2.350340 3.197635 14 C 3.331946 4.913277 2.864015 1.408494 1.947892 15 C 4.525605 3.619498 2.367939 2.463527 2.521301 16 C 5.021995 2.345078 3.635024 2.785941 2.486424 17 C 6.304593 1.341584 4.101290 4.172677 3.816281 18 C 7.041501 2.370419 3.636011 5.063554 4.819145 19 C 6.684876 3.602020 2.370910 4.861819 4.808813 20 C 5.540883 4.085033 1.362490 3.764394 3.876063 21 C 2.812915 5.804504 2.885975 2.392348 2.674056 22 C 1.772555 6.636282 4.199381 2.865030 2.958588 23 C 1.692864 8.359850 6.624981 4.437788 4.345657 24 C 2.558909 8.499728 6.087525 4.897114 4.845050 25 C 3.991371 9.719822 7.085865 6.355487 6.280321 26 C 4.684652 10.796322 8.441317 7.305731 7.199201 27 C 6.062409 11.968204 9.452150 8.644382 8.530224 28 C 6.765695 12.173459 9.303038 9.132946 9.034880 29 C 6.312636 11.236192 8.095968 8.399184 8.328548 30 C 5.003290 9.982818 6.897189 7.015683 6.960550 31 C 8.190027 13.480265 10.544884 10.557323 10.452169 32 H 8.306961 5.755116 5.413309 5.616261 6.141923 33 H 5.012348 5.967880 5.578778 2.736173 3.446375 34 H 4.731323 2.553120 4.532661 2.437305 1.989120 35 H 8.020166 2.601783 4.540726 6.104881 5.795990 36 H 3.760446 6.098774 2.218671 3.374476 3.638846 37 H 2.426295 9.120894 7.692682 5.210513 5.073510 38 H 4.397064 10.835253 8.828898 7.151403 7.033101 39 H 6.751543 12.825802 10.480000 9.430545 9.301413 40 H 7.146888 11.591990 8.224717 9.029532 8.971588 41 H 4.951612 9.311743 5.952449 6.580694 6.557431 42 H 4.943403 6.223099 2.332066 3.301956 4.059537 43 H 3.935417 6.710842 3.893269 2.527529 3.469410 6 7 8 9 10 6 N 0.000000 7 N 2.262460 0.000000 8 N 2.188134 1.350204 0.000000 9 N 8.016828 6.940209 6.042728 0.000000 10 N 15.574232 14.365438 13.543454 7.600409 0.000000 11 C 1.358550 1.319603 2.078438 8.015123 15.526724 12 C 1.318041 2.206611 1.347548 6.807571 14.334068 13 C 3.591987 2.426277 1.439107 4.690088 12.127593 14 C 4.341490 3.388069 2.479803 3.777703 11.368383 15 C 4.477087 3.301158 2.945744 4.633463 12.039925 16 C 4.443201 3.840566 3.549274 5.556811 12.880524 17 C 5.144363 4.462672 4.538354 6.595077 13.658517 18 C 5.859281 4.693453 5.038880 6.833404 13.623750 19 C 5.829771 4.215106 4.588195 6.115970 12.863319 20 C 5.183448 3.489241 3.577708 5.029332 12.088196 21 C 5.769726 4.601610 3.772566 2.380481 9.926521 22 C 6.749364 5.846416 4.861333 1.338121 8.896352 23 C 8.482565 7.988555 6.836279 2.305335 7.769259 24 C 8.883026 8.032194 7.018347 1.342516 6.858420 25 C 10.304449 9.337566 8.380015 2.436588 5.387481 26 C 11.303748 10.505094 9.467385 3.717083 4.829405 27 C 12.621352 11.724838 10.733095 4.857041 3.506631 28 C 13.026630 11.906582 11.032102 5.057782 2.591639 29 C 12.176250 10.895467 10.120069 4.211213 3.510606 30 C 10.807285 9.575519 8.770089 2.826661 4.832029 31 C 14.430127 13.256696 12.413413 6.455640 1.161779 32 H 2.150532 2.098095 3.120497 8.961609 16.437743 33 H 2.148702 3.232996 2.134414 6.599451 14.032751 34 H 4.245213 4.190681 3.662876 5.767421 13.118149 35 H 6.707133 5.605293 6.057424 7.738445 14.258806 36 H 6.276470 4.755913 4.183560 2.555995 9.718394 37 H 9.203462 8.888620 7.684513 3.342476 7.710104 38 H 11.151801 10.565993 9.442153 4.076647 5.628974 39 H 13.421791 12.631725 11.592033 5.821777 3.485708 40 H 12.672550 11.239067 10.570136 4.849125 3.492407 41 H 10.207671 8.825215 8.125134 2.459085 5.652837 42 H 4.202262 2.488434 2.049053 4.796852 12.001252 43 H 3.982027 3.227144 2.077701 4.589395 11.856914 11 12 13 14 15 11 C 0.000000 12 C 2.085655 0.000000 13 C 3.461355 2.519033 0.000000 14 C 4.318513 3.262850 1.546086 0.000000 15 C 4.170060 3.765167 2.559749 1.568071 0.000000 16 C 4.321396 3.949239 3.586408 2.568798 1.398109 17 C 4.814875 4.946957 4.732160 3.842576 2.402953 18 C 5.223093 5.715624 5.120557 4.372490 2.804432 19 C 5.044504 5.539605 4.429822 3.844140 2.399712 20 C 4.520127 4.644921 3.159276 2.586100 1.395304 21 C 5.670145 4.647274 2.502213 1.474619 2.422982 22 C 6.837345 5.532697 3.586785 2.569140 3.607306 23 C 8.838539 7.202767 5.658222 4.737711 5.835517 24 C 9.032998 7.623590 5.702177 4.793214 5.749513 25 C 10.394156 9.048128 7.019232 6.159616 7.020642 26 C 11.505599 10.019701 8.138990 7.296946 8.233561 27 C 12.769357 11.341414 9.372941 8.554332 9.426299 28 C 13.031194 11.779299 9.631490 8.835315 9.574727 29 C 12.066942 10.971374 8.711026 7.927729 8.559513 30 C 10.724856 9.601275 7.371230 6.555202 7.230356 31 C 14.403633 13.186931 11.002996 10.229073 10.927378 32 H 1.081459 3.129420 4.448220 5.275580 4.922070 33 H 3.146209 1.080348 2.850908 3.371621 4.159207 34 H 4.455975 3.705866 3.813799 2.793211 2.178278 35 H 6.029834 6.684858 6.197613 5.454472 3.886932 36 H 5.949591 5.256362 2.906318 2.193039 2.667517 37 H 9.667116 7.923466 6.571762 5.683910 6.796479 38 H 11.480423 9.855691 8.181894 7.345668 8.376111 39 H 13.639641 12.128769 10.254607 9.444391 10.361239 40 H 12.455050 11.510242 9.162471 8.419862 8.928495 41 H 10.015027 9.053288 6.732650 5.938328 6.488579 42 H 3.736843 3.333551 1.088273 2.173827 2.829872 43 H 4.104006 2.773723 1.093322 2.149658 3.492832 16 17 18 19 20 16 C 0.000000 17 C 1.387025 0.000000 18 C 2.431417 1.398307 0.000000 19 C 2.765208 2.372076 1.374602 0.000000 20 C 2.401549 2.743524 2.393256 1.364245 0.000000 21 C 3.541700 4.678515 4.977625 4.248445 2.985096 22 C 4.478925 5.649112 6.066710 5.453029 4.276328 23 C 6.415680 7.600957 8.196356 7.749654 6.646658 24 C 6.522953 7.603214 7.966521 7.355080 6.286988 25 C 7.824784 8.814432 9.055199 8.386157 7.394886 26 C 8.949281 9.973772 10.307366 9.706672 8.708755 27 C 10.171845 11.132631 11.373745 10.731477 9.789261 28 C 10.406382 11.266103 11.335565 10.603095 9.739986 29 C 9.463005 10.259752 10.214907 9.412933 8.589387 30 C 8.138813 8.994052 9.019002 8.233091 7.341383 31 C 11.764993 12.576076 12.583169 11.832976 11.021751 32 H 4.976872 5.208574 5.468318 5.364636 5.076190 33 H 4.275155 5.416164 6.332249 6.206810 5.230594 34 H 1.083519 2.127443 3.396954 3.847009 3.400592 35 H 3.398761 2.147586 1.088890 2.172766 3.393176 36 H 3.945016 4.863907 4.851552 3.889781 2.679288 37 H 7.269803 8.458399 9.132810 8.758488 7.673898 38 H 8.996896 10.089707 10.562325 10.047426 9.008375 39 H 11.056122 12.040393 12.341669 11.741073 10.788753 40 H 9.877226 10.576294 10.390139 9.526786 8.792235 41 H 7.468850 8.257197 8.168876 7.310696 6.455194 42 H 4.058039 5.018172 5.108884 4.175448 2.919853 43 H 4.450982 5.689198 6.162719 5.480967 4.174863 21 22 23 24 25 21 C 0.000000 22 C 1.385649 0.000000 23 C 3.801167 2.430823 0.000000 24 C 3.534540 2.225628 1.396877 0.000000 25 C 4.808559 3.604178 2.549814 1.471192 0.000000 26 C 6.029166 4.732659 3.020529 2.508562 1.400815 27 C 7.224772 5.987870 4.404583 3.777360 2.421228 28 C 7.416210 6.330050 5.216576 4.266806 2.795845 29 C 6.467933 5.542686 4.965360 3.756600 2.421150 30 C 5.102913 4.158409 3.789114 2.477875 1.401248 31 C 8.795181 7.743741 6.621330 5.696647 4.225704 32 H 6.596473 7.815043 9.873903 10.023112 11.364100 33 H 4.659442 5.297939 6.656581 7.250002 8.695973 34 H 3.871813 4.587224 6.228169 6.565979 7.933937 35 H 6.002716 7.045848 9.118052 8.853630 9.876875 36 H 1.085027 2.090843 4.466313 3.874333 4.926288 37 H 4.847476 3.493485 1.081354 2.233056 2.939403 38 H 6.214714 4.850158 2.716414 2.745935 2.165588 39 H 8.162376 6.879405 5.061376 4.654697 3.405460 40 H 6.946796 6.183085 5.910705 4.625144 3.405631 41 H 4.466251 3.762854 4.059129 2.664692 2.146773 42 H 2.703313 3.911139 6.130901 5.935342 7.126716 43 H 2.782080 3.515919 5.261780 5.427725 6.740549 26 27 28 29 30 26 C 0.000000 27 C 1.385325 0.000000 28 C 2.410084 1.400829 0.000000 29 C 2.789067 2.426436 1.401079 0.000000 30 C 2.415409 2.789264 2.410126 1.384952 0.000000 31 C 3.716499 2.450419 1.429860 2.452865 3.717896 32 H 12.507414 13.754305 13.966811 12.958533 11.631211 33 H 9.554441 10.905069 11.459331 10.761147 9.391073 34 H 8.944083 10.223071 10.598682 9.768361 8.423372 35 H 11.124242 12.141968 12.048434 10.911633 9.773341 36 H 6.254779 7.323314 7.309177 6.213822 4.916896 37 H 2.889886 4.223029 5.269932 5.303991 4.313459 38 H 1.084948 2.130043 3.386066 3.873896 3.406020 39 H 2.148376 1.084532 2.156470 3.408026 3.873776 40 H 3.873713 3.408005 2.156637 1.084664 2.148188 41 H 3.393670 3.873429 3.397360 2.147876 1.084251 42 H 8.330837 9.478660 9.586928 8.565356 7.280490 43 H 7.751149 8.999966 9.357101 8.544048 7.219826 31 32 33 34 35 31 C 0.000000 32 H 15.324919 0.000000 33 H 12.878189 4.161673 0.000000 34 H 11.984816 5.185813 3.804766 0.000000 35 H 13.250556 6.129508 7.321812 4.266616 0.000000 36 H 8.625045 6.781011 5.438445 4.511590 5.821834 37 H 6.602214 10.718026 7.272178 6.973092 10.037633 38 H 4.578570 12.512824 9.286480 8.861615 11.409871 39 H 2.670255 14.644016 11.626823 11.039446 13.110928 40 H 2.673911 13.295788 11.387325 10.283477 11.027160 41 H 4.597783 10.875511 8.954337 7.867345 8.910704 42 H 10.908649 4.577739 3.834831 4.520513 6.147506 43 H 10.730776 5.130822 2.771569 4.496787 7.246577 36 37 38 39 40 36 H 0.000000 37 H 5.544707 0.000000 38 H 6.612479 2.220243 0.000000 39 H 8.326238 4.668480 2.454100 0.000000 40 H 6.534919 6.328922 4.958504 4.301872 0.000000 41 H 4.102509 4.793392 4.298598 4.957956 2.482393 42 H 2.681684 7.108064 8.503395 10.412860 8.901014 43 H 3.326463 6.095147 7.711783 9.823338 9.073941 41 42 43 41 H 0.000000 42 H 6.537126 0.000000 43 H 6.702053 1.783557 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): 0.3177003 0.0584347 0.0553673 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 2805.3603982492 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 : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.92D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-102033.chk" B after Tr= 0.000011 0.000004 -0.000012 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= 36834048. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 34. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 1706 220. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 34. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2189 159. Error on total polarization charges = 0.00580 SCF Done: E(RPBE1PBE) = -1753.08832305 A.U. after 6 cycles NFock= 6 Conv=0.51D-08 -V/T= 2.0069 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 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 -0.000001032 0.000002276 -0.000001002 2 9 -0.000001495 -0.000000755 -0.000000234 3 9 -0.000002648 0.000000000 -0.000001175 4 8 0.000005931 0.000005716 0.000000679 5 1 -0.000005843 -0.000000859 -0.000000620 6 7 -0.000000255 0.000002320 -0.000001253 7 7 0.000000527 0.000000864 0.000001360 8 7 -0.000000229 0.000001295 -0.000002007 9 7 -0.000000790 0.000000862 0.000003104 10 7 0.000001435 -0.000000591 -0.000001140 11 6 -0.000001968 -0.000002542 -0.000000512 12 6 -0.000000569 0.000000910 0.000001807 13 6 0.000000494 0.000001369 -0.000000749 14 6 -0.000003156 -0.000007794 0.000000991 15 6 -0.000001781 0.000001802 -0.000003274 16 6 0.000000122 -0.000001563 0.000001938 17 6 0.000000510 0.000002532 0.000002207 18 6 -0.000000536 -0.000001040 0.000000297 19 6 -0.000003045 -0.000002557 -0.000001103 20 6 0.000003276 0.000001113 0.000001680 21 6 0.000001194 0.000001814 0.000001429 22 6 0.000001785 -0.000003906 -0.000001835 23 6 0.000001754 -0.000000946 0.000001000 24 6 0.000000127 0.000001237 -0.000001735 25 6 0.000000840 0.000000186 -0.000000437 26 6 0.000000410 0.000001078 0.000001423 27 6 0.000001336 0.000000257 -0.000001623 28 6 0.000001099 -0.000000064 -0.000000746 29 6 0.000000692 -0.000001632 0.000000561 30 6 0.000000277 -0.000000166 0.000000167 31 6 0.000000161 0.000000500 0.000002666 32 1 -0.000000766 0.000000530 -0.000000854 33 1 0.000000012 -0.000000568 -0.000000909 34 1 -0.000000198 -0.000000922 -0.000000898 35 1 -0.000000808 0.000000266 -0.000000071 36 1 -0.000000468 -0.000000145 0.000000548 37 1 0.000000814 -0.000000388 0.000000489 38 1 0.000001225 -0.000000942 -0.000000241 39 1 0.000001113 -0.000000456 0.000000819 40 1 0.000000285 0.000000426 0.000000363 41 1 0.000000340 0.000000068 -0.000000158 42 1 -0.000001170 0.000000814 -0.000000285 43 1 0.000000996 -0.000000397 -0.000000669 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007794 RMS 0.000001728 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000005913 RMS 0.000000847 Search for a local minimum. Step number 21 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 DE= -1.42D-09 DEPred=-1.36D-09 R= 1.04D+00 Trust test= 1.04D+00 RLast= 4.45D-04 DXMaxT set to 9.62D-02 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 -1 1 0 -1 1 ITU= 0 Eigenvalues --- 0.00061 0.00321 0.00392 0.00664 0.01080 Eigenvalues --- 0.01279 0.01491 0.01543 0.01712 0.01796 Eigenvalues --- 0.01820 0.01871 0.02029 0.02037 0.02072 Eigenvalues --- 0.02075 0.02109 0.02137 0.02143 0.02178 Eigenvalues --- 0.02182 0.02208 0.02212 0.02215 0.02225 Eigenvalues --- 0.02291 0.02313 0.02387 0.02477 0.02521 Eigenvalues --- 0.02524 0.02762 0.03603 0.04622 0.04748 Eigenvalues --- 0.05552 0.06235 0.06410 0.07277 0.07720 Eigenvalues --- 0.08016 0.08258 0.09455 0.12702 0.13109 Eigenvalues --- 0.15650 0.15775 0.15946 0.15981 0.15989 Eigenvalues --- 0.16002 0.16006 0.16014 0.16044 0.16194 Eigenvalues --- 0.16391 0.16888 0.19317 0.21902 0.22095 Eigenvalues --- 0.22589 0.22986 0.23585 0.23693 0.23835 Eigenvalues --- 0.23868 0.24164 0.24420 0.24891 0.25012 Eigenvalues --- 0.25024 0.25058 0.25503 0.25871 0.26451 Eigenvalues --- 0.27537 0.28158 0.31791 0.33239 0.34305 Eigenvalues --- 0.34482 0.34826 0.34960 0.35220 0.35324 Eigenvalues --- 0.35371 0.35430 0.35459 0.35533 0.35701 Eigenvalues --- 0.35827 0.35892 0.36501 0.37367 0.39751 Eigenvalues --- 0.40093 0.41127 0.41599 0.41807 0.42467 Eigenvalues --- 0.43590 0.44135 0.44748 0.45547 0.45962 Eigenvalues --- 0.46502 0.46683 0.46844 0.47624 0.48934 Eigenvalues --- 0.49235 0.51046 0.51779 0.52409 0.52671 Eigenvalues --- 0.53970 0.54642 0.55499 0.57044 0.59991 Eigenvalues --- 0.61446 0.66849 1.27074 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 21 20 19 18 17 16 15 14 13 12 RFO step: Lambda=-4.50295718D-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: 0.95588 0.04412 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00004567 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 3.34964 -0.00000 0.00000 -0.00001 -0.00001 3.34964 R2 3.19905 0.00000 0.00000 -0.00000 -0.00000 3.19905 R3 2.53523 0.00000 -0.00000 0.00000 0.00000 2.53523 R4 2.57473 -0.00000 0.00000 -0.00001 -0.00001 2.57473 R5 1.82568 0.00001 -0.00000 0.00001 0.00001 1.82569 R6 2.66167 -0.00000 -0.00000 -0.00001 -0.00001 2.66166 R7 2.56729 -0.00000 -0.00000 -0.00000 -0.00000 2.56728 R8 2.49074 0.00000 -0.00000 0.00000 0.00000 2.49074 R9 2.55152 -0.00000 -0.00000 -0.00000 -0.00000 2.55151 R10 2.49369 0.00000 0.00000 0.00000 0.00000 2.49369 R11 2.54650 -0.00000 0.00000 -0.00000 -0.00000 2.54649 R12 2.71952 -0.00000 -0.00000 0.00000 0.00000 2.71952 R13 2.52868 0.00000 -0.00000 0.00000 0.00000 2.52869 R14 2.53699 -0.00000 -0.00000 -0.00000 -0.00000 2.53698 R15 2.19544 -0.00000 0.00000 -0.00000 -0.00000 2.19544 R16 2.04366 0.00000 -0.00000 0.00000 0.00000 2.04366 R17 2.04156 0.00000 -0.00000 0.00000 0.00000 2.04156 R18 2.92168 0.00000 -0.00000 0.00001 0.00001 2.92169 R19 2.05654 0.00000 -0.00000 0.00000 0.00000 2.05654 R20 2.06608 0.00000 -0.00000 0.00000 0.00000 2.06608 R21 2.96323 0.00000 0.00000 0.00000 0.00000 2.96323 R22 2.78663 0.00000 0.00000 -0.00000 -0.00000 2.78663 R23 2.64204 -0.00000 0.00000 -0.00000 -0.00000 2.64204 R24 2.63674 0.00000 0.00000 -0.00000 -0.00000 2.63674 R25 2.62110 0.00000 -0.00000 0.00000 0.00000 2.62110 R26 2.04756 0.00000 -0.00000 0.00000 0.00000 2.04756 R27 2.64242 -0.00000 0.00000 -0.00000 -0.00000 2.64241 R28 2.59762 -0.00000 0.00000 -0.00000 -0.00000 2.59762 R29 2.05770 0.00000 -0.00000 0.00000 0.00000 2.05770 R30 2.57805 0.00000 -0.00000 0.00000 0.00000 2.57805 R31 2.61850 -0.00000 0.00000 -0.00000 -0.00000 2.61850 R32 2.05040 -0.00000 -0.00000 0.00000 0.00000 2.05040 R33 2.63972 0.00000 -0.00000 0.00000 0.00000 2.63972 R34 2.04346 0.00000 -0.00000 0.00000 0.00000 2.04347 R35 2.78015 -0.00000 0.00000 -0.00000 -0.00000 2.78015 R36 2.64716 -0.00000 0.00000 -0.00000 -0.00000 2.64716 R37 2.64797 -0.00000 0.00000 -0.00000 -0.00000 2.64797 R38 2.61788 -0.00000 -0.00000 0.00000 0.00000 2.61788 R39 2.05026 0.00000 -0.00000 0.00000 0.00000 2.05026 R40 2.64718 -0.00000 0.00000 -0.00000 -0.00000 2.64718 R41 2.04947 0.00000 -0.00000 0.00000 0.00000 2.04947 R42 2.64765 -0.00000 0.00000 -0.00000 -0.00000 2.64765 R43 2.70204 0.00000 -0.00000 0.00000 0.00000 2.70205 R44 2.61718 0.00000 -0.00000 0.00000 0.00000 2.61718 R45 2.04972 0.00000 -0.00000 0.00000 0.00000 2.04972 R46 2.04894 0.00000 -0.00000 0.00000 0.00000 2.04894 A1 1.55433 0.00000 -0.00000 0.00000 0.00000 1.55433 A2 1.89892 -0.00000 0.00000 -0.00000 -0.00000 1.89892 A3 1.78666 0.00000 0.00000 0.00000 0.00000 1.78666 A4 1.78443 -0.00000 0.00000 -0.00000 -0.00000 1.78443 A5 1.91566 0.00000 -0.00000 0.00000 0.00000 1.91566 A6 2.10921 0.00000 -0.00000 0.00000 0.00000 2.10921 A7 2.25739 -0.00000 0.00000 -0.00000 -0.00000 2.25738 A8 1.95915 -0.00000 -0.00000 -0.00000 -0.00000 1.95915 A9 2.01219 0.00000 -0.00000 0.00000 0.00000 2.01219 A10 2.15049 -0.00000 0.00000 -0.00000 -0.00000 2.15049 A11 2.12049 -0.00000 -0.00000 0.00000 0.00000 2.12049 A12 1.92582 -0.00000 0.00000 -0.00000 -0.00000 1.92582 A13 2.21597 -0.00000 -0.00000 -0.00000 -0.00000 2.21596 A14 2.14140 0.00000 0.00000 0.00000 0.00000 2.14140 A15 1.95987 -0.00000 -0.00000 0.00000 0.00000 1.95987 A16 1.87668 0.00000 0.00000 -0.00000 -0.00000 1.87668 A17 1.91115 -0.00000 0.00000 -0.00000 -0.00000 1.91114 A18 1.91982 -0.00000 0.00000 -0.00000 -0.00000 1.91981 A19 1.88203 0.00000 -0.00000 0.00001 0.00001 1.88204 A20 1.91427 0.00000 -0.00000 0.00000 0.00000 1.91428 A21 1.83798 0.00000 0.00000 0.00001 0.00001 1.83798 A22 1.94783 -0.00000 0.00000 -0.00000 -0.00000 1.94782 A23 1.95707 -0.00000 0.00000 0.00000 0.00000 1.95707 A24 1.92969 -0.00000 0.00000 -0.00001 -0.00001 1.92968 A25 1.95195 -0.00000 0.00000 -0.00001 -0.00001 1.95194 A26 1.84169 0.00000 -0.00000 0.00002 0.00002 1.84170 A27 2.09251 -0.00000 -0.00000 -0.00000 -0.00001 2.09250 A28 2.11945 0.00000 0.00000 0.00000 0.00000 2.11945 A29 2.06944 0.00000 0.00000 0.00000 0.00000 2.06944 A30 2.08147 -0.00000 -0.00000 -0.00000 -0.00000 2.08147 A31 2.13345 0.00000 0.00000 0.00000 0.00000 2.13346 A32 2.06592 -0.00000 -0.00000 -0.00000 -0.00000 2.06592 A33 2.06819 -0.00000 0.00000 -0.00000 -0.00000 2.06818 A34 2.09065 -0.00000 -0.00000 -0.00000 -0.00000 2.09065 A35 2.12237 0.00000 -0.00000 0.00000 0.00000 2.12237 A36 2.05278 -0.00000 0.00000 -0.00001 -0.00001 2.05277 A37 2.07500 0.00000 -0.00000 0.00001 0.00001 2.07501 A38 2.15285 -0.00000 -0.00000 0.00000 0.00000 2.15285 A39 2.12599 0.00000 -0.00000 0.00001 0.00001 2.12600 A40 2.06512 0.00000 -0.00000 0.00001 0.00001 2.06512 A41 2.10840 -0.00000 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2.10604 A60 2.07068 0.00000 -0.00000 0.00000 0.00000 2.07068 A61 2.09037 0.00000 -0.00000 0.00000 0.00000 2.09037 A62 2.10123 0.00000 -0.00000 0.00000 0.00000 2.10123 A63 2.09158 -0.00000 0.00000 -0.00000 -0.00000 2.09158 A64 2.09427 -0.00000 -0.00000 -0.00000 -0.00000 2.09427 A65 2.09288 0.00000 -0.00000 0.00000 0.00000 2.09288 A66 2.09603 -0.00000 0.00000 -0.00000 -0.00000 2.09603 A67 2.09058 0.00000 0.00000 0.00000 0.00000 2.09058 A68 2.09131 -0.00000 0.00000 -0.00000 -0.00000 2.09131 A69 2.10130 -0.00000 -0.00000 0.00000 0.00000 2.10130 A70 2.10625 -0.00000 -0.00000 -0.00000 -0.00000 2.10625 A71 2.07558 0.00000 -0.00000 0.00000 0.00000 2.07558 A72 2.10135 0.00000 0.00000 0.00000 0.00000 2.10135 A73 3.14040 0.00000 -0.00000 0.00001 0.00001 3.14040 A74 3.14141 0.00000 -0.00000 0.00000 0.00000 3.14141 D1 -0.00440 -0.00000 -0.00000 -0.00001 -0.00001 -0.00442 D2 3.08563 -0.00000 -0.00000 0.00001 0.00000 3.08563 D3 -0.00209 0.00000 0.00000 0.00001 0.00001 -0.00208 D4 3.13046 0.00000 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0.00002 0.00002 -2.40906 D23 -1.30624 -0.00000 -0.00000 0.00002 0.00002 -1.30622 D24 2.86273 0.00000 -0.00000 0.00003 0.00003 2.86276 D25 0.78388 0.00000 -0.00000 0.00003 0.00003 0.78391 D26 0.00992 0.00000 0.00000 0.00001 0.00001 0.00993 D27 -3.08224 0.00000 0.00000 -0.00001 -0.00001 -3.08225 D28 -0.01180 0.00000 0.00000 -0.00000 -0.00000 -0.01180 D29 3.14092 -0.00000 -0.00000 0.00000 0.00000 3.14092 D30 1.14419 -0.00000 0.00000 0.00002 0.00002 1.14422 D31 -0.96222 0.00000 0.00000 0.00003 0.00003 -0.96218 D32 -3.00902 -0.00000 0.00000 0.00002 0.00003 -3.00899 D33 -3.04974 -0.00000 0.00000 0.00001 0.00002 -3.04972 D34 1.12704 0.00000 0.00000 0.00002 0.00003 1.12707 D35 -0.91976 -0.00000 0.00000 0.00002 0.00002 -0.91974 D36 -0.96280 0.00000 0.00000 0.00002 0.00002 -0.96278 D37 -3.06921 0.00000 0.00000 0.00003 0.00003 -3.06918 D38 1.16717 0.00000 0.00000 0.00002 0.00002 1.16720 D39 -0.05429 -0.00000 0.00000 -0.00002 -0.00001 -0.05431 D40 -3.13071 -0.00000 0.00000 -0.00002 -0.00002 -3.13072 D41 1.98532 0.00000 0.00000 -0.00002 -0.00002 1.98530 D42 -1.09109 0.00000 0.00000 -0.00002 -0.00002 -1.09111 D43 -2.18428 -0.00000 0.00000 -0.00003 -0.00002 -2.18431 D44 1.02249 -0.00000 0.00000 -0.00003 -0.00003 1.02246 D45 0.09720 0.00000 -0.00000 -0.00001 -0.00001 0.09719 D46 -3.02817 0.00000 -0.00000 -0.00001 -0.00001 -3.02818 D47 -1.96293 -0.00000 -0.00000 -0.00001 -0.00002 -1.96295 D48 1.19489 -0.00000 -0.00000 -0.00001 -0.00002 1.19488 D49 2.22122 -0.00000 -0.00000 -0.00000 -0.00001 2.22122 D50 -0.90414 -0.00000 -0.00000 -0.00000 -0.00000 -0.90414 D51 -3.10297 -0.00000 0.00000 -0.00001 -0.00001 -3.10297 D52 -0.03605 -0.00000 -0.00000 -0.00001 -0.00001 -0.03606 D53 -0.02469 -0.00000 0.00000 -0.00001 -0.00001 -0.02470 D54 3.04222 -0.00000 -0.00000 -0.00001 -0.00001 3.04222 D55 0.06362 -0.00000 -0.00000 -0.00001 -0.00001 0.06361 D56 -3.12434 -0.00000 -0.00000 0.00002 0.00001 -3.12433 D57 -3.01363 -0.00000 -0.00000 -0.00001 -0.00001 -3.01364 D58 0.08159 0.00000 -0.00000 0.00001 0.00001 0.08160 D59 -3.14080 -0.00000 0.00000 -0.00000 -0.00000 -3.14080 D60 -0.06694 0.00000 -0.00000 0.00000 0.00000 -0.06693 D61 0.07257 0.00000 0.00000 -0.00000 -0.00000 0.07257 D62 -3.13675 0.00000 0.00000 0.00000 0.00000 -3.13675 D63 -3.10947 -0.00000 -0.00000 0.00000 0.00000 -3.10947 D64 0.10621 -0.00000 -0.00000 -0.00000 -0.00000 0.10620 D65 0.10071 -0.00000 0.00000 -0.00001 -0.00001 0.10070 D66 -2.96680 -0.00000 0.00000 -0.00001 -0.00001 -2.96681 D67 -0.04313 0.00000 -0.00000 0.00001 0.00001 -0.04311 D68 3.02081 0.00000 -0.00000 0.00002 0.00002 3.02082 D69 3.04657 0.00000 0.00000 0.00000 0.00001 3.04658 D70 -0.04750 -0.00000 0.00000 -0.00002 -0.00002 -0.04752 D71 0.08380 -0.00000 0.00000 -0.00003 -0.00003 0.08377 D72 -3.11382 -0.00000 0.00000 -0.00001 -0.00001 -3.11383 D73 -3.07374 -0.00000 0.00000 -0.00003 -0.00003 -3.07377 D74 0.01182 -0.00000 0.00000 -0.00001 -0.00001 0.01181 D75 0.00834 -0.00000 -0.00000 -0.00001 -0.00001 0.00833 D76 3.13809 -0.00000 -0.00000 -0.00001 -0.00001 3.13808 D77 -3.12334 -0.00000 -0.00000 0.00001 0.00001 -3.12333 D78 0.00641 0.00000 0.00000 0.00001 0.00001 0.00641 D79 -3.06497 0.00000 0.00000 0.00007 0.00007 -3.06490 D80 0.07613 0.00000 0.00000 0.00007 0.00007 0.07619 D81 0.08904 -0.00000 0.00000 0.00007 0.00007 0.08911 D82 -3.05304 -0.00000 0.00000 0.00007 0.00007 -3.05297 D83 -3.13872 0.00000 0.00000 0.00000 0.00000 -3.13872 D84 0.00993 0.00000 0.00000 0.00001 0.00001 0.00993 D85 0.00336 0.00000 0.00000 0.00000 0.00000 0.00336 D86 -3.13117 0.00000 0.00000 0.00001 0.00001 -3.13117 D87 3.13903 -0.00000 0.00000 -0.00000 -0.00000 3.13903 D88 -0.00164 -0.00000 -0.00000 -0.00000 -0.00000 -0.00164 D89 -0.00304 0.00000 0.00000 -0.00000 -0.00000 -0.00305 D90 3.13948 -0.00000 -0.00000 -0.00000 -0.00000 3.13947 D91 -0.00126 -0.00000 -0.00000 -0.00000 -0.00000 -0.00126 D92 -3.14038 0.00000 -0.00000 0.00000 0.00000 -3.14038 D93 3.13341 -0.00000 -0.00000 -0.00001 -0.00001 3.13341 D94 -0.00570 0.00000 -0.00000 -0.00000 -0.00000 -0.00571 D95 -0.00119 -0.00000 0.00000 -0.00000 -0.00000 -0.00119 D96 -3.14159 -0.00000 0.00000 -0.00000 -0.00000 -3.14159 D97 3.13794 -0.00000 -0.00000 -0.00000 -0.00000 3.13793 D98 -0.00246 -0.00000 -0.00000 -0.00000 -0.00000 -0.00246 D99 0.00150 0.00000 0.00000 0.00000 0.00000 0.00151 D100 -3.14085 -0.00000 0.00000 0.00000 0.00000 -3.14085 D101 -3.14129 0.00000 0.00000 0.00000 0.00000 -3.14129 D102 -0.00045 -0.00000 -0.00000 -0.00000 -0.00000 -0.00045 D103 0.00063 -0.00000 -0.00000 0.00000 0.00000 0.00063 D104 3.14129 0.00000 -0.00000 0.00000 0.00000 3.14129 D105 -3.14020 0.00000 -0.00000 0.00000 0.00000 -3.14019 D106 0.00045 0.00000 0.00000 0.00000 0.00000 0.00046 Item Value Threshold Converged? Maximum Force 0.000006 0.000002 NO RMS Force 0.000001 0.000001 YES Maximum Displacement 0.000206 0.000006 NO RMS Displacement 0.000046 0.000004 NO Predicted change in Energy=-3.612716D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.191437 5.345259 7.724048 2 9 0 -0.334277 7.412805 1.483039 3 9 0 2.978368 10.160480 4.813243 4 8 0 2.743934 5.924561 5.047891 5 1 0 1.795087 5.746329 5.011822 6 7 0 5.128422 6.101722 1.595786 7 7 0 4.904502 8.157250 2.514148 8 7 0 4.749520 7.197730 3.451352 9 7 0 1.894260 7.714411 8.751832 10 7 0 -0.119172 9.172631 15.934162 11 6 0 5.129608 7.449302 1.423509 12 6 0 4.881099 5.982131 2.884882 13 6 0 4.434602 7.540315 4.813150 14 6 0 2.941103 7.315864 5.144018 15 6 0 2.030017 8.099032 4.136335 16 6 0 1.211826 7.396952 3.246192 17 6 0 0.446028 8.101801 2.329361 18 6 0 0.411149 9.499663 2.324612 19 6 0 1.256981 10.161059 3.182894 20 6 0 2.069627 9.491101 4.050032 21 6 0 2.590839 7.835694 6.478781 22 6 0 2.218899 7.113337 7.601227 23 6 0 1.743255 5.493103 9.349798 24 6 0 1.636317 6.832743 9.730847 25 6 0 1.262146 7.312345 11.070392 26 6 0 1.073440 6.430202 12.142072 27 6 0 0.717886 6.904560 13.394147 28 6 0 0.546114 8.280427 13.593656 29 6 0 0.735310 9.171505 12.529136 30 6 0 1.090326 8.686941 11.281235 31 6 0 0.179158 8.773394 14.884715 32 1 0 5.307458 7.924244 0.468336 33 1 0 4.788414 5.063674 3.446130 34 1 0 1.203699 6.314463 3.199629 35 1 0 -0.324471 10.005418 1.701107 36 1 0 2.608511 8.912607 6.610045 37 1 0 1.569922 4.611625 9.951695 38 1 0 1.209169 5.361915 12.009958 39 1 0 0.574122 6.217339 14.220748 40 1 0 0.602258 10.236359 12.686872 41 1 0 1.238998 9.367502 10.450371 42 1 0 4.694157 8.587476 4.956063 43 1 0 5.024956 6.918727 5.491728 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.043023 0.000000 3 F 5.681408 5.441838 0.000000 4 O 2.793324 4.939476 4.248886 0.000000 5 H 2.770220 4.445632 4.574311 0.966115 0.000000 6 N 6.837668 5.618962 5.607877 4.199309 4.786097 7 N 6.512378 5.390936 3.606766 4.009090 4.660405 8 N 5.313319 5.455777 3.710743 2.862214 3.642843 9 N 2.599525 7.608725 4.761410 4.200558 4.227393 10 N 9.348457 14.559471 11.586433 11.715726 11.606094 11 C 7.263376 5.464332 4.844442 4.599176 5.186053 12 C 5.572919 5.586783 4.979715 3.041283 3.755390 13 C 4.280583 5.817913 2.997647 2.350346 3.197639 14 C 3.331942 4.913276 2.864025 1.408489 1.947888 15 C 4.525595 3.619499 2.367940 2.463521 2.521286 16 C 5.021979 2.345079 3.635025 2.785930 2.486402 17 C 6.304572 1.341586 4.101289 4.172667 3.816256 18 C 7.041478 2.370418 3.636012 5.063545 4.819118 19 C 6.684850 3.602015 2.370909 4.861806 4.808781 20 C 5.540869 4.085037 1.362486 3.764388 3.876046 21 C 2.812912 5.804531 2.885971 2.392345 2.674067 22 C 1.772551 6.636310 4.199373 2.865026 2.958605 23 C 1.692864 8.359862 6.624971 4.437783 4.345669 24 C 2.558908 8.499768 6.087509 4.897111 4.845070 25 C 3.991369 9.719876 7.085846 6.355483 6.280342 26 C 4.684651 10.796396 8.441295 7.305726 7.199230 27 C 6.062408 11.968285 9.452127 8.644377 8.530253 28 C 6.765693 12.173533 9.303017 9.132942 9.034902 29 C 6.312632 11.236249 8.095949 8.399181 8.328563 30 C 5.003285 9.982864 6.897169 7.015679 6.960562 31 C 8.190026 13.480346 10.544863 10.557321 10.452194 32 H 8.306991 5.755030 5.413282 5.616289 6.141932 33 H 5.012401 5.967756 5.578772 2.736177 3.446363 34 H 4.731316 2.553117 4.532665 2.437297 1.989111 35 H 8.020143 2.601787 4.540724 6.104872 5.795964 36 H 3.760442 6.098819 2.218666 3.374475 3.638858 37 H 2.426296 9.120895 7.692672 5.210509 5.073519 38 H 4.397062 10.835331 8.828873 7.151395 7.033134 39 H 6.751544 12.825895 10.479977 9.430542 9.301447 40 H 7.146885 11.592041 8.224700 9.029530 8.971599 41 H 4.951607 9.311771 5.952431 6.580689 6.557434 42 H 4.943412 6.223094 2.332096 3.301957 4.059536 43 H 3.935465 6.710818 3.893305 2.527532 3.469421 6 7 8 9 10 6 N 0.000000 7 N 2.262459 0.000000 8 N 2.188133 1.350203 0.000000 9 N 8.016829 6.940199 6.042727 0.000000 10 N 15.574233 14.365412 13.543446 7.600407 0.000000 11 C 1.358548 1.319604 2.078438 8.015115 15.526706 12 C 1.318043 2.206611 1.347547 6.807577 14.334075 13 C 3.591986 2.426278 1.439108 4.690081 12.127581 14 C 4.341481 3.388079 2.479808 3.777703 11.368380 15 C 4.477024 3.301142 2.945716 4.633484 12.039948 16 C 4.443105 3.840546 3.549233 5.556848 12.880573 17 C 5.144245 4.462646 4.538309 6.595118 13.658577 18 C 5.859169 4.693423 5.038840 6.833440 13.623804 19 C 5.829682 4.215078 4.588161 6.115985 12.863344 20 C 5.183381 3.489214 3.577680 5.029344 12.088209 21 C 5.769716 4.601603 3.772562 2.380481 9.926519 22 C 6.749370 5.846417 4.861339 1.338123 8.896352 23 C 8.482598 7.988571 6.836303 2.305336 7.769260 24 C 8.883040 8.032192 7.018355 1.342515 6.858420 25 C 10.304458 9.337555 8.380016 2.436585 5.387482 26 C 11.303757 10.505077 9.467379 3.717078 4.829408 27 C 12.621358 11.724818 10.733088 4.857037 3.506635 28 C 13.026634 11.906562 11.032098 5.057780 2.591640 29 C 12.176253 10.895451 10.120070 4.211213 3.510604 30 C 10.807289 9.575507 8.770092 2.826660 4.832029 31 C 14.430131 13.256675 12.413408 6.455639 1.161778 32 H 2.150531 2.098097 3.120497 8.961598 16.437717 33 H 2.148702 3.232998 2.134416 6.599470 14.032778 34 H 4.245117 4.190666 3.662836 5.767468 13.118210 35 H 6.707010 5.605258 6.057380 7.738488 14.258875 36 H 6.276449 4.755892 4.183547 2.555989 9.718386 37 H 9.203506 8.888644 7.684545 3.342477 7.710105 38 H 11.151808 10.565973 9.442141 4.076638 5.628981 39 H 13.421799 12.631704 11.592023 5.821773 3.485712 40 H 12.672552 11.239053 10.570141 4.849127 3.492402 41 H 10.207674 8.825206 8.125142 2.459089 5.652837 42 H 4.202263 2.488431 2.049052 4.796825 12.001217 43 H 3.982030 3.227139 2.077701 4.589406 11.856920 11 12 13 14 15 11 C 0.000000 12 C 2.085655 0.000000 13 C 3.461355 2.519030 0.000000 14 C 4.318512 3.262840 1.546090 0.000000 15 C 4.170017 3.765113 2.559741 1.568074 0.000000 16 C 4.321334 3.949155 3.586390 2.568796 1.398108 17 C 4.814794 4.946863 4.732145 3.842575 2.402953 18 C 5.223009 5.715539 5.120552 4.372493 2.804432 19 C 5.044433 5.539538 4.429821 3.844139 2.399706 20 C 4.520072 4.644870 3.159276 2.586103 1.395303 21 C 5.670134 4.647268 2.502207 1.474619 2.422999 22 C 6.837346 5.532707 3.586785 2.569138 3.607319 23 C 8.838561 7.202802 5.658233 4.737709 5.835521 24 C 9.033000 7.623608 5.702176 4.793211 5.749527 25 C 10.394151 9.048142 7.019225 6.159612 7.020659 26 C 11.505592 10.019711 8.138971 7.296939 8.233581 27 C 12.769346 11.341423 9.372922 8.554326 9.426322 28 C 13.031181 11.779309 9.631480 8.835312 9.574748 29 C 12.066929 10.971386 8.711026 7.927729 8.559531 30 C 10.724846 9.601287 7.371232 6.555201 7.230371 31 C 14.403619 13.186940 11.002987 10.229072 10.927402 32 H 1.081460 3.129421 4.448223 5.275582 4.922030 33 H 3.146209 1.080349 2.850908 3.371608 4.159151 34 H 4.455920 3.705776 3.813777 2.793211 2.178281 35 H 6.029741 6.684768 6.197606 5.454476 3.886934 36 H 5.949567 5.256347 2.906308 2.193043 2.667546 37 H 9.667147 7.923512 6.571778 5.683908 6.796478 38 H 11.480415 9.855697 8.181864 7.345655 8.376130 39 H 13.639630 12.128778 10.254583 9.444384 10.361265 40 H 12.455036 11.510254 9.162479 8.419865 8.928513 41 H 10.015018 9.053301 6.732664 5.938330 6.488589 42 H 3.736842 3.333550 1.088274 2.173827 2.829872 43 H 4.104006 2.773726 1.093323 2.149666 3.492831 16 17 18 19 20 16 C 0.000000 17 C 1.387025 0.000000 18 C 2.431417 1.398305 0.000000 19 C 2.765201 2.372068 1.374600 0.000000 20 C 2.401550 2.743527 2.393262 1.364246 0.000000 21 C 3.541723 4.678537 4.977646 4.248455 2.985105 22 C 4.478946 5.649133 6.066727 5.453032 4.276333 23 C 6.415688 7.600963 8.196357 7.749644 6.646655 24 C 6.522981 7.603243 7.966544 7.355085 6.286993 25 C 7.824819 8.814472 9.055232 8.386168 7.394894 26 C 8.949325 9.973825 10.307412 9.706691 8.708765 27 C 10.171893 11.132690 11.373797 10.731500 9.789273 28 C 10.406426 11.266156 11.335613 10.603116 9.739999 29 C 9.463041 10.259793 10.214944 9.412948 8.589397 30 C 8.138842 8.994085 9.019030 8.233099 7.341390 31 C 11.765042 12.576135 12.583222 11.833001 11.021766 32 H 4.976818 5.208497 5.468231 5.364563 5.076134 33 H 4.275060 5.416059 6.332160 6.206742 5.230545 34 H 1.083520 2.127442 3.396953 3.847002 3.400595 35 H 3.398764 2.147587 1.088891 2.172765 3.393181 36 H 3.945053 4.863948 4.851595 3.889811 2.679313 37 H 7.269803 8.458395 9.132802 8.758471 7.673892 38 H 8.996942 10.089763 10.562373 10.047444 9.008384 39 H 11.056176 12.040461 12.341729 11.741101 10.788768 40 H 9.877259 10.576331 10.390172 9.526800 8.792246 41 H 7.468869 8.257216 8.168890 7.310696 6.455196 42 H 4.058033 5.018171 5.108892 4.175461 2.919861 43 H 4.450964 5.689183 6.162716 5.480973 4.174872 21 22 23 24 25 21 C 0.000000 22 C 1.385649 0.000000 23 C 3.801167 2.430822 0.000000 24 C 3.534538 2.225628 1.396878 0.000000 25 C 4.808556 3.604176 2.549814 1.471191 0.000000 26 C 6.029160 4.732655 3.020530 2.508560 1.400815 27 C 7.224766 5.987867 4.404583 3.777358 2.421228 28 C 7.416208 6.330049 5.216575 4.266805 2.795845 29 C 6.467934 5.542687 4.965358 3.756599 2.421150 30 C 5.102914 4.158410 3.789112 2.477874 1.401247 31 C 8.795181 7.743742 6.621330 5.696647 4.225706 32 H 6.596462 7.815043 9.873923 10.023111 11.364090 33 H 4.659442 5.297957 6.656628 7.250034 8.696002 34 H 3.871839 4.587254 6.228189 6.566018 7.933984 35 H 6.002741 7.045869 9.118056 8.853660 9.876917 36 H 1.085027 2.090840 4.466309 3.874326 4.926280 37 H 4.847476 3.493485 1.081355 2.233058 2.939404 38 H 6.214701 4.850149 2.716415 2.745931 2.165587 39 H 8.162370 6.879402 5.061378 4.654696 3.405460 40 H 6.946801 6.183089 5.910703 4.625145 3.405630 41 H 4.466255 3.762857 4.059126 2.664692 2.146773 42 H 2.703293 3.911123 6.130895 5.935322 7.126688 43 H 2.782091 3.515937 5.261812 5.427744 6.740561 26 27 28 29 30 26 C 0.000000 27 C 1.385325 0.000000 28 C 2.410083 1.400828 0.000000 29 C 2.789066 2.426435 1.401078 0.000000 30 C 2.415408 2.789263 2.410127 1.384953 0.000000 31 C 3.716501 2.450421 1.429862 2.452866 3.717898 32 H 12.507404 13.754290 13.966792 12.958514 11.631195 33 H 9.554467 10.905095 11.459358 10.761176 9.391102 34 H 8.944141 10.223132 10.598738 9.768407 8.423412 35 H 11.124301 12.142035 12.048495 10.911680 9.773376 36 H 6.254766 7.323302 7.309170 6.213819 4.916892 37 H 2.889891 4.223031 5.269931 5.303988 4.313455 38 H 1.084949 2.130045 3.386068 3.873895 3.406019 39 H 2.148377 1.084533 2.156470 3.408024 3.873776 40 H 3.873712 3.408004 2.156636 1.084665 2.148190 41 H 3.393669 3.873430 3.397361 2.147878 1.084252 42 H 8.330795 9.478618 9.586895 8.565337 7.280474 43 H 7.751142 8.999960 9.357109 8.544073 7.219854 31 32 33 34 35 31 C 0.000000 32 H 15.324898 0.000000 33 H 12.878217 4.161673 0.000000 34 H 11.984877 5.185768 3.804657 0.000000 35 H 13.250624 6.129407 7.321717 4.266617 0.000000 36 H 8.625039 6.780985 5.438439 4.511628 5.821880 37 H 6.602214 10.718055 7.272236 6.973104 10.037626 38 H 4.578574 12.512815 9.286500 8.861675 11.409933 39 H 2.670256 14.644003 11.626848 11.039515 13.111004 40 H 2.673910 13.295766 11.387356 10.283520 11.027202 41 H 4.597785 10.875494 8.954367 7.867374 8.910724 42 H 10.908617 4.577740 3.834835 4.520503 6.147513 43 H 10.730785 5.130822 2.771578 4.496760 7.246574 36 37 38 39 40 36 H 0.000000 37 H 5.544704 0.000000 38 H 6.612460 2.220253 0.000000 39 H 8.326224 4.668485 2.454105 0.000000 40 H 6.534921 6.328918 4.958504 4.301871 0.000000 41 H 4.102512 4.793387 4.298597 4.957957 2.482395 42 H 2.681658 7.108065 8.503342 10.412811 8.901004 43 H 3.326469 6.095186 7.711759 9.823323 9.073976 41 42 43 41 H 0.000000 42 H 6.537124 0.000000 43 H 6.702098 1.783560 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): 0.3177055 0.0584344 0.0553673 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 2805.3621290850 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 : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.92D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-102033.chk" B after Tr= -0.000037 0.000014 -0.000006 Rot= 1.000000 -0.000000 0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36834048. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1273. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2154 439. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1273. Iteration 1 A^-1*A deviation from orthogonality is 1.85D-15 for 1192 255. Error on total polarization charges = 0.00580 SCF Done: E(RPBE1PBE) = -1753.08832305 A.U. after 6 cycles NFock= 6 Conv=0.31D-08 -V/T= 2.0069 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 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 0.000000509 0.000000699 -0.000000469 2 9 -0.000001052 -0.000000487 0.000000432 3 9 -0.000000763 0.000000651 -0.000000445 4 8 0.000001689 0.000001971 0.000000349 5 1 -0.000001779 -0.000000420 -0.000000455 6 7 -0.000000029 0.000001332 -0.000000117 7 7 -0.000000790 0.000000729 0.000000515 8 7 0.000000180 0.000000984 -0.000000513 9 7 -0.000000247 0.000000413 0.000001869 10 7 0.000001075 -0.000000445 -0.000000230 11 6 -0.000000993 -0.000001369 -0.000000667 12 6 -0.000001374 0.000000057 -0.000000166 13 6 0.000000783 0.000001349 -0.000000917 14 6 -0.000000983 -0.000004148 0.000000445 15 6 -0.000001449 0.000001965 -0.000002302 16 6 0.000000004 -0.000001403 0.000001388 17 6 -0.000000558 0.000000744 0.000000800 18 6 -0.000001000 -0.000000673 -0.000000022 19 6 -0.000001363 -0.000000457 -0.000000496 20 6 -0.000000229 -0.000000469 0.000000967 21 6 0.000000347 0.000001369 0.000001915 22 6 0.000000523 -0.000001746 -0.000001870 23 6 0.000000507 -0.000000798 0.000001217 24 6 0.000000895 0.000000751 -0.000001854 25 6 0.000000747 -0.000000459 0.000000142 26 6 0.000000462 0.000000284 0.000001430 27 6 0.000001355 -0.000000911 -0.000001075 28 6 0.000000670 0.000000283 0.000000341 29 6 0.000000781 -0.000000732 -0.000000410 30 6 0.000000179 0.000000946 0.000000675 31 6 0.000000905 0.000000121 0.000000828 32 1 -0.000000901 0.000000481 -0.000000338 33 1 0.000000034 0.000000041 -0.000000830 34 1 -0.000000046 -0.000000402 -0.000000589 35 1 -0.000000706 -0.000000071 0.000000062 36 1 -0.000000196 -0.000000316 0.000000065 37 1 0.000000816 0.000000057 0.000000226 38 1 0.000001052 -0.000000269 0.000000055 39 1 0.000001176 -0.000000283 0.000000390 40 1 0.000000375 0.000000102 0.000000203 41 1 0.000000240 -0.000000126 0.000000198 42 1 -0.000000968 0.000000396 -0.000000166 43 1 0.000000122 0.000000258 -0.000000580 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004148 RMS 0.000000932 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000001869 RMS 0.000000415 Search for a local minimum. Step number 22 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 DE= -4.91D-10 DEPred=-3.61D-10 R= 1.36D+00 Trust test= 1.36D+00 RLast= 2.01D-04 DXMaxT set to 9.62D-02 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 -1 1 0 -1 ITU= 1 0 Eigenvalues --- 0.00072 0.00330 0.00386 0.00589 0.01075 Eigenvalues --- 0.01256 0.01494 0.01544 0.01706 0.01796 Eigenvalues --- 0.01821 0.01875 0.02003 0.02030 0.02072 Eigenvalues --- 0.02075 0.02137 0.02142 0.02150 0.02178 Eigenvalues --- 0.02182 0.02196 0.02209 0.02215 0.02244 Eigenvalues --- 0.02289 0.02316 0.02361 0.02490 0.02522 Eigenvalues --- 0.02539 0.02916 0.03736 0.04644 0.04845 Eigenvalues --- 0.05539 0.06228 0.06430 0.07191 0.07439 Eigenvalues --- 0.07878 0.08279 0.09536 0.12597 0.12823 Eigenvalues --- 0.15530 0.15678 0.15889 0.15957 0.15984 Eigenvalues --- 0.15998 0.16002 0.16006 0.16020 0.16154 Eigenvalues --- 0.16414 0.16452 0.19172 0.21236 0.22040 Eigenvalues --- 0.22573 0.22948 0.23357 0.23605 0.23820 Eigenvalues --- 0.23874 0.24170 0.24330 0.24885 0.25016 Eigenvalues --- 0.25047 0.25064 0.25584 0.25872 0.26142 Eigenvalues --- 0.27844 0.28339 0.31846 0.33291 0.34281 Eigenvalues --- 0.34545 0.34753 0.34953 0.35221 0.35323 Eigenvalues --- 0.35368 0.35390 0.35464 0.35534 0.35721 Eigenvalues --- 0.35843 0.35899 0.36588 0.37305 0.39707 Eigenvalues --- 0.40503 0.41071 0.41207 0.41813 0.42473 Eigenvalues --- 0.43586 0.43890 0.44714 0.45547 0.46317 Eigenvalues --- 0.46408 0.46694 0.46830 0.47931 0.48975 Eigenvalues --- 0.49671 0.51080 0.51729 0.52411 0.53434 Eigenvalues --- 0.54148 0.54971 0.56024 0.56883 0.57324 Eigenvalues --- 0.60616 0.66731 1.26882 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 22 21 20 19 18 17 16 15 14 13 RFO step: Lambda=-1.40438840D-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= 7.16148558D-04 Quartic linear search produced a step of 0.27604. Iteration 1 RMS(Cart)= 0.00012445 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34964 -0.00000 -0.00000 -0.00000 -0.00001 3.34963 R2 3.19905 0.00000 -0.00000 0.00000 0.00000 3.19905 R3 2.53523 0.00000 0.00000 0.00000 0.00000 2.53523 R4 2.57473 0.00000 -0.00000 -0.00000 -0.00000 2.57472 R5 1.82569 0.00000 0.00000 0.00000 0.00001 1.82570 R6 2.66166 -0.00000 -0.00000 -0.00000 -0.00001 2.66165 R7 2.56728 -0.00000 -0.00000 -0.00000 -0.00000 2.56728 R8 2.49074 -0.00000 0.00000 0.00000 0.00000 2.49074 R9 2.55151 -0.00000 -0.00000 -0.00000 -0.00000 2.55151 R10 2.49369 0.00000 0.00000 0.00000 0.00000 2.49369 R11 2.54649 0.00000 -0.00000 -0.00000 -0.00000 2.54649 R12 2.71952 -0.00000 0.00000 0.00000 0.00000 2.71952 R13 2.52869 0.00000 0.00000 0.00000 0.00000 2.52869 R14 2.53698 -0.00000 -0.00000 -0.00000 -0.00000 2.53698 R15 2.19544 -0.00000 -0.00000 -0.00000 -0.00000 2.19544 R16 2.04366 -0.00000 0.00000 0.00000 0.00000 2.04366 R17 2.04156 -0.00000 0.00000 0.00000 0.00000 2.04156 R18 2.92169 0.00000 0.00000 0.00000 0.00001 2.92169 R19 2.05654 -0.00000 0.00000 0.00000 0.00000 2.05654 R20 2.06608 0.00000 0.00000 0.00000 0.00000 2.06608 R21 2.96323 0.00000 0.00000 0.00000 0.00000 2.96323 R22 2.78663 0.00000 -0.00000 0.00000 0.00000 2.78663 R23 2.64204 -0.00000 -0.00000 -0.00000 -0.00000 2.64204 R24 2.63674 0.00000 -0.00000 -0.00000 -0.00000 2.63674 R25 2.62110 0.00000 0.00000 0.00000 0.00000 2.62110 R26 2.04756 0.00000 0.00000 0.00000 0.00000 2.04756 R27 2.64241 -0.00000 -0.00000 -0.00000 -0.00000 2.64241 R28 2.59762 -0.00000 -0.00000 -0.00000 -0.00000 2.59762 R29 2.05770 0.00000 0.00000 0.00000 0.00000 2.05771 R30 2.57805 0.00000 0.00000 0.00000 0.00000 2.57805 R31 2.61850 -0.00000 -0.00000 -0.00000 -0.00000 2.61850 R32 2.05040 -0.00000 0.00000 -0.00000 -0.00000 2.05040 R33 2.63972 0.00000 0.00000 0.00000 0.00000 2.63972 R34 2.04347 -0.00000 0.00000 0.00000 0.00000 2.04347 R35 2.78015 0.00000 -0.00000 0.00000 0.00000 2.78015 R36 2.64716 0.00000 -0.00000 0.00000 0.00000 2.64716 R37 2.64797 0.00000 -0.00000 0.00000 0.00000 2.64797 R38 2.61788 -0.00000 0.00000 -0.00000 -0.00000 2.61788 R39 2.05026 0.00000 0.00000 0.00000 0.00000 2.05026 R40 2.64718 0.00000 -0.00000 0.00000 -0.00000 2.64718 R41 2.04947 0.00000 0.00000 0.00000 0.00000 2.04947 R42 2.64765 0.00000 -0.00000 -0.00000 -0.00000 2.64765 R43 2.70205 0.00000 0.00000 0.00000 0.00000 2.70205 R44 2.61718 -0.00000 0.00000 -0.00000 0.00000 2.61718 R45 2.04972 0.00000 0.00000 0.00000 0.00000 2.04972 R46 2.04894 -0.00000 0.00000 -0.00000 0.00000 2.04894 A1 1.55433 0.00000 0.00000 0.00000 0.00000 1.55433 A2 1.89892 0.00000 -0.00000 -0.00000 -0.00000 1.89891 A3 1.78666 0.00000 0.00000 0.00000 0.00000 1.78666 A4 1.78443 -0.00000 -0.00000 0.00000 0.00000 1.78443 A5 1.91566 0.00000 0.00000 -0.00000 0.00000 1.91566 A6 2.10921 -0.00000 0.00000 0.00000 0.00000 2.10921 A7 2.25738 -0.00000 -0.00000 -0.00000 -0.00000 2.25738 A8 1.95915 -0.00000 -0.00000 0.00000 0.00000 1.95915 A9 2.01219 0.00000 0.00000 -0.00000 -0.00000 2.01219 A10 2.15049 -0.00000 -0.00000 0.00000 -0.00000 2.15049 A11 2.12049 -0.00000 0.00000 -0.00000 0.00000 2.12049 A12 1.92582 -0.00000 -0.00000 -0.00000 -0.00000 1.92582 A13 2.21596 -0.00000 -0.00000 -0.00000 -0.00000 2.21596 A14 2.14140 0.00000 0.00000 0.00000 0.00000 2.14141 A15 1.95987 -0.00000 0.00000 0.00000 0.00000 1.95987 A16 1.87668 0.00000 -0.00000 -0.00000 -0.00000 1.87668 A17 1.91114 -0.00000 -0.00000 -0.00000 -0.00000 1.91114 A18 1.91981 -0.00000 -0.00000 -0.00000 -0.00000 1.91981 A19 1.88204 0.00000 0.00000 0.00000 0.00000 1.88204 A20 1.91428 0.00000 0.00000 0.00000 0.00000 1.91428 A21 1.83798 0.00000 0.00000 0.00000 0.00001 1.83799 A22 1.94782 -0.00000 -0.00000 -0.00000 -0.00000 1.94782 A23 1.95707 0.00000 0.00000 0.00000 0.00000 1.95707 A24 1.92968 -0.00000 -0.00000 -0.00001 -0.00001 1.92967 A25 1.95194 -0.00000 -0.00000 -0.00001 -0.00001 1.95193 A26 1.84170 0.00000 0.00000 0.00001 0.00002 1.84172 A27 2.09250 -0.00000 -0.00000 -0.00000 -0.00000 2.09250 A28 2.11945 0.00000 0.00000 0.00000 0.00000 2.11945 A29 2.06944 0.00000 0.00000 0.00000 0.00000 2.06944 A30 2.08147 -0.00000 -0.00000 -0.00000 -0.00000 2.08147 A31 2.13346 0.00000 0.00000 0.00000 0.00000 2.13346 A32 2.06592 -0.00000 -0.00000 -0.00000 -0.00000 2.06592 A33 2.06818 -0.00000 -0.00000 -0.00000 -0.00000 2.06818 A34 2.09065 -0.00000 -0.00000 -0.00000 -0.00000 2.09065 A35 2.12237 0.00000 0.00000 0.00000 0.00000 2.12237 A36 2.05277 -0.00000 -0.00000 -0.00000 -0.00000 2.05277 A37 2.07501 0.00000 0.00000 0.00000 0.00000 2.07501 A38 2.15285 -0.00000 0.00000 -0.00000 -0.00000 2.15285 A39 2.12600 0.00000 0.00000 0.00000 0.00001 2.12601 A40 2.06512 0.00000 0.00000 0.00000 0.00001 2.06513 A41 2.10840 -0.00000 0.00000 -0.00000 0.00000 2.10840 A42 2.10871 -0.00000 -0.00000 -0.00000 -0.00001 2.10871 A43 2.23091 -0.00000 -0.00000 -0.00000 -0.00000 2.23091 A44 2.04375 0.00000 0.00000 0.00000 0.00000 2.04375 A45 2.00842 -0.00000 -0.00000 -0.00000 -0.00000 2.00842 A46 1.96570 0.00000 0.00000 -0.00000 -0.00000 1.96570 A47 2.18988 0.00000 0.00000 0.00000 0.00000 2.18988 A48 2.12643 -0.00000 -0.00000 -0.00000 -0.00000 2.12643 A49 1.94550 -0.00000 -0.00000 -0.00000 -0.00000 1.94550 A50 2.10110 0.00000 0.00000 -0.00000 -0.00000 2.10110 A51 2.23655 0.00000 0.00000 0.00000 0.00000 2.23655 A52 2.00004 0.00000 0.00000 -0.00000 -0.00000 2.00004 A53 2.09297 -0.00000 -0.00000 -0.00000 -0.00000 2.09296 A54 2.19012 -0.00000 0.00000 0.00000 0.00000 2.19012 A55 2.12416 -0.00000 -0.00000 0.00000 0.00000 2.12416 A56 2.08058 0.00000 0.00000 -0.00000 -0.00000 2.08058 A57 2.07845 -0.00000 0.00000 -0.00000 -0.00000 2.07845 A58 2.10644 0.00000 -0.00000 0.00000 0.00000 2.10644 A59 2.10604 -0.00000 -0.00000 0.00000 0.00000 2.10604 A60 2.07068 0.00000 0.00000 -0.00000 -0.00000 2.07068 A61 2.09037 0.00000 0.00000 0.00000 0.00000 2.09037 A62 2.10123 -0.00000 0.00000 -0.00000 0.00000 2.10123 A63 2.09158 -0.00000 -0.00000 -0.00000 -0.00000 2.09158 A64 2.09427 -0.00000 -0.00000 -0.00000 -0.00000 2.09427 A65 2.09288 0.00000 0.00000 0.00000 0.00000 2.09288 A66 2.09603 -0.00000 -0.00000 0.00000 0.00000 2.09603 A67 2.09058 0.00000 0.00000 0.00000 0.00000 2.09058 A68 2.09131 -0.00000 -0.00000 -0.00000 -0.00000 2.09131 A69 2.10130 -0.00000 0.00000 -0.00000 -0.00000 2.10130 A70 2.10625 -0.00000 -0.00000 0.00000 0.00000 2.10625 A71 2.07558 0.00000 0.00000 -0.00000 -0.00000 2.07558 A72 2.10135 0.00000 0.00000 -0.00000 -0.00000 2.10135 A73 3.14040 -0.00000 0.00000 0.00000 0.00000 3.14041 A74 3.14141 -0.00000 0.00000 0.00000 0.00000 3.14141 D1 -0.00442 -0.00000 -0.00000 0.00000 0.00000 -0.00442 D2 3.08563 -0.00000 0.00000 0.00000 0.00001 3.08563 D3 -0.00208 0.00000 0.00000 -0.00000 0.00000 -0.00208 D4 3.13046 0.00000 -0.00000 0.00002 0.00002 3.13048 D5 -2.88183 0.00000 0.00001 0.00001 0.00001 -2.88182 D6 -0.78738 -0.00000 0.00000 -0.00000 0.00000 -0.78738 D7 1.27470 0.00000 0.00001 0.00001 0.00002 1.27472 D8 0.00288 0.00000 0.00000 0.00001 0.00001 0.00289 D9 3.13743 0.00000 -0.00000 0.00000 0.00000 3.13743 D10 -0.00579 -0.00000 0.00000 -0.00001 -0.00001 -0.00580 D11 3.13507 -0.00000 -0.00000 0.00000 -0.00000 3.13507 D12 -0.00475 -0.00000 0.00000 -0.00001 -0.00001 -0.00476 D13 -3.10413 -0.00000 0.00000 -0.00000 0.00000 -3.10413 D14 0.00114 -0.00000 -0.00000 0.00000 0.00000 0.00114 D15 -3.13354 0.00000 -0.00000 0.00001 0.00001 -3.13354 D16 0.00701 0.00000 -0.00000 0.00002 0.00001 0.00702 D17 -3.13388 0.00000 -0.00000 0.00000 0.00000 -3.13388 D18 3.10174 0.00000 -0.00000 0.00001 0.00000 3.10174 D19 -0.03916 -0.00000 -0.00000 -0.00001 -0.00001 -0.03916 D20 1.78400 -0.00000 0.00000 0.00001 0.00001 1.78401 D21 -0.33021 0.00000 0.00001 0.00001 0.00002 -0.33019 D22 -2.40906 0.00000 0.00001 0.00001 0.00002 -2.40905 D23 -1.30622 0.00000 0.00001 0.00002 0.00002 -1.30619 D24 2.86276 0.00000 0.00001 0.00002 0.00003 2.86279 D25 0.78391 0.00000 0.00001 0.00002 0.00003 0.78394 D26 0.00993 0.00000 0.00000 -0.00001 -0.00000 0.00993 D27 -3.08225 0.00000 -0.00000 -0.00001 -0.00001 -3.08226 D28 -0.01180 0.00000 -0.00000 0.00001 0.00001 -0.01179 D29 3.14092 -0.00000 0.00000 -0.00001 -0.00001 3.14092 D30 1.14422 -0.00000 0.00001 -0.00000 0.00000 1.14422 D31 -0.96218 0.00000 0.00001 0.00000 0.00001 -0.96217 D32 -3.00899 -0.00000 0.00001 -0.00000 0.00000 -3.00899 D33 -3.04972 -0.00000 0.00001 -0.00000 0.00000 -3.04972 D34 1.12707 0.00000 0.00001 -0.00000 0.00001 1.12707 D35 -0.91974 -0.00000 0.00001 -0.00001 -0.00000 -0.91974 D36 -0.96278 -0.00000 0.00001 -0.00000 0.00000 -0.96278 D37 -3.06918 0.00000 0.00001 -0.00000 0.00001 -3.06917 D38 1.16720 -0.00000 0.00001 -0.00001 0.00000 1.16720 D39 -0.05431 0.00000 -0.00000 -0.00001 -0.00001 -0.05432 D40 -3.13072 0.00000 -0.00000 -0.00001 -0.00002 -3.13074 D41 1.98530 0.00000 -0.00000 -0.00001 -0.00002 1.98529 D42 -1.09111 0.00000 -0.00001 -0.00001 -0.00002 -1.09113 D43 -2.18431 -0.00000 -0.00001 -0.00002 -0.00002 -2.18433 D44 1.02246 -0.00000 -0.00001 -0.00002 -0.00003 1.02243 D45 0.09719 0.00000 -0.00000 0.00001 0.00001 0.09719 D46 -3.02818 0.00000 -0.00000 0.00001 0.00000 -3.02817 D47 -1.96295 -0.00000 -0.00000 0.00001 0.00001 -1.96294 D48 1.19488 -0.00000 -0.00000 0.00001 0.00000 1.19488 D49 2.22122 0.00000 -0.00000 0.00002 0.00002 2.22123 D50 -0.90414 0.00000 -0.00000 0.00001 0.00001 -0.90413 D51 -3.10297 0.00000 -0.00000 0.00000 -0.00000 -3.10298 D52 -0.03606 -0.00000 -0.00000 -0.00000 -0.00001 -0.03607 D53 -0.02470 -0.00000 -0.00000 0.00000 -0.00000 -0.02470 D54 3.04222 -0.00000 -0.00000 -0.00000 -0.00001 3.04221 D55 0.06361 0.00000 -0.00000 0.00000 -0.00000 0.06361 D56 -3.12433 -0.00000 0.00000 -0.00001 -0.00000 -3.12433 D57 -3.01364 0.00000 -0.00000 0.00000 -0.00000 -3.01365 D58 0.08160 -0.00000 0.00000 -0.00001 -0.00000 0.08160 D59 -3.14080 0.00000 -0.00000 0.00000 0.00000 -3.14080 D60 -0.06693 0.00000 0.00000 0.00001 0.00001 -0.06693 D61 0.07257 0.00000 -0.00000 0.00001 0.00001 0.07258 D62 -3.13675 0.00000 0.00000 0.00001 0.00001 -3.13673 D63 -3.10947 -0.00000 0.00000 -0.00000 -0.00000 -3.10948 D64 0.10620 -0.00000 -0.00000 -0.00001 -0.00001 0.10620 D65 0.10070 -0.00000 -0.00000 -0.00001 -0.00001 0.10069 D66 -2.96681 -0.00000 -0.00000 -0.00001 -0.00002 -2.96683 D67 -0.04311 0.00000 0.00000 0.00001 0.00001 -0.04311 D68 3.02082 0.00000 0.00000 0.00001 0.00001 3.02084 D69 3.04658 -0.00000 0.00000 -0.00000 -0.00000 3.04657 D70 -0.04752 0.00000 -0.00000 0.00000 0.00000 -0.04752 D71 0.08377 -0.00000 -0.00001 -0.00000 -0.00001 0.08376 D72 -3.11383 -0.00000 -0.00000 -0.00000 -0.00001 -3.11384 D73 -3.07377 0.00000 -0.00001 -0.00000 -0.00001 -3.07378 D74 0.01181 -0.00000 -0.00000 -0.00000 -0.00000 0.01181 D75 0.00833 -0.00000 -0.00000 -0.00000 -0.00001 0.00832 D76 3.13808 0.00000 -0.00000 0.00001 0.00001 3.13808 D77 -3.12333 -0.00000 0.00000 -0.00003 -0.00003 -3.12336 D78 0.00641 0.00000 0.00000 -0.00001 -0.00001 0.00640 D79 -3.06490 -0.00000 0.00002 -0.00021 -0.00019 -3.06510 D80 0.07619 -0.00000 0.00002 -0.00021 -0.00019 0.07601 D81 0.08911 -0.00000 0.00002 -0.00023 -0.00021 0.08891 D82 -3.05297 -0.00000 0.00002 -0.00022 -0.00020 -3.05318 D83 -3.13872 0.00000 0.00000 -0.00001 -0.00000 -3.13873 D84 0.00993 0.00000 0.00000 -0.00002 -0.00002 0.00991 D85 0.00336 -0.00000 0.00000 -0.00001 -0.00001 0.00336 D86 -3.13117 -0.00000 0.00000 -0.00003 -0.00002 -3.13119 D87 3.13903 0.00000 -0.00000 0.00000 0.00000 3.13903 D88 -0.00164 -0.00000 -0.00000 0.00000 0.00000 -0.00163 D89 -0.00305 0.00000 -0.00000 0.00001 0.00001 -0.00304 D90 3.13947 -0.00000 -0.00000 0.00001 0.00001 3.13948 D91 -0.00126 -0.00000 -0.00000 0.00000 0.00000 -0.00126 D92 -3.14038 0.00000 0.00000 -0.00000 -0.00000 -3.14038 D93 3.13341 -0.00000 -0.00000 0.00002 0.00002 3.13342 D94 -0.00571 0.00000 -0.00000 0.00001 0.00001 -0.00569 D95 -0.00119 0.00000 -0.00000 0.00000 0.00000 -0.00119 D96 -3.14159 0.00000 -0.00000 -0.00000 -0.00000 -3.14159 D97 3.13793 -0.00000 -0.00000 0.00001 0.00001 3.13794 D98 -0.00246 0.00000 -0.00000 0.00001 0.00001 -0.00246 D99 0.00151 0.00000 0.00000 -0.00000 -0.00000 0.00150 D100 -3.14085 -0.00000 0.00000 -0.00000 -0.00000 -3.14085 D101 -3.14129 0.00000 0.00000 -0.00000 -0.00000 -3.14129 D102 -0.00045 -0.00000 -0.00000 0.00000 0.00000 -0.00045 D103 0.00063 -0.00000 0.00000 -0.00000 -0.00000 0.00063 D104 3.14129 0.00000 0.00000 -0.00000 -0.00000 3.14129 D105 -3.14019 -0.00000 0.00000 -0.00000 -0.00000 -3.14020 D106 0.00046 0.00000 0.00000 -0.00000 -0.00000 0.00045 Item Value Threshold Converged? Maximum Force 0.000002 0.000002 NO RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000756 0.000006 NO RMS Displacement 0.000124 0.000004 NO Predicted change in Energy=-1.102787D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.191462 5.345258 7.724064 2 9 0 -0.334214 7.412689 1.482962 3 9 0 2.978245 10.160494 4.813245 4 8 0 2.743942 5.924564 5.047901 5 1 0 1.795097 5.746311 5.011814 6 7 0 5.128448 6.101792 1.595803 7 7 0 4.904488 8.157313 2.514170 8 7 0 4.749513 7.197788 3.451369 9 7 0 1.894242 7.714405 8.751840 10 7 0 -0.119109 9.172648 15.934185 11 6 0 5.129616 7.449372 1.423530 12 6 0 4.881106 5.982193 2.884895 13 6 0 4.434575 7.540362 4.813165 14 6 0 2.941076 7.315869 5.144023 15 6 0 2.029989 8.099008 4.136316 16 6 0 1.211847 7.396895 3.246154 17 6 0 0.446046 8.101716 2.329303 18 6 0 0.411121 9.499575 2.324542 19 6 0 1.256904 10.161000 3.182849 20 6 0 2.069552 9.491078 4.050014 21 6 0 2.590801 7.835696 6.478785 22 6 0 2.218888 7.113332 7.601234 23 6 0 1.743284 5.493097 9.349815 24 6 0 1.636318 6.832737 9.730859 25 6 0 1.262152 7.312341 11.070405 26 6 0 1.073242 6.430184 12.142037 27 6 0 0.717703 6.904546 13.394114 28 6 0 0.546148 8.280432 13.593675 29 6 0 0.735543 9.171524 12.529202 30 6 0 1.090543 8.686956 11.281298 31 6 0 0.179207 8.773405 14.884737 32 1 0 5.307472 7.924319 0.468361 33 1 0 4.788427 5.063730 3.446136 34 1 0 1.203764 6.314406 3.199586 35 1 0 -0.324490 10.005306 1.701008 36 1 0 2.608443 8.912609 6.610048 37 1 0 1.569990 4.611614 9.951719 38 1 0 1.208784 5.361877 12.009881 39 1 0 0.573778 6.217312 14.220677 40 1 0 0.602657 10.236393 12.686977 41 1 0 1.239367 9.367529 10.450471 42 1 0 4.694093 8.587533 4.956078 43 1 0 5.024946 6.918793 5.491746 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.043058 0.000000 3 F 5.681408 5.441839 0.000000 4 O 2.793327 4.939469 4.248890 0.000000 5 H 2.770243 4.445624 4.574307 0.966118 0.000000 6 N 6.837676 5.618884 5.607885 4.199317 4.786097 7 N 6.512385 5.390905 3.606785 4.009105 4.660415 8 N 5.313324 5.455739 3.710758 2.862224 3.642848 9 N 2.599524 7.608787 4.761401 4.200557 4.227413 10 N 9.348462 14.559587 11.586403 11.715728 11.606126 11 C 7.263385 5.464276 4.844456 4.599189 5.186059 12 C 5.572919 5.586707 4.979720 3.041281 3.755380 13 C 4.280581 5.817895 2.997664 2.350350 3.197644 14 C 3.331942 4.913275 2.864034 1.408485 1.947886 15 C 4.525611 3.619499 2.367942 2.463519 2.521280 16 C 5.022005 2.345080 3.635026 2.785923 2.486395 17 C 6.304600 1.341587 4.101289 4.172660 3.816246 18 C 7.041506 2.370416 3.636013 5.063541 4.819108 19 C 6.684864 3.602011 2.370909 4.861799 4.808767 20 C 5.540878 4.085040 1.362484 3.764386 3.876036 21 C 2.812912 5.804558 2.885970 2.392343 2.674075 22 C 1.772548 6.636354 4.199370 2.865024 2.958622 23 C 1.692864 8.359917 6.624968 4.437786 4.345694 24 C 2.558907 8.499832 6.087501 4.897112 4.845092 25 C 3.991370 9.719954 7.085830 6.355484 6.280366 26 C 4.684652 10.796394 8.441293 7.305727 7.199225 27 C 6.062410 11.968303 9.452119 8.644378 8.530254 28 C 6.765696 12.173635 9.302993 9.132944 9.034931 29 C 6.312636 11.236427 8.095910 8.399183 8.328617 30 C 5.003288 9.983040 6.897133 7.015681 6.960620 31 C 8.190031 13.480457 10.544836 10.557324 10.452225 32 H 8.307003 5.754980 5.413298 5.616306 6.141943 33 H 5.012400 5.967672 5.578777 2.736167 3.446345 34 H 4.731352 2.553116 4.532667 2.437292 1.989114 35 H 8.020179 2.601789 4.540723 6.104869 5.795958 36 H 3.760439 6.098852 2.218664 3.374474 3.638863 37 H 2.426295 9.120957 7.692669 5.210511 5.073547 38 H 4.397063 10.835252 8.828889 7.151398 7.033100 39 H 6.751546 12.825863 10.479977 9.430543 9.301432 40 H 7.146889 11.592282 8.224648 9.029533 8.971671 41 H 4.951611 9.312023 5.952378 6.580693 6.557518 42 H 4.943405 6.223076 2.332111 3.301958 4.059535 43 H 3.935465 6.710803 3.893324 2.527542 3.469434 6 7 8 9 10 6 N 0.000000 7 N 2.262459 0.000000 8 N 2.188133 1.350203 0.000000 9 N 8.016824 6.940193 6.042719 0.000000 10 N 15.574216 14.365383 13.543420 7.600404 0.000000 11 C 1.358547 1.319605 2.078438 8.015111 15.526683 12 C 1.318044 2.206610 1.347546 6.807566 14.334055 13 C 3.591986 2.426278 1.439108 4.690068 12.127550 14 C 4.341480 3.388088 2.479811 3.777702 11.368375 15 C 4.477000 3.301136 2.945702 4.633510 12.039977 16 C 4.443053 3.840525 3.549202 5.556892 12.880639 17 C 5.144182 4.462620 4.538276 6.595170 13.658665 18 C 5.859110 4.693397 5.038810 6.833494 13.623891 19 C 5.829643 4.215064 4.588142 6.116019 12.863390 20 C 5.183363 3.489213 3.577673 5.029360 12.088223 21 C 5.769713 4.601604 3.772560 2.380480 9.926512 22 C 6.749367 5.846415 4.861335 1.338124 8.896352 23 C 8.482603 7.988574 6.836304 2.305336 7.769268 24 C 8.883040 8.032188 7.018350 1.342514 6.858422 25 C 10.304453 9.337545 8.380006 2.436583 5.387484 26 C 11.303786 10.505106 9.467412 3.717082 4.829410 27 C 12.621380 11.724836 10.733110 4.857039 3.506637 28 C 13.026622 11.906541 11.032079 5.057777 2.591641 29 C 12.176210 10.895393 10.120011 4.211205 3.510604 30 C 10.807246 9.575450 8.770033 2.826650 4.832029 31 C 14.430117 13.256650 12.413386 6.455637 1.161778 32 H 2.150530 2.098098 3.120497 8.961597 16.437695 33 H 2.148701 3.232999 2.134419 6.599460 14.032765 34 H 4.245053 4.190639 3.662799 5.767519 13.118291 35 H 6.706939 5.605223 6.057345 7.738555 14.258991 36 H 6.276446 4.755892 4.183544 2.555983 9.718369 37 H 9.203509 8.888644 7.684543 3.342478 7.710122 38 H 11.151873 10.566041 9.442216 4.076650 5.628982 39 H 13.421841 12.631745 11.592070 5.821778 3.485715 40 H 12.672484 11.238965 10.570051 4.849116 3.492400 41 H 10.207602 8.825113 8.125043 2.459071 5.652836 42 H 4.202264 2.488428 2.049051 4.796803 12.001171 43 H 3.982032 3.227135 2.077701 4.589391 11.856883 11 12 13 14 15 11 C 0.000000 12 C 2.085655 0.000000 13 C 3.461356 2.519029 0.000000 14 C 4.318518 3.262831 1.546093 0.000000 15 C 4.170002 3.765080 2.559736 1.568076 0.000000 16 C 4.321299 3.949095 3.586375 2.568795 1.398108 17 C 4.814749 4.946799 4.732131 3.842575 2.402952 18 C 5.222964 5.715482 5.120542 4.372496 2.804433 19 C 5.044406 5.539499 4.429816 3.844140 2.399702 20 C 4.520063 4.644848 3.159276 2.586106 1.395303 21 C 5.670135 4.647259 2.502202 1.474619 2.423016 22 C 6.837345 5.532697 3.586775 2.569137 3.607340 23 C 8.838566 7.202801 5.658228 4.737710 5.835542 24 C 9.033000 7.623602 5.702165 4.793211 5.749551 25 C 10.394144 9.048132 7.019210 6.159610 7.020684 26 C 11.505620 10.019741 8.139006 7.296947 8.233584 27 C 12.769365 11.341444 9.372944 8.554330 9.426328 28 C 13.031165 11.779293 9.631455 8.835309 9.574777 29 C 12.066881 10.971335 8.710956 7.927717 8.559581 30 C 10.724799 9.601235 7.371158 6.555189 7.230423 31 C 14.403600 13.186923 11.002959 10.229068 10.927432 32 H 1.081460 3.129421 4.448224 5.275591 4.922022 33 H 3.146208 1.080349 2.850910 3.371595 4.159116 34 H 4.455877 3.705704 3.813758 2.793209 2.178283 35 H 6.029683 6.684704 6.197595 5.454480 3.886936 36 H 5.949566 5.256339 2.906305 2.193046 2.667566 37 H 9.667151 7.923508 6.571769 5.683908 6.796502 38 H 11.480478 9.855766 8.181946 7.345674 8.376115 39 H 13.639670 12.128822 10.254633 9.444394 10.361259 40 H 12.454962 11.510177 9.162374 8.419847 8.928578 41 H 10.014940 9.053215 6.732541 5.938309 6.488666 42 H 3.736842 3.333552 1.088274 2.173826 2.829862 43 H 4.104004 2.773731 1.093324 2.149672 3.492831 16 17 18 19 20 16 C 0.000000 17 C 1.387026 0.000000 18 C 2.431418 1.398303 0.000000 19 C 2.765197 2.372063 1.374599 0.000000 20 C 2.401551 2.743528 2.393266 1.364247 0.000000 21 C 3.541746 4.678562 4.977674 4.248472 2.985116 22 C 4.478980 5.649171 6.066767 5.453056 4.276347 23 C 6.415727 7.601008 8.196401 7.749668 6.646668 24 C 6.523024 7.603295 7.966597 7.355116 6.287008 25 C 7.824869 8.814534 9.055295 8.386204 7.394908 26 C 8.949328 9.973823 10.307413 9.706686 8.708762 27 C 10.171906 11.132702 11.373811 10.731503 9.789271 28 C 10.406487 11.266235 11.335691 10.603160 9.740014 29 C 9.463147 10.259934 10.215085 9.413033 8.589431 30 C 8.138950 8.994226 9.019171 8.233186 7.341426 31 C 11.765106 12.576219 12.583306 11.833048 11.021782 32 H 4.976792 5.208458 5.468189 5.364540 5.076130 33 H 4.274995 5.415990 6.332101 6.206701 5.230522 34 H 1.083521 2.127441 3.396952 3.846997 3.400597 35 H 3.398767 2.147589 1.088891 2.172764 3.393185 36 H 3.945079 4.863979 4.851630 3.889836 2.679328 37 H 7.269846 8.458445 9.132851 8.758499 7.673907 38 H 8.996900 10.089702 10.562320 10.047407 9.008368 39 H 11.056161 12.040435 12.341708 11.741081 10.788757 40 H 9.877399 10.576521 10.390364 9.526919 8.792292 41 H 7.469025 8.257422 8.169098 7.310830 6.455255 42 H 4.058016 5.018155 5.108880 4.175454 2.919857 43 H 4.450953 5.689172 6.162710 5.480972 4.174876 21 22 23 24 25 21 C 0.000000 22 C 1.385649 0.000000 23 C 3.801167 2.430822 0.000000 24 C 3.534537 2.225629 1.396879 0.000000 25 C 4.808552 3.604177 2.549817 1.471191 0.000000 26 C 6.029168 4.732661 3.020528 2.508561 1.400815 27 C 7.224770 5.987871 4.404583 3.777359 2.421228 28 C 7.416202 6.330050 5.216581 4.266807 2.795846 29 C 6.467918 5.542683 4.965367 3.756600 2.421150 30 C 5.102896 4.158404 3.789121 2.477875 1.401247 31 C 8.795175 7.743743 6.621338 5.696650 4.225708 32 H 6.596465 7.815045 9.873931 10.023113 11.364086 33 H 4.659433 5.297947 6.656627 7.250029 8.695996 34 H 3.871865 4.587294 6.228238 6.566072 7.934045 35 H 6.002774 7.045918 9.118113 8.853727 9.876998 36 H 1.085027 2.090838 4.466306 3.874321 4.926270 37 H 4.847476 3.493485 1.081355 2.233061 2.939412 38 H 6.214722 4.850161 2.716405 2.745934 2.165588 39 H 8.162380 6.879409 5.061376 4.654697 3.405461 40 H 6.946777 6.183082 5.910714 4.625145 3.405631 41 H 4.466226 3.762847 4.059138 2.664692 2.146773 42 H 2.703282 3.911107 6.130884 5.935304 7.126662 43 H 2.782088 3.515928 5.261807 5.427733 6.740543 26 27 28 29 30 26 C 0.000000 27 C 1.385324 0.000000 28 C 2.410083 1.400828 0.000000 29 C 2.789065 2.426433 1.401077 0.000000 30 C 2.415407 2.789262 2.410127 1.384953 0.000000 31 C 3.716502 2.450422 1.429863 2.452866 3.717899 32 H 12.507432 13.754308 13.966778 12.958470 11.631153 33 H 9.554501 10.905121 11.459348 10.761131 9.391054 34 H 8.944152 10.223156 10.598811 9.768525 8.423532 35 H 11.124309 12.142060 12.048599 10.911859 9.773553 36 H 6.254772 7.323303 7.309156 6.213789 4.916861 37 H 2.889887 4.223033 5.269945 5.304007 4.313474 38 H 1.084950 2.130044 3.386067 3.873894 3.406019 39 H 2.148377 1.084533 2.156470 3.408024 3.873776 40 H 3.873712 3.408003 2.156636 1.084666 2.148190 41 H 3.393669 3.873429 3.397361 2.147878 1.084252 42 H 8.330829 9.478637 9.586858 8.565242 7.280376 43 H 7.751198 8.999997 9.357080 8.543978 7.219753 31 32 33 34 35 31 C 0.000000 32 H 15.324880 0.000000 33 H 12.878206 4.161672 0.000000 34 H 11.984955 5.185733 3.804575 0.000000 35 H 13.250736 6.129349 7.321651 4.266620 0.000000 36 H 8.625024 6.780987 5.438432 4.511655 5.821921 37 H 6.602230 10.718062 7.272232 6.973157 10.037689 38 H 4.578575 12.512875 9.286575 8.861638 11.409874 39 H 2.670257 14.644041 11.626898 11.039509 13.110985 40 H 2.673909 13.295697 11.387285 10.283672 11.027445 41 H 4.597786 10.875424 8.954285 7.867539 8.910978 42 H 10.908575 4.577739 3.834841 4.520483 6.147499 43 H 10.730752 5.130819 2.771592 4.496745 7.246567 36 37 38 39 40 36 H 0.000000 37 H 5.544701 0.000000 38 H 6.612484 2.220224 0.000000 39 H 8.326234 4.668480 2.454103 0.000000 40 H 6.534880 6.328942 4.958504 4.301870 0.000000 41 H 4.102459 4.793411 4.298598 4.957957 2.482395 42 H 2.681646 7.108050 8.503433 10.412864 8.900864 43 H 3.326467 6.095174 7.711884 9.823401 9.073834 41 42 43 41 H 0.000000 42 H 6.536962 0.000000 43 H 6.701930 1.783563 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): 0.3177080 0.0584340 0.0553673 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 2805.3618374889 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 : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.92D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-102033.chk" B after Tr= 0.000166 -0.000099 0.000055 Rot= 1.000000 0.000002 -0.000001 -0.000006 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36834048. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1756. Iteration 1 A*A^-1 deviation from orthogonality is 2.78D-15 for 2928 549. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 741. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2816 1248. Error on total polarization charges = 0.00580 SCF Done: E(RPBE1PBE) = -1753.08832305 A.U. after 6 cycles NFock= 6 Conv=0.43D-08 -V/T= 2.0069 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 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 0.000000454 -0.000000373 -0.000000558 2 9 -0.000000626 -0.000000273 0.000000804 3 9 -0.000000010 0.000000947 0.000000416 4 8 -0.000001170 -0.000000451 0.000000214 5 1 0.000001076 -0.000000033 -0.000000131 6 7 -0.000001567 0.000000382 0.000000261 7 7 -0.000000115 0.000000928 -0.000000015 8 7 -0.000001377 0.000000570 -0.000000293 9 7 -0.000000056 0.000000240 0.000000750 10 7 0.000000815 -0.000000257 0.000000485 11 6 -0.000000408 -0.000000189 -0.000000357 12 6 0.000000700 -0.000000483 -0.000000885 13 6 0.000000153 0.000000919 -0.000000957 14 6 0.000000333 -0.000001106 0.000000158 15 6 -0.000001233 0.000001380 -0.000001097 16 6 -0.000000229 -0.000000953 0.000000829 17 6 -0.000001011 -0.000000604 -0.000000176 18 6 -0.000001372 -0.000000128 0.000000220 19 6 -0.000000445 0.000000386 0.000000159 20 6 -0.000001635 -0.000001141 -0.000000706 21 6 -0.000000072 0.000000716 0.000001269 22 6 0.000000354 -0.000000314 -0.000000827 23 6 0.000000487 -0.000000351 0.000001150 24 6 0.000000939 0.000000145 -0.000001456 25 6 0.000000584 -0.000000653 0.000000415 26 6 0.000000741 -0.000000252 0.000001011 27 6 0.000001194 -0.000001031 -0.000000281 28 6 0.000000456 0.000000351 0.000000994 29 6 0.000000707 -0.000000155 -0.000000513 30 6 0.000000103 0.000001105 0.000000742 31 6 0.000001447 -0.000000359 -0.000000730 32 1 -0.000001055 0.000000447 -0.000000080 33 1 0.000000008 0.000000447 -0.000000625 34 1 -0.000000046 -0.000000088 -0.000000108 35 1 -0.000000696 -0.000000364 0.000000194 36 1 -0.000000095 -0.000000150 -0.000000189 37 1 0.000000840 0.000000282 -0.000000011 38 1 0.000000993 0.000000175 0.000000238 39 1 0.000001236 -0.000000110 0.000000061 40 1 0.000000420 -0.000000209 0.000000085 41 1 0.000000176 -0.000000207 0.000000305 42 1 -0.000000668 0.000000199 -0.000000153 43 1 -0.000000331 0.000000612 -0.000000612 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001635 RMS 0.000000681 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000001363 RMS 0.000000291 Search for a local minimum. Step number 23 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 DE= -1.31D-10 DEPred=-1.10D-10 R= 1.19D+00 Trust test= 1.19D+00 RLast= 4.13D-04 DXMaxT set to 9.62D-02 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 -1 1 0 ITU= -1 1 0 Eigenvalues --- 0.00079 0.00322 0.00410 0.00581 0.01058 Eigenvalues --- 0.01246 0.01497 0.01546 0.01725 0.01796 Eigenvalues --- 0.01821 0.01877 0.01935 0.02030 0.02071 Eigenvalues --- 0.02075 0.02090 0.02138 0.02143 0.02176 Eigenvalues --- 0.02179 0.02184 0.02209 0.02215 0.02236 Eigenvalues --- 0.02287 0.02297 0.02361 0.02488 0.02522 Eigenvalues --- 0.02523 0.03220 0.03663 0.04669 0.04832 Eigenvalues --- 0.05534 0.06208 0.06436 0.07168 0.07359 Eigenvalues --- 0.07879 0.08282 0.09499 0.12578 0.12781 Eigenvalues --- 0.15357 0.15663 0.15835 0.15952 0.15984 Eigenvalues --- 0.15998 0.16002 0.16006 0.16034 0.16119 Eigenvalues --- 0.16387 0.16470 0.19162 0.20802 0.22032 Eigenvalues --- 0.22533 0.22921 0.23232 0.23608 0.23849 Eigenvalues --- 0.23871 0.24182 0.24359 0.24869 0.25037 Eigenvalues --- 0.25044 0.25069 0.25453 0.25872 0.26133 Eigenvalues --- 0.27695 0.28336 0.31886 0.33294 0.34212 Eigenvalues --- 0.34432 0.34688 0.34957 0.35216 0.35326 Eigenvalues --- 0.35367 0.35399 0.35465 0.35535 0.35716 Eigenvalues --- 0.35851 0.35901 0.36627 0.36803 0.39725 Eigenvalues --- 0.40403 0.40746 0.41366 0.41863 0.42468 Eigenvalues --- 0.43635 0.43977 0.44660 0.45540 0.46299 Eigenvalues --- 0.46366 0.46703 0.46746 0.48133 0.49010 Eigenvalues --- 0.49526 0.50886 0.51640 0.52411 0.53306 Eigenvalues --- 0.53649 0.54376 0.55358 0.56875 0.59093 Eigenvalues --- 0.60982 0.66328 1.26975 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 23 22 21 20 19 18 17 16 15 14 RFO step: Lambda=-5.64115126D-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. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.30291 0.69709 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00008935 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34963 0.00000 0.00000 -0.00000 -0.00000 3.34963 R2 3.19905 0.00000 -0.00000 0.00000 0.00000 3.19905 R3 2.53523 -0.00000 -0.00000 0.00000 0.00000 2.53523 R4 2.57472 0.00000 0.00000 -0.00000 0.00000 2.57472 R5 1.82570 -0.00000 -0.00000 0.00000 0.00000 1.82570 R6 2.66165 0.00000 0.00000 -0.00001 -0.00000 2.66165 R7 2.56728 -0.00000 0.00000 -0.00000 -0.00000 2.56728 R8 2.49074 -0.00000 -0.00000 0.00000 -0.00000 2.49074 R9 2.55151 -0.00000 0.00000 -0.00000 -0.00000 2.55151 R10 2.49369 0.00000 -0.00000 0.00000 0.00000 2.49369 R11 2.54649 0.00000 0.00000 0.00000 0.00000 2.54649 R12 2.71952 -0.00000 -0.00000 -0.00000 -0.00000 2.71952 R13 2.52869 0.00000 -0.00000 0.00000 0.00000 2.52869 R14 2.53698 -0.00000 0.00000 -0.00000 -0.00000 2.53698 R15 2.19544 0.00000 0.00000 -0.00000 -0.00000 2.19544 R16 2.04366 -0.00000 -0.00000 0.00000 -0.00000 2.04366 R17 2.04156 -0.00000 -0.00000 0.00000 -0.00000 2.04156 R18 2.92169 -0.00000 -0.00000 0.00001 0.00000 2.92169 R19 2.05654 -0.00000 -0.00000 0.00000 -0.00000 2.05654 R20 2.06608 -0.00000 -0.00000 0.00000 -0.00000 2.06608 R21 2.96323 0.00000 -0.00000 0.00001 0.00000 2.96324 R22 2.78663 0.00000 -0.00000 0.00000 0.00000 2.78663 R23 2.64204 -0.00000 0.00000 -0.00000 -0.00000 2.64204 R24 2.63674 0.00000 0.00000 -0.00000 -0.00000 2.63674 R25 2.62110 0.00000 -0.00000 0.00000 0.00000 2.62110 R26 2.04756 -0.00000 -0.00000 0.00000 0.00000 2.04756 R27 2.64241 0.00000 0.00000 -0.00000 -0.00000 2.64241 R28 2.59762 0.00000 0.00000 -0.00000 0.00000 2.59762 R29 2.05771 -0.00000 -0.00000 0.00000 -0.00000 2.05770 R30 2.57805 -0.00000 -0.00000 0.00000 0.00000 2.57805 R31 2.61850 -0.00000 0.00000 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1.78443 -0.00000 -0.00000 -0.00000 -0.00000 1.78443 A5 1.91566 0.00000 -0.00000 0.00000 0.00000 1.91566 A6 2.10921 -0.00000 -0.00000 0.00000 -0.00000 2.10921 A7 2.25738 0.00000 0.00000 -0.00000 -0.00000 2.25738 A8 1.95915 -0.00000 -0.00000 -0.00000 -0.00000 1.95915 A9 2.01219 0.00000 0.00000 0.00000 0.00000 2.01219 A10 2.15049 0.00000 0.00000 0.00000 0.00000 2.15049 A11 2.12049 -0.00000 -0.00000 -0.00000 -0.00000 2.12049 A12 1.92582 -0.00000 0.00000 -0.00000 -0.00000 1.92582 A13 2.21596 -0.00000 0.00000 -0.00000 -0.00000 2.21596 A14 2.14141 0.00000 -0.00000 0.00001 0.00000 2.14141 A15 1.95987 -0.00000 -0.00000 -0.00000 -0.00000 1.95987 A16 1.87668 0.00000 0.00000 0.00000 0.00000 1.87668 A17 1.91114 0.00000 0.00000 -0.00000 -0.00000 1.91114 A18 1.91981 -0.00000 0.00000 -0.00000 -0.00000 1.91981 A19 1.88204 -0.00000 -0.00000 0.00000 -0.00000 1.88204 A20 1.91428 -0.00000 -0.00000 0.00000 0.00000 1.91428 A21 1.83799 0.00000 -0.00000 0.00001 0.00000 1.83799 A22 1.94782 0.00000 0.00000 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0.00000 0.00001 -0.00001 -0.00000 -3.13074 D41 1.98529 0.00000 0.00001 -0.00002 -0.00001 1.98528 D42 -1.09113 0.00000 0.00001 -0.00002 -0.00000 -1.09113 D43 -2.18433 -0.00000 0.00002 -0.00003 -0.00001 -2.18434 D44 1.02243 0.00000 0.00002 -0.00003 -0.00001 1.02243 D45 0.09719 -0.00000 -0.00000 0.00000 -0.00000 0.09719 D46 -3.02817 -0.00000 -0.00000 -0.00000 -0.00000 -3.02818 D47 -1.96294 -0.00000 -0.00000 0.00000 -0.00000 -1.96294 D48 1.19488 -0.00000 -0.00000 -0.00000 -0.00001 1.19488 D49 2.22123 0.00000 -0.00001 0.00001 0.00000 2.22123 D50 -0.90413 0.00000 -0.00001 0.00001 -0.00000 -0.90413 D51 -3.10298 -0.00000 0.00000 -0.00000 0.00000 -3.10298 D52 -0.03607 -0.00000 0.00001 -0.00001 -0.00001 -0.03607 D53 -0.02470 -0.00000 0.00000 -0.00000 -0.00000 -0.02470 D54 3.04221 -0.00000 0.00000 -0.00001 -0.00001 3.04220 D55 0.06361 -0.00000 0.00000 -0.00000 -0.00000 0.06360 D56 -3.12433 -0.00000 0.00000 -0.00001 -0.00001 -3.12434 D57 -3.01365 0.00000 0.00000 -0.00000 -0.00000 -3.01365 D58 0.08160 -0.00000 0.00000 -0.00001 -0.00001 0.08159 D59 -3.14080 0.00000 -0.00000 0.00000 0.00000 -3.14080 D60 -0.06693 0.00000 -0.00001 0.00001 0.00001 -0.06692 D61 0.07258 0.00000 -0.00000 0.00001 0.00001 0.07259 D62 -3.13673 0.00000 -0.00001 0.00002 0.00001 -3.13672 D63 -3.10948 -0.00000 0.00000 -0.00001 -0.00000 -3.10948 D64 0.10620 -0.00000 0.00001 -0.00002 -0.00001 0.10619 D65 0.10069 -0.00000 0.00001 -0.00002 -0.00001 0.10068 D66 -2.96683 -0.00000 0.00001 -0.00003 -0.00001 -2.96684 D67 -0.04311 -0.00000 -0.00001 0.00001 0.00000 -0.04310 D68 3.02084 0.00000 -0.00001 0.00002 0.00001 3.02084 D69 3.04657 0.00000 0.00000 0.00000 0.00000 3.04657 D70 -0.04752 0.00000 -0.00000 0.00000 0.00000 -0.04752 D71 0.08376 0.00000 0.00001 -0.00001 -0.00000 0.08375 D72 -3.11384 0.00000 0.00001 -0.00001 -0.00001 -3.11384 D73 -3.07378 0.00000 0.00001 -0.00001 -0.00000 -3.07379 D74 0.01181 0.00000 0.00000 -0.00001 -0.00001 0.01180 D75 0.00832 -0.00000 0.00000 -0.00000 0.00000 0.00832 D76 3.13808 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-0.00000 -0.00001 -0.00570 D95 -0.00119 -0.00000 -0.00000 -0.00000 -0.00000 -0.00119 D96 -3.14159 -0.00000 0.00000 -0.00000 -0.00000 -3.14159 D97 3.13794 0.00000 -0.00001 -0.00000 -0.00001 3.13794 D98 -0.00246 -0.00000 -0.00000 -0.00000 -0.00000 -0.00246 D99 0.00150 -0.00000 0.00000 0.00000 0.00000 0.00151 D100 -3.14085 -0.00000 0.00000 -0.00000 0.00000 -3.14085 D101 -3.14129 -0.00000 0.00000 0.00000 0.00000 -3.14129 D102 -0.00045 -0.00000 -0.00000 -0.00000 -0.00000 -0.00045 D103 0.00063 0.00000 0.00000 -0.00000 0.00000 0.00063 D104 3.14129 -0.00000 0.00000 0.00000 0.00000 3.14129 D105 -3.14020 0.00000 0.00000 0.00000 0.00000 -3.14020 D106 0.00045 -0.00000 0.00000 0.00000 0.00000 0.00046 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000553 0.000006 NO RMS Displacement 0.000089 0.000004 NO Predicted change in Energy=-9.147443D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.191399 5.345260 7.724051 2 9 0 -0.334191 7.412747 1.482935 3 9 0 2.978273 10.160500 4.813258 4 8 0 2.743905 5.924568 5.047899 5 1 0 1.795058 5.746333 5.011792 6 7 0 5.128413 6.101754 1.595812 7 7 0 4.904517 8.157279 2.514183 8 7 0 4.749506 7.197758 3.451379 9 7 0 1.894241 7.714410 8.751844 10 7 0 -0.119097 9.172628 15.934199 11 6 0 5.129624 7.449333 1.423543 12 6 0 4.881070 5.982159 2.884904 13 6 0 4.434569 7.540339 4.813173 14 6 0 2.941065 7.315868 5.144025 15 6 0 2.029997 8.099027 4.136311 16 6 0 1.211855 7.396927 3.246141 17 6 0 0.446072 8.101761 2.329283 18 6 0 0.411173 9.499620 2.324519 19 6 0 1.256955 10.161032 3.182837 20 6 0 2.069581 9.491096 4.050014 21 6 0 2.590798 7.835698 6.478789 22 6 0 2.218869 7.113334 7.601233 23 6 0 1.743236 5.493100 9.349807 24 6 0 1.636304 6.832741 9.730858 25 6 0 1.262151 7.312343 11.070408 26 6 0 1.073400 6.430195 12.142076 27 6 0 0.717865 6.904551 13.394155 28 6 0 0.546155 8.280423 13.593684 29 6 0 0.735395 9.171506 12.529176 30 6 0 1.090391 8.686944 11.281270 31 6 0 0.179218 8.773391 14.884748 32 1 0 5.307496 7.924278 0.468375 33 1 0 4.788363 5.063697 3.446141 34 1 0 1.203762 6.314438 3.199564 35 1 0 -0.324416 10.005365 1.700969 36 1 0 2.608463 8.912610 6.610057 37 1 0 1.569909 4.611621 9.951706 38 1 0 1.209076 5.361901 12.009946 39 1 0 0.574066 6.217325 14.220748 40 1 0 0.602390 10.236365 12.686927 41 1 0 1.239097 9.367510 10.450415 42 1 0 4.694101 8.587506 4.956088 43 1 0 5.024927 6.918760 5.491756 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.043055 0.000000 3 F 5.681409 5.441840 0.000000 4 O 2.793323 4.939465 4.248894 0.000000 5 H 2.770251 4.445612 4.574307 0.966118 0.000000 6 N 6.837663 5.618851 5.607895 4.199306 4.786074 7 N 6.512387 5.390906 3.606807 4.009109 4.660414 8 N 5.313321 5.455728 3.710771 2.862223 3.642841 9 N 2.599525 7.608807 4.761401 4.200556 4.227428 10 N 9.348458 14.559618 11.586410 11.715725 11.606138 11 C 7.263380 5.464260 4.844472 4.599187 5.186047 12 C 5.572909 5.586684 4.979731 3.041272 3.755362 13 C 4.280583 5.817889 2.997673 2.350352 3.197644 14 C 3.331940 4.913274 2.864039 1.408484 1.947886 15 C 4.525612 3.619498 2.367943 2.463520 2.521277 16 C 5.022004 2.345080 3.635028 2.785920 2.486385 17 C 6.304600 1.341587 4.101290 4.172658 3.816236 18 C 7.041510 2.370416 3.636013 5.063540 4.819102 19 C 6.684869 3.602012 2.370909 4.861801 4.808763 20 C 5.540879 4.085039 1.362485 3.764387 3.876033 21 C 2.812912 5.804567 2.885972 2.392343 2.674084 22 C 1.772548 6.636364 4.199370 2.865021 2.958633 23 C 1.692865 8.359929 6.624969 4.437783 4.345709 24 C 2.558907 8.499852 6.087499 4.897108 4.845107 25 C 3.991368 9.719980 7.085830 6.355481 6.280382 26 C 4.684650 10.796481 8.441284 7.305723 7.199264 27 C 6.062407 11.968385 9.452113 8.644374 8.530288 28 C 6.765693 12.173664 9.302997 9.132941 9.034945 29 C 6.312633 11.236400 8.095924 8.399180 8.328610 30 C 5.003287 9.983004 6.897146 7.015679 6.960610 31 C 8.190027 13.480487 10.544842 10.557321 10.452238 32 H 8.306998 5.754965 5.413315 5.616304 6.141930 33 H 5.012386 5.967643 5.578784 2.736153 3.446322 34 H 4.731354 2.553115 4.532670 2.437290 1.989107 35 H 8.020188 2.601789 4.540723 6.104870 5.795953 36 H 3.760440 6.098867 2.218665 3.374474 3.638872 37 H 2.426298 9.120963 7.692671 5.210511 5.073560 38 H 4.397059 10.835386 8.828868 7.151391 7.033158 39 H 6.751543 12.825982 10.479966 9.430539 9.301479 40 H 7.146887 11.592214 8.224671 9.029531 8.971651 41 H 4.951610 9.311930 5.952403 6.580691 6.557487 42 H 4.943409 6.223067 2.332119 3.301958 4.059534 43 H 3.935469 6.710798 3.893331 2.527545 3.469439 6 7 8 9 10 6 N 0.000000 7 N 2.262459 0.000000 8 N 2.188132 1.350203 0.000000 9 N 8.016814 6.940195 6.042714 0.000000 10 N 15.574208 14.365391 13.543419 7.600405 0.000000 11 C 1.358546 1.319605 2.078437 8.015108 15.526685 12 C 1.318043 2.206611 1.347547 6.807556 14.334045 13 C 3.591985 2.426277 1.439107 4.690063 12.127549 14 C 4.341472 3.388095 2.479811 3.777702 11.368377 15 C 4.476987 3.301145 2.945700 4.633520 12.039991 16 C 4.443027 3.840528 3.549193 5.556907 12.880659 17 C 5.144154 4.462623 4.538267 6.595189 13.658694 18 C 5.859084 4.693399 5.038802 6.833518 13.623931 19 C 5.829629 4.215072 4.588139 6.116039 12.863424 20 C 5.183358 3.489227 3.577676 5.029370 12.088242 21 C 5.769707 4.601610 3.772559 2.380479 9.926514 22 C 6.749357 5.846418 4.861331 1.338126 8.896353 23 C 8.482589 7.988573 6.836298 2.305337 7.769261 24 C 8.883025 8.032186 7.018341 1.342512 6.858421 25 C 10.304439 9.337544 8.379999 2.436583 5.387482 26 C 11.303746 10.505075 9.467371 3.717077 4.829408 27 C 12.621344 11.724810 10.733075 4.857035 3.506636 28 C 13.026611 11.906545 11.032074 5.057778 2.591640 29 C 12.176224 10.895426 10.120038 4.211211 3.510604 30 C 10.807262 9.575484 8.770062 2.826658 4.832029 31 C 14.430107 13.256656 12.413383 6.455638 1.161778 32 H 2.150530 2.098097 3.120496 8.961596 16.437700 33 H 2.148700 3.233000 2.134420 6.599447 14.032749 34 H 4.245014 4.190633 3.662782 5.767538 13.118313 35 H 6.706905 5.605219 6.057332 7.738588 14.259048 36 H 6.276441 4.755899 4.183543 2.555982 9.718375 37 H 9.203499 8.888647 7.684542 3.342478 7.710107 38 H 11.151805 10.565980 9.442143 4.076638 5.628982 39 H 13.421789 12.631701 11.592016 5.821772 3.485715 40 H 12.672518 11.239021 10.570101 4.849125 3.492400 41 H 10.207641 8.825177 8.125103 2.459086 5.652836 42 H 4.202266 2.488427 2.049053 4.796798 12.001173 43 H 3.982033 3.227130 2.077699 4.589381 11.856876 11 12 13 14 15 11 C 0.000000 12 C 2.085654 0.000000 13 C 3.461355 2.519029 0.000000 14 C 4.318518 3.262825 1.546094 0.000000 15 C 4.170000 3.765072 2.559735 1.568079 0.000000 16 C 4.321287 3.949076 3.586369 2.568794 1.398108 17 C 4.814736 4.946780 4.732125 3.842576 2.402951 18 C 5.222951 5.715465 5.120537 4.372498 2.804433 19 C 5.044402 5.539490 4.429815 3.844144 2.399702 20 C 4.520067 4.644845 3.159278 2.586109 1.395302 21 C 5.670135 4.647253 2.502200 1.474620 2.423024 22 C 6.837342 5.532687 3.586773 2.569135 3.607346 23 C 8.838560 7.202788 5.658225 4.737708 5.835549 24 C 9.032993 7.623587 5.702158 4.793208 5.749559 25 C 10.394139 9.048118 7.019203 6.159609 7.020695 26 C 11.505588 10.019696 8.138961 7.296938 8.233611 27 C 12.769337 11.341404 9.372906 8.554323 9.426354 28 C 13.031164 11.779281 9.631451 8.835309 9.574790 29 C 12.066906 10.971351 8.710987 7.927725 8.559579 30 C 10.724824 9.601253 7.371194 6.555197 7.230418 31 C 14.403600 13.186912 11.002957 10.229069 10.927445 32 H 1.081460 3.129421 4.448222 5.275591 4.922021 33 H 3.146207 1.080349 2.850912 3.371587 4.159104 34 H 4.455854 3.705674 3.813749 2.793209 2.178284 35 H 6.029661 6.684681 6.197588 5.454483 3.886936 36 H 5.949568 5.256334 2.906301 2.193047 2.667576 37 H 9.667147 7.923500 6.571771 5.683908 6.796507 38 H 11.480418 9.855691 8.181866 7.345654 8.376151 39 H 13.639626 12.128765 10.254575 9.444383 10.361294 40 H 12.455007 11.510213 9.162431 8.419861 8.928567 41 H 10.014990 9.053261 6.732614 5.938325 6.488643 42 H 3.736842 3.333555 1.088274 2.173826 2.829858 43 H 4.104001 2.773733 1.093324 2.149673 3.492830 16 17 18 19 20 16 C 0.000000 17 C 1.387026 0.000000 18 C 2.431419 1.398303 0.000000 19 C 2.765198 2.372063 1.374600 0.000000 20 C 2.401551 2.743528 2.393266 1.364247 0.000000 21 C 3.541754 4.678572 4.977687 4.248484 2.985123 22 C 4.478987 5.649181 6.066781 5.453069 4.276353 23 C 6.415736 7.601020 8.196418 7.749682 6.646675 24 C 6.523038 7.603313 7.966621 7.355134 6.287016 25 C 7.824886 8.814558 9.055326 8.386229 7.394920 26 C 8.949380 9.973895 10.307489 9.706740 8.708787 27 C 10.171955 11.132771 11.373887 10.731557 9.789297 28 C 10.406506 11.266262 11.335728 10.603191 9.740031 29 C 9.463133 10.259916 10.215077 9.413035 8.589434 30 C 8.138931 8.994201 9.019155 8.233182 7.341426 31 C 11.765126 12.576248 12.583345 11.833080 11.021799 32 H 4.976782 5.208447 5.468176 5.364537 5.076135 33 H 4.274970 5.415966 6.332080 6.206689 5.230516 34 H 1.083521 2.127441 3.396953 3.846999 3.400597 35 H 3.398769 2.147589 1.088891 2.172763 3.393185 36 H 3.945091 4.863994 4.851650 3.889855 2.679340 37 H 7.269851 8.458452 9.132863 8.758509 7.673911 38 H 8.996978 10.089809 10.562427 10.047477 9.008398 39 H 11.056231 12.040532 12.341809 11.741151 10.788789 40 H 9.877363 10.576472 10.390325 9.526901 8.792289 41 H 7.468970 8.257349 8.169033 7.310793 6.455240 42 H 4.058009 5.018147 5.108873 4.175449 2.919855 43 H 4.450949 5.689168 6.162707 5.480971 4.174877 21 22 23 24 25 21 C 0.000000 22 C 1.385648 0.000000 23 C 3.801167 2.430822 0.000000 24 C 3.534534 2.225627 1.396879 0.000000 25 C 4.808551 3.604177 2.549814 1.471191 0.000000 26 C 6.029158 4.732656 3.020528 2.508561 1.400815 27 C 7.224763 5.987867 4.404581 3.777358 2.421228 28 C 7.416203 6.330050 5.216575 4.266806 2.795845 29 C 6.467927 5.542688 4.965360 3.756600 2.421149 30 C 5.102907 4.158411 3.789115 2.477876 1.401247 31 C 8.795177 7.743743 6.621331 5.696649 4.225707 32 H 6.596467 7.815043 9.873926 10.023108 11.364083 33 H 4.659424 5.297934 6.656610 7.250011 8.695978 34 H 3.871875 4.587305 6.228252 6.566089 7.934066 35 H 6.002790 7.045938 9.118138 8.853761 9.877042 36 H 1.085027 2.090838 4.466306 3.874318 4.926270 37 H 4.847477 3.493485 1.081355 2.233060 2.939406 38 H 6.214702 4.850149 2.716409 2.745931 2.165588 39 H 8.162368 6.879403 5.061375 4.654696 3.405461 40 H 6.946793 6.183090 5.910707 4.625146 3.405631 41 H 4.466247 3.762858 4.059131 2.664694 2.146773 42 H 2.703279 3.911106 6.130883 5.935297 7.126657 43 H 2.782084 3.515923 5.261802 5.427720 6.740530 26 27 28 29 30 26 C 0.000000 27 C 1.385324 0.000000 28 C 2.410083 1.400828 0.000000 29 C 2.789065 2.426434 1.401077 0.000000 30 C 2.415408 2.789263 2.410127 1.384952 0.000000 31 C 3.716501 2.450422 1.429863 2.452866 3.717898 32 H 12.507403 13.754285 13.966779 12.958495 11.631179 33 H 9.554452 10.905076 11.459331 10.761142 9.391068 34 H 8.944211 10.223210 10.598833 9.768514 8.423515 35 H 11.124408 12.142158 12.048651 10.911855 9.773539 36 H 6.254761 7.323295 7.309159 6.213805 4.916878 37 H 2.889888 4.223028 5.269932 5.303991 4.313460 38 H 1.084950 2.130045 3.386068 3.873895 3.406019 39 H 2.148377 1.084533 2.156470 3.408024 3.873776 40 H 3.873712 3.408004 2.156636 1.084666 2.148190 41 H 3.393670 3.873430 3.397361 2.147878 1.084252 42 H 8.330780 9.478595 9.586857 8.565283 7.280421 43 H 7.751130 8.999939 9.357070 8.544017 7.219800 31 32 33 34 35 31 C 0.000000 32 H 15.324883 0.000000 33 H 12.878190 4.161671 0.000000 34 H 11.984977 5.185712 3.804539 0.000000 35 H 13.250791 6.129326 7.321626 4.266621 0.000000 36 H 8.625029 6.780991 5.438424 4.511668 5.821945 37 H 6.602216 10.718060 7.272220 6.973168 10.037709 38 H 4.578576 12.512820 9.286494 8.861726 11.410011 39 H 2.670257 14.644002 11.626835 11.039585 13.111117 40 H 2.673909 13.295742 11.387316 10.283638 11.027402 41 H 4.597785 10.875473 8.954326 7.867487 8.910906 42 H 10.908576 4.577738 3.834847 4.520474 6.147490 43 H 10.730743 5.130815 2.771599 4.496738 7.246562 36 37 38 39 40 36 H 0.000000 37 H 5.544701 0.000000 38 H 6.612459 2.220242 0.000000 39 H 8.326220 4.668480 2.454105 0.000000 40 H 6.534906 6.328923 4.958504 4.301871 0.000000 41 H 4.102493 4.793394 4.298597 4.957957 2.482395 42 H 2.681640 7.108054 8.503342 10.412798 8.900938 43 H 3.326459 6.095177 7.711765 9.823312 9.073908 41 42 43 41 H 0.000000 42 H 6.537055 0.000000 43 H 6.702028 1.783563 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): 0.3177093 0.0584340 0.0553671 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 2805.3616904873 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 : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.92D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-102033.chk" B after Tr= -0.000125 0.000071 -0.000039 Rot= 1.000000 -0.000001 0.000000 0.000005 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= 36834048. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 235. Iteration 1 A*A^-1 deviation from orthogonality is 2.06D-15 for 1706 220. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 235. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2491 1705. Error on total polarization charges = 0.00580 SCF Done: E(RPBE1PBE) = -1753.08832305 A.U. after 6 cycles NFock= 6 Conv=0.30D-08 -V/T= 2.0069 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 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 0.000000645 -0.000000426 -0.000000108 2 9 -0.000000566 -0.000000324 0.000000622 3 9 -0.000000318 0.000000377 0.000000242 4 8 -0.000001568 -0.000000859 0.000000180 5 1 0.000001396 0.000000060 0.000000009 6 7 -0.000000537 0.000000168 0.000000040 7 7 -0.000001054 0.000000453 -0.000000540 8 7 -0.000000289 0.000000401 0.000000106 9 7 0.000000185 0.000000028 0.000000001 10 7 0.000000877 -0.000000163 0.000000596 11 6 -0.000000353 0.000000519 -0.000000509 12 6 -0.000000692 -0.000000116 -0.000000998 13 6 -0.000000005 0.000000360 -0.000000465 14 6 0.000000240 0.000000399 0.000000150 15 6 -0.000000790 0.000000649 -0.000000486 16 6 -0.000000334 -0.000000337 0.000000329 17 6 -0.000001045 -0.000000860 -0.000000266 18 6 -0.000001297 -0.000000079 0.000000166 19 6 -0.000000349 0.000000206 0.000000430 20 6 -0.000001155 -0.000000678 -0.000000491 21 6 -0.000000098 0.000000014 0.000000215 22 6 0.000000075 0.000000273 -0.000000207 23 6 0.000000418 -0.000000002 0.000000413 24 6 0.000000782 -0.000000074 -0.000000323 25 6 0.000000545 -0.000000341 0.000000321 26 6 0.000000894 -0.000000332 0.000000272 27 6 0.000001002 -0.000000621 0.000000273 28 6 0.000000644 0.000000066 0.000000641 29 6 0.000000611 0.000000107 -0.000000196 30 6 0.000000358 0.000000367 0.000000374 31 6 0.000001205 -0.000000379 -0.000000436 32 1 -0.000000975 0.000000401 -0.000000235 33 1 -0.000000064 0.000000585 -0.000000391 34 1 -0.000000240 -0.000000025 0.000000181 35 1 -0.000000927 -0.000000451 0.000000274 36 1 -0.000000149 0.000000006 -0.000000207 37 1 0.000000850 0.000000104 -0.000000001 38 1 0.000000958 0.000000146 0.000000247 39 1 0.000001219 -0.000000086 0.000000084 40 1 0.000000442 -0.000000270 0.000000123 41 1 0.000000200 -0.000000168 0.000000238 42 1 -0.000000493 0.000000215 -0.000000321 43 1 -0.000000248 0.000000687 -0.000000347 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001568 RMS 0.000000528 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000001390 RMS 0.000000176 Search for a local minimum. Step number 24 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 24 DE= -6.73D-11 DEPred=-9.15D-11 R= 7.36D-01 Trust test= 7.36D-01 RLast= 3.14D-04 DXMaxT set to 9.62D-02 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 -1 1 ITU= 0 -1 1 0 Eigenvalues --- 0.00072 0.00330 0.00410 0.00581 0.01026 Eigenvalues --- 0.01249 0.01497 0.01544 0.01710 0.01796 Eigenvalues --- 0.01822 0.01864 0.01883 0.02030 0.02050 Eigenvalues --- 0.02073 0.02075 0.02137 0.02143 0.02165 Eigenvalues --- 0.02179 0.02183 0.02209 0.02215 0.02223 Eigenvalues --- 0.02292 0.02302 0.02368 0.02489 0.02509 Eigenvalues --- 0.02525 0.03146 0.03752 0.04710 0.04825 Eigenvalues --- 0.05554 0.06197 0.06434 0.07227 0.07372 Eigenvalues --- 0.07885 0.08266 0.09456 0.12635 0.12852 Eigenvalues --- 0.15492 0.15669 0.15811 0.15953 0.15984 Eigenvalues --- 0.16000 0.16002 0.16006 0.16042 0.16107 Eigenvalues --- 0.16345 0.16502 0.19118 0.20836 0.22033 Eigenvalues --- 0.22533 0.22927 0.23201 0.23614 0.23882 Eigenvalues --- 0.23893 0.24197 0.24391 0.24869 0.25016 Eigenvalues --- 0.25047 0.25072 0.25351 0.25871 0.26218 Eigenvalues --- 0.27451 0.28231 0.31880 0.33295 0.34125 Eigenvalues --- 0.34335 0.34684 0.34959 0.35215 0.35327 Eigenvalues --- 0.35369 0.35420 0.35464 0.35538 0.35709 Eigenvalues --- 0.35833 0.35901 0.36452 0.36669 0.39803 Eigenvalues --- 0.40199 0.40758 0.41383 0.41831 0.42464 Eigenvalues --- 0.43631 0.44190 0.44619 0.45526 0.46130 Eigenvalues --- 0.46377 0.46699 0.46756 0.48016 0.49016 Eigenvalues --- 0.49239 0.50708 0.51614 0.52397 0.52417 Eigenvalues --- 0.53771 0.54346 0.55295 0.56936 0.60056 Eigenvalues --- 0.62396 0.65954 1.27142 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 24 23 22 21 20 19 18 17 16 15 RFO step: Lambda=-1.58797151D-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. RFO-DIIS uses 2 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 0.86343 0.13657 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001316 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 3.34963 0.00000 0.00000 0.00000 0.00000 3.34963 R2 3.19905 0.00000 -0.00000 0.00000 0.00000 3.19905 R3 2.53523 -0.00000 -0.00000 -0.00000 -0.00000 2.53523 R4 2.57472 0.00000 -0.00000 0.00000 0.00000 2.57473 R5 1.82570 -0.00000 -0.00000 -0.00000 -0.00000 1.82570 R6 2.66165 0.00000 0.00000 0.00000 0.00000 2.66165 R7 2.56728 0.00000 0.00000 0.00000 0.00000 2.56728 R8 2.49074 -0.00000 0.00000 -0.00000 -0.00000 2.49074 R9 2.55151 0.00000 0.00000 0.00000 0.00000 2.55151 R10 2.49369 -0.00000 -0.00000 -0.00000 -0.00000 2.49369 R11 2.54649 0.00000 -0.00000 0.00000 0.00000 2.54649 R12 2.71952 -0.00000 0.00000 -0.00000 -0.00000 2.71952 R13 2.52869 -0.00000 -0.00000 0.00000 0.00000 2.52869 R14 2.53698 -0.00000 0.00000 -0.00000 -0.00000 2.53698 R15 2.19544 0.00000 0.00000 0.00000 0.00000 2.19544 R16 2.04366 -0.00000 0.00000 -0.00000 -0.00000 2.04366 R17 2.04156 -0.00000 0.00000 -0.00000 -0.00000 2.04156 R18 2.92169 -0.00000 -0.00000 -0.00000 -0.00000 2.92169 R19 2.05654 -0.00000 0.00000 -0.00000 -0.00000 2.05654 R20 2.06608 -0.00000 0.00000 -0.00000 -0.00000 2.06608 R21 2.96324 0.00000 -0.00000 0.00000 0.00000 2.96324 R22 2.78663 -0.00000 -0.00000 0.00000 0.00000 2.78663 R23 2.64204 -0.00000 0.00000 -0.00000 -0.00000 2.64204 R24 2.63674 -0.00000 0.00000 -0.00000 -0.00000 2.63674 R25 2.62110 0.00000 -0.00000 0.00000 0.00000 2.62110 R26 2.04756 -0.00000 -0.00000 -0.00000 -0.00000 2.04756 R27 2.64241 0.00000 0.00000 0.00000 0.00000 2.64241 R28 2.59762 0.00000 -0.00000 0.00000 0.00000 2.59762 R29 2.05770 -0.00000 0.00000 -0.00000 -0.00000 2.05770 R30 2.57805 -0.00000 -0.00000 -0.00000 -0.00000 2.57805 R31 2.61849 -0.00000 0.00000 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D95 -0.00119 0.00000 0.00000 0.00000 0.00000 -0.00119 D96 -3.14159 0.00000 0.00000 -0.00000 -0.00000 -3.14159 D97 3.13794 0.00000 0.00000 0.00000 0.00000 3.13794 D98 -0.00246 0.00000 0.00000 0.00000 0.00000 -0.00246 D99 0.00151 0.00000 -0.00000 0.00000 -0.00000 0.00151 D100 -3.14085 0.00000 -0.00000 -0.00000 -0.00000 -3.14085 D101 -3.14129 0.00000 -0.00000 0.00000 0.00000 -3.14129 D102 -0.00045 0.00000 0.00000 0.00000 0.00000 -0.00045 D103 0.00063 -0.00000 -0.00000 -0.00000 -0.00000 0.00063 D104 3.14129 -0.00000 -0.00000 -0.00000 -0.00000 3.14129 D105 -3.14020 -0.00000 -0.00000 -0.00000 -0.00000 -3.14020 D106 0.00046 -0.00000 -0.00000 -0.00000 -0.00000 0.00046 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000075 0.000006 NO RMS Displacement 0.000013 0.000004 NO Predicted change in Energy=-1.401352D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.191407 5.345261 7.724053 2 9 0 -0.334192 7.412733 1.482935 3 9 0 2.978265 10.160500 4.813255 4 8 0 2.743907 5.924567 5.047903 5 1 0 1.795061 5.746329 5.011790 6 7 0 5.128412 6.101763 1.595812 7 7 0 4.904519 8.157287 2.514188 8 7 0 4.749504 7.197763 3.451381 9 7 0 1.894240 7.714411 8.751844 10 7 0 -0.119096 9.172626 15.934200 11 6 0 5.129628 7.449343 1.423546 12 6 0 4.881063 5.982166 2.884902 13 6 0 4.434566 7.540343 4.813174 14 6 0 2.941063 7.315869 5.144026 15 6 0 2.029994 8.099024 4.136309 16 6 0 1.211854 7.396920 3.246140 17 6 0 0.446071 8.101750 2.329280 18 6 0 0.411171 9.499610 2.324511 19 6 0 1.256953 10.161026 3.182828 20 6 0 2.069576 9.491092 4.050008 21 6 0 2.590795 7.835699 6.478790 22 6 0 2.218869 7.113335 7.601234 23 6 0 1.743243 5.493101 9.349810 24 6 0 1.636307 6.832742 9.730859 25 6 0 1.262153 7.312343 11.070409 26 6 0 1.073380 6.430193 12.142072 27 6 0 0.717845 6.904549 13.394151 28 6 0 0.546157 8.280423 13.593685 29 6 0 0.735418 9.171508 12.529183 30 6 0 1.090414 8.686947 11.281277 31 6 0 0.179220 8.773390 14.884749 32 1 0 5.307504 7.924290 0.468381 33 1 0 4.788351 5.063703 3.446136 34 1 0 1.203763 6.314431 3.199566 35 1 0 -0.324415 10.005352 1.700956 36 1 0 2.608457 8.912611 6.610056 37 1 0 1.569921 4.611622 9.951709 38 1 0 1.209037 5.361898 12.009938 39 1 0 0.574029 6.217321 14.220739 40 1 0 0.602430 10.236368 12.686938 41 1 0 1.239136 9.367514 10.450427 42 1 0 4.694096 8.587510 4.956090 43 1 0 5.024925 6.918766 5.491758 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.043057 0.000000 3 F 5.681410 5.441840 0.000000 4 O 2.793320 4.939466 4.248895 0.000000 5 H 2.770256 4.445609 4.574307 0.966117 0.000000 6 N 6.837663 5.618846 5.607889 4.199309 4.786071 7 N 6.512386 5.390912 3.606803 4.009114 4.660415 8 N 5.313319 5.455726 3.710768 2.862224 3.642838 9 N 2.599526 7.608808 4.761401 4.200554 4.227433 10 N 9.348458 14.559621 11.586413 11.715722 11.606143 11 C 7.263381 5.464266 4.844467 4.599192 5.186048 12 C 5.572906 5.586673 4.979725 3.041270 3.755354 13 C 4.280580 5.817889 2.997672 2.350353 3.197643 14 C 3.331940 4.913274 2.864039 1.408485 1.947886 15 C 4.525614 3.619498 2.367943 2.463522 2.521276 16 C 5.022005 2.345080 3.635028 2.785921 2.486383 17 C 6.304602 1.341587 4.101291 4.172660 3.816234 18 C 7.041514 2.370416 3.636013 5.063541 4.819101 19 C 6.684873 3.602012 2.370909 4.861803 4.808764 20 C 5.540882 4.085039 1.362486 3.764388 3.876033 21 C 2.812912 5.804568 2.885972 2.392343 2.674088 22 C 1.772548 6.636364 4.199371 2.865019 2.958638 23 C 1.692865 8.359930 6.624969 4.437781 4.345713 24 C 2.558907 8.499853 6.087499 4.897105 4.845112 25 C 3.991369 9.719982 7.085832 6.355479 6.280387 26 C 4.684650 10.796473 8.441287 7.305721 7.199265 27 C 6.062407 11.968379 9.452116 8.644371 8.530290 28 C 6.765693 12.173667 9.302999 9.132938 9.034950 29 C 6.312634 11.236412 8.095925 8.399179 8.328619 30 C 5.003288 9.983017 6.897147 7.015678 6.960619 31 C 8.190027 13.480490 10.544843 10.557318 10.452242 32 H 8.307000 5.754976 5.413310 5.616311 6.141933 33 H 5.012382 5.967625 5.578778 2.736146 3.446308 34 H 4.731355 2.553115 4.532670 2.437291 1.989102 35 H 8.020194 2.601789 4.540723 6.104872 5.795953 36 H 3.760440 6.098868 2.218665 3.374474 3.638875 37 H 2.426298 9.120965 7.692671 5.210507 5.073564 38 H 4.397059 10.835371 8.828872 7.151388 7.033156 39 H 6.751542 12.825970 10.479969 9.430535 9.301478 40 H 7.146888 11.592232 8.224671 9.029530 8.971662 41 H 4.951612 9.311951 5.952403 6.580691 6.557500 42 H 4.943405 6.223068 2.332118 3.301959 4.059534 43 H 3.935465 6.710797 3.893330 2.527544 3.469438 6 7 8 9 10 6 N 0.000000 7 N 2.262459 0.000000 8 N 2.188132 1.350203 0.000000 9 N 8.016813 6.940193 6.042712 0.000000 10 N 15.574207 14.365388 13.543417 7.600405 0.000000 11 C 1.358546 1.319605 2.078437 8.015108 15.526683 12 C 1.318043 2.206611 1.347547 6.807554 14.334044 13 C 3.591985 2.426276 1.439107 4.690061 12.127547 14 C 4.341471 3.388096 2.479810 3.777701 11.368376 15 C 4.476982 3.301146 2.945696 4.633522 12.039994 16 C 4.443022 3.840532 3.549190 5.556908 12.880661 17 C 5.144147 4.462626 4.538263 6.595192 13.658698 18 C 5.859073 4.693398 5.038796 6.833523 13.623940 19 C 5.829617 4.215067 4.588133 6.116045 12.863434 20 C 5.183349 3.489223 3.577670 5.029374 12.088248 21 C 5.769706 4.601609 3.772558 2.380478 9.926514 22 C 6.749356 5.846417 4.861329 1.338126 8.896353 23 C 8.482589 7.988572 6.836296 2.305337 7.769260 24 C 8.883024 8.032184 7.018339 1.342512 6.858421 25 C 10.304439 9.337542 8.379997 2.436583 5.387482 26 C 11.303749 10.505077 9.467374 3.717078 4.829408 27 C 12.621346 11.724811 10.733076 4.857036 3.506636 28 C 13.026611 11.906542 11.032072 5.057779 2.591640 29 C 12.176220 10.895420 10.120032 4.211210 3.510604 30 C 10.807258 9.575478 8.770056 2.826657 4.832028 31 C 14.430106 13.256653 12.413381 6.455638 1.161778 32 H 2.150530 2.098097 3.120496 8.961595 16.437698 33 H 2.148700 3.233000 2.134421 6.599445 14.032749 34 H 4.245012 4.190639 3.662781 5.767538 13.118313 35 H 6.706891 5.605215 6.057325 7.738596 14.259061 36 H 6.276439 4.755897 4.183541 2.555983 9.718376 37 H 9.203500 8.888645 7.684539 3.342477 7.710106 38 H 11.151812 10.565986 9.442150 4.076640 5.628981 39 H 13.421793 12.631704 11.592020 5.821773 3.485714 40 H 12.672511 11.239012 10.570092 4.849124 3.492401 41 H 10.207635 8.825167 8.125094 2.459085 5.652835 42 H 4.202265 2.488425 2.049053 4.796795 12.001170 43 H 3.982034 3.227129 2.077700 4.589379 11.856873 11 12 13 14 15 11 C 0.000000 12 C 2.085654 0.000000 13 C 3.461354 2.519030 0.000000 14 C 4.318519 3.262822 1.546093 0.000000 15 C 4.169999 3.765063 2.559734 1.568079 0.000000 16 C 4.321291 3.949065 3.586369 2.568794 1.398107 17 C 4.814738 4.946767 4.732125 3.842576 2.402951 18 C 5.222947 5.715451 5.120536 4.372498 2.804432 19 C 5.044394 5.539477 4.429813 3.844144 2.399702 20 C 4.520062 4.644835 3.159276 2.586109 1.395302 21 C 5.670135 4.647251 2.502200 1.474620 2.423026 22 C 6.837342 5.532685 3.586771 2.569135 3.607348 23 C 8.838560 7.202787 5.658222 4.737707 5.835551 24 C 9.032992 7.623585 5.702155 4.793207 5.749561 25 C 10.394138 9.048117 7.019201 6.159608 7.020698 26 C 11.505590 10.019699 8.138964 7.296938 8.233611 27 C 12.769339 11.341406 9.372908 8.554323 9.426354 28 C 13.031162 11.779280 9.631449 8.835309 9.574792 29 C 12.066901 10.971346 8.710981 7.927724 8.559585 30 C 10.724820 9.601248 7.371187 6.555197 7.230424 31 C 14.403598 13.186910 11.002954 10.229068 10.927448 32 H 1.081460 3.129421 4.448221 5.275593 4.922022 33 H 3.146207 1.080349 2.850913 3.371581 4.159092 34 H 4.455860 3.705664 3.813749 2.793208 2.178283 35 H 6.029654 6.684666 6.197586 5.454484 3.886936 36 H 5.949566 5.256331 2.906300 2.193047 2.667577 37 H 9.667148 7.923498 6.571768 5.683907 6.796508 38 H 11.480424 9.855698 8.181874 7.345655 8.376148 39 H 13.639630 12.128769 10.254579 9.444383 10.361292 40 H 12.455000 11.510206 9.162422 8.419860 8.928574 41 H 10.014983 9.053253 6.732603 5.938324 6.488653 42 H 3.736841 3.333556 1.088274 2.173825 2.829858 43 H 4.104001 2.773737 1.093324 2.149672 3.492830 16 17 18 19 20 16 C 0.000000 17 C 1.387026 0.000000 18 C 2.431419 1.398303 0.000000 19 C 2.765199 2.372065 1.374600 0.000000 20 C 2.401551 2.743528 2.393265 1.364247 0.000000 21 C 3.541755 4.678574 4.977689 4.248487 2.985126 22 C 4.478988 5.649183 6.066785 5.453073 4.276356 23 C 6.415737 7.601022 8.196423 7.749688 6.646678 24 C 6.523039 7.603316 7.966626 7.355141 6.287020 25 C 7.824888 8.814562 9.055332 8.386237 7.394925 26 C 8.949376 9.973891 10.307489 9.706743 8.708789 27 C 10.171952 11.132768 11.373888 10.731561 9.789300 28 C 10.406509 11.266267 11.335737 10.603200 9.740036 29 C 9.463141 10.259928 10.215092 9.413049 8.589443 30 C 8.138940 8.994213 9.019171 8.233196 7.341434 31 C 11.765128 12.576252 12.583353 11.833090 11.021804 32 H 4.976788 5.208452 5.468175 5.364530 5.076130 33 H 4.274954 5.415949 6.332063 6.206675 5.230504 34 H 1.083521 2.127441 3.396953 3.846999 3.400597 35 H 3.398770 2.147589 1.088891 2.172763 3.393184 36 H 3.945092 4.863995 4.851652 3.889858 2.679343 37 H 7.269852 8.458455 9.132868 8.758515 7.673915 38 H 8.996970 10.089799 10.562421 10.047477 9.008399 39 H 11.056224 12.040525 12.341806 11.741153 10.788791 40 H 9.877374 10.576489 10.390345 9.526918 8.792298 41 H 7.468985 8.257369 8.169056 7.310812 6.455251 42 H 4.058009 5.018148 5.108872 4.175448 2.919854 43 H 4.450948 5.689167 6.162705 5.480969 4.174876 21 22 23 24 25 21 C 0.000000 22 C 1.385647 0.000000 23 C 3.801166 2.430822 0.000000 24 C 3.534533 2.225627 1.396879 0.000000 25 C 4.808551 3.604177 2.549814 1.471191 0.000000 26 C 6.029159 4.732657 3.020527 2.508561 1.400816 27 C 7.224763 5.987868 4.404580 3.777359 2.421227 28 C 7.416203 6.330050 5.216575 4.266806 2.795845 29 C 6.467926 5.542688 4.965360 3.756600 2.421149 30 C 5.102906 4.158411 3.789116 2.477876 1.401248 31 C 8.795176 7.743743 6.621331 5.696649 4.225706 32 H 6.596467 7.815044 9.873926 10.023107 11.364082 33 H 4.659421 5.297931 6.656608 7.250009 8.695977 34 H 3.871876 4.587305 6.228251 6.566089 7.934067 35 H 6.002794 7.045944 9.118145 8.853769 9.877052 36 H 1.085026 2.090839 4.466307 3.874318 4.926271 37 H 4.847476 3.493485 1.081355 2.233060 2.939405 38 H 6.214704 4.850151 2.716408 2.745932 2.165588 39 H 8.162369 6.879403 5.061374 4.654696 3.405461 40 H 6.946791 6.183090 5.910707 4.625146 3.405631 41 H 4.466245 3.762858 4.059133 2.664694 2.146774 42 H 2.703277 3.911103 6.130879 5.935293 7.126653 43 H 2.782083 3.515920 5.261798 5.427717 6.740528 26 27 28 29 30 26 C 0.000000 27 C 1.385324 0.000000 28 C 2.410083 1.400829 0.000000 29 C 2.789065 2.426435 1.401077 0.000000 30 C 2.415408 2.789263 2.410127 1.384952 0.000000 31 C 3.716501 2.450422 1.429862 2.452865 3.717898 32 H 12.507406 13.754286 13.966778 12.958490 11.631174 33 H 9.554455 10.905079 11.459331 10.761138 9.391063 34 H 8.944205 10.223205 10.598834 9.768520 8.423522 35 H 11.124410 12.142162 12.048663 10.911876 9.773560 36 H 6.254763 7.323297 7.309160 6.213805 4.916877 37 H 2.889886 4.223026 5.269932 5.303992 4.313461 38 H 1.084950 2.130044 3.386068 3.873895 3.406019 39 H 2.148377 1.084533 2.156470 3.408025 3.873776 40 H 3.873712 3.408004 2.156636 1.084666 2.148189 41 H 3.393670 3.873430 3.397361 2.147877 1.084252 42 H 8.330782 9.478597 9.586853 8.565274 7.280412 43 H 7.751134 8.999942 9.357067 8.544008 7.219790 31 32 33 34 35 31 C 0.000000 32 H 15.324880 0.000000 33 H 12.878189 4.161671 0.000000 34 H 11.984977 5.185722 3.804523 0.000000 35 H 13.250803 6.129321 7.321607 4.266622 0.000000 36 H 8.625029 6.780989 5.438421 4.511668 5.821948 37 H 6.602215 10.718060 7.272218 6.973168 10.037717 38 H 4.578575 12.512826 9.286501 8.861715 11.410006 39 H 2.670257 14.644005 11.626840 11.039576 13.111115 40 H 2.673909 13.295735 11.387310 10.283648 11.027429 41 H 4.597785 10.875466 8.954318 7.867500 8.910935 42 H 10.908572 4.577736 3.834849 4.520474 6.147489 43 H 10.730740 5.130814 2.771605 4.496737 7.246560 36 37 38 39 40 36 H 0.000000 37 H 5.544701 0.000000 38 H 6.612463 2.220237 0.000000 39 H 8.326222 4.668477 2.454104 0.000000 40 H 6.534904 6.328924 4.958504 4.301871 0.000000 41 H 4.102490 4.793396 4.298598 4.957957 2.482394 42 H 2.681638 7.108049 8.503350 10.412803 8.900925 43 H 3.326459 6.095173 7.711777 9.823319 9.073894 41 42 43 41 H 0.000000 42 H 6.537040 0.000000 43 H 6.702012 1.783563 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): 0.3177095 0.0584339 0.0553671 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 2805.3617890013 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 : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.92D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-102033.chk" B after Tr= 0.000021 -0.000012 0.000007 Rot= 1.000000 0.000000 -0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36834048. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 2654. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 2029 748. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 2654. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3317 225. Error on total polarization charges = 0.00580 SCF Done: E(RPBE1PBE) = -1753.08832305 A.U. after 4 cycles NFock= 4 Conv=0.80D-08 -V/T= 2.0069 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 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 0.000000433 -0.000000130 0.000000055 2 9 -0.000000659 -0.000000382 0.000000456 3 9 -0.000000526 0.000000120 -0.000000038 4 8 -0.000000596 -0.000000244 0.000000048 5 1 0.000000526 -0.000000040 0.000000061 6 7 -0.000000728 0.000000274 -0.000000341 7 7 -0.000000583 0.000000284 -0.000000442 8 7 -0.000000574 0.000000322 -0.000000064 9 7 0.000000267 -0.000000042 -0.000000085 10 7 0.000000955 -0.000000180 0.000000449 11 6 -0.000000549 0.000000483 -0.000000533 12 6 -0.000000152 0.000000242 -0.000000619 13 6 -0.000000379 0.000000287 -0.000000409 14 6 0.000000036 0.000000315 0.000000324 15 6 -0.000000525 0.000000392 -0.000000217 16 6 -0.000000402 -0.000000265 0.000000202 17 6 -0.000000964 -0.000000465 -0.000000143 18 6 -0.000001005 -0.000000229 0.000000186 19 6 -0.000000677 -0.000000082 0.000000220 20 6 -0.000000846 -0.000000276 -0.000000002 21 6 -0.000000074 -0.000000152 -0.000000141 22 6 0.000000151 0.000000209 -0.000000037 23 6 0.000000601 0.000000040 0.000000163 24 6 0.000000496 -0.000000170 0.000000031 25 6 0.000000578 -0.000000150 0.000000204 26 6 0.000000920 -0.000000191 0.000000098 27 6 0.000000961 -0.000000183 0.000000350 28 6 0.000000745 -0.000000093 0.000000423 29 6 0.000000529 -0.000000054 0.000000126 30 6 0.000000435 -0.000000035 0.000000169 31 6 0.000001045 -0.000000329 -0.000000108 32 1 -0.000000959 0.000000383 -0.000000381 33 1 -0.000000092 0.000000451 -0.000000304 34 1 -0.000000327 -0.000000133 0.000000172 35 1 -0.000001026 -0.000000452 0.000000313 36 1 -0.000000189 0.000000055 -0.000000161 37 1 0.000000862 0.000000019 0.000000054 38 1 0.000001014 0.000000006 0.000000198 39 1 0.000001220 -0.000000109 0.000000169 40 1 0.000000412 -0.000000217 0.000000159 41 1 0.000000208 -0.000000119 0.000000131 42 1 -0.000000442 0.000000299 -0.000000393 43 1 -0.000000119 0.000000541 -0.000000343 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001220 RMS 0.000000435 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000517 RMS 0.000000080 Search for a local minimum. Step number 25 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 25 DE= -2.23D-11 DEPred=-1.40D-11 R= 1.59D+00 Trust test= 1.59D+00 RLast= 5.14D-05 DXMaxT set to 9.62D-02 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 -1 ITU= 1 0 -1 1 0 Eigenvalues --- 0.00078 0.00323 0.00406 0.00538 0.01007 Eigenvalues --- 0.01244 0.01490 0.01546 0.01719 0.01796 Eigenvalues --- 0.01823 0.01871 0.01889 0.02030 0.02072 Eigenvalues --- 0.02075 0.02080 0.02137 0.02143 0.02178 Eigenvalues --- 0.02179 0.02187 0.02209 0.02215 0.02231 Eigenvalues --- 0.02292 0.02297 0.02366 0.02488 0.02508 Eigenvalues --- 0.02526 0.03175 0.03787 0.04714 0.04829 Eigenvalues --- 0.05556 0.06217 0.06427 0.07226 0.07351 Eigenvalues --- 0.07869 0.08255 0.09435 0.12606 0.12846 Eigenvalues --- 0.15509 0.15679 0.15802 0.15959 0.15985 Eigenvalues --- 0.16001 0.16003 0.16007 0.16024 0.16112 Eigenvalues --- 0.16359 0.16559 0.19106 0.20848 0.22035 Eigenvalues --- 0.22504 0.22929 0.23226 0.23619 0.23875 Eigenvalues --- 0.23894 0.24213 0.24380 0.24848 0.24962 Eigenvalues --- 0.25053 0.25074 0.25272 0.25871 0.26360 Eigenvalues --- 0.27268 0.28156 0.31915 0.33308 0.34163 Eigenvalues --- 0.34311 0.34694 0.34956 0.35217 0.35324 Eigenvalues --- 0.35369 0.35413 0.35457 0.35535 0.35710 Eigenvalues --- 0.35826 0.35901 0.36357 0.36703 0.39903 Eigenvalues --- 0.40158 0.40707 0.41338 0.41814 0.42465 Eigenvalues --- 0.43587 0.44064 0.44614 0.45516 0.45958 Eigenvalues --- 0.46355 0.46692 0.46763 0.47771 0.48972 Eigenvalues --- 0.49309 0.50826 0.51649 0.52282 0.52412 Eigenvalues --- 0.53815 0.54351 0.55230 0.56942 0.60045 Eigenvalues --- 0.61007 0.66144 1.27086 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 25 24 23 22 21 20 19 18 17 16 RFO step: Lambda=-4.05572697D-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= 7.76846490D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004817 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 3.34963 0.00000 0.00000 0.00000 0.00000 3.34963 R2 3.19905 -0.00000 0.00000 0.00000 0.00000 3.19905 R3 2.53523 -0.00000 0.00000 -0.00000 -0.00000 2.53523 R4 2.57473 0.00000 0.00000 0.00000 0.00000 2.57473 R5 1.82570 -0.00000 0.00000 -0.00000 -0.00000 1.82570 R6 2.66165 0.00000 0.00000 0.00000 0.00000 2.66165 R7 2.56728 0.00000 0.00000 -0.00000 -0.00000 2.56728 R8 2.49074 -0.00000 0.00000 -0.00000 -0.00000 2.49074 R9 2.55151 0.00000 0.00000 0.00000 0.00000 2.55151 R10 2.49369 0.00000 0.00000 0.00000 0.00000 2.49369 R11 2.54649 0.00000 0.00000 0.00000 0.00000 2.54650 R12 2.71952 0.00000 0.00000 -0.00000 -0.00000 2.71952 R13 2.52869 -0.00000 0.00000 0.00000 0.00000 2.52869 R14 2.53698 0.00000 0.00000 -0.00000 -0.00000 2.53698 R15 2.19544 0.00000 0.00000 0.00000 0.00000 2.19544 R16 2.04366 -0.00000 0.00000 -0.00000 -0.00000 2.04366 R17 2.04156 -0.00000 0.00000 -0.00000 -0.00000 2.04156 R18 2.92169 -0.00000 0.00000 0.00000 0.00000 2.92169 R19 2.05654 -0.00000 0.00000 -0.00000 -0.00000 2.05654 R20 2.06608 -0.00000 0.00000 -0.00000 -0.00000 2.06608 R21 2.96324 0.00000 0.00000 0.00000 0.00000 2.96324 R22 2.78663 -0.00000 0.00000 -0.00000 -0.00000 2.78663 R23 2.64204 0.00000 0.00000 0.00000 0.00000 2.64204 R24 2.63674 -0.00000 0.00000 -0.00000 -0.00000 2.63674 R25 2.62110 0.00000 0.00000 0.00000 0.00000 2.62110 R26 2.04756 -0.00000 0.00000 0.00000 0.00000 2.04756 R27 2.64241 0.00000 0.00000 -0.00000 -0.00000 2.64241 R28 2.59762 0.00000 0.00000 0.00000 0.00000 2.59762 R29 2.05770 -0.00000 0.00000 -0.00000 -0.00000 2.05770 R30 2.57805 -0.00000 0.00000 0.00000 0.00000 2.57805 R31 2.61849 -0.00000 0.00000 -0.00000 -0.00000 2.61849 R32 2.05040 -0.00000 0.00000 -0.00000 -0.00000 2.05040 R33 2.63972 -0.00000 0.00000 -0.00000 -0.00000 2.63972 R34 2.04346 -0.00000 0.00000 -0.00000 -0.00000 2.04346 R35 2.78015 0.00000 0.00000 -0.00000 -0.00000 2.78015 R36 2.64716 0.00000 0.00000 -0.00000 -0.00000 2.64716 R37 2.64797 0.00000 0.00000 0.00000 0.00000 2.64797 R38 2.61788 0.00000 0.00000 -0.00000 -0.00000 2.61788 R39 2.05026 -0.00000 0.00000 0.00000 0.00000 2.05026 R40 2.64718 0.00000 0.00000 0.00000 0.00000 2.64718 R41 2.04947 -0.00000 0.00000 -0.00000 -0.00000 2.04947 R42 2.64765 0.00000 0.00000 0.00000 0.00000 2.64765 R43 2.70205 -0.00000 0.00000 -0.00000 -0.00000 2.70205 R44 2.61718 -0.00000 0.00000 -0.00000 -0.00000 2.61718 R45 2.04972 -0.00000 0.00000 -0.00000 -0.00000 2.04972 R46 2.04894 -0.00000 0.00000 0.00000 0.00000 2.04894 A1 1.55433 -0.00000 0.00000 0.00000 0.00000 1.55433 A2 1.89892 0.00000 0.00000 0.00000 0.00000 1.89892 A3 1.78666 0.00000 0.00000 0.00000 0.00000 1.78666 A4 1.78443 0.00000 0.00000 0.00000 0.00000 1.78443 A5 1.91566 -0.00000 0.00000 -0.00000 -0.00000 1.91566 A6 2.10921 -0.00000 0.00000 -0.00000 -0.00000 2.10921 A7 2.25738 0.00000 0.00000 0.00000 0.00000 2.25738 A8 1.95915 0.00000 0.00000 -0.00000 -0.00000 1.95915 A9 2.01219 -0.00000 0.00000 -0.00000 -0.00000 2.01219 A10 2.15049 0.00000 0.00000 0.00000 0.00000 2.15049 A11 2.12049 0.00000 0.00000 -0.00000 -0.00000 2.12048 A12 1.92582 0.00000 0.00000 0.00000 0.00000 1.92582 A13 2.21596 0.00000 0.00000 -0.00000 -0.00000 2.21596 A14 2.14141 -0.00000 0.00000 -0.00000 -0.00000 2.14141 A15 1.95987 0.00000 0.00000 0.00000 0.00000 1.95987 A16 1.87668 -0.00000 0.00000 -0.00000 -0.00000 1.87668 A17 1.91114 0.00000 0.00000 0.00000 0.00000 1.91114 A18 1.91981 -0.00000 0.00000 -0.00000 -0.00000 1.91981 A19 1.88204 -0.00000 0.00000 0.00000 0.00000 1.88204 A20 1.91428 -0.00000 0.00000 -0.00000 -0.00000 1.91428 A21 1.83799 0.00000 0.00000 0.00000 0.00000 1.83799 A22 1.94782 0.00000 0.00000 0.00000 0.00000 1.94782 A23 1.95707 -0.00000 0.00000 -0.00000 -0.00000 1.95707 A24 1.92966 -0.00000 0.00000 -0.00000 -0.00000 1.92966 A25 1.95192 0.00000 0.00000 -0.00000 -0.00000 1.95192 A26 1.84173 -0.00000 0.00000 0.00000 0.00000 1.84173 A27 2.09250 0.00000 0.00000 -0.00000 -0.00000 2.09250 A28 2.11946 -0.00000 0.00000 -0.00000 -0.00000 2.11946 A29 2.06944 0.00000 0.00000 0.00000 0.00000 2.06944 A30 2.08147 0.00000 0.00000 -0.00000 -0.00000 2.08147 A31 2.13346 -0.00000 0.00000 0.00000 0.00000 2.13346 A32 2.06592 0.00000 0.00000 -0.00000 -0.00000 2.06592 A33 2.06818 0.00000 0.00000 -0.00000 -0.00000 2.06818 A34 2.09065 0.00000 0.00000 0.00000 0.00000 2.09065 A35 2.12238 -0.00000 0.00000 -0.00000 -0.00000 2.12237 A36 2.05277 0.00000 0.00000 -0.00000 -0.00000 2.05277 A37 2.07501 -0.00000 0.00000 0.00000 0.00000 2.07501 A38 2.15285 0.00000 0.00000 -0.00000 -0.00000 2.15285 A39 2.12601 -0.00000 0.00000 0.00000 0.00000 2.12601 A40 2.06513 -0.00000 0.00000 0.00000 0.00000 2.06513 A41 2.10840 0.00000 0.00000 -0.00000 -0.00000 2.10840 A42 2.10871 0.00000 0.00000 -0.00000 -0.00000 2.10871 A43 2.23091 0.00000 0.00000 -0.00000 -0.00000 2.23091 A44 2.04375 -0.00000 0.00000 -0.00000 -0.00000 2.04375 A45 2.00842 0.00000 0.00000 0.00000 0.00000 2.00842 A46 1.96570 -0.00000 0.00000 0.00000 0.00000 1.96570 A47 2.18988 0.00000 0.00000 0.00000 0.00000 2.18988 A48 2.12643 0.00000 0.00000 -0.00000 -0.00000 2.12643 A49 1.94549 0.00000 0.00000 -0.00000 -0.00000 1.94549 A50 2.10110 -0.00000 0.00000 0.00000 0.00000 2.10110 A51 2.23655 -0.00000 0.00000 -0.00000 -0.00000 2.23655 A52 2.00004 -0.00000 0.00000 0.00000 0.00000 2.00004 A53 2.09296 0.00000 0.00000 0.00000 0.00000 2.09296 A54 2.19012 -0.00000 0.00000 -0.00000 -0.00000 2.19012 A55 2.12416 0.00000 0.00000 -0.00000 -0.00000 2.12416 A56 2.08058 -0.00000 0.00000 0.00000 0.00000 2.08058 A57 2.07845 -0.00000 0.00000 0.00000 0.00000 2.07845 A58 2.10644 0.00000 0.00000 -0.00000 -0.00000 2.10644 A59 2.10604 0.00000 0.00000 -0.00000 -0.00000 2.10604 A60 2.07068 -0.00000 0.00000 0.00000 0.00000 2.07068 A61 2.09037 -0.00000 0.00000 -0.00000 -0.00000 2.09037 A62 2.10123 -0.00000 0.00000 0.00000 0.00000 2.10123 A63 2.09158 0.00000 0.00000 0.00000 0.00000 2.09158 A64 2.09427 0.00000 0.00000 0.00000 0.00000 2.09427 A65 2.09288 -0.00000 0.00000 -0.00000 -0.00000 2.09288 A66 2.09603 0.00000 0.00000 -0.00000 -0.00000 2.09603 A67 2.09058 -0.00000 0.00000 -0.00000 -0.00000 2.09058 A68 2.09131 0.00000 0.00000 0.00000 0.00000 2.09131 A69 2.10130 -0.00000 0.00000 0.00000 0.00000 2.10130 A70 2.10625 0.00000 0.00000 -0.00000 -0.00000 2.10625 A71 2.07559 -0.00000 0.00000 0.00000 0.00000 2.07559 A72 2.10135 -0.00000 0.00000 0.00000 0.00000 2.10135 A73 3.14040 -0.00000 0.00000 -0.00000 -0.00000 3.14040 A74 3.14141 -0.00000 0.00000 -0.00000 -0.00000 3.14141 D1 -0.00442 -0.00000 0.00000 -0.00000 -0.00000 -0.00442 D2 3.08563 -0.00000 0.00000 -0.00000 -0.00000 3.08563 D3 -0.00207 0.00000 0.00000 0.00000 0.00000 -0.00207 D4 3.13047 0.00000 0.00000 -0.00001 -0.00001 3.13046 D5 -2.88179 0.00000 0.00000 0.00000 0.00000 -2.88179 D6 -0.78736 -0.00000 0.00000 0.00000 0.00000 -0.78735 D7 1.27475 -0.00000 0.00000 0.00000 0.00000 1.27476 D8 0.00289 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0.00000 0.00993 D27 -3.08225 0.00000 0.00000 0.00000 0.00000 -3.08225 D28 -0.01180 -0.00000 0.00000 -0.00000 -0.00000 -0.01180 D29 3.14092 -0.00000 0.00000 0.00000 0.00000 3.14092 D30 1.14422 0.00000 0.00000 -0.00000 -0.00000 1.14422 D31 -0.96217 -0.00000 0.00000 -0.00000 -0.00000 -0.96218 D32 -3.00899 0.00000 0.00000 -0.00000 -0.00000 -3.00899 D33 -3.04972 0.00000 0.00000 -0.00000 -0.00000 -3.04972 D34 1.12707 -0.00000 0.00000 -0.00000 -0.00000 1.12707 D35 -0.91974 -0.00000 0.00000 -0.00000 -0.00000 -0.91975 D36 -0.96278 -0.00000 0.00000 -0.00000 -0.00000 -0.96278 D37 -3.06917 -0.00000 0.00000 -0.00000 -0.00000 -3.06917 D38 1.16720 -0.00000 0.00000 -0.00000 -0.00000 1.16719 D39 -0.05432 -0.00000 0.00000 -0.00000 -0.00000 -0.05432 D40 -3.13074 -0.00000 0.00000 -0.00000 -0.00000 -3.13074 D41 1.98529 0.00000 0.00000 -0.00000 -0.00000 1.98528 D42 -1.09113 -0.00000 0.00000 -0.00000 -0.00000 -1.09113 D43 -2.18434 0.00000 0.00000 -0.00000 -0.00000 -2.18434 D44 1.02243 0.00000 0.00000 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-3.13671 D63 -3.10948 -0.00000 0.00000 -0.00000 -0.00000 -3.10948 D64 0.10618 -0.00000 0.00000 -0.00000 -0.00000 0.10618 D65 0.10068 -0.00000 0.00000 -0.00000 -0.00000 0.10067 D66 -2.96685 -0.00000 0.00000 -0.00000 -0.00000 -2.96685 D67 -0.04310 -0.00000 0.00000 0.00000 0.00000 -0.04310 D68 3.02085 -0.00000 0.00000 0.00000 0.00000 3.02085 D69 3.04658 -0.00000 0.00000 0.00000 0.00000 3.04658 D70 -0.04751 0.00000 0.00000 0.00000 0.00000 -0.04751 D71 0.08375 0.00000 0.00000 -0.00000 -0.00000 0.08375 D72 -3.11384 0.00000 0.00000 -0.00000 -0.00000 -3.11385 D73 -3.07378 0.00000 0.00000 -0.00000 -0.00000 -3.07378 D74 0.01180 0.00000 0.00000 -0.00000 -0.00000 0.01180 D75 0.00832 -0.00000 0.00000 0.00000 0.00000 0.00832 D76 3.13808 -0.00000 0.00000 -0.00000 -0.00000 3.13807 D77 -3.12334 -0.00000 0.00000 0.00001 0.00001 -3.12333 D78 0.00641 0.00000 0.00000 0.00001 0.00001 0.00642 D79 -3.06497 0.00000 0.00000 0.00008 0.00008 -3.06490 D80 0.07613 0.00000 0.00000 0.00007 0.00007 0.07620 D81 0.08904 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0.00000 0.00000 0.00000 0.00151 D100 -3.14085 -0.00000 0.00000 0.00000 0.00000 -3.14085 D101 -3.14129 -0.00000 0.00000 -0.00000 -0.00000 -3.14129 D102 -0.00045 -0.00000 0.00000 -0.00000 -0.00000 -0.00045 D103 0.00063 0.00000 0.00000 0.00000 0.00000 0.00063 D104 3.14129 -0.00000 0.00000 0.00000 0.00000 3.14129 D105 -3.14020 0.00000 0.00000 0.00000 0.00000 -3.14019 D106 0.00046 -0.00000 0.00000 0.00000 0.00000 0.00046 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000297 0.000006 NO RMS Displacement 0.000048 0.000004 NO Predicted change in Energy=-1.317322D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.191381 5.345261 7.724049 2 9 0 -0.334181 7.412769 1.482916 3 9 0 2.978281 10.160500 4.813262 4 8 0 2.743884 5.924568 5.047900 5 1 0 1.795036 5.746340 5.011781 6 7 0 5.128402 6.101742 1.595819 7 7 0 4.904534 8.157268 2.514195 8 7 0 4.749499 7.197745 3.451387 9 7 0 1.894236 7.714412 8.751845 10 7 0 -0.119088 9.172617 15.934207 11 6 0 5.129638 7.449322 1.423554 12 6 0 4.881045 5.982147 2.884907 13 6 0 4.434560 7.540328 4.813179 14 6 0 2.941053 7.315868 5.144026 15 6 0 2.029997 8.099034 4.136304 16 6 0 1.211855 7.396939 3.246130 17 6 0 0.446084 8.101778 2.329266 18 6 0 0.411199 9.499638 2.324498 19 6 0 1.256981 10.161045 3.182822 20 6 0 2.069592 9.491102 4.050007 21 6 0 2.590787 7.835699 6.478790 22 6 0 2.218857 7.113336 7.601232 23 6 0 1.743224 5.493102 9.349807 24 6 0 1.636301 6.832743 9.730859 25 6 0 1.262152 7.312343 11.070411 26 6 0 1.073465 6.430198 12.142093 27 6 0 0.717933 6.904552 13.394174 28 6 0 0.546161 8.280419 13.593690 29 6 0 0.735338 9.171499 12.529168 30 6 0 1.090333 8.686940 11.281261 31 6 0 0.179226 8.773383 14.884755 32 1 0 5.307526 7.924267 0.468390 33 1 0 4.788318 5.063684 3.446140 34 1 0 1.203755 6.314450 3.199553 35 1 0 -0.324376 10.005389 1.700937 36 1 0 2.608458 8.912611 6.610058 37 1 0 1.569891 4.611625 9.951705 38 1 0 1.209195 5.361911 12.009974 39 1 0 0.574185 6.217329 14.220777 40 1 0 0.602286 10.236353 12.686909 41 1 0 1.238991 9.367503 10.450396 42 1 0 4.694097 8.587494 4.956094 43 1 0 5.024911 6.918748 5.491766 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.043067 0.000000 3 F 5.681410 5.441841 0.000000 4 O 2.793319 4.939467 4.248896 0.000000 5 H 2.770262 4.445609 4.574308 0.966117 0.000000 6 N 6.837658 5.618839 5.607894 4.199307 4.786067 7 N 6.512385 5.390914 3.606813 4.009117 4.660417 8 N 5.313314 5.455723 3.710773 2.862224 3.642837 9 N 2.599526 7.608821 4.761401 4.200554 4.227437 10 N 9.348456 14.559641 11.586416 11.715721 11.606147 11 C 7.263378 5.464264 4.844476 4.599193 5.186048 12 C 5.572900 5.586667 4.979729 3.041268 3.755349 13 C 4.280577 5.817887 2.997673 2.350353 3.197644 14 C 3.331939 4.913275 2.864039 1.408485 1.947887 15 C 4.525618 3.619498 2.367943 2.463523 2.521277 16 C 5.022013 2.345080 3.635029 2.785922 2.486383 17 C 6.304612 1.341587 4.101292 4.172661 3.816235 18 C 7.041523 2.370416 3.636014 5.063542 4.819102 19 C 6.684880 3.602013 2.370909 4.861803 4.808765 20 C 5.540885 4.085039 1.362486 3.764389 3.876033 21 C 2.812913 5.804572 2.885972 2.392343 2.674090 22 C 1.772548 6.636373 4.199370 2.865018 2.958641 23 C 1.692865 8.359947 6.624969 4.437780 4.345720 24 C 2.558907 8.499870 6.087498 4.897104 4.845118 25 C 3.991368 9.720002 7.085832 6.355477 6.280393 26 C 4.684649 10.796526 8.441282 7.305719 7.199283 27 C 6.062405 11.968429 9.452112 8.644370 8.530306 28 C 6.765692 12.173687 9.303001 9.132937 9.034955 29 C 6.312632 11.236400 8.095932 8.399178 8.328612 30 C 5.003287 9.983001 6.897154 7.015676 6.960611 31 C 8.190025 13.480510 10.544846 10.557317 10.452247 32 H 8.306998 5.754976 5.413319 5.616312 6.141934 33 H 5.012372 5.967616 5.578780 2.736141 3.446301 34 H 4.731363 2.553115 4.532670 2.437292 1.989104 35 H 8.020206 2.601789 4.540723 6.104873 5.795955 36 H 3.760441 6.098871 2.218664 3.374474 3.638876 37 H 2.426299 9.120981 7.692671 5.210507 5.073571 38 H 4.397058 10.835450 8.828861 7.151386 7.033185 39 H 6.751541 12.826040 10.479963 9.430535 9.301501 40 H 7.146886 11.592198 8.224684 9.029529 8.971648 41 H 4.951610 9.311904 5.952416 6.580689 6.557480 42 H 4.943403 6.223064 2.332118 3.301959 4.059533 43 H 3.935459 6.710797 3.893330 2.527547 3.469440 6 7 8 9 10 6 N 0.000000 7 N 2.262459 0.000000 8 N 2.188132 1.350203 0.000000 9 N 8.016810 6.940194 6.042709 0.000000 10 N 15.574204 14.365390 13.543415 7.600406 0.000000 11 C 1.358546 1.319605 2.078437 8.015107 15.526685 12 C 1.318043 2.206611 1.347547 6.807550 14.334039 13 C 3.591985 2.426276 1.439107 4.690057 12.127545 14 C 4.341471 3.388100 2.479810 3.777701 11.368377 15 C 4.476981 3.301150 2.945697 4.633528 12.040003 16 C 4.443017 3.840534 3.549188 5.556918 12.880674 17 C 5.144141 4.462629 4.538261 6.595204 13.658717 18 C 5.859068 4.693400 5.038794 6.833536 13.623961 19 C 5.829616 4.215072 4.588132 6.116054 12.863451 20 C 5.183351 3.489231 3.577672 5.029379 12.088257 21 C 5.769705 4.601613 3.772558 2.380478 9.926515 22 C 6.749353 5.846418 4.861326 1.338126 8.896353 23 C 8.482583 7.988570 6.836290 2.305337 7.769257 24 C 8.883018 8.032182 7.018334 1.342512 6.858420 25 C 10.304434 9.337541 8.379992 2.436584 5.387481 26 C 11.303729 10.505060 9.467351 3.717076 4.829407 27 C 12.621328 11.724797 10.733057 4.857034 3.506635 28 C 13.026606 11.906544 11.032069 5.057779 2.591640 29 C 12.176229 10.895437 10.120045 4.211213 3.510604 30 C 10.807268 9.575496 8.770070 2.826661 4.832028 31 C 14.430102 13.256655 12.413378 6.455639 1.161778 32 H 2.150530 2.098097 3.120496 8.961596 16.437701 33 H 2.148700 3.233000 2.134421 6.599437 14.032740 34 H 4.245004 4.190639 3.662777 5.767547 13.118325 35 H 6.706884 5.605216 6.057322 7.738612 14.259089 36 H 6.276439 4.755901 4.183542 2.555983 9.718379 37 H 9.203494 8.888644 7.684535 3.342477 7.710099 38 H 11.151778 10.565953 9.442111 4.076634 5.628981 39 H 13.421767 12.631680 11.591990 5.821771 3.485714 40 H 12.672530 11.239041 10.570118 4.849129 3.492401 41 H 10.207657 8.825200 8.125125 2.459092 5.652835 42 H 4.202266 2.488423 2.049052 4.796792 12.001170 43 H 3.982036 3.227127 2.077700 4.589371 11.856865 11 12 13 14 15 11 C 0.000000 12 C 2.085654 0.000000 13 C 3.461354 2.519030 0.000000 14 C 4.318521 3.262821 1.546094 0.000000 15 C 4.170002 3.765061 2.559733 1.568080 0.000000 16 C 4.321290 3.949060 3.586367 2.568794 1.398107 17 C 4.814737 4.946762 4.732123 3.842576 2.402951 18 C 5.222947 5.715447 5.120533 4.372499 2.804432 19 C 5.044397 5.539475 4.429811 3.844145 2.399702 20 C 4.520067 4.644835 3.159276 2.586110 1.395302 21 C 5.670137 4.647249 2.502199 1.474620 2.423029 22 C 6.837342 5.532681 3.586768 2.569134 3.607353 23 C 8.838557 7.202778 5.658217 4.737707 5.835558 24 C 9.032989 7.623578 5.702149 4.793206 5.749568 25 C 10.394136 9.048110 7.019195 6.159608 7.020706 26 C 11.505574 10.019676 8.138939 7.296934 8.233627 27 C 12.769325 11.341386 9.372887 8.554320 9.426370 28 C 13.031162 11.779274 9.631446 8.835309 9.574801 29 C 12.066915 10.971355 8.710996 7.927728 8.559584 30 C 10.724834 9.601258 7.371204 6.555201 7.230422 31 C 14.403599 13.186905 11.002951 10.229069 10.927456 32 H 1.081460 3.129421 4.448221 5.275596 4.922025 33 H 3.146207 1.080349 2.850913 3.371578 4.159088 34 H 4.455857 3.705656 3.813747 2.793208 2.178283 35 H 6.029651 6.684660 6.197584 5.454485 3.886936 36 H 5.949570 5.256331 2.906300 2.193047 2.667579 37 H 9.667145 7.923491 6.571764 5.683907 6.796515 38 H 11.480394 9.855659 8.181830 7.345647 8.376170 39 H 13.639607 12.128739 10.254547 9.444378 10.361313 40 H 12.455024 11.510225 9.162450 8.419866 8.928568 41 H 10.015010 9.053277 6.732640 5.938332 6.488641 42 H 3.736840 3.333557 1.088274 2.173825 2.829855 43 H 4.104001 2.773739 1.093324 2.149673 3.492830 16 17 18 19 20 16 C 0.000000 17 C 1.387027 0.000000 18 C 2.431419 1.398303 0.000000 19 C 2.765199 2.372065 1.374600 0.000000 20 C 2.401551 2.743528 2.393266 1.364247 0.000000 21 C 3.541759 4.678578 4.977694 4.248491 2.985128 22 C 4.478995 5.649192 6.066794 5.453080 4.276359 23 C 6.415748 7.601037 8.196437 7.749698 6.646683 24 C 6.523050 7.603331 7.966642 7.355152 6.287025 25 C 7.824901 8.814578 9.055351 8.386250 7.394932 26 C 8.949408 9.973934 10.307532 9.706772 8.708803 27 C 10.171982 11.132809 11.373930 10.731590 9.789315 28 C 10.406521 11.266285 11.335757 10.603216 9.740045 29 C 9.463136 10.259921 10.215088 9.413049 8.589444 30 C 8.138931 8.994202 9.019163 8.233193 7.341434 31 C 11.765141 12.576270 12.583374 11.833106 11.021813 32 H 4.976789 5.208453 5.468176 5.364534 5.076137 33 H 4.274947 5.415941 6.332057 6.206671 5.230503 34 H 1.083521 2.127441 3.396953 3.846999 3.400597 35 H 3.398770 2.147589 1.088890 2.172764 3.393185 36 H 3.945095 4.863999 4.851656 3.889861 2.679345 37 H 7.269863 8.458469 9.132882 8.758525 7.673920 38 H 8.997017 10.089862 10.562481 10.047516 9.008417 39 H 11.056265 12.040581 12.341863 11.741191 10.788809 40 H 9.877356 10.576463 10.390323 9.526907 8.792295 41 H 7.468957 8.257331 8.169022 7.310791 6.455242 42 H 4.058005 5.018143 5.108867 4.175443 2.919851 43 H 4.450948 5.689167 6.162704 5.480968 4.174875 21 22 23 24 25 21 C 0.000000 22 C 1.385647 0.000000 23 C 3.801166 2.430823 0.000000 24 C 3.534533 2.225627 1.396879 0.000000 25 C 4.808551 3.604177 2.549813 1.471191 0.000000 26 C 6.029155 4.732654 3.020528 2.508561 1.400816 27 C 7.224760 5.987866 4.404579 3.777358 2.421227 28 C 7.416204 6.330051 5.216573 4.266806 2.795845 29 C 6.467931 5.542690 4.965357 3.756600 2.421149 30 C 5.102911 4.158414 3.789113 2.477876 1.401248 31 C 8.795177 7.743743 6.621328 5.696648 4.225705 32 H 6.596470 7.815044 9.873924 10.023106 11.364082 33 H 4.659417 5.297924 6.656597 7.249998 8.695966 34 H 3.871879 4.587312 6.228263 6.566101 7.934079 35 H 6.002800 7.045955 9.118164 8.853789 9.877075 36 H 1.085026 2.090839 4.466307 3.874318 4.926272 37 H 4.847477 3.493485 1.081355 2.233059 2.939403 38 H 6.214694 4.850145 2.716410 2.745930 2.165587 39 H 8.162364 6.879401 5.061374 4.654696 3.405460 40 H 6.946799 6.183093 5.910703 4.625146 3.405631 41 H 4.466255 3.762864 4.059129 2.664694 2.146774 42 H 2.703277 3.911101 6.130875 5.935288 7.126649 43 H 2.782080 3.515914 5.261788 5.427705 6.740516 26 27 28 29 30 26 C 0.000000 27 C 1.385324 0.000000 28 C 2.410083 1.400829 0.000000 29 C 2.789065 2.426435 1.401078 0.000000 30 C 2.415409 2.789264 2.410127 1.384952 0.000000 31 C 3.716500 2.450422 1.429862 2.452865 3.717897 32 H 12.507392 13.754275 13.966779 12.958505 11.631189 33 H 9.554428 10.905054 11.459321 10.761142 9.391070 34 H 8.944238 10.223235 10.598846 9.768514 8.423513 35 H 11.124463 12.142215 12.048690 10.911872 9.773551 36 H 6.254758 7.323293 7.309162 6.213813 4.916886 37 H 2.889887 4.223025 5.269926 5.303984 4.313454 38 H 1.084950 2.130045 3.386068 3.873895 3.406019 39 H 2.148377 1.084533 2.156470 3.408025 3.873777 40 H 3.873712 3.408005 2.156636 1.084665 2.148189 41 H 3.393670 3.873430 3.397361 2.147877 1.084252 42 H 8.330755 9.478574 9.586851 8.565295 7.280435 43 H 7.751094 8.999907 9.357057 8.544024 7.219810 31 32 33 34 35 31 C 0.000000 32 H 15.324883 0.000000 33 H 12.878180 4.161671 0.000000 34 H 11.984989 5.185720 3.804512 0.000000 35 H 13.250831 6.129320 7.321600 4.266622 0.000000 36 H 8.625032 6.780993 5.438419 4.511670 5.821954 37 H 6.602209 10.718059 7.272208 6.973179 10.037735 38 H 4.578575 12.512799 9.286458 8.861765 11.410081 39 H 2.670257 14.643985 11.626806 11.039618 13.111186 40 H 2.673909 13.295759 11.387325 10.283628 11.027403 41 H 4.597784 10.875493 8.954339 7.867471 8.910895 42 H 10.908571 4.577734 3.834850 4.520470 6.147483 43 H 10.730731 5.130813 2.771610 4.496737 7.246558 36 37 38 39 40 36 H 0.000000 37 H 5.544701 0.000000 38 H 6.612450 2.220248 0.000000 39 H 8.326216 4.668478 2.454105 0.000000 40 H 6.534917 6.328915 4.958504 4.301871 0.000000 41 H 4.102507 4.793388 4.298597 4.957957 2.482395 42 H 2.681638 7.108047 8.503302 10.412767 8.900963 43 H 3.326456 6.095165 7.711710 9.823268 9.073929 41 42 43 41 H 0.000000 42 H 6.537088 0.000000 43 H 6.702060 1.783562 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): 0.3177099 0.0584339 0.0553670 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 2805.3614200356 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 : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.92D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-102033.chk" B after Tr= -0.000067 0.000038 -0.000021 Rot= 1.000000 -0.000001 0.000000 0.000003 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36834048. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 2493. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2981 854. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 193. Iteration 1 A^-1*A deviation from orthogonality is 2.07D-15 for 1706 220. Error on total polarization charges = 0.00580 SCF Done: E(RPBE1PBE) = -1753.08832305 A.U. after 5 cycles NFock= 5 Conv=0.87D-08 -V/T= 2.0069 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 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 0.000000502 -0.000000123 0.000000018 2 9 -0.000000627 -0.000000365 0.000000419 3 9 -0.000000538 0.000000133 0.000000029 4 8 -0.000000467 -0.000000180 -0.000000040 5 1 0.000000434 -0.000000007 0.000000110 6 7 -0.000000521 0.000000252 -0.000000323 7 7 -0.000000738 0.000000334 -0.000000490 8 7 -0.000000390 0.000000290 -0.000000261 9 7 0.000000267 -0.000000049 -0.000000167 10 7 0.000000982 -0.000000194 0.000000390 11 6 -0.000000642 0.000000557 -0.000000357 12 6 -0.000000394 0.000000274 -0.000000529 13 6 -0.000000389 0.000000203 -0.000000347 14 6 0.000000001 0.000000346 0.000000052 15 6 -0.000000568 -0.000000015 -0.000000072 16 6 -0.000000428 -0.000000036 0.000000111 17 6 -0.000000760 -0.000000485 0.000000100 18 6 -0.000000982 -0.000000319 0.000000239 19 6 -0.000000792 -0.000000044 0.000000128 20 6 -0.000000763 -0.000000294 -0.000000135 21 6 -0.000000095 -0.000000087 -0.000000343 22 6 0.000000056 0.000000199 0.000000203 23 6 0.000000593 0.000000055 0.000000015 24 6 0.000000531 -0.000000108 0.000000217 25 6 0.000000568 -0.000000092 0.000000172 26 6 0.000000921 -0.000000170 0.000000041 27 6 0.000000926 -0.000000113 0.000000346 28 6 0.000000797 -0.000000159 0.000000294 29 6 0.000000549 -0.000000055 0.000000193 30 6 0.000000467 -0.000000137 0.000000112 31 6 0.000000970 -0.000000268 0.000000090 32 1 -0.000000935 0.000000380 -0.000000410 33 1 -0.000000123 0.000000400 -0.000000281 34 1 -0.000000344 -0.000000098 0.000000227 35 1 -0.000001054 -0.000000448 0.000000335 36 1 -0.000000210 0.000000113 -0.000000101 37 1 0.000000846 -0.000000054 0.000000090 38 1 0.000000982 -0.000000033 0.000000175 39 1 0.000001186 -0.000000125 0.000000189 40 1 0.000000436 -0.000000201 0.000000176 41 1 0.000000246 -0.000000102 0.000000117 42 1 -0.000000397 0.000000338 -0.000000391 43 1 -0.000000101 0.000000490 -0.000000339 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001186 RMS 0.000000424 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000437 RMS 0.000000062 Search for a local minimum. Step number 26 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 26 DE= -2.77D-11 DEPred=-1.32D-11 R= 2.11D+00 Trust test= 2.11D+00 RLast= 1.57D-04 DXMaxT set to 9.62D-02 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 ITU= -1 1 0 -1 1 0 Eigenvalues --- 0.00070 0.00319 0.00409 0.00535 0.00993 Eigenvalues --- 0.01238 0.01492 0.01547 0.01714 0.01796 Eigenvalues --- 0.01823 0.01866 0.01904 0.02030 0.02064 Eigenvalues --- 0.02073 0.02075 0.02137 0.02143 0.02169 Eigenvalues --- 0.02179 0.02182 0.02209 0.02215 0.02217 Eigenvalues --- 0.02293 0.02299 0.02368 0.02489 0.02507 Eigenvalues --- 0.02526 0.03150 0.03798 0.04739 0.04837 Eigenvalues --- 0.05554 0.06231 0.06443 0.07298 0.07333 Eigenvalues --- 0.07877 0.08256 0.09448 0.12735 0.12857 Eigenvalues --- 0.15574 0.15653 0.15827 0.15953 0.15985 Eigenvalues --- 0.16001 0.16005 0.16007 0.16013 0.16123 Eigenvalues --- 0.16331 0.16499 0.19109 0.20862 0.22037 Eigenvalues --- 0.22511 0.22931 0.23263 0.23614 0.23862 Eigenvalues --- 0.23913 0.24224 0.24420 0.24853 0.24932 Eigenvalues --- 0.25054 0.25078 0.25232 0.25872 0.26406 Eigenvalues --- 0.27281 0.28195 0.31963 0.33331 0.34239 Eigenvalues --- 0.34313 0.34692 0.34954 0.35220 0.35321 Eigenvalues --- 0.35370 0.35404 0.35455 0.35539 0.35714 Eigenvalues --- 0.35818 0.35904 0.36347 0.36697 0.39927 Eigenvalues --- 0.40221 0.40687 0.41301 0.41814 0.42468 Eigenvalues --- 0.43579 0.43963 0.44645 0.45509 0.45879 Eigenvalues --- 0.46385 0.46690 0.46768 0.47626 0.49007 Eigenvalues --- 0.49387 0.50883 0.51666 0.52411 0.52413 Eigenvalues --- 0.53870 0.54358 0.55248 0.56932 0.59416 Eigenvalues --- 0.60196 0.66201 1.27011 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 26 25 24 23 22 21 20 19 18 17 RFO step: Lambda=-3.55451741D-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. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.39644 0.60356 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002942 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 3.34963 0.00000 -0.00000 0.00000 0.00000 3.34963 R2 3.19905 -0.00000 -0.00000 -0.00000 -0.00000 3.19905 R3 2.53523 -0.00000 0.00000 -0.00000 -0.00000 2.53523 R4 2.57473 0.00000 -0.00000 0.00000 0.00000 2.57473 R5 1.82570 -0.00000 0.00000 -0.00000 -0.00000 1.82570 R6 2.66165 0.00000 -0.00000 0.00000 0.00000 2.66165 R7 2.56728 0.00000 0.00000 0.00000 0.00000 2.56728 R8 2.49074 -0.00000 0.00000 -0.00000 -0.00000 2.49074 R9 2.55151 0.00000 -0.00000 0.00000 0.00000 2.55151 R10 2.49369 -0.00000 -0.00000 -0.00000 -0.00000 2.49369 R11 2.54650 0.00000 -0.00000 0.00000 0.00000 2.54650 R12 2.71952 -0.00000 0.00000 -0.00000 0.00000 2.71952 R13 2.52869 -0.00000 -0.00000 -0.00000 -0.00000 2.52869 R14 2.53698 0.00000 0.00000 0.00000 0.00000 2.53698 R15 2.19544 0.00000 -0.00000 0.00000 0.00000 2.19544 R16 2.04366 -0.00000 0.00000 -0.00000 -0.00000 2.04366 R17 2.04156 -0.00000 0.00000 -0.00000 -0.00000 2.04156 R18 2.92169 -0.00000 -0.00000 -0.00000 -0.00000 2.92169 R19 2.05654 -0.00000 0.00000 -0.00000 -0.00000 2.05654 R20 2.06608 -0.00000 0.00000 -0.00000 -0.00000 2.06608 R21 2.96324 -0.00000 -0.00000 0.00000 -0.00000 2.96324 R22 2.78663 -0.00000 0.00000 -0.00000 -0.00000 2.78663 R23 2.64204 -0.00000 -0.00000 -0.00000 -0.00000 2.64204 R24 2.63674 -0.00000 0.00000 -0.00000 0.00000 2.63674 R25 2.62110 -0.00000 -0.00000 0.00000 -0.00000 2.62110 R26 2.04756 -0.00000 -0.00000 -0.00000 -0.00000 2.04756 R27 2.64241 0.00000 0.00000 0.00000 0.00000 2.64241 R28 2.59762 0.00000 -0.00000 0.00000 0.00000 2.59762 R29 2.05770 -0.00000 0.00000 -0.00000 -0.00000 2.05770 R30 2.57805 0.00000 -0.00000 -0.00000 -0.00000 2.57805 R31 2.61849 0.00000 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1.78666 A4 1.78443 0.00000 -0.00000 0.00000 -0.00000 1.78443 A5 1.91566 -0.00000 0.00000 -0.00000 0.00000 1.91566 A6 2.10921 -0.00000 0.00000 -0.00000 -0.00000 2.10921 A7 2.25738 0.00000 -0.00000 0.00000 0.00000 2.25738 A8 1.95915 0.00000 0.00000 0.00000 0.00000 1.95915 A9 2.01219 -0.00000 0.00000 -0.00000 0.00000 2.01219 A10 2.15049 0.00000 -0.00000 0.00000 0.00000 2.15049 A11 2.12048 -0.00000 0.00000 -0.00000 -0.00000 2.12048 A12 1.92582 0.00000 -0.00000 0.00000 0.00000 1.92582 A13 2.21596 0.00000 0.00000 0.00000 0.00000 2.21596 A14 2.14141 -0.00000 0.00000 -0.00000 -0.00000 2.14141 A15 1.95987 0.00000 -0.00000 0.00000 -0.00000 1.95987 A16 1.87668 -0.00000 0.00000 -0.00000 -0.00000 1.87668 A17 1.91114 0.00000 -0.00000 0.00000 0.00000 1.91114 A18 1.91981 0.00000 0.00000 -0.00000 0.00000 1.91981 A19 1.88204 -0.00000 -0.00000 -0.00000 -0.00000 1.88204 A20 1.91428 -0.00000 0.00000 -0.00000 -0.00000 1.91428 A21 1.83799 0.00000 -0.00000 0.00000 -0.00000 1.83799 A22 1.94782 0.00000 -0.00000 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0.00000 0.00000 -0.00570 D95 -0.00119 0.00000 0.00000 0.00000 0.00000 -0.00119 D96 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D97 3.13793 0.00000 0.00000 -0.00000 0.00000 3.13793 D98 -0.00246 0.00000 0.00000 0.00000 0.00000 -0.00246 D99 0.00151 0.00000 -0.00000 0.00000 -0.00000 0.00151 D100 -3.14085 0.00000 -0.00000 0.00000 -0.00000 -3.14085 D101 -3.14129 0.00000 0.00000 -0.00000 0.00000 -3.14129 D102 -0.00045 0.00000 0.00000 -0.00000 0.00000 -0.00045 D103 0.00063 -0.00000 -0.00000 0.00000 -0.00000 0.00063 D104 3.14129 0.00000 -0.00000 -0.00000 -0.00000 3.14129 D105 -3.14019 -0.00000 -0.00000 -0.00000 -0.00000 -3.14020 D106 0.00046 0.00000 -0.00000 -0.00000 -0.00000 0.00046 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000181 0.000006 NO RMS Displacement 0.000029 0.000004 NO Predicted change in Energy=-1.773990D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.191398 5.345261 7.724051 2 9 0 -0.334191 7.412747 1.482931 3 9 0 2.978272 10.160500 4.813258 4 8 0 2.743900 5.924568 5.047902 5 1 0 1.795054 5.746333 5.011786 6 7 0 5.128407 6.101752 1.595814 7 7 0 4.904528 8.157278 2.514189 8 7 0 4.749502 7.197756 3.451382 9 7 0 1.894239 7.714412 8.751844 10 7 0 -0.119095 9.172621 15.934203 11 6 0 5.129634 7.449332 1.423548 12 6 0 4.881055 5.982157 2.884904 13 6 0 4.434565 7.540339 4.813175 14 6 0 2.941060 7.315869 5.144026 15 6 0 2.029995 8.099029 4.136308 16 6 0 1.211853 7.396928 3.246138 17 6 0 0.446074 8.101761 2.329277 18 6 0 0.411180 9.499621 2.324508 19 6 0 1.256963 10.161034 3.182827 20 6 0 2.069582 9.491096 4.050008 21 6 0 2.590794 7.835699 6.478790 22 6 0 2.218865 7.113336 7.601233 23 6 0 1.743235 5.493102 9.349808 24 6 0 1.636305 6.832743 9.730859 25 6 0 1.262152 7.312343 11.070410 26 6 0 1.073413 6.430195 12.142080 27 6 0 0.717879 6.904550 13.394160 28 6 0 0.546158 8.280421 13.593687 29 6 0 0.735386 9.171504 12.529177 30 6 0 1.090382 8.686944 11.281270 31 6 0 0.179221 8.773387 14.884751 32 1 0 5.307516 7.924278 0.468383 33 1 0 4.788335 5.063695 3.446138 34 1 0 1.203759 6.314439 3.199563 35 1 0 -0.324401 10.005367 1.700951 36 1 0 2.608460 8.912611 6.610056 37 1 0 1.569909 4.611624 9.951707 38 1 0 1.209099 5.361903 12.009951 39 1 0 0.574090 6.217323 14.220753 40 1 0 0.602373 10.236362 12.686926 41 1 0 1.239079 9.367510 10.450415 42 1 0 4.694096 8.587506 4.956088 43 1 0 5.024921 6.918763 5.491761 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.043059 0.000000 3 F 5.681410 5.441841 0.000000 4 O 2.793319 4.939468 4.248895 0.000000 5 H 2.770259 4.445608 4.574308 0.966117 0.000000 6 N 6.837660 5.618846 5.607892 4.199307 4.786066 7 N 6.512387 5.390918 3.606810 4.009116 4.660416 8 N 5.313317 5.455727 3.710770 2.862224 3.642836 9 N 2.599526 7.608811 4.761401 4.200554 4.227436 10 N 9.348457 14.559625 11.586414 11.715721 11.606146 11 C 7.263380 5.464271 4.844473 4.599193 5.186047 12 C 5.572903 5.586672 4.979727 3.041268 3.755348 13 C 4.280580 5.817889 2.997671 2.350353 3.197643 14 C 3.331940 4.913275 2.864039 1.408486 1.947887 15 C 4.525615 3.619498 2.367943 2.463523 2.521277 16 C 5.022007 2.345080 3.635029 2.785923 2.486383 17 C 6.304605 1.341587 4.101292 4.172661 3.816234 18 C 7.041516 2.370416 3.636014 5.063543 4.819102 19 C 6.684875 3.602013 2.370909 4.861804 4.808765 20 C 5.540883 4.085039 1.362486 3.764389 3.876034 21 C 2.812913 5.804569 2.885972 2.392343 2.674090 22 C 1.772548 6.636366 4.199370 2.865018 2.958640 23 C 1.692865 8.359934 6.624969 4.437779 4.345716 24 C 2.558907 8.499857 6.087499 4.897104 4.845115 25 C 3.991369 9.719987 7.085832 6.355478 6.280390 26 C 4.684650 10.796490 8.441285 7.305719 7.199273 27 C 6.062406 11.968395 9.452114 8.644370 8.530297 28 C 6.765693 12.173671 9.303000 9.132937 9.034953 29 C 6.312633 11.236404 8.095928 8.399178 8.328618 30 C 5.003288 9.983007 6.897150 7.015677 6.960618 31 C 8.190026 13.480494 10.544845 10.557317 10.452245 32 H 8.307000 5.754983 5.413317 5.616312 6.141933 33 H 5.012375 5.967621 5.578778 2.736141 3.446299 34 H 4.731356 2.553115 4.532670 2.437292 1.989101 35 H 8.020198 2.601789 4.540724 6.104873 5.795955 36 H 3.760441 6.098869 2.218665 3.374474 3.638876 37 H 2.426298 9.120968 7.692670 5.210507 5.073567 38 H 4.397059 10.835398 8.828868 7.151387 7.033168 39 H 6.751541 12.825994 10.479967 9.430534 9.301488 40 H 7.146887 11.592215 8.224677 9.029529 8.971657 41 H 4.951611 9.311930 5.952408 6.580690 6.557494 42 H 4.943407 6.223065 2.332115 3.301959 4.059533 43 H 3.935465 6.710799 3.893327 2.527547 3.469440 6 7 8 9 10 6 N 0.000000 7 N 2.262459 0.000000 8 N 2.188132 1.350203 0.000000 9 N 8.016812 6.940195 6.042711 0.000000 10 N 15.574206 14.365392 13.543417 7.600405 0.000000 11 C 1.358546 1.319605 2.078437 8.015109 15.526686 12 C 1.318043 2.206611 1.347547 6.807552 14.334042 13 C 3.591985 2.426276 1.439107 4.690061 12.127548 14 C 4.341471 3.388100 2.479810 3.777701 11.368377 15 C 4.476983 3.301152 2.945698 4.633523 12.039997 16 C 4.443021 3.840538 3.549191 5.556910 12.880664 17 C 5.144147 4.462633 4.538264 6.595195 13.658703 18 C 5.859073 4.693404 5.038796 6.833527 13.623946 19 C 5.829619 4.215073 4.588134 6.116048 12.863440 20 C 5.183351 3.489231 3.577672 5.029376 12.088251 21 C 5.769705 4.601613 3.772558 2.380478 9.926514 22 C 6.749354 5.846419 4.861328 1.338126 8.896353 23 C 8.482586 7.988573 6.836294 2.305337 7.769259 24 C 8.883021 8.032185 7.018337 1.342512 6.858421 25 C 10.304437 9.337544 8.379996 2.436584 5.387481 26 C 11.303741 10.505072 9.467365 3.717077 4.829407 27 C 12.621339 11.724808 10.733070 4.857035 3.506635 28 C 13.026609 11.906545 11.032072 5.057779 2.591640 29 C 12.176224 10.895430 10.120038 4.211212 3.510604 30 C 10.807262 9.575488 8.770062 2.826659 4.832028 31 C 14.430104 13.256656 12.413380 6.455638 1.161778 32 H 2.150530 2.098097 3.120496 8.961597 16.437702 33 H 2.148700 3.233000 2.134420 6.599440 14.032744 34 H 4.245010 4.190643 3.662781 5.767540 13.118315 35 H 6.706890 5.605220 6.057325 7.738601 14.259070 36 H 6.276439 4.755900 4.183541 2.555983 9.718378 37 H 9.203496 8.888646 7.684538 3.342477 7.710103 38 H 11.151798 10.565975 9.442135 4.076638 5.628980 39 H 13.421782 12.631697 11.592009 5.821772 3.485713 40 H 12.672519 11.239026 10.570103 4.849126 3.492401 41 H 10.207644 8.825183 8.125107 2.459088 5.652835 42 H 4.202265 2.488423 2.049052 4.796796 12.001173 43 H 3.982037 3.227127 2.077700 4.589375 11.856870 11 12 13 14 15 11 C 0.000000 12 C 2.085654 0.000000 13 C 3.461354 2.519030 0.000000 14 C 4.318521 3.262821 1.546093 0.000000 15 C 4.170004 3.765063 2.559734 1.568080 0.000000 16 C 4.321295 3.949064 3.586368 2.568795 1.398107 17 C 4.814743 4.946766 4.732124 3.842576 2.402951 18 C 5.222952 5.715451 5.120534 4.372499 2.804432 19 C 5.044400 5.539477 4.429811 3.844145 2.399702 20 C 4.520068 4.644836 3.159275 2.586109 1.395302 21 C 5.670137 4.647250 2.502199 1.474620 2.423027 22 C 6.837343 5.532683 3.586770 2.569134 3.607349 23 C 8.838559 7.202782 5.658222 4.737707 5.835553 24 C 9.032992 7.623582 5.702154 4.793207 5.749563 25 C 10.394139 9.048114 7.019200 6.159608 7.020700 26 C 11.505585 10.019690 8.138956 7.296936 8.233617 27 C 12.769335 11.341398 9.372901 8.554322 9.426360 28 C 13.031164 11.779278 9.631449 8.835309 9.574795 29 C 12.066909 10.971350 8.710988 7.927726 8.559584 30 C 10.724828 9.601252 7.371195 6.555198 7.230423 31 C 14.403600 13.186908 11.002954 10.229068 10.927450 32 H 1.081460 3.129421 4.448221 5.275596 4.922027 33 H 3.146207 1.080349 2.850913 3.371578 4.159089 34 H 4.455863 3.705662 3.813749 2.793209 2.178283 35 H 6.029658 6.684664 6.197585 5.454484 3.886936 36 H 5.949569 5.256331 2.906299 2.193047 2.667578 37 H 9.667147 7.923494 6.571768 5.683907 6.796510 38 H 11.480413 9.855682 8.181858 7.345652 8.376156 39 H 13.639622 12.128757 10.254568 9.444381 10.361299 40 H 12.455012 11.510214 9.162434 8.419862 8.928571 41 H 10.014996 9.053262 6.732619 5.938328 6.488647 42 H 3.736840 3.333557 1.088274 2.173825 2.829855 43 H 4.104001 2.773740 1.093324 2.149672 3.492830 16 17 18 19 20 16 C 0.000000 17 C 1.387027 0.000000 18 C 2.431419 1.398303 0.000000 19 C 2.765199 2.372065 1.374601 0.000000 20 C 2.401551 2.743528 2.393265 1.364247 0.000000 21 C 3.541756 4.678575 4.977691 4.248489 2.985126 22 C 4.478990 5.649185 6.066787 5.453075 4.276357 23 C 6.415739 7.601026 8.196427 7.749691 6.646679 24 C 6.523041 7.603320 7.966630 7.355144 6.287021 25 C 7.824891 8.814566 9.055338 8.386241 7.394927 26 C 8.949387 9.973905 10.307504 9.706754 8.708794 27 C 10.171961 11.132782 11.373902 10.731572 9.789305 28 C 10.406512 11.266271 11.335742 10.603205 9.740039 29 C 9.463137 10.259923 10.215089 9.413048 8.589443 30 C 8.138934 8.994207 9.019166 8.233194 7.341434 31 C 11.765130 12.576257 12.583359 11.833095 11.021807 32 H 4.976793 5.208459 5.468182 5.364537 5.076137 33 H 4.274950 5.415945 6.332060 6.206673 5.230503 34 H 1.083521 2.127441 3.396953 3.847000 3.400597 35 H 3.398770 2.147589 1.088890 2.172764 3.393184 36 H 3.945093 4.863997 4.851654 3.889859 2.679344 37 H 7.269854 8.458458 9.132871 8.758518 7.673916 38 H 8.996986 10.089821 10.562443 10.047491 9.008405 39 H 11.056238 12.040544 12.341826 11.741167 10.788797 40 H 9.877365 10.576476 10.390334 9.526913 8.792297 41 H 7.468972 8.257352 8.169041 7.310803 6.455247 42 H 4.058006 5.018144 5.108868 4.175443 2.919851 43 H 4.450949 5.689168 6.162704 5.480968 4.174875 21 22 23 24 25 21 C 0.000000 22 C 1.385647 0.000000 23 C 3.801166 2.430822 0.000000 24 C 3.534533 2.225627 1.396879 0.000000 25 C 4.808551 3.604177 2.549814 1.471191 0.000000 26 C 6.029158 4.732656 3.020527 2.508561 1.400816 27 C 7.224762 5.987867 4.404579 3.777358 2.421227 28 C 7.416203 6.330051 5.216574 4.266806 2.795845 29 C 6.467928 5.542689 4.965359 3.756600 2.421149 30 C 5.102908 4.158412 3.789115 2.477876 1.401248 31 C 8.795177 7.743743 6.621329 5.696648 4.225706 32 H 6.596470 7.815045 9.873926 10.023108 11.364084 33 H 4.659418 5.297926 6.656601 7.250003 8.695971 34 H 3.871876 4.587306 6.228254 6.566091 7.934069 35 H 6.002796 7.045947 9.118151 8.853775 9.877059 36 H 1.085026 2.090839 4.466307 3.874319 4.926272 37 H 4.847476 3.493485 1.081355 2.233059 2.939404 38 H 6.214700 4.850149 2.716409 2.745931 2.165588 39 H 8.162367 6.879402 5.061374 4.654696 3.405460 40 H 6.946795 6.183091 5.910706 4.625146 3.405631 41 H 4.466249 3.762861 4.059131 2.664694 2.146774 42 H 2.703278 3.911104 6.130880 5.935294 7.126655 43 H 2.782081 3.515918 5.261796 5.427713 6.740524 26 27 28 29 30 26 C 0.000000 27 C 1.385324 0.000000 28 C 2.410083 1.400829 0.000000 29 C 2.789065 2.426435 1.401078 0.000000 30 C 2.415409 2.789263 2.410127 1.384952 0.000000 31 C 3.716500 2.450422 1.429862 2.452865 3.717897 32 H 12.507402 13.754283 13.966781 12.958499 11.631182 33 H 9.554442 10.905067 11.459325 10.761138 9.391064 34 H 8.944215 10.223214 10.598836 9.768515 8.423516 35 H 11.124429 12.142181 12.048671 10.911872 9.773555 36 H 6.254762 7.323296 7.309162 6.213809 4.916882 37 H 2.889886 4.223025 5.269929 5.303988 4.313458 38 H 1.084950 2.130044 3.386068 3.873895 3.406019 39 H 2.148377 1.084533 2.156470 3.408025 3.873776 40 H 3.873712 3.408005 2.156636 1.084665 2.148189 41 H 3.393670 3.873430 3.397361 2.147877 1.084252 42 H 8.330775 9.478591 9.586856 8.565285 7.280424 43 H 7.751119 8.999929 9.357063 8.544014 7.219798 31 32 33 34 35 31 C 0.000000 32 H 15.324884 0.000000 33 H 12.878184 4.161671 0.000000 34 H 11.984979 5.185726 3.804517 0.000000 35 H 13.250811 6.129327 7.321603 4.266622 0.000000 36 H 8.625031 6.780992 5.438418 4.511668 5.821950 37 H 6.602212 10.718060 7.272212 6.973170 10.037722 38 H 4.578574 12.512817 9.286482 8.861732 11.410034 39 H 2.670257 14.643999 11.626825 11.039590 13.111141 40 H 2.673909 13.295747 11.387314 10.283638 11.027417 41 H 4.597784 10.875479 8.954325 7.867486 8.910917 42 H 10.908575 4.577734 3.834850 4.520472 6.147484 43 H 10.730736 5.130813 2.771610 4.496739 7.246559 36 37 38 39 40 36 H 0.000000 37 H 5.544701 0.000000 38 H 6.612458 2.220241 0.000000 39 H 8.326220 4.668477 2.454104 0.000000 40 H 6.534910 6.328920 4.958504 4.301871 0.000000 41 H 4.102498 4.793393 4.298598 4.957957 2.482394 42 H 2.681638 7.108051 8.503335 10.412792 8.900943 43 H 3.326455 6.095172 7.711752 9.823300 9.073908 41 42 43 41 H 0.000000 42 H 6.537062 0.000000 43 H 6.702030 1.783562 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): 0.3177095 0.0584340 0.0553671 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 2805.3615430444 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 : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.92D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-102033.chk" B after Tr= 0.000040 -0.000023 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= 36834048. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1945. Iteration 1 A*A^-1 deviation from orthogonality is 2.78D-15 for 2483 1750. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 3204. Iteration 1 A^-1*A deviation from orthogonality is 2.80D-15 for 3256 2535. Error on total polarization charges = 0.00580 SCF Done: E(RPBE1PBE) = -1753.08832305 A.U. after 6 cycles NFock= 6 Conv=0.15D-08 -V/T= 2.0069 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 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 0.000000470 -0.000000051 0.000000008 2 9 -0.000000671 -0.000000381 0.000000383 3 9 -0.000000614 0.000000116 -0.000000057 4 8 -0.000000165 0.000000003 -0.000000050 5 1 0.000000144 -0.000000046 0.000000087 6 7 -0.000000455 0.000000314 -0.000000344 7 7 -0.000000719 0.000000318 -0.000000440 8 7 -0.000000356 0.000000314 -0.000000267 9 7 0.000000258 -0.000000055 -0.000000054 10 7 0.000001002 -0.000000217 0.000000314 11 6 -0.000000702 0.000000472 -0.000000387 12 6 -0.000000452 0.000000323 -0.000000474 13 6 -0.000000323 0.000000244 -0.000000338 14 6 -0.000000117 0.000000142 0.000000078 15 6 -0.000000547 0.000000061 -0.000000131 16 6 -0.000000433 -0.000000110 0.000000146 17 6 -0.000000753 -0.000000366 0.000000160 18 6 -0.000000934 -0.000000357 0.000000227 19 6 -0.000000827 -0.000000127 0.000000116 20 6 -0.000000685 -0.000000210 -0.000000041 21 6 -0.000000076 -0.000000050 -0.000000209 22 6 0.000000120 0.000000145 0.000000079 23 6 0.000000605 0.000000013 0.000000058 24 6 0.000000494 -0.000000049 0.000000147 25 6 0.000000597 -0.000000085 0.000000149 26 6 0.000000909 -0.000000113 0.000000076 27 6 0.000000976 -0.000000140 0.000000261 28 6 0.000000817 -0.000000169 0.000000212 29 6 0.000000538 -0.000000096 0.000000148 30 6 0.000000452 -0.000000151 0.000000104 31 6 0.000000911 -0.000000194 0.000000300 32 1 -0.000000924 0.000000380 -0.000000437 33 1 -0.000000126 0.000000364 -0.000000305 34 1 -0.000000338 -0.000000145 0.000000180 35 1 -0.000001057 -0.000000421 0.000000311 36 1 -0.000000218 0.000000078 -0.000000089 37 1 0.000000844 -0.000000072 0.000000115 38 1 0.000001011 -0.000000072 0.000000165 39 1 0.000001192 -0.000000141 0.000000236 40 1 0.000000413 -0.000000166 0.000000192 41 1 0.000000232 -0.000000097 0.000000104 42 1 -0.000000424 0.000000347 -0.000000384 43 1 -0.000000068 0.000000446 -0.000000351 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001192 RMS 0.000000414 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000147 RMS 0.000000030 Search for a local minimum. Step number 27 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 27 DE= -6.37D-12 DEPred=-1.77D-11 R= 3.59D-01 Trust test= 3.59D-01 RLast= 9.45D-05 DXMaxT set to 9.62D-02 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 ITU= 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00073 0.00334 0.00405 0.00518 0.00977 Eigenvalues --- 0.01246 0.01492 0.01548 0.01714 0.01796 Eigenvalues --- 0.01823 0.01886 0.01893 0.02030 0.02071 Eigenvalues --- 0.02075 0.02087 0.02138 0.02143 0.02176 Eigenvalues --- 0.02179 0.02184 0.02209 0.02215 0.02227 Eigenvalues --- 0.02292 0.02298 0.02368 0.02487 0.02507 Eigenvalues --- 0.02525 0.03168 0.03826 0.04737 0.04846 Eigenvalues --- 0.05550 0.06237 0.06426 0.07282 0.07313 Eigenvalues --- 0.07885 0.08249 0.09435 0.12642 0.12858 Eigenvalues --- 0.15592 0.15633 0.15792 0.15957 0.15986 Eigenvalues --- 0.15999 0.16002 0.16006 0.16007 0.16132 Eigenvalues --- 0.16318 0.16560 0.19091 0.20872 0.22036 Eigenvalues --- 0.22519 0.22921 0.23254 0.23613 0.23846 Eigenvalues --- 0.23904 0.24237 0.24408 0.24804 0.24918 Eigenvalues --- 0.25064 0.25080 0.25217 0.25871 0.26419 Eigenvalues --- 0.27188 0.28193 0.31983 0.33349 0.34167 Eigenvalues --- 0.34306 0.34700 0.34952 0.35221 0.35321 Eigenvalues --- 0.35369 0.35394 0.35456 0.35537 0.35710 Eigenvalues --- 0.35813 0.35906 0.36292 0.36688 0.39883 Eigenvalues --- 0.40195 0.40714 0.41184 0.41811 0.42466 Eigenvalues --- 0.43538 0.43875 0.44603 0.45497 0.45821 Eigenvalues --- 0.46413 0.46680 0.46764 0.47492 0.48994 Eigenvalues --- 0.49394 0.51140 0.51660 0.52325 0.52412 Eigenvalues --- 0.53915 0.54363 0.55196 0.56839 0.57990 Eigenvalues --- 0.60179 0.66011 1.26939 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 27 26 25 24 23 22 21 20 19 18 RFO step: Lambda=-7.49863414D-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= 7.29346863D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000361 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 3.34963 0.00000 0.00000 0.00000 0.00000 3.34963 R2 3.19905 0.00000 0.00000 -0.00000 -0.00000 3.19905 R3 2.53523 -0.00000 0.00000 -0.00000 -0.00000 2.53523 R4 2.57473 0.00000 0.00000 0.00000 0.00000 2.57473 R5 1.82570 -0.00000 0.00000 -0.00000 -0.00000 1.82570 R6 2.66165 0.00000 0.00000 0.00000 0.00000 2.66165 R7 2.56728 0.00000 0.00000 0.00000 0.00000 2.56728 R8 2.49074 -0.00000 0.00000 -0.00000 -0.00000 2.49074 R9 2.55151 0.00000 0.00000 0.00000 0.00000 2.55151 R10 2.49369 -0.00000 0.00000 -0.00000 -0.00000 2.49369 R11 2.54650 0.00000 0.00000 0.00000 0.00000 2.54650 R12 2.71952 -0.00000 0.00000 -0.00000 -0.00000 2.71952 R13 2.52869 -0.00000 0.00000 -0.00000 -0.00000 2.52869 R14 2.53698 0.00000 0.00000 -0.00000 -0.00000 2.53698 R15 2.19544 0.00000 0.00000 0.00000 0.00000 2.19544 R16 2.04366 0.00000 0.00000 0.00000 0.00000 2.04366 R17 2.04156 -0.00000 0.00000 -0.00000 -0.00000 2.04156 R18 2.92169 -0.00000 0.00000 0.00000 0.00000 2.92169 R19 2.05654 -0.00000 0.00000 0.00000 0.00000 2.05654 R20 2.06608 0.00000 0.00000 0.00000 0.00000 2.06608 R21 2.96324 0.00000 0.00000 0.00000 0.00000 2.96324 R22 2.78663 -0.00000 0.00000 -0.00000 -0.00000 2.78663 R23 2.64204 -0.00000 0.00000 -0.00000 -0.00000 2.64204 R24 2.63674 -0.00000 0.00000 -0.00000 -0.00000 2.63674 R25 2.62110 -0.00000 0.00000 -0.00000 -0.00000 2.62110 R26 2.04756 -0.00000 0.00000 -0.00000 -0.00000 2.04756 R27 2.64241 -0.00000 0.00000 -0.00000 -0.00000 2.64241 R28 2.59762 0.00000 0.00000 0.00000 0.00000 2.59762 R29 2.05770 -0.00000 0.00000 -0.00000 -0.00000 2.05770 R30 2.57805 0.00000 0.00000 0.00000 0.00000 2.57805 R31 2.61849 0.00000 0.00000 -0.00000 -0.00000 2.61849 R32 2.05040 0.00000 0.00000 0.00000 0.00000 2.05040 R33 2.63972 -0.00000 0.00000 0.00000 0.00000 2.63972 R34 2.04346 0.00000 0.00000 0.00000 0.00000 2.04346 R35 2.78015 0.00000 0.00000 0.00000 0.00000 2.78015 R36 2.64716 -0.00000 0.00000 -0.00000 -0.00000 2.64716 R37 2.64797 -0.00000 0.00000 -0.00000 -0.00000 2.64797 R38 2.61788 0.00000 0.00000 0.00000 0.00000 2.61788 R39 2.05026 -0.00000 0.00000 -0.00000 -0.00000 2.05026 R40 2.64718 0.00000 0.00000 0.00000 0.00000 2.64718 R41 2.04947 -0.00000 0.00000 0.00000 0.00000 2.04947 R42 2.64765 0.00000 0.00000 0.00000 0.00000 2.64765 R43 2.70205 0.00000 0.00000 0.00000 0.00000 2.70205 R44 2.61718 0.00000 0.00000 0.00000 0.00000 2.61718 R45 2.04972 -0.00000 0.00000 -0.00000 -0.00000 2.04972 R46 2.04894 -0.00000 0.00000 -0.00000 -0.00000 2.04894 A1 1.55433 -0.00000 0.00000 -0.00000 -0.00000 1.55433 A2 1.89892 -0.00000 0.00000 -0.00000 -0.00000 1.89892 A3 1.78666 0.00000 0.00000 0.00000 0.00000 1.78666 A4 1.78443 0.00000 0.00000 0.00000 0.00000 1.78443 A5 1.91566 -0.00000 0.00000 -0.00000 -0.00000 1.91566 A6 2.10921 -0.00000 0.00000 -0.00000 -0.00000 2.10921 A7 2.25738 0.00000 0.00000 0.00000 0.00000 2.25738 A8 1.95915 0.00000 0.00000 0.00000 0.00000 1.95915 A9 2.01219 -0.00000 0.00000 -0.00000 -0.00000 2.01219 A10 2.15049 0.00000 0.00000 0.00000 0.00000 2.15049 A11 2.12048 0.00000 0.00000 -0.00000 -0.00000 2.12048 A12 1.92582 0.00000 0.00000 -0.00000 -0.00000 1.92582 A13 2.21596 0.00000 0.00000 0.00000 0.00000 2.21596 A14 2.14141 -0.00000 0.00000 -0.00000 -0.00000 2.14141 A15 1.95987 0.00000 0.00000 0.00000 0.00000 1.95987 A16 1.87668 -0.00000 0.00000 -0.00000 -0.00000 1.87668 A17 1.91114 0.00000 0.00000 0.00000 0.00000 1.91114 A18 1.91981 0.00000 0.00000 -0.00000 -0.00000 1.91981 A19 1.88204 -0.00000 0.00000 0.00000 0.00000 1.88204 A20 1.91428 -0.00000 0.00000 -0.00000 -0.00000 1.91428 A21 1.83799 0.00000 0.00000 0.00000 0.00000 1.83799 A22 1.94782 0.00000 0.00000 -0.00000 -0.00000 1.94782 A23 1.95707 -0.00000 0.00000 -0.00000 -0.00000 1.95707 A24 1.92966 -0.00000 0.00000 -0.00000 -0.00000 1.92966 A25 1.95192 0.00000 0.00000 -0.00000 -0.00000 1.95192 A26 1.84173 0.00000 0.00000 0.00000 0.00000 1.84173 A27 2.09250 0.00000 0.00000 -0.00000 -0.00000 2.09250 A28 2.11946 -0.00000 0.00000 -0.00000 -0.00000 2.11946 A29 2.06944 0.00000 0.00000 0.00000 0.00000 2.06944 A30 2.08147 0.00000 0.00000 0.00000 0.00000 2.08147 A31 2.13346 -0.00000 0.00000 -0.00000 -0.00000 2.13346 A32 2.06592 0.00000 0.00000 0.00000 0.00000 2.06592 A33 2.06818 0.00000 0.00000 0.00000 0.00000 2.06818 A34 2.09065 0.00000 0.00000 0.00000 0.00000 2.09065 A35 2.12237 -0.00000 0.00000 -0.00000 -0.00000 2.12237 A36 2.05277 0.00000 0.00000 0.00000 0.00000 2.05277 A37 2.07501 -0.00000 0.00000 0.00000 0.00000 2.07501 A38 2.15285 0.00000 0.00000 -0.00000 -0.00000 2.15285 A39 2.12601 -0.00000 0.00000 0.00000 0.00000 2.12601 A40 2.06513 -0.00000 0.00000 0.00000 0.00000 2.06513 A41 2.10840 0.00000 0.00000 0.00000 0.00000 2.10840 A42 2.10871 -0.00000 0.00000 -0.00000 -0.00000 2.10871 A43 2.23091 0.00000 0.00000 -0.00000 -0.00000 2.23091 A44 2.04375 -0.00000 0.00000 0.00000 0.00000 2.04375 A45 2.00842 0.00000 0.00000 0.00000 0.00000 2.00842 A46 1.96570 0.00000 0.00000 0.00000 0.00000 1.96570 A47 2.18988 -0.00000 0.00000 -0.00000 -0.00000 2.18988 A48 2.12643 0.00000 0.00000 0.00000 0.00000 2.12643 A49 1.94549 0.00000 0.00000 0.00000 0.00000 1.94549 A50 2.10110 -0.00000 0.00000 -0.00000 -0.00000 2.10110 A51 2.23655 0.00000 0.00000 0.00000 0.00000 2.23655 A52 2.00004 -0.00000 0.00000 -0.00000 -0.00000 2.00004 A53 2.09296 0.00000 0.00000 0.00000 0.00000 2.09296 A54 2.19012 0.00000 0.00000 -0.00000 -0.00000 2.19012 A55 2.12416 0.00000 0.00000 0.00000 0.00000 2.12416 A56 2.08058 -0.00000 0.00000 -0.00000 -0.00000 2.08058 A57 2.07845 0.00000 0.00000 0.00000 0.00000 2.07845 A58 2.10644 0.00000 0.00000 -0.00000 -0.00000 2.10644 A59 2.10604 0.00000 0.00000 0.00000 0.00000 2.10604 A60 2.07068 -0.00000 0.00000 -0.00000 -0.00000 2.07068 A61 2.09037 -0.00000 0.00000 0.00000 0.00000 2.09037 A62 2.10123 0.00000 0.00000 0.00000 0.00000 2.10123 A63 2.09158 -0.00000 0.00000 -0.00000 -0.00000 2.09158 A64 2.09427 -0.00000 0.00000 -0.00000 -0.00000 2.09427 A65 2.09288 -0.00000 0.00000 -0.00000 -0.00000 2.09288 A66 2.09603 0.00000 0.00000 0.00000 0.00000 2.09603 A67 2.09058 -0.00000 0.00000 -0.00000 -0.00000 2.09058 A68 2.09131 -0.00000 0.00000 -0.00000 -0.00000 2.09131 A69 2.10129 0.00000 0.00000 0.00000 0.00000 2.10129 A70 2.10625 0.00000 0.00000 0.00000 0.00000 2.10625 A71 2.07559 -0.00000 0.00000 -0.00000 -0.00000 2.07559 A72 2.10135 -0.00000 0.00000 0.00000 0.00000 2.10135 A73 3.14040 0.00000 0.00000 0.00000 0.00000 3.14040 A74 3.14141 -0.00000 0.00000 -0.00000 -0.00000 3.14141 D1 -0.00442 0.00000 0.00000 0.00000 0.00000 -0.00442 D2 3.08563 0.00000 0.00000 0.00000 0.00000 3.08563 D3 -0.00207 -0.00000 0.00000 -0.00000 -0.00000 -0.00207 D4 3.13046 -0.00000 0.00000 0.00000 0.00000 3.13046 D5 -2.88179 0.00000 0.00000 -0.00000 -0.00000 -2.88179 D6 -0.78735 -0.00000 0.00000 -0.00000 -0.00000 -0.78735 D7 1.27476 -0.00000 0.00000 -0.00000 -0.00000 1.27476 D8 0.00288 0.00000 0.00000 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0.08907 D82 -3.05301 0.00000 0.00000 -0.00000 -0.00000 -3.05301 D83 -3.13872 -0.00000 0.00000 -0.00000 -0.00000 -3.13872 D84 0.00993 -0.00000 0.00000 -0.00000 -0.00000 0.00993 D85 0.00336 0.00000 0.00000 -0.00000 -0.00000 0.00336 D86 -3.13117 -0.00000 0.00000 -0.00000 -0.00000 -3.13117 D87 3.13903 0.00000 0.00000 0.00000 0.00000 3.13903 D88 -0.00164 -0.00000 0.00000 -0.00000 -0.00000 -0.00164 D89 -0.00304 -0.00000 0.00000 0.00000 0.00000 -0.00304 D90 3.13948 -0.00000 0.00000 -0.00000 -0.00000 3.13948 D91 -0.00126 0.00000 0.00000 0.00000 0.00000 -0.00126 D92 -3.14038 -0.00000 0.00000 -0.00000 -0.00000 -3.14038 D93 3.13341 0.00000 0.00000 0.00000 0.00000 3.13341 D94 -0.00570 -0.00000 0.00000 0.00000 0.00000 -0.00570 D95 -0.00119 0.00000 0.00000 0.00000 0.00000 -0.00119 D96 -3.14159 0.00000 0.00000 -0.00000 -0.00000 -3.14159 D97 3.13793 0.00000 0.00000 0.00000 0.00000 3.13793 D98 -0.00246 0.00000 0.00000 0.00000 0.00000 -0.00246 D99 0.00151 -0.00000 0.00000 -0.00000 -0.00000 0.00151 D100 -3.14085 0.00000 0.00000 0.00000 0.00000 -3.14085 D101 -3.14129 -0.00000 0.00000 -0.00000 -0.00000 -3.14129 D102 -0.00045 0.00000 0.00000 0.00000 0.00000 -0.00045 D103 0.00063 0.00000 0.00000 0.00000 0.00000 0.00063 D104 3.14129 0.00000 0.00000 0.00000 0.00000 3.14129 D105 -3.14020 -0.00000 0.00000 -0.00000 -0.00000 -3.14020 D106 0.00046 -0.00000 0.00000 -0.00000 -0.00000 0.00046 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000021 0.000006 NO RMS Displacement 0.000004 0.000004 YES Predicted change in Energy=-1.033393D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.191398 5.345261 7.724053 2 9 0 -0.334187 7.412745 1.482927 3 9 0 2.978270 10.160499 4.813258 4 8 0 2.743898 5.924566 5.047903 5 1 0 1.795051 5.746332 5.011787 6 7 0 5.128405 6.101758 1.595812 7 7 0 4.904531 8.157282 2.514193 8 7 0 4.749501 7.197757 3.451383 9 7 0 1.894239 7.714411 8.751845 10 7 0 -0.119093 9.172622 15.934204 11 6 0 5.129637 7.449338 1.423550 12 6 0 4.881048 5.982159 2.884901 13 6 0 4.434563 7.540337 4.813176 14 6 0 2.941058 7.315868 5.144026 15 6 0 2.029995 8.099027 4.136306 16 6 0 1.211854 7.396926 3.246136 17 6 0 0.446076 8.101759 2.329273 18 6 0 0.411184 9.499619 2.324503 19 6 0 1.256965 10.161032 3.182823 20 6 0 2.069582 9.491095 4.050006 21 6 0 2.590791 7.835699 6.478790 22 6 0 2.218864 7.113336 7.601233 23 6 0 1.743236 5.493102 9.349810 24 6 0 1.636305 6.832743 9.730860 25 6 0 1.262153 7.312343 11.070411 26 6 0 1.073414 6.430195 12.142081 27 6 0 0.717880 6.904550 13.394161 28 6 0 0.546159 8.280421 13.593688 29 6 0 0.735387 9.171505 12.529178 30 6 0 1.090382 8.686944 11.281271 31 6 0 0.179223 8.773387 14.884753 32 1 0 5.307523 7.924286 0.468387 33 1 0 4.788324 5.063696 3.446132 34 1 0 1.203759 6.314437 3.199563 35 1 0 -0.324396 10.005365 1.700944 36 1 0 2.608457 8.912611 6.610056 37 1 0 1.569910 4.611624 9.951709 38 1 0 1.209099 5.361903 12.009953 39 1 0 0.574091 6.217324 14.220755 40 1 0 0.602374 10.236362 12.686927 41 1 0 1.239079 9.367510 10.450416 42 1 0 4.694094 8.587504 4.956091 43 1 0 5.024919 6.918760 5.491761 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.043062 0.000000 3 F 5.681409 5.441841 0.000000 4 O 2.793318 4.939468 4.248895 0.000000 5 H 2.770259 4.445609 4.574308 0.966117 0.000000 6 N 6.837662 5.618838 5.607888 4.199310 4.786069 7 N 6.512388 5.390920 3.606808 4.009120 4.660421 8 N 5.313317 5.455724 3.710768 2.862226 3.642837 9 N 2.599526 7.608814 4.761400 4.200553 4.227436 10 N 9.348457 14.559631 11.586414 11.715721 11.606146 11 C 7.263382 5.464270 4.844470 4.599198 5.186052 12 C 5.572903 5.586662 4.979723 3.041268 3.755348 13 C 4.280578 5.817888 2.997671 2.350353 3.197643 14 C 3.331939 4.913275 2.864038 1.408486 1.947887 15 C 4.525616 3.619498 2.367943 2.463523 2.521277 16 C 5.022009 2.345080 3.635029 2.785923 2.486384 17 C 6.304608 1.341587 4.101292 4.172661 3.816235 18 C 7.041519 2.370416 3.636014 5.063543 4.819102 19 C 6.684878 3.602013 2.370909 4.861804 4.808765 20 C 5.540884 4.085039 1.362486 3.764389 3.876034 21 C 2.812913 5.804570 2.885971 2.392343 2.674090 22 C 1.772548 6.636369 4.199370 2.865018 2.958640 23 C 1.692865 8.359938 6.624968 4.437779 4.345717 24 C 2.558907 8.499861 6.087498 4.897104 4.845115 25 C 3.991369 9.719991 7.085832 6.355477 6.280390 26 C 4.684650 10.796495 8.441285 7.305719 7.199273 27 C 6.062406 11.968400 9.452114 8.644370 8.530297 28 C 6.765693 12.173677 9.303000 9.132937 9.034953 29 C 6.312633 11.236409 8.095928 8.399178 8.328618 30 C 5.003288 9.983012 6.897150 7.015677 6.960618 31 C 8.190026 13.480500 10.544844 10.557317 10.452245 32 H 8.307002 5.754986 5.413314 5.616317 6.141939 33 H 5.012376 5.967607 5.578774 2.736138 3.446295 34 H 4.731358 2.553115 4.532670 2.437292 1.989102 35 H 8.020201 2.601789 4.540724 6.104874 5.795956 36 H 3.760441 6.098869 2.218664 3.374474 3.638876 37 H 2.426298 9.120972 7.692670 5.210506 5.073567 38 H 4.397059 10.835403 8.828867 7.151386 7.033168 39 H 6.751542 12.825999 10.479966 9.430534 9.301488 40 H 7.146887 11.592221 8.224676 9.029529 8.971657 41 H 4.951611 9.311935 5.952408 6.580690 6.557494 42 H 4.943404 6.223065 2.332116 3.301959 4.059533 43 H 3.935463 6.710797 3.893328 2.527546 3.469439 6 7 8 9 10 6 N 0.000000 7 N 2.262459 0.000000 8 N 2.188132 1.350203 0.000000 9 N 8.016813 6.940195 6.042711 0.000000 10 N 15.574207 14.365390 13.543416 7.600406 0.000000 11 C 1.358547 1.319605 2.078437 8.015109 15.526685 12 C 1.318043 2.206611 1.347547 6.807552 14.334043 13 C 3.591985 2.426276 1.439107 4.690060 12.127547 14 C 4.341471 3.388101 2.479810 3.777701 11.368377 15 C 4.476979 3.301152 2.945695 4.633525 12.039999 16 C 4.443017 3.840540 3.549188 5.556913 12.880667 17 C 5.144139 4.462634 4.538261 6.595198 13.658708 18 C 5.859064 4.693402 5.038792 6.833531 13.623952 19 C 5.829610 4.215071 4.588129 6.116051 12.863445 20 C 5.183345 3.489229 3.577668 5.029377 12.088254 21 C 5.769705 4.601612 3.772557 2.380478 9.926515 22 C 6.749355 5.846419 4.861328 1.338126 8.896353 23 C 8.482588 7.988573 6.836294 2.305337 7.769259 24 C 8.883023 8.032185 7.018337 1.342512 6.858421 25 C 10.304438 9.337543 8.379995 2.436584 5.387482 26 C 11.303743 10.505071 9.467365 3.717077 4.829407 27 C 12.621340 11.724807 10.733069 4.857036 3.506635 28 C 13.026610 11.906544 11.032071 5.057779 2.591640 29 C 12.176224 10.895428 10.120037 4.211212 3.510604 30 C 10.807263 9.575486 8.770062 2.826659 4.832028 31 C 14.430105 13.256654 12.413380 6.455638 1.161778 32 H 2.150530 2.098097 3.120496 8.961597 16.437700 33 H 2.148700 3.233000 2.134420 6.599440 14.032746 34 H 4.245008 4.190647 3.662779 5.767541 13.118317 35 H 6.706880 5.605218 6.057320 7.738605 14.259078 36 H 6.276438 4.755899 4.183540 2.555983 9.718378 37 H 9.203499 8.888646 7.684538 3.342477 7.710103 38 H 11.151801 10.565974 9.442135 4.076638 5.628980 39 H 13.421784 12.631696 11.592009 5.821772 3.485713 40 H 12.672519 11.239024 10.570102 4.849126 3.492401 41 H 10.207644 8.825181 8.125106 2.459088 5.652835 42 H 4.202265 2.488421 2.049052 4.796794 12.001171 43 H 3.982037 3.227126 2.077701 4.589375 11.856870 11 12 13 14 15 11 C 0.000000 12 C 2.085654 0.000000 13 C 3.461354 2.519030 0.000000 14 C 4.318523 3.262819 1.546093 0.000000 15 C 4.170003 3.765057 2.559733 1.568080 0.000000 16 C 4.321295 3.949056 3.586368 2.568794 1.398107 17 C 4.814741 4.946757 4.732123 3.842576 2.402951 18 C 5.222947 5.715440 5.120533 4.372499 2.804432 19 C 5.044394 5.539469 4.429810 3.844144 2.399702 20 C 4.520064 4.644829 3.159274 2.586109 1.395302 21 C 5.670138 4.647249 2.502199 1.474620 2.423028 22 C 6.837344 5.532683 3.586769 2.569134 3.607351 23 C 8.838561 7.202784 5.658220 4.737707 5.835554 24 C 9.032992 7.623582 5.702153 4.793207 5.749565 25 C 10.394139 9.048114 7.019199 6.159608 7.020702 26 C 11.505586 10.019691 8.138955 7.296936 8.233618 27 C 12.769335 11.341399 9.372900 8.554322 9.426362 28 C 13.031164 11.779278 9.631448 8.835309 9.574797 29 C 12.066908 10.971350 8.710987 7.927726 8.559586 30 C 10.724827 9.601252 7.371194 6.555198 7.230425 31 C 14.403600 13.186909 11.002953 10.229069 10.927452 32 H 1.081460 3.129421 4.448221 5.275598 4.922028 33 H 3.146207 1.080349 2.850913 3.371575 4.159081 34 H 4.455866 3.705655 3.813748 2.793208 2.178283 35 H 6.029652 6.684653 6.197583 5.454484 3.886936 36 H 5.949568 5.256329 2.906299 2.193047 2.667578 37 H 9.667149 7.923496 6.571767 5.683907 6.796511 38 H 11.480415 9.855684 8.181857 7.345652 8.376158 39 H 13.639623 12.128758 10.254567 9.444381 10.361301 40 H 12.455010 11.510214 9.162433 8.419862 8.928573 41 H 10.014995 9.053262 6.732618 5.938327 6.488649 42 H 3.736839 3.333557 1.088274 2.173825 2.829855 43 H 4.104000 2.773742 1.093324 2.149672 3.492830 16 17 18 19 20 16 C 0.000000 17 C 1.387027 0.000000 18 C 2.431419 1.398303 0.000000 19 C 2.765199 2.372065 1.374601 0.000000 20 C 2.401551 2.743528 2.393266 1.364247 0.000000 21 C 3.541757 4.678577 4.977692 4.248490 2.985127 22 C 4.478992 5.649188 6.066790 5.453078 4.276358 23 C 6.415742 7.601029 8.196430 7.749694 6.646681 24 C 6.523044 7.603324 7.966635 7.355148 6.287023 25 C 7.824894 8.814570 9.055343 8.386245 7.394930 26 C 8.949390 9.973910 10.307509 9.706758 8.708796 27 C 10.171965 11.132786 11.373908 10.731576 9.789308 28 C 10.406515 11.266276 11.335748 10.603210 9.740042 29 C 9.463140 10.259927 10.215094 9.413053 8.589445 30 C 8.138937 8.994211 9.019171 8.233198 7.341436 31 C 11.765134 12.576262 12.583365 11.833100 11.021810 32 H 4.976796 5.208460 5.468179 5.364533 5.076135 33 H 4.274938 5.415932 6.332047 6.206663 5.230495 34 H 1.083521 2.127441 3.396953 3.846999 3.400597 35 H 3.398770 2.147589 1.088890 2.172764 3.393184 36 H 3.945093 4.863997 4.851655 3.889860 2.679344 37 H 7.269857 8.458462 9.132875 8.758521 7.673917 38 H 8.996989 10.089825 10.562447 10.047495 9.008407 39 H 11.056241 12.040549 12.341831 11.741171 10.788799 40 H 9.877368 10.576481 10.390340 9.526918 8.792299 41 H 7.468975 8.257356 8.169046 7.310807 6.455250 42 H 4.058007 5.018144 5.108868 4.175443 2.919851 43 H 4.450948 5.689167 6.162703 5.480967 4.174874 21 22 23 24 25 21 C 0.000000 22 C 1.385647 0.000000 23 C 3.801166 2.430822 0.000000 24 C 3.534533 2.225627 1.396879 0.000000 25 C 4.808552 3.604177 2.549814 1.471191 0.000000 26 C 6.029158 4.732656 3.020527 2.508561 1.400816 27 C 7.224763 5.987867 4.404580 3.777359 2.421227 28 C 7.416204 6.330051 5.216574 4.266806 2.795845 29 C 6.467929 5.542689 4.965359 3.756600 2.421149 30 C 5.102908 4.158412 3.789115 2.477876 1.401248 31 C 8.795177 7.743743 6.621330 5.696648 4.225706 32 H 6.596470 7.815046 9.873928 10.023109 11.364084 33 H 4.659416 5.297925 6.656602 7.250004 8.695972 34 H 3.871877 4.587307 6.228255 6.566093 7.934071 35 H 6.002798 7.045951 9.118156 8.853780 9.877065 36 H 1.085026 2.090839 4.466307 3.874319 4.926272 37 H 4.847476 3.493485 1.081355 2.233059 2.939404 38 H 6.214700 4.850149 2.716409 2.745931 2.165588 39 H 8.162367 6.879402 5.061374 4.654696 3.405461 40 H 6.946795 6.183091 5.910706 4.625146 3.405631 41 H 4.466249 3.762861 4.059131 2.664694 2.146774 42 H 2.703277 3.911102 6.130877 5.935291 7.126652 43 H 2.782082 3.515918 5.261794 5.427712 6.740523 26 27 28 29 30 26 C 0.000000 27 C 1.385324 0.000000 28 C 2.410083 1.400829 0.000000 29 C 2.789065 2.426435 1.401078 0.000000 30 C 2.415409 2.789263 2.410127 1.384952 0.000000 31 C 3.716501 2.450422 1.429862 2.452865 3.717898 32 H 12.507402 13.754283 13.966780 12.958497 11.631181 33 H 9.554444 10.905069 11.459327 10.761139 9.391065 34 H 8.944217 10.223216 10.598838 9.768517 8.423518 35 H 11.124435 12.142188 12.048679 10.911880 9.773561 36 H 6.254762 7.323297 7.309162 6.213809 4.916882 37 H 2.889886 4.223026 5.269929 5.303988 4.313458 38 H 1.084950 2.130044 3.386068 3.873895 3.406019 39 H 2.148377 1.084533 2.156470 3.408025 3.873777 40 H 3.873712 3.408005 2.156636 1.084665 2.148189 41 H 3.393670 3.873430 3.397361 2.147877 1.084252 42 H 8.330772 9.478589 9.586853 8.565283 7.280421 43 H 7.751118 8.999928 9.357063 8.544014 7.219798 31 32 33 34 35 31 C 0.000000 32 H 15.324883 0.000000 33 H 12.878185 4.161671 0.000000 34 H 11.984981 5.185732 3.804505 0.000000 35 H 13.250819 6.129323 7.321590 4.266622 0.000000 36 H 8.625031 6.780991 5.438417 4.511668 5.821952 37 H 6.602213 10.718063 7.272213 6.973172 10.037727 38 H 4.578575 12.512818 9.286485 8.861734 11.410040 39 H 2.670257 14.643999 11.626827 11.039592 13.111148 40 H 2.673909 13.295745 11.387315 10.283640 11.027424 41 H 4.597784 10.875478 8.954325 7.867488 8.910924 42 H 10.908572 4.577733 3.834850 4.520472 6.147484 43 H 10.730736 5.130812 2.771613 4.496737 7.246558 36 37 38 39 40 36 H 0.000000 37 H 5.544701 0.000000 38 H 6.612459 2.220241 0.000000 39 H 8.326221 4.668478 2.454104 0.000000 40 H 6.534910 6.328920 4.958504 4.301871 0.000000 41 H 4.102498 4.793393 4.298598 4.957957 2.482394 42 H 2.681637 7.108048 8.503332 10.412789 8.900940 43 H 3.326456 6.095170 7.711751 9.823299 9.073908 41 42 43 41 H 0.000000 42 H 6.537059 0.000000 43 H 6.702030 1.783562 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): 0.3177098 0.0584339 0.0553671 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 2805.3615905801 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 : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.92D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-102033.chk" B after Tr= 0.000003 -0.000002 0.000001 Rot= 1.000000 0.000000 -0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36834048. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 745. Iteration 1 A*A^-1 deviation from orthogonality is 3.00D-15 for 1706 220. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 745. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 3207 1001. Error on total polarization charges = 0.00580 SCF Done: E(RPBE1PBE) = -1753.08832305 A.U. after 2 cycles NFock= 2 Conv=0.73D-08 -V/T= 2.0069 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 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 0.000000376 -0.000000007 0.000000153 2 9 -0.000000728 -0.000000442 0.000000317 3 9 -0.000000537 0.000000198 -0.000000036 4 8 -0.000000153 0.000000008 -0.000000057 5 1 0.000000132 -0.000000059 0.000000075 6 7 -0.000000592 0.000000324 -0.000000489 7 7 -0.000000565 0.000000231 -0.000000312 8 7 -0.000000552 0.000000369 -0.000000349 9 7 0.000000266 -0.000000283 -0.000000070 10 7 0.000001020 -0.000000243 0.000000251 11 6 -0.000000723 0.000000424 -0.000000402 12 6 -0.000000185 0.000000388 -0.000000300 13 6 -0.000000311 0.000000283 -0.000000326 14 6 -0.000000168 0.000000164 0.000000130 15 6 -0.000000448 -0.000000218 0.000000019 16 6 -0.000000411 -0.000000073 0.000000156 17 6 -0.000000742 -0.000000509 0.000000211 18 6 -0.000001108 -0.000000760 -0.000000016 19 6 -0.000000822 0.000000914 0.000000126 20 6 -0.000000579 -0.000000597 0.000000157 21 6 -0.000000156 -0.000000055 -0.000000030 22 6 0.000000152 0.000000244 0.000000093 23 6 0.000000680 0.000000020 -0.000000033 24 6 0.000000498 0.000000075 -0.000000019 25 6 0.000000597 -0.000000108 0.000000153 26 6 0.000000905 -0.000000092 0.000000076 27 6 0.000000982 -0.000000167 0.000000215 28 6 0.000000824 -0.000000187 0.000000182 29 6 0.000000553 -0.000000108 0.000000129 30 6 0.000000457 -0.000000160 0.000000102 31 6 0.000000893 -0.000000164 0.000000358 32 1 -0.000000939 0.000000378 -0.000000458 33 1 -0.000000112 0.000000345 -0.000000318 34 1 -0.000000342 -0.000000139 0.000000156 35 1 -0.000001124 -0.000000330 0.000000268 36 1 -0.000000216 -0.000000023 -0.000000105 37 1 0.000000863 0.000000027 0.000000060 38 1 0.000001006 -0.000000028 0.000000174 39 1 0.000001194 -0.000000128 0.000000226 40 1 0.000000411 -0.000000171 0.000000195 41 1 0.000000224 -0.000000118 0.000000144 42 1 -0.000000418 0.000000314 -0.000000400 43 1 -0.000000101 0.000000460 -0.000000406 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001194 RMS 0.000000433 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000652 RMS 0.000000084 Search for a local minimum. Step number 28 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 28 DE= -1.73D-11 DEPred=-1.03D-12 R= 1.67D+01 Trust test= 1.67D+01 RLast= 1.38D-05 DXMaxT set to 9.62D-02 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00073 0.00324 0.00405 0.00509 0.00971 Eigenvalues --- 0.01241 0.01491 0.01546 0.01719 0.01796 Eigenvalues --- 0.01824 0.01877 0.01903 0.02030 0.02070 Eigenvalues --- 0.02074 0.02075 0.02137 0.02143 0.02177 Eigenvalues --- 0.02179 0.02184 0.02209 0.02215 0.02223 Eigenvalues --- 0.02294 0.02296 0.02366 0.02489 0.02507 Eigenvalues --- 0.02528 0.03206 0.03819 0.04743 0.04847 Eigenvalues --- 0.05541 0.06182 0.06443 0.07297 0.07347 Eigenvalues --- 0.07911 0.08259 0.09450 0.12808 0.13146 Eigenvalues --- 0.15572 0.15631 0.15819 0.15955 0.15984 Eigenvalues --- 0.15989 0.16003 0.16006 0.16011 0.16142 Eigenvalues --- 0.16322 0.16512 0.19026 0.20763 0.22037 Eigenvalues --- 0.22515 0.22936 0.23300 0.23616 0.23842 Eigenvalues --- 0.23938 0.24249 0.24402 0.24827 0.24913 Eigenvalues --- 0.25063 0.25083 0.25222 0.25872 0.26362 Eigenvalues --- 0.27254 0.28193 0.31994 0.33358 0.34245 Eigenvalues --- 0.34320 0.34709 0.34944 0.35223 0.35322 Eigenvalues --- 0.35368 0.35384 0.35459 0.35543 0.35715 Eigenvalues --- 0.35828 0.35909 0.36325 0.36679 0.39862 Eigenvalues --- 0.40127 0.40669 0.41094 0.41808 0.42469 Eigenvalues --- 0.43606 0.43896 0.44624 0.45503 0.45783 Eigenvalues --- 0.46432 0.46697 0.46773 0.47643 0.48969 Eigenvalues --- 0.49479 0.51142 0.51667 0.52229 0.52421 Eigenvalues --- 0.53972 0.54365 0.55538 0.56650 0.57121 Eigenvalues --- 0.60198 0.66119 1.26870 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 28 27 26 25 24 23 22 21 20 19 RFO step: Lambda=-4.51405055D-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= 7.29201210D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001341 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 3.34963 -0.00000 0.00000 -0.00000 -0.00000 3.34963 R2 3.19905 -0.00000 0.00000 -0.00000 -0.00000 3.19905 R3 2.53523 0.00000 0.00000 0.00000 0.00000 2.53523 R4 2.57473 0.00000 0.00000 0.00000 0.00000 2.57473 R5 1.82570 -0.00000 0.00000 -0.00000 -0.00000 1.82570 R6 2.66165 0.00000 0.00000 -0.00000 -0.00000 2.66165 R7 2.56728 0.00000 0.00000 -0.00000 -0.00000 2.56728 R8 2.49074 0.00000 0.00000 0.00000 0.00000 2.49074 R9 2.55151 -0.00000 0.00000 -0.00000 -0.00000 2.55151 R10 2.49369 -0.00000 0.00000 0.00000 0.00000 2.49369 R11 2.54650 -0.00000 0.00000 -0.00000 -0.00000 2.54650 R12 2.71952 -0.00000 0.00000 0.00000 0.00000 2.71952 R13 2.52869 -0.00000 0.00000 -0.00000 -0.00000 2.52869 R14 2.53698 -0.00000 0.00000 -0.00000 -0.00000 2.53698 R15 2.19544 -0.00000 0.00000 -0.00000 -0.00000 2.19544 R16 2.04366 0.00000 0.00000 0.00000 0.00000 2.04366 R17 2.04156 0.00000 0.00000 -0.00000 -0.00000 2.04156 R18 2.92169 0.00000 0.00000 0.00000 0.00000 2.92169 R19 2.05654 -0.00000 0.00000 -0.00000 -0.00000 2.05654 R20 2.06608 -0.00000 0.00000 -0.00000 -0.00000 2.06608 R21 2.96324 0.00000 0.00000 -0.00000 -0.00000 2.96324 R22 2.78663 -0.00000 0.00000 -0.00000 -0.00000 2.78663 R23 2.64204 -0.00000 0.00000 -0.00000 -0.00000 2.64204 R24 2.63674 0.00000 0.00000 0.00000 0.00000 2.63674 R25 2.62110 -0.00000 0.00000 -0.00000 -0.00000 2.62110 R26 2.04756 -0.00000 0.00000 -0.00000 -0.00000 2.04756 R27 2.64241 0.00000 0.00000 0.00000 0.00000 2.64241 R28 2.59762 0.00000 0.00000 0.00000 0.00000 2.59762 R29 2.05770 0.00000 0.00000 0.00000 0.00000 2.05771 R30 2.57805 0.00000 0.00000 0.00000 0.00000 2.57805 R31 2.61849 -0.00000 0.00000 -0.00000 -0.00000 2.61849 R32 2.05040 -0.00000 0.00000 -0.00000 -0.00000 2.05040 R33 2.63972 -0.00000 0.00000 0.00000 0.00000 2.63972 R34 2.04346 -0.00000 0.00000 -0.00000 -0.00000 2.04346 R35 2.78015 -0.00000 0.00000 -0.00000 -0.00000 2.78015 R36 2.64716 -0.00000 0.00000 -0.00000 -0.00000 2.64716 R37 2.64797 -0.00000 0.00000 -0.00000 -0.00000 2.64797 R38 2.61788 -0.00000 0.00000 -0.00000 -0.00000 2.61788 R39 2.05026 -0.00000 0.00000 -0.00000 -0.00000 2.05026 R40 2.64718 -0.00000 0.00000 0.00000 0.00000 2.64718 R41 2.04947 -0.00000 0.00000 -0.00000 -0.00000 2.04947 R42 2.64765 0.00000 0.00000 0.00000 0.00000 2.64765 R43 2.70205 0.00000 0.00000 0.00000 0.00000 2.70205 R44 2.61718 -0.00000 0.00000 -0.00000 -0.00000 2.61718 R45 2.04972 -0.00000 0.00000 -0.00000 -0.00000 2.04972 R46 2.04894 -0.00000 0.00000 -0.00000 -0.00000 2.04894 A1 1.55433 -0.00000 0.00000 -0.00000 -0.00000 1.55433 A2 1.89892 0.00000 0.00000 0.00000 0.00000 1.89892 A3 1.78666 -0.00000 0.00000 -0.00000 -0.00000 1.78666 A4 1.78443 0.00000 0.00000 0.00000 0.00000 1.78443 A5 1.91566 -0.00000 0.00000 -0.00000 -0.00000 1.91566 A6 2.10921 -0.00000 0.00000 0.00000 0.00000 2.10921 A7 2.25738 0.00000 0.00000 0.00000 0.00000 2.25738 A8 1.95915 0.00000 0.00000 0.00000 0.00000 1.95915 A9 2.01219 -0.00000 0.00000 0.00000 0.00000 2.01219 A10 2.15049 0.00000 0.00000 0.00000 0.00000 2.15049 A11 2.12048 0.00000 0.00000 -0.00000 -0.00000 2.12048 A12 1.92582 0.00000 0.00000 0.00000 0.00000 1.92582 A13 2.21596 0.00000 0.00000 -0.00000 -0.00000 2.21596 A14 2.14141 -0.00000 0.00000 -0.00000 -0.00000 2.14141 A15 1.95987 0.00000 0.00000 -0.00000 -0.00000 1.95987 A16 1.87668 -0.00000 0.00000 -0.00000 -0.00000 1.87668 A17 1.91114 -0.00000 0.00000 0.00000 0.00000 1.91114 A18 1.91981 0.00000 0.00000 -0.00000 -0.00000 1.91981 A19 1.88204 0.00000 0.00000 0.00000 0.00000 1.88204 A20 1.91428 -0.00000 0.00000 -0.00000 -0.00000 1.91428 A21 1.83799 -0.00000 0.00000 0.00000 0.00000 1.83799 A22 1.94782 0.00000 0.00000 0.00000 0.00000 1.94782 A23 1.95707 -0.00000 0.00000 -0.00000 -0.00000 1.95707 A24 1.92966 -0.00000 0.00000 -0.00000 -0.00000 1.92966 A25 1.95192 0.00000 0.00000 0.00000 0.00000 1.95192 A26 1.84173 -0.00000 0.00000 -0.00000 -0.00000 1.84173 A27 2.09250 0.00000 0.00000 0.00000 0.00000 2.09250 A28 2.11946 -0.00000 0.00000 0.00000 0.00000 2.11946 A29 2.06944 0.00000 0.00000 -0.00000 -0.00000 2.06944 A30 2.08147 0.00000 0.00000 -0.00000 -0.00000 2.08147 A31 2.13346 -0.00000 0.00000 0.00000 0.00000 2.13346 A32 2.06592 -0.00000 0.00000 -0.00000 -0.00000 2.06592 A33 2.06818 -0.00000 0.00000 -0.00000 -0.00000 2.06818 A34 2.09065 0.00000 0.00000 0.00000 0.00000 2.09065 A35 2.12237 0.00000 0.00000 0.00000 0.00000 2.12237 A36 2.05277 0.00000 0.00000 0.00000 0.00000 2.05277 A37 2.07501 -0.00000 0.00000 -0.00000 -0.00000 2.07501 A38 2.15285 -0.00000 0.00000 -0.00000 -0.00000 2.15285 A39 2.12601 -0.00000 0.00000 -0.00000 -0.00000 2.12601 A40 2.06513 -0.00000 0.00000 -0.00000 -0.00000 2.06513 A41 2.10840 -0.00000 0.00000 -0.00000 -0.00000 2.10840 A42 2.10871 0.00000 0.00000 0.00000 0.00000 2.10871 A43 2.23091 -0.00000 0.00000 -0.00000 -0.00000 2.23091 A44 2.04375 -0.00000 0.00000 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0.00000 0.00000 0.00000 -3.13671 D63 -3.10948 -0.00000 0.00000 -0.00000 -0.00000 -3.10948 D64 0.10618 0.00000 0.00000 -0.00000 -0.00000 0.10618 D65 0.10068 -0.00000 0.00000 -0.00000 -0.00000 0.10068 D66 -2.96685 0.00000 0.00000 -0.00000 -0.00000 -2.96685 D67 -0.04310 0.00000 0.00000 0.00000 0.00000 -0.04310 D68 3.02085 0.00000 0.00000 0.00000 0.00000 3.02085 D69 3.04658 0.00000 0.00000 -0.00000 -0.00000 3.04658 D70 -0.04751 0.00000 0.00000 -0.00000 -0.00000 -0.04751 D71 0.08375 -0.00000 0.00000 0.00000 0.00000 0.08375 D72 -3.11385 0.00000 0.00000 0.00000 0.00000 -3.11384 D73 -3.07378 -0.00000 0.00000 -0.00000 -0.00000 -3.07378 D74 0.01180 -0.00000 0.00000 0.00000 0.00000 0.01180 D75 0.00832 -0.00000 0.00000 -0.00000 -0.00000 0.00832 D76 3.13808 -0.00000 0.00000 0.00000 0.00000 3.13808 D77 -3.12334 -0.00000 0.00000 -0.00000 -0.00000 -3.12334 D78 0.00641 -0.00000 0.00000 -0.00000 -0.00000 0.00641 D79 -3.06494 -0.00000 0.00000 -0.00002 -0.00002 -3.06496 D80 0.07616 -0.00000 0.00000 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-0.00246 D99 0.00151 0.00000 0.00000 -0.00000 -0.00000 0.00151 D100 -3.14085 0.00000 0.00000 -0.00000 -0.00000 -3.14085 D101 -3.14129 0.00000 0.00000 0.00000 0.00000 -3.14129 D102 -0.00045 0.00000 0.00000 0.00000 0.00000 -0.00045 D103 0.00063 -0.00000 0.00000 -0.00000 -0.00000 0.00063 D104 3.14129 -0.00000 0.00000 -0.00000 -0.00000 3.14129 D105 -3.14020 -0.00000 0.00000 -0.00000 -0.00000 -3.14020 D106 0.00046 0.00000 0.00000 -0.00000 -0.00000 0.00046 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000078 0.000006 NO RMS Displacement 0.000013 0.000004 NO Predicted change in Energy=-4.215353D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.191402 5.345262 7.724052 2 9 0 -0.334193 7.412735 1.482937 3 9 0 2.978264 10.160500 4.813259 4 8 0 2.743908 5.924568 5.047905 5 1 0 1.795062 5.746330 5.011785 6 7 0 5.128407 6.101756 1.595813 7 7 0 4.904530 8.157283 2.514187 8 7 0 4.749503 7.197761 3.451380 9 7 0 1.894242 7.714412 8.751844 10 7 0 -0.119096 9.172621 15.934202 11 6 0 5.129635 7.449336 1.423546 12 6 0 4.881055 5.982162 2.884902 13 6 0 4.434566 7.540345 4.813173 14 6 0 2.941063 7.315870 5.144027 15 6 0 2.029994 8.099026 4.136309 16 6 0 1.211854 7.396922 3.246141 17 6 0 0.446071 8.101752 2.329281 18 6 0 0.411173 9.499612 2.324511 19 6 0 1.256954 10.161030 3.182829 20 6 0 2.069576 9.491093 4.050009 21 6 0 2.590797 7.835700 6.478790 22 6 0 2.218869 7.113337 7.601233 23 6 0 1.743238 5.493103 9.349808 24 6 0 1.636306 6.832744 9.730858 25 6 0 1.262152 7.312344 11.070409 26 6 0 1.073391 6.430193 12.142073 27 6 0 0.717857 6.904548 13.394153 28 6 0 0.546157 8.280421 13.593686 29 6 0 0.735407 9.171507 12.529182 30 6 0 1.090403 8.686947 11.281275 31 6 0 0.179220 8.773387 14.884751 32 1 0 5.307517 7.924281 0.468381 33 1 0 4.788335 5.063700 3.446137 34 1 0 1.203762 6.314433 3.199567 35 1 0 -0.324411 10.005355 1.700954 36 1 0 2.608463 8.912612 6.610057 37 1 0 1.569912 4.611625 9.951707 38 1 0 1.209058 5.361900 12.009941 39 1 0 0.574050 6.217320 14.220742 40 1 0 0.602410 10.236366 12.686935 41 1 0 1.239116 9.367514 10.450424 42 1 0 4.694093 8.587514 4.956082 43 1 0 5.024927 6.918774 5.491759 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.043053 0.000000 3 F 5.681407 5.441841 0.000000 4 O 2.793317 4.939468 4.248895 0.000000 5 H 2.770259 4.445605 4.574307 0.966116 0.000000 6 N 6.837660 5.618843 5.607894 4.199306 4.786061 7 N 6.512390 5.390922 3.606815 4.009119 4.660416 8 N 5.313319 5.455726 3.710772 2.862224 3.642833 9 N 2.599526 7.608807 4.761397 4.200552 4.227438 10 N 9.348457 14.559620 11.586411 11.715720 11.606148 11 C 7.263382 5.464273 4.844478 4.599195 5.186045 12 C 5.572903 5.586668 4.979727 3.041266 3.755342 13 C 4.280583 5.817888 2.997670 2.350354 3.197643 14 C 3.331939 4.913275 2.864038 1.408486 1.947887 15 C 4.525612 3.619498 2.367943 2.463523 2.521275 16 C 5.022002 2.345080 3.635028 2.785923 2.486380 17 C 6.304599 1.341587 4.101292 4.172662 3.816231 18 C 7.041511 2.370416 3.636014 5.063543 4.819099 19 C 6.684872 3.602015 2.370910 4.861806 4.808765 20 C 5.540879 4.085039 1.362487 3.764389 3.876032 21 C 2.812912 5.804569 2.885969 2.392343 2.674092 22 C 1.772548 6.636363 4.199367 2.865017 2.958642 23 C 1.692864 8.359926 6.624964 4.437777 4.345717 24 C 2.558907 8.499851 6.087494 4.897103 4.845117 25 C 3.991369 9.719981 7.085828 6.355476 6.280392 26 C 4.684649 10.796475 8.441282 7.305717 7.199270 27 C 6.062405 11.968381 9.452111 8.644368 8.530296 28 C 6.765692 12.173666 9.302996 9.132936 9.034955 29 C 6.312633 11.236407 8.095923 8.399178 8.328623 30 C 5.003288 9.983012 6.897145 7.015676 6.960624 31 C 8.190026 13.480489 10.544841 10.557316 10.452248 32 H 8.307001 5.754988 5.413322 5.616315 6.141932 33 H 5.012374 5.967614 5.578777 2.736135 3.446290 34 H 4.731352 2.553114 4.532670 2.437293 1.989098 35 H 8.020192 2.601789 4.540724 6.104874 5.795952 36 H 3.760440 6.098870 2.218661 3.374474 3.638879 37 H 2.426297 9.120959 7.692666 5.210504 5.073566 38 H 4.397058 10.835375 8.828866 7.151384 7.033162 39 H 6.751541 12.825974 10.479964 9.430532 9.301484 40 H 7.146887 11.592226 8.224671 9.029529 8.971665 41 H 4.951612 9.311943 5.952402 6.580690 6.557503 42 H 4.943411 6.223062 2.332113 3.301959 4.059533 43 H 3.935472 6.710799 3.893325 2.527549 3.469442 6 7 8 9 10 6 N 0.000000 7 N 2.262459 0.000000 8 N 2.188132 1.350203 0.000000 9 N 8.016812 6.940197 6.042712 0.000000 10 N 15.574206 14.365394 13.543418 7.600406 0.000000 11 C 1.358546 1.319605 2.078437 8.015110 15.526688 12 C 1.318043 2.206611 1.347547 6.807551 14.334042 13 C 3.591985 2.426276 1.439107 4.690062 12.127549 14 C 4.341471 3.388102 2.479810 3.777700 11.368376 15 C 4.476982 3.301156 2.945697 4.633521 12.039995 16 C 4.443019 3.840542 3.549190 5.556908 12.880661 17 C 5.144145 4.462637 4.538263 6.595192 13.658699 18 C 5.859072 4.693408 5.038796 6.833523 13.623942 19 C 5.829620 4.215079 4.588135 6.116045 12.863436 20 C 5.183351 3.489236 3.577673 5.029373 12.088248 21 C 5.769705 4.601615 3.772558 2.380478 9.926514 22 C 6.749354 5.846421 4.861329 1.338126 8.896353 23 C 8.482586 7.988575 6.836296 2.305337 7.769259 24 C 8.883022 8.032187 7.018339 1.342512 6.858421 25 C 10.304437 9.337547 8.379997 2.436584 5.387482 26 C 11.303744 10.505078 9.467371 3.717078 4.829407 27 C 12.621342 11.724813 10.733074 4.857036 3.506635 28 C 13.026610 11.906548 11.032073 5.057779 2.591640 29 C 12.176222 10.895428 10.120036 4.211211 3.510604 30 C 10.807260 9.575487 8.770060 2.826659 4.832028 31 C 14.430105 13.256658 12.413382 6.455638 1.161778 32 H 2.150530 2.098097 3.120496 8.961599 16.437704 33 H 2.148700 3.232999 2.134420 6.599438 14.032743 34 H 4.245008 4.190647 3.662780 5.767538 13.118313 35 H 6.706889 5.605224 6.057324 7.738598 14.259066 36 H 6.276438 4.755901 4.183540 2.555983 9.718378 37 H 9.203496 8.888648 7.684539 3.342477 7.710103 38 H 11.151804 10.565984 9.442144 4.076639 5.628980 39 H 13.421787 12.631704 11.592016 5.821773 3.485713 40 H 12.672515 11.239023 10.570098 4.849126 3.492401 41 H 10.207639 8.825179 8.125101 2.459087 5.652835 42 H 4.202265 2.488421 2.049052 4.796799 12.001177 43 H 3.982038 3.227125 2.077701 4.589377 11.856872 11 12 13 14 15 11 C 0.000000 12 C 2.085654 0.000000 13 C 3.461354 2.519030 0.000000 14 C 4.318523 3.262819 1.546093 0.000000 15 C 4.170006 3.765060 2.559733 1.568080 0.000000 16 C 4.321297 3.949060 3.586368 2.568794 1.398107 17 C 4.814746 4.946763 4.732123 3.842576 2.402951 18 C 5.222955 5.715448 5.120533 4.372499 2.804432 19 C 5.044405 5.539477 4.429812 3.844146 2.399704 20 C 4.520071 4.644835 3.159275 2.586109 1.395302 21 C 5.670139 4.647248 2.502199 1.474620 2.423026 22 C 6.837344 5.532682 3.586772 2.569134 3.607347 23 C 8.838561 7.202783 5.658224 4.737706 5.835548 24 C 9.032993 7.623582 5.702156 4.793206 5.749560 25 C 10.394141 9.048114 7.019202 6.159607 7.020697 26 C 11.505590 10.019693 8.138963 7.296936 8.233611 27 C 12.769339 11.341401 9.372907 8.554322 9.426354 28 C 13.031166 11.779278 9.631451 8.835308 9.574792 29 C 12.066907 10.971346 8.710985 7.927725 8.559584 30 C 10.724826 9.601249 7.371192 6.555197 7.230423 31 C 14.403602 13.186908 11.002956 10.229068 10.927448 32 H 1.081460 3.129421 4.448221 5.275598 4.922031 33 H 3.146207 1.080349 2.850913 3.371574 4.159084 34 H 4.455865 3.705658 3.813749 2.793209 2.178283 35 H 6.029660 6.684661 6.197584 5.454485 3.886936 36 H 5.949569 5.256328 2.906297 2.193046 2.667578 37 H 9.667148 7.923494 6.571771 5.683905 6.796505 38 H 11.480421 9.855689 8.181870 7.345652 8.376148 39 H 13.639628 12.128762 10.254577 9.444381 10.361292 40 H 12.455008 11.510209 9.162428 8.419861 8.928573 41 H 10.014992 9.053256 6.732611 5.938326 6.488651 42 H 3.736838 3.333557 1.088274 2.173825 2.829853 43 H 4.104000 2.773742 1.093323 2.149672 3.492830 16 17 18 19 20 16 C 0.000000 17 C 1.387027 0.000000 18 C 2.431419 1.398304 0.000000 19 C 2.765202 2.372067 1.374602 0.000000 20 C 2.401551 2.743528 2.393265 1.364248 0.000000 21 C 3.541756 4.678575 4.977690 4.248489 2.985126 22 C 4.478987 5.649182 6.066784 5.453074 4.276354 23 C 6.415734 7.601019 8.196420 7.749687 6.646674 24 C 6.523037 7.603314 7.966625 7.355140 6.287017 25 C 7.824887 8.814561 9.055332 8.386237 7.394924 26 C 8.949377 9.973893 10.307492 9.706745 8.708788 27 C 10.171953 11.132770 11.373891 10.731563 9.789300 28 C 10.406508 11.266267 11.335738 10.603201 9.740036 29 C 9.463139 10.259925 10.215091 9.413048 8.589441 30 C 8.138937 8.994210 9.019168 8.233195 7.341433 31 C 11.765128 12.576252 12.583355 11.833091 11.021804 32 H 4.976797 5.208464 5.468187 5.364544 5.076142 33 H 4.274943 5.415938 6.332054 6.206670 5.230499 34 H 1.083520 2.127441 3.396953 3.847002 3.400597 35 H 3.398770 2.147589 1.088891 2.172764 3.393184 36 H 3.945093 4.863998 4.851654 3.889860 2.679343 37 H 7.269848 8.458450 9.132864 8.758513 7.673911 38 H 8.996972 10.089802 10.562425 10.047480 9.008398 39 H 11.056226 12.040528 12.341810 11.741156 10.788790 40 H 9.877371 10.576484 10.390342 9.526917 8.792297 41 H 7.468981 8.257363 8.169051 7.310809 6.455249 42 H 4.058004 5.018141 5.108864 4.175440 2.919848 43 H 4.450950 5.689168 6.162703 5.480968 4.174874 21 22 23 24 25 21 C 0.000000 22 C 1.385647 0.000000 23 C 3.801165 2.430822 0.000000 24 C 3.534532 2.225627 1.396879 0.000000 25 C 4.808551 3.604177 2.549814 1.471191 0.000000 26 C 6.029158 4.732656 3.020526 2.508561 1.400815 27 C 7.224763 5.987867 4.404579 3.777358 2.421227 28 C 7.416203 6.330051 5.216574 4.266806 2.795845 29 C 6.467928 5.542689 4.965360 3.756600 2.421149 30 C 5.102907 4.158412 3.789115 2.477876 1.401248 31 C 8.795176 7.743743 6.621330 5.696648 4.225706 32 H 6.596471 7.815047 9.873928 10.023110 11.364086 33 H 4.659414 5.297923 6.656600 7.250001 8.695970 34 H 3.871877 4.587304 6.228248 6.566088 7.934066 35 H 6.002796 7.045945 9.118144 8.853769 9.877053 36 H 1.085026 2.090839 4.466306 3.874318 4.926272 37 H 4.847475 3.493484 1.081355 2.233059 2.939404 38 H 6.214701 4.850149 2.716407 2.745932 2.165588 39 H 8.162368 6.879402 5.061373 4.654696 3.405460 40 H 6.946793 6.183091 5.910706 4.625146 3.405631 41 H 4.466248 3.762860 4.059132 2.664694 2.146774 42 H 2.703279 3.911106 6.130884 5.935298 7.126659 43 H 2.782081 3.515921 5.261802 5.427717 6.740527 26 27 28 29 30 26 C 0.000000 27 C 1.385324 0.000000 28 C 2.410083 1.400829 0.000000 29 C 2.789065 2.426435 1.401078 0.000000 30 C 2.415408 2.789263 2.410127 1.384952 0.000000 31 C 3.716501 2.450422 1.429862 2.452865 3.717898 32 H 12.507406 13.754288 13.966782 12.958498 11.631182 33 H 9.554445 10.905069 11.459324 10.761134 9.391060 34 H 8.944206 10.223206 10.598834 9.768518 8.423520 35 H 11.124415 12.142168 12.048666 10.911876 9.773559 36 H 6.254763 7.323297 7.309162 6.213808 4.916880 37 H 2.889884 4.223025 5.269929 5.303989 4.313459 38 H 1.084950 2.130044 3.386068 3.873895 3.406019 39 H 2.148377 1.084533 2.156470 3.408025 3.873776 40 H 3.873712 3.408005 2.156636 1.084665 2.148189 41 H 3.393670 3.873430 3.397361 2.147877 1.084252 42 H 8.330785 9.478600 9.586859 8.565283 7.280421 43 H 7.751130 8.999938 9.357066 8.544010 7.219793 31 32 33 34 35 31 C 0.000000 32 H 15.324886 0.000000 33 H 12.878183 4.161671 0.000000 34 H 11.984977 5.185729 3.804509 0.000000 35 H 13.250807 6.129332 7.321597 4.266622 0.000000 36 H 8.625031 6.780993 5.438414 4.511669 5.821952 37 H 6.602213 10.718062 7.272211 6.973164 10.037714 38 H 4.578574 12.512824 9.286489 8.861717 11.410013 39 H 2.670257 14.644005 11.626829 11.039578 13.111123 40 H 2.673909 13.295745 11.387308 10.283645 11.027427 41 H 4.597784 10.875476 8.954317 7.867495 8.910930 42 H 10.908578 4.577732 3.834850 4.520470 6.147480 43 H 10.730739 5.130812 2.771614 4.496741 7.246558 36 37 38 39 40 36 H 0.000000 37 H 5.544701 0.000000 38 H 6.612461 2.220238 0.000000 39 H 8.326222 4.668476 2.454104 0.000000 40 H 6.534908 6.328922 4.958504 4.301871 0.000000 41 H 4.102495 4.793394 4.298597 4.957957 2.482394 42 H 2.681636 7.108056 8.503350 10.412804 8.900936 43 H 3.326451 6.095178 7.711770 9.823314 9.073898 41 42 43 41 H 0.000000 42 H 6.537052 0.000000 43 H 6.702018 1.783562 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): 0.3177095 0.0584340 0.0553671 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 2805.3616991514 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 : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.92D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-102033.chk" B after Tr= 0.000014 -0.000009 0.000005 Rot= 1.000000 0.000000 -0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36834048. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 58. Iteration 1 A*A^-1 deviation from orthogonality is 2.32D-15 for 2610 2475. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 58. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 3187 994. Error on total polarization charges = 0.00580 SCF Done: E(RPBE1PBE) = -1753.08832305 A.U. after 4 cycles NFock= 4 Conv=0.83D-08 -V/T= 2.0069 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 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 0.000000505 -0.000000070 -0.000000091 2 9 -0.000000638 -0.000000327 0.000000427 3 9 -0.000000805 -0.000000017 -0.000000258 4 8 0.000000085 -0.000000003 -0.000000104 5 1 -0.000000079 -0.000000065 0.000000101 6 7 -0.000000405 0.000000381 -0.000000215 7 7 -0.000000778 0.000000447 -0.000000554 8 7 -0.000000284 0.000000242 -0.000000226 9 7 0.000000259 0.000000159 -0.000000051 10 7 0.000000985 -0.000000195 0.000000372 11 6 -0.000000726 0.000000427 -0.000000400 12 6 -0.000000515 0.000000250 -0.000000574 13 6 -0.000000335 0.000000258 -0.000000333 14 6 -0.000000086 0.000000200 -0.000000106 15 6 -0.000000492 0.000000181 -0.000000051 16 6 -0.000000553 -0.000000209 0.000000078 17 6 -0.000000756 -0.000000163 0.000000116 18 6 -0.000000688 0.000000045 0.000000481 19 6 -0.000000925 -0.000001130 0.000000050 20 6 -0.000000708 0.000000399 -0.000000136 21 6 -0.000000036 0.000000025 -0.000000322 22 6 0.000000103 0.000000047 0.000000065 23 6 0.000000578 -0.000000032 0.000000168 24 6 0.000000454 -0.000000242 0.000000327 25 6 0.000000612 -0.000000061 0.000000111 26 6 0.000000874 -0.000000104 0.000000192 27 6 0.000000970 -0.000000011 0.000000267 28 6 0.000000797 -0.000000123 0.000000279 29 6 0.000000508 -0.000000188 0.000000280 30 6 0.000000431 -0.000000095 0.000000168 31 6 0.000000982 -0.000000284 0.000000043 32 1 -0.000000914 0.000000372 -0.000000408 33 1 -0.000000132 0.000000346 -0.000000307 34 1 -0.000000321 -0.000000217 0.000000170 35 1 -0.000000976 -0.000000501 0.000000385 36 1 -0.000000231 0.000000169 -0.000000056 37 1 0.000000824 -0.000000142 0.000000173 38 1 0.000001040 -0.000000132 0.000000149 39 1 0.000001212 -0.000000152 0.000000231 40 1 0.000000401 -0.000000169 0.000000172 41 1 0.000000226 -0.000000059 0.000000043 42 1 -0.000000417 0.000000383 -0.000000340 43 1 -0.000000043 0.000000363 -0.000000316 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001212 RMS 0.000000432 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000618 RMS 0.000000088 Search for a local minimum. Step number 29 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 29 DE= 2.68D-11 DEPred=-4.22D-12 R=-6.36D+00 Trust test=-6.36D+00 RLast= 4.20D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00080 0.00316 0.00409 0.00506 0.00957 Eigenvalues --- 0.01243 0.01499 0.01546 0.01714 0.01796 Eigenvalues --- 0.01824 0.01888 0.01922 0.02030 0.02069 Eigenvalues --- 0.02075 0.02076 0.02137 0.02143 0.02176 Eigenvalues --- 0.02179 0.02186 0.02209 0.02215 0.02228 Eigenvalues --- 0.02292 0.02300 0.02370 0.02488 0.02509 Eigenvalues --- 0.02529 0.03195 0.03872 0.04733 0.04860 Eigenvalues --- 0.05542 0.06209 0.06441 0.07264 0.07293 Eigenvalues --- 0.07910 0.08254 0.09461 0.12605 0.12843 Eigenvalues --- 0.15605 0.15623 0.15798 0.15956 0.15983 Eigenvalues --- 0.15993 0.16002 0.16006 0.16012 0.16148 Eigenvalues --- 0.16284 0.16515 0.19060 0.20837 0.22036 Eigenvalues --- 0.22534 0.22926 0.23281 0.23609 0.23800 Eigenvalues --- 0.23897 0.24256 0.24438 0.24812 0.24909 Eigenvalues --- 0.25065 0.25083 0.25220 0.25872 0.26362 Eigenvalues --- 0.27290 0.28234 0.32009 0.33390 0.34204 Eigenvalues --- 0.34328 0.34714 0.34960 0.35230 0.35317 Eigenvalues --- 0.35369 0.35390 0.35456 0.35537 0.35727 Eigenvalues --- 0.35808 0.35913 0.36285 0.36680 0.39763 Eigenvalues --- 0.40354 0.40682 0.41065 0.41850 0.42467 Eigenvalues --- 0.43398 0.43802 0.44598 0.45514 0.45888 Eigenvalues --- 0.46371 0.46669 0.46759 0.47308 0.49153 Eigenvalues --- 0.49363 0.51159 0.51655 0.52389 0.52696 Eigenvalues --- 0.54039 0.54348 0.55013 0.55870 0.57021 Eigenvalues --- 0.60202 0.66046 1.26869 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 29 28 27 26 25 24 23 22 21 20 RFO step: Lambda=-6.16353599D-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= 7.97542155D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005285 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 3.34963 0.00000 0.00000 0.00000 0.00000 3.34963 R2 3.19905 0.00000 0.00000 0.00000 0.00000 3.19905 R3 2.53523 -0.00000 0.00000 -0.00000 -0.00000 2.53523 R4 2.57473 -0.00000 0.00000 -0.00000 -0.00000 2.57473 R5 1.82570 0.00000 0.00000 0.00000 0.00000 1.82570 R6 2.66165 0.00000 0.00000 -0.00000 -0.00000 2.66165 R7 2.56728 0.00000 0.00000 -0.00000 -0.00000 2.56728 R8 2.49074 -0.00000 0.00000 -0.00000 -0.00000 2.49074 R9 2.55151 0.00000 0.00000 0.00000 0.00000 2.55151 R10 2.49369 -0.00000 0.00000 -0.00000 -0.00000 2.49369 R11 2.54650 0.00000 0.00000 0.00000 0.00000 2.54650 R12 2.71952 0.00000 0.00000 -0.00000 -0.00000 2.71952 R13 2.52869 0.00000 0.00000 0.00000 0.00000 2.52869 R14 2.53698 0.00000 0.00000 0.00000 0.00000 2.53698 R15 2.19544 0.00000 0.00000 0.00000 0.00000 2.19544 R16 2.04366 -0.00000 0.00000 0.00000 0.00000 2.04366 R17 2.04156 0.00000 0.00000 0.00000 0.00000 2.04156 R18 2.92169 -0.00000 0.00000 0.00000 0.00000 2.92169 R19 2.05654 0.00000 0.00000 0.00000 0.00000 2.05654 R20 2.06608 0.00000 0.00000 0.00000 0.00000 2.06608 R21 2.96324 0.00000 0.00000 0.00000 0.00000 2.96324 R22 2.78663 0.00000 0.00000 0.00000 0.00000 2.78663 R23 2.64204 0.00000 0.00000 -0.00000 -0.00000 2.64204 R24 2.63674 -0.00000 0.00000 -0.00000 -0.00000 2.63674 R25 2.62110 0.00000 0.00000 0.00000 0.00000 2.62110 R26 2.04756 0.00000 0.00000 0.00000 0.00000 2.04756 R27 2.64241 -0.00000 0.00000 -0.00000 -0.00000 2.64241 R28 2.59762 -0.00000 0.00000 -0.00000 -0.00000 2.59762 R29 2.05771 -0.00000 0.00000 -0.00000 -0.00000 2.05770 R30 2.57805 -0.00000 0.00000 -0.00000 -0.00000 2.57805 R31 2.61849 0.00000 0.00000 0.00000 0.00000 2.61849 R32 2.05040 0.00000 0.00000 0.00000 0.00000 2.05040 R33 2.63972 0.00000 0.00000 -0.00000 -0.00000 2.63972 R34 2.04346 0.00000 0.00000 0.00000 0.00000 2.04346 R35 2.78015 0.00000 0.00000 -0.00000 -0.00000 2.78015 R36 2.64716 0.00000 0.00000 0.00000 0.00000 2.64716 R37 2.64797 0.00000 0.00000 -0.00000 -0.00000 2.64797 R38 2.61788 0.00000 0.00000 0.00000 0.00000 2.61788 R39 2.05026 0.00000 0.00000 0.00000 0.00000 2.05026 R40 2.64718 -0.00000 0.00000 -0.00000 -0.00000 2.64718 R41 2.04947 0.00000 0.00000 0.00000 0.00000 2.04947 R42 2.64765 -0.00000 0.00000 -0.00000 -0.00000 2.64765 R43 2.70205 -0.00000 0.00000 -0.00000 -0.00000 2.70205 R44 2.61718 0.00000 0.00000 0.00000 0.00000 2.61718 R45 2.04972 -0.00000 0.00000 0.00000 0.00000 2.04972 R46 2.04894 0.00000 0.00000 0.00000 0.00000 2.04894 A1 1.55433 0.00000 0.00000 0.00000 0.00000 1.55433 A2 1.89892 -0.00000 0.00000 -0.00000 -0.00000 1.89892 A3 1.78666 0.00000 0.00000 0.00000 0.00000 1.78666 A4 1.78443 -0.00000 0.00000 -0.00000 -0.00000 1.78443 A5 1.91566 -0.00000 0.00000 0.00000 0.00000 1.91566 A6 2.10921 -0.00000 0.00000 -0.00000 -0.00000 2.10921 A7 2.25738 0.00000 0.00000 0.00000 0.00000 2.25738 A8 1.95915 0.00000 0.00000 -0.00000 -0.00000 1.95915 A9 2.01219 -0.00000 0.00000 -0.00000 -0.00000 2.01219 A10 2.15049 0.00000 0.00000 0.00000 0.00000 2.15049 A11 2.12048 -0.00000 0.00000 0.00000 0.00000 2.12048 A12 1.92582 -0.00000 0.00000 -0.00000 -0.00000 1.92582 A13 2.21596 0.00000 0.00000 0.00000 0.00000 2.21596 A14 2.14141 -0.00000 0.00000 0.00000 0.00000 2.14141 A15 1.95987 -0.00000 0.00000 0.00000 0.00000 1.95987 A16 1.87668 -0.00000 0.00000 -0.00000 -0.00000 1.87668 A17 1.91114 0.00000 0.00000 0.00000 0.00000 1.91114 A18 1.91981 0.00000 0.00000 -0.00000 -0.00000 1.91981 A19 1.88204 -0.00000 0.00000 0.00000 0.00000 1.88204 A20 1.91428 -0.00000 0.00000 0.00000 0.00000 1.91428 A21 1.83799 -0.00000 0.00000 -0.00000 -0.00000 1.83799 A22 1.94782 0.00000 0.00000 -0.00000 -0.00000 1.94782 A23 1.95707 -0.00000 0.00000 -0.00000 -0.00000 1.95707 A24 1.92966 -0.00000 0.00000 -0.00000 -0.00000 1.92966 A25 1.95192 0.00000 0.00000 -0.00000 -0.00000 1.95192 A26 1.84173 0.00000 0.00000 0.00001 0.00001 1.84173 A27 2.09250 0.00000 0.00000 -0.00000 -0.00000 2.09250 A28 2.11946 -0.00000 0.00000 -0.00000 -0.00000 2.11946 A29 2.06944 -0.00000 0.00000 0.00000 0.00000 2.06944 A30 2.08147 -0.00000 0.00000 0.00000 0.00000 2.08147 A31 2.13346 0.00000 0.00000 -0.00000 -0.00000 2.13346 A32 2.06592 0.00000 0.00000 0.00000 0.00000 2.06592 A33 2.06818 0.00000 0.00000 0.00000 0.00000 2.06818 A34 2.09065 0.00000 0.00000 -0.00000 -0.00000 2.09065 A35 2.12237 -0.00000 0.00000 0.00000 0.00000 2.12237 A36 2.05277 -0.00000 0.00000 -0.00000 -0.00000 2.05277 A37 2.07501 0.00000 0.00000 0.00000 0.00000 2.07501 A38 2.15285 0.00000 0.00000 0.00000 0.00000 2.15285 A39 2.12601 0.00000 0.00000 0.00000 0.00000 2.12601 A40 2.06513 0.00000 0.00000 0.00000 0.00000 2.06513 A41 2.10840 0.00000 0.00000 0.00000 0.00000 2.10840 A42 2.10871 -0.00000 0.00000 -0.00000 -0.00000 2.10871 A43 2.23091 0.00000 0.00000 -0.00000 -0.00000 2.23091 A44 2.04375 -0.00000 0.00000 0.00000 0.00000 2.04375 A45 2.00842 -0.00000 0.00000 -0.00000 -0.00000 2.00842 A46 1.96570 -0.00000 0.00000 -0.00000 -0.00000 1.96570 A47 2.18988 0.00000 0.00000 0.00000 0.00000 2.18988 A48 2.12643 0.00000 0.00000 -0.00000 -0.00000 2.12643 A49 1.94550 -0.00000 0.00000 -0.00000 -0.00000 1.94549 A50 2.10110 0.00000 0.00000 0.00000 0.00000 2.10110 A51 2.23655 0.00000 0.00000 -0.00000 -0.00000 2.23655 A52 2.00004 -0.00000 0.00000 0.00000 0.00000 2.00004 A53 2.09297 -0.00000 0.00000 0.00000 0.00000 2.09297 A54 2.19012 0.00000 0.00000 -0.00000 -0.00000 2.19012 A55 2.12416 0.00000 0.00000 -0.00000 -0.00000 2.12416 A56 2.08058 -0.00000 0.00000 0.00000 0.00000 2.08058 A57 2.07845 -0.00000 0.00000 0.00000 0.00000 2.07845 A58 2.10644 -0.00000 0.00000 -0.00000 -0.00000 2.10644 A59 2.10604 0.00000 0.00000 -0.00000 -0.00000 2.10604 A60 2.07068 0.00000 0.00000 0.00000 0.00000 2.07068 A61 2.09037 0.00000 0.00000 -0.00000 -0.00000 2.09037 A62 2.10123 -0.00000 0.00000 0.00000 0.00000 2.10123 A63 2.09158 -0.00000 0.00000 -0.00000 -0.00000 2.09158 A64 2.09427 0.00000 0.00000 0.00000 0.00000 2.09427 A65 2.09288 -0.00000 0.00000 0.00000 0.00000 2.09288 A66 2.09603 -0.00000 0.00000 -0.00000 -0.00000 2.09603 A67 2.09058 0.00000 0.00000 0.00000 0.00000 2.09058 A68 2.09131 -0.00000 0.00000 -0.00000 -0.00000 2.09131 A69 2.10130 -0.00000 0.00000 -0.00000 -0.00000 2.10130 A70 2.10625 -0.00000 0.00000 -0.00000 -0.00000 2.10625 A71 2.07559 -0.00000 0.00000 -0.00000 -0.00000 2.07559 A72 2.10135 0.00000 0.00000 0.00000 0.00000 2.10135 A73 3.14040 0.00000 0.00000 0.00000 0.00000 3.14040 A74 3.14141 0.00000 0.00000 -0.00000 -0.00000 3.14141 D1 -0.00442 -0.00000 0.00000 -0.00000 -0.00000 -0.00442 D2 3.08563 -0.00000 0.00000 -0.00000 -0.00000 3.08563 D3 -0.00207 0.00000 0.00000 -0.00000 -0.00000 -0.00208 D4 3.13047 0.00000 0.00000 -0.00001 -0.00001 3.13046 D5 -2.88178 -0.00000 0.00000 -0.00001 -0.00001 -2.88179 D6 -0.78735 -0.00000 0.00000 -0.00001 -0.00001 -0.78736 D7 1.27476 -0.00000 0.00000 -0.00001 -0.00001 1.27476 D8 0.00288 0.00000 0.00000 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0.00000 0.00000 0.00008 0.00008 -3.05295 D83 -3.13872 -0.00000 0.00000 0.00000 0.00000 -3.13872 D84 0.00993 0.00000 0.00000 0.00001 0.00001 0.00994 D85 0.00336 -0.00000 0.00000 0.00000 0.00000 0.00336 D86 -3.13117 0.00000 0.00000 0.00001 0.00001 -3.13116 D87 3.13903 -0.00000 0.00000 -0.00000 -0.00000 3.13903 D88 -0.00164 0.00000 0.00000 -0.00000 -0.00000 -0.00164 D89 -0.00304 -0.00000 0.00000 -0.00000 -0.00000 -0.00305 D90 3.13948 0.00000 0.00000 -0.00000 -0.00000 3.13947 D91 -0.00126 0.00000 0.00000 -0.00000 -0.00000 -0.00126 D92 -3.14038 0.00000 0.00000 0.00000 0.00000 -3.14038 D93 3.13341 -0.00000 0.00000 -0.00001 -0.00001 3.13340 D94 -0.00570 -0.00000 0.00000 -0.00000 -0.00000 -0.00571 D95 -0.00119 -0.00000 0.00000 -0.00000 -0.00000 -0.00119 D96 -3.14159 -0.00000 0.00000 -0.00000 -0.00000 -3.14159 D97 3.13794 -0.00000 0.00000 -0.00000 -0.00000 3.13793 D98 -0.00246 -0.00000 0.00000 -0.00000 -0.00000 -0.00246 D99 0.00151 -0.00000 0.00000 0.00000 0.00000 0.00151 D100 -3.14085 -0.00000 0.00000 0.00000 0.00000 -3.14085 D101 -3.14129 -0.00000 0.00000 -0.00000 -0.00000 -3.14129 D102 -0.00045 -0.00000 0.00000 -0.00000 -0.00000 -0.00045 D103 0.00063 0.00000 0.00000 0.00000 0.00000 0.00064 D104 3.14129 -0.00000 0.00000 0.00000 0.00000 3.14129 D105 -3.14020 0.00000 0.00000 0.00000 0.00000 -3.14019 D106 0.00046 -0.00000 0.00000 0.00000 0.00000 0.00046 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000319 0.000006 NO RMS Displacement 0.000053 0.000004 NO Predicted change in Energy=-1.683959D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.191376 5.345261 7.724051 2 9 0 -0.334170 7.412772 1.482900 3 9 0 2.978278 10.160498 4.813264 4 8 0 2.743873 5.924567 5.047901 5 1 0 1.795025 5.746341 5.011781 6 7 0 5.128396 6.101746 1.595819 7 7 0 4.904545 8.157270 2.514205 8 7 0 4.749495 7.197744 3.451391 9 7 0 1.894232 7.714412 8.751846 10 7 0 -0.119080 9.172616 15.934213 11 6 0 5.129649 7.449327 1.423562 12 6 0 4.881028 5.982146 2.884905 13 6 0 4.434553 7.540324 4.813183 14 6 0 2.941045 7.315866 5.144026 15 6 0 2.029995 8.099034 4.136300 16 6 0 1.211857 7.396940 3.246122 17 6 0 0.446092 8.101780 2.329253 18 6 0 0.411211 9.499639 2.324483 19 6 0 1.256989 10.161045 3.182812 20 6 0 2.069593 9.491101 4.050002 21 6 0 2.590779 7.835698 6.478790 22 6 0 2.218850 7.113336 7.601233 23 6 0 1.743222 5.493102 9.349810 24 6 0 1.636299 6.832743 9.730861 25 6 0 1.262153 7.312343 11.070415 26 6 0 1.073484 6.430199 12.142100 27 6 0 0.717953 6.904553 13.394182 28 6 0 0.546166 8.280418 13.593694 29 6 0 0.735326 9.171497 12.529168 30 6 0 1.090319 8.686938 11.281260 31 6 0 0.179233 8.773383 14.884760 32 1 0 5.307548 7.924276 0.468402 33 1 0 4.788287 5.063682 3.446132 34 1 0 1.203755 6.314451 3.199547 35 1 0 -0.324357 10.005392 1.700916 36 1 0 2.608449 8.912610 6.610057 37 1 0 1.569889 4.611625 9.951708 38 1 0 1.209226 5.361913 12.009984 39 1 0 0.574219 6.217331 14.220788 40 1 0 0.602262 10.236350 12.686906 41 1 0 1.238964 9.367501 10.450393 42 1 0 4.694092 8.587489 4.956100 43 1 0 5.024902 6.918742 5.491770 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.043078 0.000000 3 F 5.681409 5.441841 0.000000 4 O 2.793318 4.939467 4.248896 0.000000 5 H 2.770264 4.445612 4.574307 0.966117 0.000000 6 N 6.837659 5.618822 5.607890 4.199311 4.786071 7 N 6.512386 5.390919 3.606814 4.009125 4.660427 8 N 5.313312 5.455716 3.710771 2.862227 3.642840 9 N 2.599526 7.608833 4.761400 4.200553 4.227438 10 N 9.348456 14.559662 11.586416 11.715720 11.606148 11 C 7.263381 5.464263 4.844474 4.599202 5.186058 12 C 5.572897 5.586644 4.979724 3.041266 3.755346 13 C 4.280572 5.817884 2.997674 2.350354 3.197644 14 C 3.331939 4.913275 2.864039 1.408485 1.947886 15 C 4.525623 3.619498 2.367943 2.463523 2.521278 16 C 5.022021 2.345080 3.635029 2.785922 2.486386 17 C 6.304621 1.341587 4.101292 4.172661 3.816237 18 C 7.041532 2.370416 3.636014 5.063543 4.819104 19 C 6.684887 3.602013 2.370909 4.861803 4.808766 20 C 5.540889 4.085039 1.362486 3.764389 3.876034 21 C 2.812913 5.804576 2.885971 2.392342 2.674089 22 C 1.772548 6.636383 4.199369 2.865017 2.958642 23 C 1.692865 8.359962 6.624968 4.437779 4.345722 24 C 2.558907 8.499886 6.087497 4.897103 4.845120 25 C 3.991368 9.720019 7.085831 6.355477 6.280394 26 C 4.684649 10.796550 8.441280 7.305719 7.199287 27 C 6.062405 11.968454 9.452111 8.644370 8.530310 28 C 6.765691 12.173707 9.303001 9.132936 9.034956 29 C 6.312632 11.236414 8.095933 8.399177 8.328611 30 C 5.003287 9.983013 6.897155 7.015675 6.960610 31 C 8.190025 13.480531 10.544846 10.557316 10.452248 32 H 8.307003 5.754982 5.413319 5.616323 6.141948 33 H 5.012366 5.967584 5.578774 2.736131 3.446287 34 H 4.731370 2.553115 4.532670 2.437291 1.989106 35 H 8.020218 2.601789 4.540724 6.104874 5.795958 36 H 3.760441 6.098874 2.218662 3.374473 3.638874 37 H 2.426299 9.120997 7.692670 5.210506 5.073573 38 H 4.397058 10.835478 8.828858 7.151385 7.033192 39 H 6.751541 12.826069 10.479961 9.430534 9.301506 40 H 7.146886 11.592207 8.224685 9.029528 8.971645 41 H 4.951610 9.311909 5.952418 6.580688 6.557476 42 H 4.943397 6.223062 2.332119 3.301959 4.059533 43 H 3.935453 6.710794 3.893331 2.527547 3.469440 6 7 8 9 10 6 N 0.000000 7 N 2.262459 0.000000 8 N 2.188132 1.350203 0.000000 9 N 8.016810 6.940193 6.042707 0.000000 10 N 15.574203 14.365387 13.543411 7.600406 0.000000 11 C 1.358546 1.319605 2.078437 8.015108 15.526683 12 C 1.318043 2.206611 1.347547 6.807547 14.334037 13 C 3.591985 2.426276 1.439107 4.690054 12.127541 14 C 4.341471 3.388105 2.479811 3.777701 11.368377 15 C 4.476973 3.301155 2.945692 4.633534 12.040010 16 C 4.443006 3.840540 3.549182 5.556926 12.880686 17 C 5.144126 4.462633 4.538254 6.595215 13.658735 18 C 5.859050 4.693401 5.038785 6.833549 13.623982 19 C 5.829601 4.215070 4.588124 6.116064 12.863467 20 C 5.183340 3.489231 3.577666 5.029385 12.088266 21 C 5.769705 4.601614 3.772557 2.380478 9.926516 22 C 6.749353 5.846419 4.861325 1.338126 8.896354 23 C 8.482583 7.988570 6.836287 2.305337 7.769257 24 C 8.883018 8.032181 7.018331 1.342512 6.858420 25 C 10.304433 9.337539 8.379989 2.436584 5.387481 26 C 11.303727 10.505055 9.467345 3.717075 4.829407 27 C 12.621326 11.724792 10.733051 4.857034 3.506635 28 C 13.026606 11.906541 11.032066 5.057779 2.591640 29 C 12.176230 10.895437 10.120045 4.211214 3.510604 30 C 10.807269 9.575496 8.770070 2.826662 4.832028 31 C 14.430101 13.256651 12.413375 6.455639 1.161778 32 H 2.150530 2.098097 3.120496 8.961598 16.437699 33 H 2.148700 3.233000 2.134420 6.599434 14.032738 34 H 4.244997 4.190648 3.662773 5.767554 13.118335 35 H 6.706863 5.605214 6.057312 7.738627 14.259117 36 H 6.276438 4.755901 4.183541 2.555983 9.718380 37 H 9.203495 8.888643 7.684532 3.342477 7.710099 38 H 11.151774 10.565946 9.442102 4.076633 5.628981 39 H 13.421764 12.631674 11.591983 5.821770 3.485713 40 H 12.672532 11.239042 10.570119 4.849129 3.492401 41 H 10.207659 8.825204 8.125128 2.459093 5.652835 42 H 4.202265 2.488420 2.049052 4.796787 12.001164 43 H 3.982038 3.227124 2.077701 4.589366 11.856859 11 12 13 14 15 11 C 0.000000 12 C 2.085655 0.000000 13 C 3.461354 2.519030 0.000000 14 C 4.318525 3.262817 1.546094 0.000000 15 C 4.170003 3.765049 2.559732 1.568080 0.000000 16 C 4.321292 3.949042 3.586364 2.568794 1.398107 17 C 4.814735 4.946742 4.732120 3.842577 2.402951 18 C 5.222940 5.715426 5.120530 4.372499 2.804432 19 C 5.044390 5.539459 4.429808 3.844145 2.399702 20 C 4.520063 4.644823 3.159274 2.586109 1.395301 21 C 5.670139 4.647247 2.502198 1.474620 2.423032 22 C 6.837343 5.532678 3.586765 2.569134 3.607358 23 C 8.838558 7.202776 5.658212 4.737706 5.835564 24 C 9.032989 7.623575 5.702145 4.793206 5.749574 25 C 10.394136 9.048108 7.019191 6.159608 7.020713 26 C 11.505571 10.019671 8.138931 7.296933 8.233636 27 C 12.769322 11.341381 9.372879 8.554320 9.426379 28 C 13.031161 11.779272 9.631442 8.835309 9.574808 29 C 12.066915 10.971355 8.710995 7.927729 8.559590 30 C 10.724835 9.601258 7.371204 6.555201 7.230428 31 C 14.403597 13.186903 11.002947 10.229069 10.927464 32 H 1.081460 3.129421 4.448221 5.275601 4.922029 33 H 3.146207 1.080349 2.850914 3.371570 4.159070 34 H 4.455863 3.705640 3.813744 2.793208 2.178283 35 H 6.029642 6.684637 6.197580 5.454485 3.886936 36 H 5.949569 5.256328 2.906300 2.193047 2.667581 37 H 9.667147 7.923489 6.571759 5.683907 6.796521 38 H 11.480390 9.855652 8.181818 7.345645 8.376180 39 H 13.639603 12.128733 10.254537 9.444377 10.361322 40 H 12.455026 11.510227 9.162452 8.419867 8.928573 41 H 10.015014 9.053279 6.732644 5.938333 6.488644 42 H 3.736837 3.333557 1.088274 2.173825 2.829854 43 H 4.104000 2.773744 1.093324 2.149673 3.492829 16 17 18 19 20 16 C 0.000000 17 C 1.387027 0.000000 18 C 2.431419 1.398303 0.000000 19 C 2.765199 2.372065 1.374601 0.000000 20 C 2.401551 2.743528 2.393266 1.364247 0.000000 21 C 3.541762 4.678582 4.977698 4.248494 2.985130 22 C 4.479002 5.649200 6.066803 5.453087 4.276364 23 C 6.415758 7.601050 8.196451 7.749708 6.646689 24 C 6.523061 7.603345 7.966656 7.355163 6.287032 25 C 7.824912 8.814594 9.055368 8.386263 7.394940 26 C 8.949423 9.973954 10.307554 9.706788 8.708812 27 C 10.171997 11.132830 11.373952 10.731607 9.789324 28 C 10.406533 11.266302 11.335776 10.603231 9.740053 29 C 9.463144 10.259933 10.215103 9.413061 8.589451 30 C 8.138939 8.994213 9.019176 8.233204 7.341441 31 C 11.765153 12.576288 12.583395 11.833122 11.021822 32 H 4.976796 5.208458 5.468175 5.364530 5.076136 33 H 4.274920 5.415913 6.332030 6.206650 5.230487 34 H 1.083521 2.127441 3.396953 3.846999 3.400597 35 H 3.398770 2.147589 1.088890 2.172763 3.393185 36 H 3.945096 4.864002 4.851660 3.889864 2.679346 37 H 7.269873 8.458482 9.132896 8.758535 7.673925 38 H 8.997034 10.089885 10.562506 10.047533 9.008426 39 H 11.056282 12.040605 12.341888 11.741209 10.788819 40 H 9.877362 10.576472 10.390335 9.526918 8.792302 41 H 7.468960 8.257336 8.169029 7.310798 6.455247 42 H 4.058003 5.018141 5.108865 4.175441 2.919849 43 H 4.450946 5.689164 6.162701 5.480966 4.174874 21 22 23 24 25 21 C 0.000000 22 C 1.385647 0.000000 23 C 3.801166 2.430823 0.000000 24 C 3.534533 2.225627 1.396879 0.000000 25 C 4.808551 3.604177 2.549813 1.471191 0.000000 26 C 6.029154 4.732654 3.020528 2.508561 1.400816 27 C 7.224760 5.987866 4.404579 3.777358 2.421227 28 C 7.416204 6.330051 5.216573 4.266805 2.795845 29 C 6.467932 5.542691 4.965357 3.756600 2.421149 30 C 5.102912 4.158414 3.789112 2.477876 1.401248 31 C 8.795178 7.743744 6.621328 5.696648 4.225705 32 H 6.596472 7.815047 9.873927 10.023107 11.364082 33 H 4.659412 5.297919 6.656593 7.249995 8.695963 34 H 3.871881 4.587317 6.228272 6.566109 7.934088 35 H 6.002805 7.045966 9.118181 8.853807 9.877097 36 H 1.085026 2.090839 4.466307 3.874318 4.926272 37 H 4.847477 3.493486 1.081355 2.233059 2.939402 38 H 6.214693 4.850145 2.716411 2.745930 2.165587 39 H 8.162363 6.879401 5.061374 4.654696 3.405460 40 H 6.946801 6.183094 5.910703 4.625146 3.405631 41 H 4.466257 3.762864 4.059128 2.664694 2.146774 42 H 2.703275 3.911096 6.130868 5.935282 7.126643 43 H 2.782080 3.515910 5.261781 5.427699 6.740510 26 27 28 29 30 26 C 0.000000 27 C 1.385324 0.000000 28 C 2.410083 1.400829 0.000000 29 C 2.789065 2.426435 1.401078 0.000000 30 C 2.415409 2.789264 2.410127 1.384952 0.000000 31 C 3.716500 2.450422 1.429862 2.452865 3.717897 32 H 12.507390 13.754273 13.966778 12.958506 11.631190 33 H 9.554423 10.905050 11.459319 10.761142 9.391069 34 H 8.944251 10.223248 10.598856 9.768519 8.423518 35 H 11.124491 12.142244 12.048715 10.911891 9.773568 36 H 6.254757 7.323293 7.309163 6.213815 4.916888 37 H 2.889887 4.223025 5.269926 5.303983 4.313453 38 H 1.084950 2.130045 3.386068 3.873895 3.406019 39 H 2.148377 1.084533 2.156470 3.408025 3.873777 40 H 3.873712 3.408005 2.156636 1.084665 2.148189 41 H 3.393670 3.873430 3.397361 2.147877 1.084252 42 H 8.330744 9.478564 9.586845 8.565293 7.280434 43 H 7.751082 8.999895 9.357051 8.544024 7.219810 31 32 33 34 35 31 C 0.000000 32 H 15.324882 0.000000 33 H 12.878178 4.161671 0.000000 34 H 11.984999 5.185732 3.804484 0.000000 35 H 13.250857 6.129314 7.321571 4.266622 0.000000 36 H 8.625033 6.780993 5.438415 4.511671 5.821958 37 H 6.602208 10.718062 7.272204 6.973188 10.037752 38 H 4.578575 12.512796 9.286451 8.861780 11.410112 39 H 2.670257 14.643982 11.626800 11.039634 13.111219 40 H 2.673909 13.295761 11.387326 10.283631 11.027419 41 H 4.597785 10.875496 8.954340 7.867472 8.910905 42 H 10.908565 4.577731 3.834852 4.520468 6.147480 43 H 10.730725 5.130811 2.771618 4.496734 7.246555 36 37 38 39 40 36 H 0.000000 37 H 5.544702 0.000000 38 H 6.612449 2.220250 0.000000 39 H 8.326215 4.668479 2.454105 0.000000 40 H 6.534920 6.328914 4.958504 4.301871 0.000000 41 H 4.102511 4.793386 4.298597 4.957957 2.482395 42 H 2.681637 7.108040 8.503287 10.412754 8.900965 43 H 3.326457 6.095158 7.711693 9.823254 9.073933 41 42 43 41 H 0.000000 42 H 6.537092 0.000000 43 H 6.702065 1.783562 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): 0.3177105 0.0584339 0.0553670 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 2805.3613446048 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 : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.92D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-102033.chk" B after Tr= -0.000064 0.000038 -0.000022 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= 36834048. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 602. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 2329 1562. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 602. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2916 850. Error on total polarization charges = 0.00580 SCF Done: E(RPBE1PBE) = -1753.08832305 A.U. after 5 cycles NFock= 5 Conv=0.89D-08 -V/T= 2.0069 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 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 0.000000448 -0.000000089 -0.000000023 2 9 -0.000000685 -0.000000404 0.000000379 3 9 -0.000000554 0.000000079 -0.000000089 4 8 -0.000000298 -0.000000128 -0.000000103 5 1 0.000000253 -0.000000070 0.000000116 6 7 -0.000000734 0.000000231 -0.000000417 7 7 -0.000000537 0.000000343 -0.000000382 8 7 -0.000000657 0.000000258 -0.000000378 9 7 0.000000254 0.000000023 -0.000000154 10 7 0.000000986 -0.000000204 0.000000366 11 6 -0.000000658 0.000000475 -0.000000356 12 6 -0.000000003 0.000000361 -0.000000404 13 6 -0.000000421 0.000000270 -0.000000292 14 6 0.000000075 0.000000384 -0.000000205 15 6 -0.000000444 -0.000000100 0.000000196 16 6 -0.000000484 -0.000000145 0.000000065 17 6 -0.000000714 -0.000000438 0.000000134 18 6 -0.000000838 -0.000000104 0.000000286 19 6 -0.000000790 -0.000000317 0.000000124 20 6 -0.000000911 0.000000026 -0.000000105 21 6 -0.000000168 0.000000050 -0.000000190 22 6 0.000000084 0.000000104 0.000000224 23 6 0.000000646 0.000000031 0.000000066 24 6 0.000000492 -0.000000161 0.000000188 25 6 0.000000583 -0.000000073 0.000000130 26 6 0.000000904 -0.000000167 0.000000110 27 6 0.000000940 -0.000000161 0.000000283 28 6 0.000000801 -0.000000154 0.000000261 29 6 0.000000564 -0.000000066 0.000000166 30 6 0.000000453 -0.000000081 0.000000127 31 6 0.000000955 -0.000000231 0.000000160 32 1 -0.000000956 0.000000369 -0.000000426 33 1 -0.000000111 0.000000399 -0.000000313 34 1 -0.000000344 -0.000000145 0.000000190 35 1 -0.000001094 -0.000000470 0.000000344 36 1 -0.000000212 0.000000084 -0.000000092 37 1 0.000000842 -0.000000054 0.000000106 38 1 0.000000986 -0.000000056 0.000000159 39 1 0.000001182 -0.000000143 0.000000201 40 1 0.000000436 -0.000000179 0.000000175 41 1 0.000000249 -0.000000102 0.000000126 42 1 -0.000000384 0.000000307 -0.000000390 43 1 -0.000000136 0.000000445 -0.000000362 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001182 RMS 0.000000421 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000248 RMS 0.000000052 Search for a local minimum. Step number 30 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 30 DE= 5.00D-12 DEPred=-1.68D-11 R=-2.97D-01 Trust test=-2.97D-01 RLast= 1.61D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00070 0.00312 0.00406 0.00519 0.00953 Eigenvalues --- 0.01242 0.01488 0.01547 0.01715 0.01796 Eigenvalues --- 0.01825 0.01868 0.01941 0.02030 0.02067 Eigenvalues --- 0.02073 0.02075 0.02137 0.02143 0.02169 Eigenvalues --- 0.02179 0.02183 0.02209 0.02215 0.02217 Eigenvalues --- 0.02297 0.02300 0.02371 0.02490 0.02509 Eigenvalues --- 0.02531 0.03265 0.03853 0.04754 0.04852 Eigenvalues --- 0.05538 0.06210 0.06458 0.07275 0.07369 Eigenvalues --- 0.07931 0.08259 0.09466 0.12584 0.12846 Eigenvalues --- 0.15609 0.15648 0.15828 0.15955 0.15985 Eigenvalues --- 0.15991 0.16002 0.16006 0.16011 0.16140 Eigenvalues --- 0.16269 0.16466 0.19081 0.20881 0.22039 Eigenvalues --- 0.22507 0.22935 0.23292 0.23598 0.23793 Eigenvalues --- 0.23913 0.24273 0.24436 0.24839 0.24908 Eigenvalues --- 0.25072 0.25082 0.25224 0.25872 0.26270 Eigenvalues --- 0.27299 0.28229 0.32027 0.33390 0.34210 Eigenvalues --- 0.34350 0.34709 0.34962 0.35227 0.35316 Eigenvalues --- 0.35370 0.35390 0.35458 0.35542 0.35723 Eigenvalues --- 0.35819 0.35915 0.36338 0.36723 0.39664 Eigenvalues --- 0.40318 0.40703 0.41025 0.41842 0.42469 Eigenvalues --- 0.43350 0.43814 0.44702 0.45512 0.45882 Eigenvalues --- 0.46368 0.46682 0.46782 0.47324 0.49154 Eigenvalues --- 0.49314 0.51122 0.51682 0.52409 0.52587 Eigenvalues --- 0.54067 0.54212 0.54689 0.55865 0.56979 Eigenvalues --- 0.60239 0.66177 1.26864 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 30 29 28 27 26 25 24 23 22 21 RFO step: Lambda=-4.68079875D-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. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.37378 0.62622 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003261 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 3.34963 0.00000 -0.00000 0.00000 0.00000 3.34963 R2 3.19905 -0.00000 -0.00000 0.00000 0.00000 3.19905 R3 2.53523 -0.00000 0.00000 -0.00000 -0.00000 2.53523 R4 2.57473 0.00000 0.00000 -0.00000 0.00000 2.57473 R5 1.82570 -0.00000 -0.00000 -0.00000 -0.00000 1.82570 R6 2.66165 0.00000 0.00000 0.00000 0.00000 2.66165 R7 2.56728 0.00000 0.00000 0.00000 0.00000 2.56728 R8 2.49074 -0.00000 0.00000 -0.00000 -0.00000 2.49074 R9 2.55151 0.00000 -0.00000 0.00000 0.00000 2.55151 R10 2.49369 -0.00000 0.00000 -0.00000 -0.00000 2.49369 R11 2.54650 -0.00000 -0.00000 0.00000 -0.00000 2.54650 R12 2.71952 0.00000 0.00000 0.00000 0.00000 2.71952 R13 2.52869 -0.00000 -0.00000 -0.00000 -0.00000 2.52869 R14 2.53698 0.00000 -0.00000 0.00000 0.00000 2.53698 R15 2.19544 0.00000 -0.00000 0.00000 0.00000 2.19544 R16 2.04366 -0.00000 -0.00000 -0.00000 -0.00000 2.04366 R17 2.04156 -0.00000 -0.00000 -0.00000 -0.00000 2.04156 R18 2.92169 -0.00000 -0.00000 -0.00000 -0.00000 2.92169 R19 2.05654 -0.00000 -0.00000 0.00000 -0.00000 2.05654 R20 2.06608 -0.00000 -0.00000 0.00000 -0.00000 2.06608 R21 2.96324 -0.00000 -0.00000 0.00000 -0.00000 2.96324 R22 2.78663 -0.00000 -0.00000 -0.00000 -0.00000 2.78663 R23 2.64204 -0.00000 0.00000 0.00000 0.00000 2.64204 R24 2.63674 -0.00000 0.00000 -0.00000 0.00000 2.63674 R25 2.62110 -0.00000 -0.00000 -0.00000 -0.00000 2.62110 R26 2.04756 -0.00000 -0.00000 0.00000 -0.00000 2.04756 R27 2.64241 0.00000 0.00000 -0.00000 0.00000 2.64241 R28 2.59762 -0.00000 0.00000 -0.00000 -0.00000 2.59762 R29 2.05770 -0.00000 0.00000 -0.00000 -0.00000 2.05770 R30 2.57805 -0.00000 0.00000 -0.00000 -0.00000 2.57805 R31 2.61849 0.00000 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1.78666 A4 1.78443 0.00000 0.00000 -0.00000 0.00000 1.78443 A5 1.91566 -0.00000 -0.00000 -0.00000 -0.00000 1.91566 A6 2.10921 -0.00000 0.00000 -0.00000 -0.00000 2.10921 A7 2.25738 0.00000 -0.00000 0.00000 0.00000 2.25738 A8 1.95915 -0.00000 0.00000 0.00000 0.00000 1.95915 A9 2.01219 0.00000 0.00000 -0.00000 0.00000 2.01219 A10 2.15049 -0.00000 -0.00000 -0.00000 -0.00000 2.15049 A11 2.12048 -0.00000 -0.00000 0.00000 0.00000 2.12048 A12 1.92582 0.00000 0.00000 0.00000 0.00000 1.92582 A13 2.21596 0.00000 -0.00000 0.00000 0.00000 2.21596 A14 2.14141 -0.00000 -0.00000 -0.00000 -0.00000 2.14141 A15 1.95987 0.00000 -0.00000 0.00000 -0.00000 1.95987 A16 1.87668 -0.00000 0.00000 -0.00000 0.00000 1.87668 A17 1.91114 0.00000 -0.00000 0.00000 0.00000 1.91114 A18 1.91981 0.00000 0.00000 0.00000 0.00000 1.91981 A19 1.88204 -0.00000 -0.00000 -0.00000 -0.00000 1.88204 A20 1.91428 -0.00000 -0.00000 -0.00000 -0.00000 1.91428 A21 1.83799 -0.00000 0.00000 -0.00000 -0.00000 1.83799 A22 1.94782 0.00000 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0.00000 0.00000 0.00000 0.00000 -0.00570 D95 -0.00119 0.00000 0.00000 0.00000 0.00000 -0.00119 D96 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D97 3.13793 0.00000 0.00000 -0.00000 0.00000 3.13793 D98 -0.00246 0.00000 0.00000 -0.00000 0.00000 -0.00246 D99 0.00151 0.00000 -0.00000 -0.00000 -0.00000 0.00151 D100 -3.14085 0.00000 -0.00000 -0.00000 -0.00000 -3.14085 D101 -3.14129 0.00000 0.00000 -0.00000 0.00000 -3.14129 D102 -0.00045 0.00000 0.00000 -0.00000 0.00000 -0.00045 D103 0.00064 -0.00000 -0.00000 0.00000 -0.00000 0.00063 D104 3.14129 0.00000 -0.00000 -0.00000 -0.00000 3.14129 D105 -3.14019 -0.00000 -0.00000 0.00000 -0.00000 -3.14019 D106 0.00046 0.00000 -0.00000 -0.00000 -0.00000 0.00046 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000199 0.000006 NO RMS Displacement 0.000033 0.000004 NO Predicted change in Energy=-2.342511D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.191396 5.345260 7.724053 2 9 0 -0.334187 7.412750 1.482925 3 9 0 2.978273 10.160498 4.813259 4 8 0 2.743894 5.924566 5.047903 5 1 0 1.795048 5.746333 5.011787 6 7 0 5.128402 6.101755 1.595812 7 7 0 4.904537 8.157279 2.514194 8 7 0 4.749500 7.197754 3.451383 9 7 0 1.894238 7.714411 8.751845 10 7 0 -0.119093 9.172621 15.934205 11 6 0 5.129641 7.449335 1.423552 12 6 0 4.881043 5.982157 2.884900 13 6 0 4.434562 7.540335 4.813176 14 6 0 2.941057 7.315868 5.144026 15 6 0 2.029995 8.099029 4.136306 16 6 0 1.211854 7.396929 3.246135 17 6 0 0.446078 8.101763 2.329272 18 6 0 0.411188 9.499623 2.324502 19 6 0 1.256970 10.161035 3.182822 20 6 0 2.069585 9.491096 4.050006 21 6 0 2.590790 7.835698 6.478790 22 6 0 2.218862 7.113335 7.601233 23 6 0 1.743235 5.493102 9.349810 24 6 0 1.636305 6.832743 9.730860 25 6 0 1.262153 7.312343 11.070412 26 6 0 1.073426 6.430196 12.142084 27 6 0 0.717893 6.904551 13.394165 28 6 0 0.546159 8.280421 13.593689 29 6 0 0.735375 9.171503 12.529175 30 6 0 1.090370 8.686943 11.281269 31 6 0 0.179223 8.773387 14.884753 32 1 0 5.307531 7.924284 0.468389 33 1 0 4.788314 5.063693 3.446131 34 1 0 1.203756 6.314440 3.199562 35 1 0 -0.324391 10.005370 1.700942 36 1 0 2.608457 8.912610 6.610056 37 1 0 1.569908 4.611624 9.951709 38 1 0 1.209123 5.361905 12.009959 39 1 0 0.574113 6.217326 14.220761 40 1 0 0.602352 10.236360 12.686922 41 1 0 1.239058 9.367508 10.450411 42 1 0 4.694094 8.587501 4.956091 43 1 0 5.024917 6.918758 5.491762 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.043064 0.000000 3 F 5.681410 5.441841 0.000000 4 O 2.793318 4.939468 4.248895 0.000000 5 H 2.770259 4.445611 4.574308 0.966117 0.000000 6 N 6.837662 5.618837 5.607888 4.199310 4.786069 7 N 6.512389 5.390924 3.606810 4.009122 4.660424 8 N 5.313317 5.455724 3.710768 2.862225 3.642838 9 N 2.599526 7.608815 4.761401 4.200553 4.227434 10 N 9.348457 14.559632 11.586415 11.715721 11.606144 11 C 7.263383 5.464273 4.844471 4.599199 5.186055 12 C 5.572902 5.586659 4.979723 3.041267 3.755347 13 C 4.280578 5.817887 2.997671 2.350353 3.197643 14 C 3.331939 4.913275 2.864038 1.408486 1.947887 15 C 4.525618 3.619498 2.367943 2.463523 2.521278 16 C 5.022011 2.345080 3.635029 2.785923 2.486385 17 C 6.304610 1.341587 4.101292 4.172662 3.816237 18 C 7.041521 2.370416 3.636014 5.063543 4.819104 19 C 6.684879 3.602013 2.370909 4.861804 4.808766 20 C 5.540885 4.085039 1.362486 3.764389 3.876034 21 C 2.812913 5.804571 2.885971 2.392343 2.674089 22 C 1.772549 6.636370 4.199370 2.865018 2.958639 23 C 1.692865 8.359941 6.624969 4.437779 4.345716 24 C 2.558907 8.499863 6.087499 4.897104 4.845114 25 C 3.991369 9.719994 7.085832 6.355477 6.280389 26 C 4.684650 10.796503 8.441285 7.305719 7.199274 27 C 6.062406 11.968407 9.452114 8.644370 8.530298 28 C 6.765693 12.173679 9.303001 9.132937 9.034952 29 C 6.312633 11.236406 8.095930 8.399178 8.328615 30 C 5.003288 9.983009 6.897152 7.015677 6.960615 31 C 8.190026 13.480501 10.544845 10.557317 10.452244 32 H 8.307004 5.754991 5.413316 5.616319 6.141943 33 H 5.012373 5.967601 5.578773 2.736134 3.446291 34 H 4.731359 2.553115 4.532670 2.437292 1.989103 35 H 8.020204 2.601789 4.540724 6.104874 5.795957 36 H 3.760441 6.098869 2.218664 3.374474 3.638875 37 H 2.426298 9.120976 7.692670 5.210507 5.073567 38 H 4.397059 10.835415 8.828867 7.151387 7.033171 39 H 6.751542 12.826009 10.479966 9.430534 9.301489 40 H 7.146887 11.592214 8.224679 9.029529 8.971653 41 H 4.951611 9.311927 5.952410 6.580689 6.557489 42 H 4.943404 6.223064 2.332115 3.301959 4.059533 43 H 3.935462 6.710797 3.893328 2.527547 3.469440 6 7 8 9 10 6 N 0.000000 7 N 2.262459 0.000000 8 N 2.188132 1.350203 0.000000 9 N 8.016813 6.940196 6.042711 0.000000 10 N 15.574207 14.365391 13.543416 7.600406 0.000000 11 C 1.358547 1.319605 2.078437 8.015110 15.526686 12 C 1.318043 2.206611 1.347547 6.807551 14.334042 13 C 3.591985 2.426276 1.439107 4.690060 12.127547 14 C 4.341471 3.388103 2.479810 3.777701 11.368377 15 C 4.476978 3.301156 2.945695 4.633526 12.040000 16 C 4.443016 3.840544 3.549188 5.556913 12.880668 17 C 5.144138 4.462638 4.538260 6.595200 13.658710 18 C 5.859062 4.693406 5.038791 6.833532 13.623955 19 C 5.829609 4.215073 4.588128 6.116052 12.863447 20 C 5.183345 3.489231 3.577668 5.029378 12.088255 21 C 5.769705 4.601614 3.772558 2.380478 9.926515 22 C 6.749355 5.846420 4.861328 1.338126 8.896353 23 C 8.482588 7.988574 6.836293 2.305337 7.769259 24 C 8.883023 8.032185 7.018337 1.342512 6.858421 25 C 10.304438 9.337544 8.379995 2.436584 5.387481 26 C 11.303741 10.505070 9.467362 3.717077 4.829407 27 C 12.621339 11.724806 10.733067 4.857035 3.506635 28 C 13.026610 11.906545 11.032071 5.057779 2.591640 29 C 12.176226 10.895431 10.120040 4.211212 3.510604 30 C 10.807264 9.575490 8.770064 2.826660 4.832028 31 C 14.430105 13.256655 12.413380 6.455638 1.161778 32 H 2.150530 2.098097 3.120496 8.961599 16.437702 33 H 2.148700 3.233000 2.134420 6.599438 14.032744 34 H 4.245008 4.190652 3.662780 5.767541 13.118318 35 H 6.706878 5.605221 6.057319 7.738607 14.259081 36 H 6.276438 4.755901 4.183541 2.555983 9.718379 37 H 9.203498 8.888647 7.684537 3.342477 7.710102 38 H 11.151797 10.565971 9.442130 4.076637 5.628980 39 H 13.421782 12.631694 11.592005 5.821772 3.485713 40 H 12.672522 11.239029 10.570106 4.849127 3.492401 41 H 10.207647 8.825187 8.125111 2.459088 5.652835 42 H 4.202265 2.488420 2.049052 4.796794 12.001172 43 H 3.982038 3.227125 2.077701 4.589374 11.856869 11 12 13 14 15 11 C 0.000000 12 C 2.085654 0.000000 13 C 3.461354 2.519031 0.000000 14 C 4.318524 3.262819 1.546093 0.000000 15 C 4.170005 3.765055 2.559733 1.568080 0.000000 16 C 4.321298 3.949054 3.586367 2.568795 1.398107 17 C 4.814744 4.946754 4.732123 3.842577 2.402951 18 C 5.222949 5.715438 5.120532 4.372499 2.804432 19 C 5.044396 5.539466 4.429810 3.844144 2.399702 20 C 4.520066 4.644828 3.159274 2.586109 1.395302 21 C 5.670139 4.647248 2.502199 1.474620 2.423028 22 C 6.837345 5.532682 3.586769 2.569134 3.607351 23 C 8.838561 7.202782 5.658219 4.737707 5.835556 24 C 9.032993 7.623581 5.702153 4.793207 5.749566 25 C 10.394140 9.048114 7.019199 6.159608 7.020703 26 C 11.505584 10.019688 8.138952 7.296936 8.233621 27 C 12.769334 11.341397 9.372898 8.554322 9.426364 28 C 13.031164 11.779278 9.631448 8.835309 9.574798 29 C 12.066910 10.971351 8.710989 7.927726 8.559585 30 C 10.724830 9.601254 7.371197 6.555199 7.230424 31 C 14.403600 13.186908 11.002953 10.229069 10.927453 32 H 1.081460 3.129421 4.448221 5.275600 4.922031 33 H 3.146207 1.080349 2.850914 3.371572 4.159078 34 H 4.455870 3.705653 3.813748 2.793208 2.178283 35 H 6.029654 6.684650 6.197583 5.454485 3.886936 36 H 5.949569 5.256329 2.906299 2.193046 2.667578 37 H 9.667149 7.923494 6.571766 5.683907 6.796513 38 H 11.480411 9.855679 8.181851 7.345651 8.376162 39 H 13.639620 12.128754 10.254563 9.444380 10.361304 40 H 12.455014 11.510217 9.162437 8.419863 8.928572 41 H 10.015000 9.053265 6.732624 5.938328 6.488647 42 H 3.736838 3.333557 1.088274 2.173825 2.829855 43 H 4.104000 2.773743 1.093324 2.149672 3.492830 16 17 18 19 20 16 C 0.000000 17 C 1.387027 0.000000 18 C 2.431419 1.398303 0.000000 19 C 2.765199 2.372065 1.374601 0.000000 20 C 2.401551 2.743528 2.393266 1.364247 0.000000 21 C 3.541757 4.678577 4.977692 4.248490 2.985127 22 C 4.478993 5.649189 6.066791 5.453079 4.276359 23 C 6.415744 7.601032 8.196433 7.749696 6.646682 24 C 6.523046 7.603326 7.966637 7.355150 6.287025 25 C 7.824896 8.814573 9.055345 8.386247 7.394931 26 C 8.949394 9.973916 10.307516 9.706762 8.708799 27 C 10.171969 11.132792 11.373914 10.731580 9.789310 28 C 10.406516 11.266278 11.335751 10.603212 9.740043 29 C 9.463138 10.259926 10.215093 9.413053 8.589445 30 C 8.138936 8.994209 9.019169 8.233198 7.341436 31 C 11.765135 12.576264 12.583368 11.833102 11.021811 32 H 4.976800 5.208465 5.468183 5.364535 5.076137 33 H 4.274933 5.415927 6.332043 6.206659 5.230492 34 H 1.083521 2.127441 3.396953 3.846999 3.400597 35 H 3.398770 2.147589 1.088890 2.172763 3.393184 36 H 3.945093 4.863997 4.851655 3.889860 2.679344 37 H 7.269859 8.458465 9.132878 8.758523 7.673919 38 H 8.996996 10.089835 10.562457 10.047501 9.008411 39 H 11.056247 12.040557 12.341840 11.741177 10.788803 40 H 9.877364 10.576476 10.390336 9.526916 8.792299 41 H 7.468970 8.257350 8.169041 7.310804 6.455248 42 H 4.058006 5.018143 5.108866 4.175442 2.919850 43 H 4.450948 5.689167 6.162703 5.480966 4.174874 21 22 23 24 25 21 C 0.000000 22 C 1.385647 0.000000 23 C 3.801166 2.430823 0.000000 24 C 3.534533 2.225627 1.396879 0.000000 25 C 4.808552 3.604177 2.549814 1.471191 0.000000 26 C 6.029157 4.732656 3.020528 2.508561 1.400816 27 C 7.224763 5.987867 4.404580 3.777359 2.421227 28 C 7.416204 6.330051 5.216574 4.266806 2.795845 29 C 6.467929 5.542689 4.965359 3.756600 2.421149 30 C 5.102909 4.158413 3.789114 2.477876 1.401248 31 C 8.795177 7.743743 6.621329 5.696648 4.225706 32 H 6.596472 7.815048 9.873929 10.023110 11.364085 33 H 4.659414 5.297923 6.656600 7.250001 8.695970 34 H 3.871876 4.587307 6.228257 6.566094 7.934072 35 H 6.002798 7.045952 9.118159 8.853783 9.877068 36 H 1.085026 2.090839 4.466307 3.874319 4.926273 37 H 4.847477 3.493485 1.081355 2.233059 2.939404 38 H 6.214700 4.850149 2.716410 2.745931 2.165588 39 H 8.162367 6.879402 5.061374 4.654696 3.405460 40 H 6.946796 6.183092 5.910705 4.625146 3.405631 41 H 4.466251 3.762861 4.059131 2.664694 2.146774 42 H 2.703277 3.911102 6.130877 5.935291 7.126652 43 H 2.782081 3.515917 5.261793 5.427711 6.740522 26 27 28 29 30 26 C 0.000000 27 C 1.385324 0.000000 28 C 2.410083 1.400829 0.000000 29 C 2.789065 2.426435 1.401078 0.000000 30 C 2.415409 2.789263 2.410127 1.384952 0.000000 31 C 3.716500 2.450422 1.429862 2.452865 3.717897 32 H 12.507402 13.754283 13.966781 12.958500 11.631185 33 H 9.554440 10.905066 11.459326 10.761139 9.391066 34 H 8.944221 10.223220 10.598839 9.768515 8.423515 35 H 11.124443 12.142195 12.048682 10.911878 9.773559 36 H 6.254761 7.323296 7.309163 6.213810 4.916883 37 H 2.889886 4.223026 5.269929 5.303987 4.313457 38 H 1.084950 2.130044 3.386068 3.873895 3.406019 39 H 2.148377 1.084533 2.156470 3.408025 3.873776 40 H 3.873712 3.408005 2.156636 1.084665 2.148189 41 H 3.393670 3.873430 3.397361 2.147877 1.084252 42 H 8.330769 9.478586 9.586854 8.565287 7.280425 43 H 7.751113 8.999924 9.357062 8.544017 7.219801 31 32 33 34 35 31 C 0.000000 32 H 15.324884 0.000000 33 H 12.878184 4.161671 0.000000 34 H 11.984982 5.185737 3.804500 0.000000 35 H 13.250822 6.129327 7.321585 4.266622 0.000000 36 H 8.625032 6.780992 5.438416 4.511667 5.821952 37 H 6.602212 10.718064 7.272211 6.973173 10.037731 38 H 4.578574 12.512816 9.286479 8.861740 11.410051 39 H 2.670257 14.643998 11.626823 11.039597 13.111158 40 H 2.673909 13.295749 11.387317 10.283635 11.027419 41 H 4.597784 10.875483 8.954327 7.867482 8.910917 42 H 10.908573 4.577731 3.834851 4.520471 6.147482 43 H 10.730735 5.130812 2.771616 4.496738 7.246557 36 37 38 39 40 36 H 0.000000 37 H 5.544702 0.000000 38 H 6.612458 2.220243 0.000000 39 H 8.326220 4.668478 2.454104 0.000000 40 H 6.534912 6.328919 4.958504 4.301871 0.000000 41 H 4.102501 4.793392 4.298598 4.957957 2.482394 42 H 2.681638 7.108048 8.503326 10.412785 8.900947 43 H 3.326456 6.095169 7.711742 9.823293 9.073913 41 42 43 41 H 0.000000 42 H 6.537067 0.000000 43 H 6.702037 1.783562 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): 0.3177098 0.0584339 0.0553671 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 2805.3614667470 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 : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.92D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-102033.chk" B after Tr= 0.000042 -0.000024 0.000014 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= 36834048. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 26. Iteration 1 A*A^-1 deviation from orthogonality is 2.54D-15 for 1890 1847. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 26. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 3174 1089. Error on total polarization charges = 0.00580 SCF Done: E(RPBE1PBE) = -1753.08832305 A.U. after 5 cycles NFock= 5 Conv=0.43D-08 -V/T= 2.0069 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 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 0.000000422 0.000000022 0.000000020 2 9 -0.000000743 -0.000000450 0.000000311 3 9 -0.000000654 0.000000075 -0.000000126 4 8 -0.000000074 0.000000056 -0.000000073 5 1 0.000000060 -0.000000062 0.000000078 6 7 -0.000000554 0.000000344 -0.000000444 7 7 -0.000000608 0.000000344 -0.000000355 8 7 -0.000000493 0.000000323 -0.000000372 9 7 0.000000230 -0.000000051 0.000000035 10 7 0.000001007 -0.000000224 0.000000302 11 6 -0.000000726 0.000000367 -0.000000384 12 6 -0.000000259 0.000000360 -0.000000335 13 6 -0.000000288 0.000000297 -0.000000277 14 6 -0.000000184 0.000000020 -0.000000061 15 6 -0.000000431 0.000000006 0.000000047 16 6 -0.000000461 -0.000000212 0.000000122 17 6 -0.000000711 -0.000000310 0.000000228 18 6 -0.000000911 -0.000000298 0.000000199 19 6 -0.000000813 -0.000000116 0.000000148 20 6 -0.000000673 -0.000000041 -0.000000008 21 6 -0.000000121 0.000000057 0.000000002 22 6 0.000000181 0.000000037 -0.000000015 23 6 0.000000643 0.000000010 0.000000064 24 6 0.000000485 -0.000000035 0.000000078 25 6 0.000000615 -0.000000082 0.000000106 26 6 0.000000897 -0.000000097 0.000000138 27 6 0.000000990 -0.000000127 0.000000216 28 6 0.000000821 -0.000000166 0.000000196 29 6 0.000000533 -0.000000139 0.000000172 30 6 0.000000432 -0.000000117 0.000000131 31 6 0.000000918 -0.000000195 0.000000264 32 1 -0.000000935 0.000000377 -0.000000439 33 1 -0.000000119 0.000000346 -0.000000327 34 1 -0.000000333 -0.000000187 0.000000150 35 1 -0.000001094 -0.000000409 0.000000284 36 1 -0.000000225 0.000000039 -0.000000085 37 1 0.000000848 -0.000000042 0.000000104 38 1 0.000001016 -0.000000072 0.000000155 39 1 0.000001199 -0.000000147 0.000000228 40 1 0.000000412 -0.000000166 0.000000181 41 1 0.000000227 -0.000000101 0.000000117 42 1 -0.000000421 0.000000340 -0.000000383 43 1 -0.000000104 0.000000426 -0.000000392 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001199 RMS 0.000000411 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000103 RMS 0.000000019 Search for a local minimum. Step number 31 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 31 DE= -1.36D-11 DEPred=-2.34D-11 R= 5.82D-01 Trust test= 5.82D-01 RLast= 1.02D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00075 0.00331 0.00409 0.00496 0.00933 Eigenvalues --- 0.01238 0.01498 0.01545 0.01710 0.01796 Eigenvalues --- 0.01825 0.01889 0.01921 0.02030 0.02071 Eigenvalues --- 0.02075 0.02087 0.02138 0.02143 0.02177 Eigenvalues --- 0.02180 0.02185 0.02209 0.02216 0.02232 Eigenvalues --- 0.02296 0.02299 0.02372 0.02488 0.02509 Eigenvalues --- 0.02531 0.03256 0.03895 0.04743 0.04863 Eigenvalues --- 0.05534 0.06208 0.06435 0.07273 0.07339 Eigenvalues --- 0.07938 0.08250 0.09453 0.12564 0.12864 Eigenvalues --- 0.15591 0.15674 0.15791 0.15953 0.15981 Eigenvalues --- 0.15990 0.16002 0.16006 0.16011 0.16140 Eigenvalues --- 0.16261 0.16554 0.19067 0.20865 0.22038 Eigenvalues --- 0.22534 0.22925 0.23277 0.23593 0.23775 Eigenvalues --- 0.23900 0.24284 0.24416 0.24811 0.24914 Eigenvalues --- 0.25078 0.25086 0.25219 0.25871 0.26216 Eigenvalues --- 0.27222 0.28246 0.32050 0.33387 0.34182 Eigenvalues --- 0.34330 0.34716 0.34956 0.35227 0.35318 Eigenvalues --- 0.35369 0.35388 0.35459 0.35540 0.35721 Eigenvalues --- 0.35820 0.35916 0.36280 0.36721 0.39604 Eigenvalues --- 0.40262 0.40703 0.40999 0.41836 0.42470 Eigenvalues --- 0.43328 0.43844 0.44658 0.45495 0.45807 Eigenvalues --- 0.46364 0.46674 0.46780 0.47273 0.49064 Eigenvalues --- 0.49333 0.51283 0.51694 0.52404 0.52433 Eigenvalues --- 0.54029 0.54212 0.54533 0.55779 0.56966 Eigenvalues --- 0.60223 0.66067 1.26842 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 31 30 29 28 27 26 25 24 23 22 RFO step: Lambda=-3.65023404D-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. RFO-DIIS uses 2 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 0.83386 0.16614 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000548 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 3.34963 -0.00000 -0.00000 -0.00000 -0.00000 3.34963 R2 3.19905 -0.00000 -0.00000 -0.00000 -0.00000 3.19905 R3 2.53523 0.00000 0.00000 0.00000 0.00000 2.53523 R4 2.57473 -0.00000 -0.00000 0.00000 0.00000 2.57473 R5 1.82570 -0.00000 0.00000 -0.00000 -0.00000 1.82570 R6 2.66165 -0.00000 -0.00000 0.00000 -0.00000 2.66165 R7 2.56728 0.00000 -0.00000 0.00000 -0.00000 2.56728 R8 2.49074 0.00000 0.00000 0.00000 0.00000 2.49074 R9 2.55151 -0.00000 -0.00000 -0.00000 -0.00000 2.55151 R10 2.49369 0.00000 0.00000 0.00000 0.00000 2.49369 R11 2.54650 -0.00000 0.00000 0.00000 0.00000 2.54650 R12 2.71952 0.00000 -0.00000 0.00000 0.00000 2.71952 R13 2.52869 -0.00000 0.00000 -0.00000 0.00000 2.52869 R14 2.53698 -0.00000 -0.00000 -0.00000 -0.00000 2.53698 R15 2.19544 0.00000 -0.00000 0.00000 0.00000 2.19544 R16 2.04366 0.00000 0.00000 -0.00000 -0.00000 2.04366 R17 2.04156 -0.00000 0.00000 -0.00000 -0.00000 2.04156 R18 2.92169 -0.00000 0.00000 -0.00000 0.00000 2.92169 R19 2.05654 -0.00000 0.00000 -0.00000 -0.00000 2.05654 R20 2.06608 -0.00000 0.00000 -0.00000 -0.00000 2.06608 R21 2.96324 0.00000 0.00000 0.00000 0.00000 2.96324 R22 2.78663 -0.00000 0.00000 -0.00000 -0.00000 2.78663 R23 2.64204 0.00000 -0.00000 0.00000 0.00000 2.64204 R24 2.63674 -0.00000 -0.00000 -0.00000 -0.00000 2.63674 R25 2.62110 0.00000 0.00000 0.00000 0.00000 2.62110 R26 2.04756 0.00000 0.00000 0.00000 0.00000 2.04756 R27 2.64241 0.00000 -0.00000 0.00000 0.00000 2.64241 R28 2.59762 0.00000 0.00000 0.00000 0.00000 2.59762 R29 2.05770 0.00000 0.00000 0.00000 0.00000 2.05770 R30 2.57805 0.00000 0.00000 -0.00000 0.00000 2.57805 R31 2.61849 -0.00000 -0.00000 -0.00000 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1.78666 A4 1.78443 0.00000 -0.00000 -0.00000 -0.00000 1.78443 A5 1.91566 -0.00000 0.00000 -0.00000 -0.00000 1.91566 A6 2.10921 -0.00000 0.00000 -0.00000 -0.00000 2.10921 A7 2.25738 0.00000 -0.00000 0.00000 0.00000 2.25738 A8 1.95915 -0.00000 -0.00000 -0.00000 -0.00000 1.95915 A9 2.01219 0.00000 -0.00000 0.00000 0.00000 2.01219 A10 2.15049 -0.00000 0.00000 -0.00000 -0.00000 2.15049 A11 2.12048 -0.00000 -0.00000 -0.00000 -0.00000 2.12048 A12 1.92582 0.00000 -0.00000 0.00000 0.00000 1.92582 A13 2.21596 0.00000 -0.00000 0.00000 -0.00000 2.21596 A14 2.14141 -0.00000 0.00000 -0.00000 -0.00000 2.14141 A15 1.95987 0.00000 0.00000 0.00000 0.00000 1.95987 A16 1.87668 -0.00000 -0.00000 -0.00000 -0.00000 1.87668 A17 1.91114 0.00000 -0.00000 0.00000 0.00000 1.91114 A18 1.91981 0.00000 -0.00000 0.00000 -0.00000 1.91981 A19 1.88204 -0.00000 0.00000 -0.00000 0.00000 1.88204 A20 1.91428 0.00000 0.00000 -0.00000 0.00000 1.91428 A21 1.83799 -0.00000 0.00000 0.00000 0.00000 1.83799 A22 1.94782 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000033 0.000006 NO RMS Displacement 0.000005 0.000004 NO Predicted change in Energy=-1.093668D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.191393 5.345261 7.724052 2 9 0 -0.334185 7.412754 1.482922 3 9 0 2.978274 10.160499 4.813260 4 8 0 2.743892 5.924567 5.047903 5 1 0 1.795045 5.746335 5.011786 6 7 0 5.128400 6.101750 1.595814 7 7 0 4.904540 8.157276 2.514195 8 7 0 4.749499 7.197752 3.451384 9 7 0 1.894237 7.714412 8.751845 10 7 0 -0.119091 9.172619 15.934206 11 6 0 5.129643 7.449331 1.423553 12 6 0 4.881041 5.982154 2.884902 13 6 0 4.434561 7.540335 4.813177 14 6 0 2.941055 7.315868 5.144026 15 6 0 2.029995 8.099030 4.136305 16 6 0 1.211854 7.396931 3.246133 17 6 0 0.446079 8.101766 2.329270 18 6 0 0.411190 9.499626 2.324499 19 6 0 1.256972 10.161037 3.182821 20 6 0 2.069586 9.491098 4.050006 21 6 0 2.590789 7.835699 6.478790 22 6 0 2.218861 7.113336 7.601233 23 6 0 1.743233 5.493102 9.349809 24 6 0 1.636304 6.832743 9.730860 25 6 0 1.262153 7.312343 11.070412 26 6 0 1.073436 6.430196 12.142086 27 6 0 0.717903 6.904551 13.394167 28 6 0 0.546160 8.280420 13.593689 29 6 0 0.735366 9.171502 12.529174 30 6 0 1.090361 8.686942 11.281267 31 6 0 0.179224 8.773385 14.884754 32 1 0 5.307534 7.924278 0.468390 33 1 0 4.788309 5.063691 3.446133 34 1 0 1.203756 6.314442 3.199560 35 1 0 -0.324386 10.005374 1.700938 36 1 0 2.608456 8.912611 6.610056 37 1 0 1.569906 4.611624 9.951708 38 1 0 1.209140 5.361906 12.009962 39 1 0 0.574131 6.217325 14.220764 40 1 0 0.602336 10.236358 12.686920 41 1 0 1.239042 9.367507 10.450408 42 1 0 4.694093 8.587501 4.956090 43 1 0 5.024915 6.918758 5.491764 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.043065 0.000000 3 F 5.681409 5.441841 0.000000 4 O 2.793318 4.939468 4.248895 0.000000 5 H 2.770259 4.445611 4.574308 0.966117 0.000000 6 N 6.837659 5.618835 5.607891 4.199308 4.786067 7 N 6.512388 5.390925 3.606814 4.009123 4.660425 8 N 5.313315 5.455723 3.710770 2.862225 3.642838 9 N 2.599526 7.608817 4.761400 4.200553 4.227435 10 N 9.348456 14.559636 11.586415 11.715721 11.606145 11 C 7.263381 5.464273 4.844475 4.599199 5.186054 12 C 5.572899 5.586658 4.979725 3.041265 3.755345 13 C 4.280577 5.817887 2.997671 2.350353 3.197643 14 C 3.331939 4.913275 2.864038 1.408486 1.947887 15 C 4.525618 3.619498 2.367943 2.463523 2.521278 16 C 5.022011 2.345080 3.635029 2.785923 2.486385 17 C 6.304610 1.341587 4.101292 4.172661 3.816237 18 C 7.041522 2.370416 3.636014 5.063543 4.819104 19 C 6.684880 3.602013 2.370909 4.861804 4.808766 20 C 5.540885 4.085039 1.362486 3.764389 3.876034 21 C 2.812912 5.804571 2.885971 2.392343 2.674089 22 C 1.772549 6.636371 4.199369 2.865017 2.958640 23 C 1.692865 8.359942 6.624968 4.437778 4.345717 24 C 2.558907 8.499866 6.087498 4.897103 4.845115 25 C 3.991369 9.719996 7.085832 6.355477 6.280390 26 C 4.684650 10.796509 8.441283 7.305719 7.199275 27 C 6.062406 11.968413 9.452113 8.644370 8.530299 28 C 6.765692 12.173682 9.303000 9.132937 9.034952 29 C 6.312633 11.236406 8.095930 8.399178 8.328614 30 C 5.003287 9.983008 6.897152 7.015676 6.960614 31 C 8.190025 13.480505 10.544845 10.557316 10.452244 32 H 8.307002 5.754992 5.413320 5.616319 6.141943 33 H 5.012369 5.967599 5.578774 2.736131 3.446288 34 H 4.731359 2.553115 4.532670 2.437292 1.989103 35 H 8.020205 2.601789 4.540724 6.104874 5.795957 36 H 3.760441 6.098870 2.218663 3.374474 3.638875 37 H 2.426298 9.120977 7.692670 5.210506 5.073567 38 H 4.397059 10.835423 8.828864 7.151386 7.033174 39 H 6.751541 12.826017 10.479965 9.430533 9.301491 40 H 7.146887 11.592212 8.224680 9.029528 8.971652 41 H 4.951611 9.311923 5.952412 6.580689 6.557487 42 H 4.943404 6.223063 2.332115 3.301959 4.059533 43 H 3.935461 6.710797 3.893327 2.527548 3.469440 6 7 8 9 10 6 N 0.000000 7 N 2.262459 0.000000 8 N 2.188132 1.350203 0.000000 9 N 8.016811 6.940197 6.042710 0.000000 10 N 15.574205 14.365392 13.543416 7.600406 0.000000 11 C 1.358547 1.319605 2.078437 8.015110 15.526686 12 C 1.318043 2.206611 1.347547 6.807550 14.334041 13 C 3.591985 2.426276 1.439107 4.690059 12.127547 14 C 4.341471 3.388105 2.479810 3.777700 11.368377 15 C 4.476978 3.301158 2.945696 4.633526 12.040001 16 C 4.443015 3.840545 3.549188 5.556915 12.880670 17 C 5.144137 4.462639 4.538260 6.595201 13.658713 18 C 5.859062 4.693408 5.038791 6.833534 13.623959 19 C 5.829610 4.215076 4.588129 6.116054 12.863450 20 C 5.183346 3.489235 3.577670 5.029379 12.088257 21 C 5.769705 4.601616 3.772558 2.380478 9.926515 22 C 6.749354 5.846421 4.861327 1.338126 8.896353 23 C 8.482585 7.988573 6.836292 2.305337 7.769258 24 C 8.883020 8.032186 7.018335 1.342512 6.858421 25 C 10.304436 9.337545 8.379994 2.436584 5.387481 26 C 11.303737 10.505068 9.467359 3.717077 4.829407 27 C 12.621335 11.724805 10.733064 4.857035 3.506635 28 C 13.026608 11.906546 11.032071 5.057779 2.591640 29 C 12.176226 10.895434 10.120041 4.211212 3.510604 30 C 10.807265 9.575493 8.770066 2.826660 4.832028 31 C 14.430104 13.256656 12.413379 6.455638 1.161778 32 H 2.150530 2.098096 3.120496 8.961599 16.437703 33 H 2.148700 3.233000 2.134420 6.599435 14.032741 34 H 4.245005 4.190652 3.662779 5.767542 13.118319 35 H 6.706878 5.605223 6.057319 7.738610 14.259086 36 H 6.276438 4.755903 4.183541 2.555983 9.718379 37 H 9.203495 8.888646 7.684535 3.342477 7.710101 38 H 11.151791 10.565967 9.442125 4.076637 5.628980 39 H 13.421777 12.631691 11.592001 5.821772 3.485713 40 H 12.672524 11.239034 10.570109 4.849127 3.492401 41 H 10.207649 8.825192 8.125114 2.459089 5.652835 42 H 4.202265 2.488420 2.049052 4.796795 12.001173 43 H 3.982039 3.227125 2.077701 4.589373 11.856867 11 12 13 14 15 11 C 0.000000 12 C 2.085654 0.000000 13 C 3.461354 2.519031 0.000000 14 C 4.318525 3.262818 1.546093 0.000000 15 C 4.170007 3.765055 2.559733 1.568080 0.000000 16 C 4.321298 3.949053 3.586367 2.568795 1.398107 17 C 4.814745 4.946753 4.732123 3.842577 2.402951 18 C 5.222951 5.715438 5.120532 4.372499 2.804432 19 C 5.044398 5.539467 4.429809 3.844145 2.399702 20 C 4.520069 4.644829 3.159274 2.586109 1.395301 21 C 5.670139 4.647248 2.502199 1.474620 2.423028 22 C 6.837345 5.532681 3.586769 2.569134 3.607352 23 C 8.838560 7.202779 5.658218 4.737706 5.835556 24 C 9.032992 7.623579 5.702152 4.793206 5.749566 25 C 10.394139 9.048111 7.019198 6.159608 7.020704 26 C 11.505582 10.019683 8.138948 7.296935 8.233623 27 C 12.769332 11.341392 9.372895 8.554321 9.426366 28 C 13.031165 11.779276 9.631448 8.835309 9.574799 29 C 12.066912 10.971351 8.710991 7.927727 8.559586 30 C 10.724832 9.601254 7.371199 6.555199 7.230424 31 C 14.403601 13.186906 11.002953 10.229069 10.927454 32 H 1.081460 3.129421 4.448221 5.275600 4.922033 33 H 3.146207 1.080349 2.850914 3.371571 4.159077 34 H 4.455869 3.705651 3.813748 2.793208 2.178283 35 H 6.029655 6.684650 6.197582 5.454485 3.886936 36 H 5.949570 5.256329 2.906299 2.193046 2.667578 37 H 9.667148 7.923491 6.571765 5.683906 6.796513 38 H 11.480407 9.855672 8.181846 7.345650 8.376164 39 H 13.639617 12.128749 10.254559 9.444379 10.361306 40 H 12.455018 11.510218 9.162440 8.419864 8.928571 41 H 10.015003 9.053268 6.732628 5.938329 6.488646 42 H 3.736837 3.333557 1.088274 2.173825 2.829854 43 H 4.104000 2.773744 1.093324 2.149672 3.492830 16 17 18 19 20 16 C 0.000000 17 C 1.387027 0.000000 18 C 2.431419 1.398303 0.000000 19 C 2.765199 2.372065 1.374601 0.000000 20 C 2.401551 2.743528 2.393266 1.364247 0.000000 21 C 3.541757 4.678578 4.977693 4.248491 2.985128 22 C 4.478993 5.649190 6.066792 5.453080 4.276359 23 C 6.415745 7.601034 8.196435 7.749697 6.646682 24 C 6.523047 7.603328 7.966639 7.355151 6.287025 25 C 7.824897 8.814575 9.055348 8.386249 7.394932 26 C 8.949397 9.973921 10.307521 9.706766 8.708800 27 C 10.171972 11.132797 11.373919 10.731584 9.789311 28 C 10.406518 11.266281 11.335754 10.603215 9.740044 29 C 9.463139 10.259926 10.215094 9.413054 8.589446 30 C 8.138935 8.994209 9.019170 8.233198 7.341436 31 C 11.765137 12.576267 12.583371 11.833105 11.021812 32 H 4.976801 5.208466 5.468185 5.364539 5.076141 33 H 4.274931 5.415925 6.332042 6.206658 5.230492 34 H 1.083521 2.127441 3.396953 3.846999 3.400597 35 H 3.398770 2.147589 1.088890 2.172764 3.393185 36 H 3.945093 4.863998 4.851655 3.889861 2.679344 37 H 7.269860 8.458466 9.132880 8.758524 7.673919 38 H 8.997001 10.089841 10.562463 10.047505 9.008412 39 H 11.056251 12.040563 12.341846 11.741181 10.788804 40 H 9.877363 10.576475 10.390335 9.526916 8.792299 41 H 7.468968 8.257347 8.169038 7.310803 6.455248 42 H 4.058004 5.018142 5.108865 4.175440 2.919848 43 H 4.450948 5.689167 6.162702 5.480966 4.174873 21 22 23 24 25 21 C 0.000000 22 C 1.385647 0.000000 23 C 3.801166 2.430822 0.000000 24 C 3.534533 2.225627 1.396879 0.000000 25 C 4.808552 3.604177 2.549813 1.471191 0.000000 26 C 6.029157 4.732655 3.020527 2.508561 1.400816 27 C 7.224762 5.987867 4.404579 3.777358 2.421227 28 C 7.416204 6.330051 5.216574 4.266806 2.795845 29 C 6.467930 5.542690 4.965358 3.756600 2.421149 30 C 5.102910 4.158413 3.789114 2.477876 1.401248 31 C 8.795177 7.743743 6.621329 5.696648 4.225705 32 H 6.596473 7.815048 9.873928 10.023109 11.364085 33 H 4.659413 5.297920 6.656596 7.249998 8.695966 34 H 3.871877 4.587308 6.228258 6.566095 7.934073 35 H 6.002799 7.045954 9.118161 8.853786 9.877072 36 H 1.085026 2.090839 4.466307 3.874319 4.926273 37 H 4.847476 3.493485 1.081355 2.233059 2.939403 38 H 6.214698 4.850148 2.716409 2.745931 2.165587 39 H 8.162366 6.879402 5.061374 4.654696 3.405460 40 H 6.946797 6.183092 5.910705 4.625146 3.405631 41 H 4.466252 3.762862 4.059130 2.664694 2.146774 42 H 2.703278 3.911102 6.130877 5.935291 7.126653 43 H 2.782080 3.515916 5.261791 5.427709 6.740519 26 27 28 29 30 26 C 0.000000 27 C 1.385324 0.000000 28 C 2.410083 1.400829 0.000000 29 C 2.789065 2.426435 1.401078 0.000000 30 C 2.415409 2.789263 2.410127 1.384952 0.000000 31 C 3.716500 2.450422 1.429862 2.452865 3.717897 32 H 12.507400 13.754282 13.966782 12.958503 11.631187 33 H 9.554434 10.905060 11.459322 10.761138 9.391064 34 H 8.944225 10.223223 10.598840 9.768515 8.423515 35 H 11.124449 12.142202 12.048686 10.911879 9.773560 36 H 6.254761 7.323296 7.309163 6.213811 4.916885 37 H 2.889886 4.223025 5.269928 5.303986 4.313456 38 H 1.084950 2.130045 3.386068 3.873895 3.406019 39 H 2.148377 1.084533 2.156470 3.408025 3.873776 40 H 3.873712 3.408005 2.156636 1.084665 2.148189 41 H 3.393670 3.873430 3.397361 2.147877 1.084252 42 H 8.330767 9.478584 9.586854 8.565290 7.280429 43 H 7.751108 8.999919 9.357060 8.544017 7.219802 31 32 33 34 35 31 C 0.000000 32 H 15.324885 0.000000 33 H 12.878181 4.161671 0.000000 34 H 11.984983 5.185736 3.804497 0.000000 35 H 13.250827 6.129328 7.321584 4.266622 0.000000 36 H 8.625032 6.780994 5.438414 4.511668 5.821953 37 H 6.602211 10.718062 7.272206 6.973174 10.037733 38 H 4.578575 12.512812 9.286471 8.861745 11.410060 39 H 2.670257 14.643995 11.626816 11.039602 13.111167 40 H 2.673909 13.295754 11.387317 10.283634 11.027419 41 H 4.597784 10.875487 8.954328 7.867480 8.910915 42 H 10.908574 4.577731 3.834851 4.520470 6.147480 43 H 10.730733 5.130811 2.771617 4.496738 7.246557 36 37 38 39 40 36 H 0.000000 37 H 5.544702 0.000000 38 H 6.612456 2.220244 0.000000 39 H 8.326219 4.668478 2.454104 0.000000 40 H 6.534914 6.328918 4.958504 4.301871 0.000000 41 H 4.102503 4.793391 4.298597 4.957957 2.482394 42 H 2.681638 7.108048 8.503321 10.412782 8.900952 43 H 3.326455 6.095167 7.711733 9.823286 9.073916 41 42 43 41 H 0.000000 42 H 6.537073 0.000000 43 H 6.702042 1.783562 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): 0.3177098 0.0584339 0.0553671 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 2805.3614450234 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 : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.92D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-102033.chk" B after Tr= -0.000008 0.000004 -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= 36834048. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 2799. Iteration 1 A*A^-1 deviation from orthogonality is 2.31D-15 for 2296 2118. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2799. Iteration 1 A^-1*A deviation from orthogonality is 2.55D-15 for 3188 1146. Error on total polarization charges = 0.00580 SCF Done: E(RPBE1PBE) = -1753.08832305 A.U. after 5 cycles NFock= 5 Conv=0.10D-08 -V/T= 2.0069 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 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 0.000000448 0.000000007 0.000000052 2 9 -0.000000702 -0.000000406 0.000000347 3 9 -0.000000632 0.000000115 -0.000000108 4 8 0.000000015 0.000000086 -0.000000068 5 1 -0.000000031 -0.000000086 0.000000076 6 7 -0.000000425 0.000000367 -0.000000362 7 7 -0.000000746 0.000000345 -0.000000408 8 7 -0.000000339 0.000000297 -0.000000345 9 7 0.000000249 -0.000000011 -0.000000007 10 7 0.000001013 -0.000000230 0.000000279 11 6 -0.000000740 0.000000397 -0.000000407 12 6 -0.000000451 0.000000348 -0.000000375 13 6 -0.000000292 0.000000261 -0.000000278 14 6 -0.000000138 0.000000143 -0.000000142 15 6 -0.000000452 -0.000000129 0.000000053 16 6 -0.000000481 -0.000000160 0.000000116 17 6 -0.000000689 -0.000000300 0.000000230 18 6 -0.000000882 -0.000000274 0.000000258 19 6 -0.000000899 -0.000000202 0.000000068 20 6 -0.000000695 -0.000000033 -0.000000078 21 6 -0.000000104 0.000000048 -0.000000117 22 6 0.000000126 0.000000027 0.000000053 23 6 0.000000624 -0.000000040 0.000000049 24 6 0.000000498 -0.000000062 0.000000117 25 6 0.000000606 -0.000000070 0.000000128 26 6 0.000000881 -0.000000104 0.000000141 27 6 0.000000977 -0.000000142 0.000000213 28 6 0.000000824 -0.000000174 0.000000193 29 6 0.000000549 -0.000000125 0.000000171 30 6 0.000000454 -0.000000127 0.000000115 31 6 0.000000900 -0.000000174 0.000000325 32 1 -0.000000921 0.000000379 -0.000000441 33 1 -0.000000120 0.000000337 -0.000000323 34 1 -0.000000331 -0.000000171 0.000000155 35 1 -0.000001061 -0.000000424 0.000000322 36 1 -0.000000227 0.000000068 -0.000000075 37 1 0.000000840 -0.000000059 0.000000117 38 1 0.000001009 -0.000000084 0.000000155 39 1 0.000001188 -0.000000149 0.000000240 40 1 0.000000414 -0.000000150 0.000000191 41 1 0.000000236 -0.000000089 0.000000104 42 1 -0.000000420 0.000000345 -0.000000364 43 1 -0.000000074 0.000000400 -0.000000373 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001188 RMS 0.000000411 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000060 RMS 0.000000017 Search for a local minimum. Step number 32 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 32 DE= -4.55D-13 DEPred=-1.09D-12 R= 4.16D-01 Trust test= 4.16D-01 RLast= 1.85D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00072 0.00314 0.00410 0.00507 0.00933 Eigenvalues --- 0.01235 0.01494 0.01545 0.01712 0.01796 Eigenvalues --- 0.01825 0.01872 0.01950 0.02031 0.02069 Eigenvalues --- 0.02073 0.02075 0.02137 0.02143 0.02170 Eigenvalues --- 0.02179 0.02183 0.02209 0.02216 0.02220 Eigenvalues --- 0.02297 0.02302 0.02373 0.02489 0.02511 Eigenvalues --- 0.02533 0.03257 0.03913 0.04745 0.04861 Eigenvalues --- 0.05529 0.06186 0.06455 0.07247 0.07392 Eigenvalues --- 0.07949 0.08262 0.09471 0.12615 0.12850 Eigenvalues --- 0.15606 0.15677 0.15821 0.15953 0.15978 Eigenvalues --- 0.15987 0.16002 0.16006 0.16011 0.16140 Eigenvalues --- 0.16253 0.16483 0.19079 0.20865 0.22039 Eigenvalues --- 0.22521 0.22935 0.23300 0.23578 0.23738 Eigenvalues --- 0.23906 0.24288 0.24431 0.24850 0.24911 Eigenvalues --- 0.25078 0.25082 0.25238 0.25871 0.26163 Eigenvalues --- 0.27313 0.28257 0.32074 0.33395 0.34241 Eigenvalues --- 0.34345 0.34714 0.34955 0.35231 0.35316 Eigenvalues --- 0.35367 0.35380 0.35459 0.35543 0.35732 Eigenvalues --- 0.35825 0.35918 0.36323 0.36736 0.39545 Eigenvalues --- 0.40213 0.40633 0.40980 0.41829 0.42471 Eigenvalues --- 0.43342 0.43821 0.44697 0.45506 0.45851 Eigenvalues --- 0.46356 0.46668 0.46791 0.47251 0.49098 Eigenvalues --- 0.49364 0.51172 0.51710 0.52407 0.52491 Eigenvalues --- 0.53836 0.54169 0.54496 0.55731 0.56979 Eigenvalues --- 0.60260 0.66201 1.26816 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 32 31 30 29 28 27 26 25 24 23 RFO step: Lambda=-5.49342582D-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= 7.24332808D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003248 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 3.34963 0.00000 0.00000 -0.00000 -0.00000 3.34963 R2 3.19905 -0.00000 0.00000 -0.00000 -0.00000 3.19905 R3 2.53523 -0.00000 0.00000 -0.00000 -0.00000 2.53523 R4 2.57473 0.00000 0.00000 -0.00000 -0.00000 2.57473 R5 1.82570 0.00000 0.00000 0.00000 0.00000 1.82570 R6 2.66165 -0.00000 0.00000 0.00000 0.00000 2.66165 R7 2.56728 0.00000 0.00000 0.00000 0.00000 2.56728 R8 2.49074 0.00000 0.00000 0.00000 0.00000 2.49074 R9 2.55151 0.00000 0.00000 0.00000 0.00000 2.55151 R10 2.49369 -0.00000 0.00000 -0.00000 -0.00000 2.49369 R11 2.54650 -0.00000 0.00000 -0.00000 -0.00000 2.54650 R12 2.71952 0.00000 0.00000 0.00000 0.00000 2.71952 R13 2.52869 -0.00000 0.00000 -0.00000 -0.00000 2.52869 R14 2.53698 0.00000 0.00000 0.00000 0.00000 2.53698 R15 2.19544 -0.00000 0.00000 -0.00000 -0.00000 2.19544 R16 2.04366 0.00000 0.00000 0.00000 0.00000 2.04366 R17 2.04156 0.00000 0.00000 0.00000 0.00000 2.04156 R18 2.92169 -0.00000 0.00000 -0.00000 -0.00000 2.92169 R19 2.05654 0.00000 0.00000 -0.00000 -0.00000 2.05654 R20 2.06608 0.00000 0.00000 0.00000 0.00000 2.06608 R21 2.96324 -0.00000 0.00000 -0.00000 -0.00000 2.96324 R22 2.78663 0.00000 0.00000 -0.00000 -0.00000 2.78663 R23 2.64204 -0.00000 0.00000 0.00000 0.00000 2.64204 R24 2.63674 0.00000 0.00000 0.00000 0.00000 2.63674 R25 2.62110 -0.00000 0.00000 -0.00000 -0.00000 2.62110 R26 2.04756 -0.00000 0.00000 0.00000 0.00000 2.04756 R27 2.64241 -0.00000 0.00000 0.00000 0.00000 2.64241 R28 2.59762 -0.00000 0.00000 -0.00000 -0.00000 2.59762 R29 2.05770 -0.00000 0.00000 -0.00000 -0.00000 2.05770 R30 2.57805 -0.00000 0.00000 -0.00000 -0.00000 2.57805 R31 2.61849 0.00000 0.00000 0.00000 0.00000 2.61849 R32 2.05040 0.00000 0.00000 0.00000 0.00000 2.05040 R33 2.63972 0.00000 0.00000 0.00000 0.00000 2.63972 R34 2.04346 0.00000 0.00000 0.00000 0.00000 2.04346 R35 2.78015 0.00000 0.00000 0.00000 0.00000 2.78015 R36 2.64716 0.00000 0.00000 0.00000 0.00000 2.64716 R37 2.64797 -0.00000 0.00000 0.00000 0.00000 2.64797 R38 2.61788 0.00000 0.00000 -0.00000 -0.00000 2.61788 R39 2.05026 0.00000 0.00000 -0.00000 -0.00000 2.05026 R40 2.64718 0.00000 0.00000 0.00000 0.00000 2.64718 R41 2.04947 0.00000 0.00000 0.00000 0.00000 2.04947 R42 2.64765 0.00000 0.00000 0.00000 0.00000 2.64765 R43 2.70205 0.00000 0.00000 0.00000 0.00000 2.70205 R44 2.61718 0.00000 0.00000 0.00000 0.00000 2.61718 R45 2.04972 0.00000 0.00000 0.00000 0.00000 2.04972 R46 2.04894 0.00000 0.00000 -0.00000 -0.00000 2.04894 A1 1.55433 0.00000 0.00000 0.00000 0.00000 1.55433 A2 1.89892 0.00000 0.00000 0.00000 0.00000 1.89892 A3 1.78666 0.00000 0.00000 0.00000 0.00000 1.78666 A4 1.78443 0.00000 0.00000 -0.00000 -0.00000 1.78443 A5 1.91566 0.00000 0.00000 0.00000 0.00000 1.91566 A6 2.10921 -0.00000 0.00000 -0.00000 -0.00000 2.10921 A7 2.25738 0.00000 0.00000 0.00000 0.00000 2.25738 A8 1.95915 0.00000 0.00000 0.00000 0.00000 1.95915 A9 2.01219 -0.00000 0.00000 -0.00000 -0.00000 2.01219 A10 2.15049 0.00000 0.00000 -0.00000 -0.00000 2.15049 A11 2.12048 0.00000 0.00000 0.00000 0.00000 2.12049 A12 1.92582 -0.00000 0.00000 -0.00000 -0.00000 1.92582 A13 2.21596 0.00000 0.00000 0.00000 0.00000 2.21596 A14 2.14141 -0.00000 0.00000 -0.00000 -0.00000 2.14141 A15 1.95987 -0.00000 0.00000 -0.00000 -0.00000 1.95987 A16 1.87668 -0.00000 0.00000 -0.00000 -0.00000 1.87668 A17 1.91114 0.00000 0.00000 0.00000 0.00000 1.91114 A18 1.91981 -0.00000 0.00000 0.00000 0.00000 1.91981 A19 1.88204 0.00000 0.00000 0.00000 0.00000 1.88204 A20 1.91428 -0.00000 0.00000 -0.00000 -0.00000 1.91428 A21 1.83799 -0.00000 0.00000 0.00000 0.00000 1.83799 A22 1.94782 -0.00000 0.00000 -0.00000 -0.00000 1.94782 A23 1.95707 0.00000 0.00000 0.00000 0.00000 1.95707 A24 1.92966 0.00000 0.00000 0.00000 0.00000 1.92966 A25 1.95192 0.00000 0.00000 0.00000 0.00000 1.95192 A26 1.84173 -0.00000 0.00000 -0.00000 -0.00000 1.84173 A27 2.09250 -0.00000 0.00000 0.00000 0.00000 2.09250 A28 2.11946 0.00000 0.00000 -0.00000 -0.00000 2.11946 A29 2.06944 -0.00000 0.00000 -0.00000 -0.00000 2.06944 A30 2.08147 0.00000 0.00000 0.00000 0.00000 2.08147 A31 2.13346 -0.00000 0.00000 0.00000 0.00000 2.13346 A32 2.06592 0.00000 0.00000 -0.00000 -0.00000 2.06592 A33 2.06818 -0.00000 0.00000 -0.00000 -0.00000 2.06818 A34 2.09065 -0.00000 0.00000 0.00000 0.00000 2.09065 A35 2.12237 0.00000 0.00000 -0.00000 -0.00000 2.12237 A36 2.05277 0.00000 0.00000 0.00000 0.00000 2.05277 A37 2.07501 -0.00000 0.00000 -0.00000 -0.00000 2.07501 A38 2.15285 0.00000 0.00000 0.00000 0.00000 2.15285 A39 2.12601 0.00000 0.00000 -0.00000 -0.00000 2.12601 A40 2.06513 -0.00000 0.00000 -0.00000 -0.00000 2.06513 A41 2.10840 -0.00000 0.00000 0.00000 0.00000 2.10840 A42 2.10871 0.00000 0.00000 0.00000 0.00000 2.10871 A43 2.23091 0.00000 0.00000 0.00000 0.00000 2.23091 A44 2.04375 -0.00000 0.00000 -0.00000 -0.00000 2.04375 A45 2.00842 -0.00000 0.00000 -0.00000 -0.00000 2.00842 A46 1.96570 -0.00000 0.00000 -0.00000 -0.00000 1.96570 A47 2.18988 0.00000 0.00000 0.00000 0.00000 2.18988 A48 2.12643 -0.00000 0.00000 0.00000 0.00000 2.12643 A49 1.94549 -0.00000 0.00000 0.00000 0.00000 1.94550 A50 2.10110 0.00000 0.00000 -0.00000 -0.00000 2.10110 A51 2.23655 0.00000 0.00000 0.00000 0.00000 2.23655 A52 2.00004 -0.00000 0.00000 -0.00000 -0.00000 2.00004 A53 2.09296 -0.00000 0.00000 -0.00000 -0.00000 2.09296 A54 2.19012 0.00000 0.00000 0.00000 0.00000 2.19012 A55 2.12416 0.00000 0.00000 0.00000 0.00000 2.12416 A56 2.08058 -0.00000 0.00000 -0.00000 -0.00000 2.08058 A57 2.07845 0.00000 0.00000 -0.00000 -0.00000 2.07845 A58 2.10644 0.00000 0.00000 0.00000 0.00000 2.10644 A59 2.10604 0.00000 0.00000 0.00000 0.00000 2.10604 A60 2.07068 -0.00000 0.00000 -0.00000 -0.00000 2.07068 A61 2.09037 -0.00000 0.00000 0.00000 0.00000 2.09037 A62 2.10123 0.00000 0.00000 -0.00000 -0.00000 2.10123 A63 2.09158 -0.00000 0.00000 0.00000 0.00000 2.09158 A64 2.09427 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3.13743 0.00000 0.00000 0.00000 0.00000 3.13743 D10 -0.00579 -0.00000 0.00000 -0.00000 -0.00000 -0.00579 D11 3.13507 0.00000 0.00000 0.00000 0.00000 3.13507 D12 -0.00475 -0.00000 0.00000 -0.00000 -0.00000 -0.00476 D13 -3.10412 -0.00000 0.00000 -0.00000 -0.00000 -3.10413 D14 0.00114 0.00000 0.00000 0.00000 0.00000 0.00114 D15 -3.13354 0.00000 0.00000 0.00000 0.00000 -3.13354 D16 0.00701 0.00000 0.00000 0.00000 0.00000 0.00701 D17 -3.13388 0.00000 0.00000 0.00000 0.00000 -3.13388 D18 3.10173 0.00000 0.00000 0.00000 0.00000 3.10174 D19 -0.03916 -0.00000 0.00000 -0.00000 -0.00000 -0.03916 D20 1.78405 -0.00000 0.00000 -0.00000 -0.00000 1.78405 D21 -0.33015 0.00000 0.00000 -0.00000 -0.00000 -0.33015 D22 -2.40901 0.00000 0.00000 -0.00000 -0.00000 -2.40901 D23 -1.30616 -0.00000 0.00000 0.00000 0.00000 -1.30616 D24 2.86283 0.00000 0.00000 0.00000 0.00000 2.86283 D25 0.78397 0.00000 0.00000 0.00000 0.00000 0.78397 D26 0.00993 -0.00000 0.00000 -0.00000 -0.00000 0.00993 D27 -3.08225 -0.00000 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0.09719 D46 -3.02818 -0.00000 0.00000 -0.00000 -0.00000 -3.02818 D47 -1.96294 -0.00000 0.00000 -0.00001 -0.00001 -1.96294 D48 1.19488 -0.00000 0.00000 -0.00000 -0.00000 1.19487 D49 2.22124 -0.00000 0.00000 -0.00001 -0.00001 2.22123 D50 -0.90413 -0.00000 0.00000 -0.00000 -0.00000 -0.90413 D51 -3.10297 -0.00000 0.00000 -0.00000 -0.00000 -3.10297 D52 -0.03607 -0.00000 0.00000 -0.00000 -0.00000 -0.03607 D53 -0.02470 -0.00000 0.00000 -0.00000 -0.00000 -0.02470 D54 3.04220 0.00000 0.00000 -0.00000 -0.00000 3.04220 D55 0.06360 -0.00000 0.00000 0.00000 0.00000 0.06360 D56 -3.12434 0.00000 0.00000 0.00000 0.00000 -3.12434 D57 -3.01365 -0.00000 0.00000 0.00000 0.00000 -3.01365 D58 0.08159 0.00000 0.00000 0.00000 0.00000 0.08159 D59 -3.14080 -0.00000 0.00000 -0.00000 -0.00000 -3.14080 D60 -0.06691 -0.00000 0.00000 -0.00000 -0.00000 -0.06692 D61 0.07259 -0.00000 0.00000 -0.00000 -0.00000 0.07259 D62 -3.13671 -0.00000 0.00000 -0.00000 -0.00000 -3.13671 D63 -3.10948 0.00000 0.00000 0.00000 0.00000 -3.10948 D64 0.10618 0.00000 0.00000 0.00000 0.00000 0.10618 D65 0.10067 0.00000 0.00000 0.00000 0.00000 0.10068 D66 -2.96685 0.00000 0.00000 0.00000 0.00000 -2.96685 D67 -0.04310 -0.00000 0.00000 -0.00000 -0.00000 -0.04310 D68 3.02085 -0.00000 0.00000 -0.00000 -0.00000 3.02085 D69 3.04658 0.00000 0.00000 0.00000 0.00000 3.04658 D70 -0.04751 -0.00000 0.00000 -0.00000 -0.00000 -0.04751 D71 0.08375 -0.00000 0.00000 0.00000 0.00000 0.08376 D72 -3.11385 -0.00000 0.00000 0.00000 0.00000 -3.11384 D73 -3.07378 -0.00000 0.00000 -0.00000 -0.00000 -3.07378 D74 0.01180 -0.00000 0.00000 0.00000 0.00000 0.01180 D75 0.00832 0.00000 0.00000 -0.00000 -0.00000 0.00832 D76 3.13808 0.00000 0.00000 0.00000 0.00000 3.13808 D77 -3.12334 0.00000 0.00000 -0.00001 -0.00001 -3.12334 D78 0.00642 -0.00000 0.00000 -0.00000 -0.00000 0.00641 D79 -3.06492 -0.00000 0.00000 -0.00005 -0.00005 -3.06497 D80 0.07618 -0.00000 0.00000 -0.00005 -0.00005 0.07613 D81 0.08909 -0.00000 0.00000 -0.00005 -0.00005 0.08904 D82 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0.00000 -0.00000 -0.00000 -3.14085 D101 -3.14129 0.00000 0.00000 0.00000 0.00000 -3.14129 D102 -0.00045 0.00000 0.00000 0.00000 0.00000 -0.00045 D103 0.00063 -0.00000 0.00000 -0.00000 -0.00000 0.00063 D104 3.14129 -0.00000 0.00000 -0.00000 -0.00000 3.14129 D105 -3.14019 -0.00000 0.00000 -0.00000 -0.00000 -3.14020 D106 0.00046 0.00000 0.00000 -0.00000 -0.00000 0.00046 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000199 0.000006 NO RMS Displacement 0.000032 0.000004 NO Predicted change in Energy=-4.481021D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.191408 5.345260 7.724055 2 9 0 -0.334193 7.412728 1.482937 3 9 0 2.978263 10.160498 4.813256 4 8 0 2.743909 5.924565 5.047906 5 1 0 1.795063 5.746326 5.011790 6 7 0 5.128404 6.101768 1.595807 7 7 0 4.904533 8.157291 2.514190 8 7 0 4.749502 7.197765 3.451379 9 7 0 1.894242 7.714410 8.751845 10 7 0 -0.119097 9.172626 15.934201 11 6 0 5.129638 7.449349 1.423547 12 6 0 4.881049 5.982168 2.884895 13 6 0 4.434566 7.540344 4.813173 14 6 0 2.941063 7.315868 5.144027 15 6 0 2.029994 8.099022 4.136309 16 6 0 1.211854 7.396917 3.246141 17 6 0 0.446071 8.101746 2.329280 18 6 0 0.411172 9.499606 2.324509 19 6 0 1.256954 10.161023 3.182825 20 6 0 2.069576 9.491090 4.050007 21 6 0 2.590796 7.835698 6.478791 22 6 0 2.218870 7.113335 7.601235 23 6 0 1.743243 5.493101 9.349811 24 6 0 1.636308 6.832742 9.730860 25 6 0 1.262153 7.312343 11.070411 26 6 0 1.073379 6.430193 12.142073 27 6 0 0.717844 6.904549 13.394152 28 6 0 0.546157 8.280424 13.593686 29 6 0 0.735419 9.171509 12.529184 30 6 0 1.090416 8.686947 11.281278 31 6 0 0.179219 8.773391 14.884750 32 1 0 5.307523 7.924298 0.468384 33 1 0 4.788324 5.063704 3.446125 34 1 0 1.203762 6.314428 3.199569 35 1 0 -0.324412 10.005348 1.700952 36 1 0 2.608459 8.912610 6.610056 37 1 0 1.569921 4.611623 9.951711 38 1 0 1.209035 5.361898 12.009939 39 1 0 0.574026 6.217321 14.220739 40 1 0 0.602433 10.236369 12.686939 41 1 0 1.239139 9.367515 10.450428 42 1 0 4.694093 8.587512 4.956086 43 1 0 5.024927 6.918770 5.491757 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.043057 0.000000 3 F 5.681409 5.441841 0.000000 4 O 2.793319 4.939468 4.248895 0.000000 5 H 2.770257 4.445609 4.574308 0.966117 0.000000 6 N 6.837666 5.618836 5.607885 4.199310 4.786068 7 N 6.512392 5.390928 3.606807 4.009124 4.660424 8 N 5.313321 5.455724 3.710766 2.862226 3.642837 9 N 2.599526 7.608808 4.761400 4.200553 4.227434 10 N 9.348458 14.559621 11.586412 11.715721 11.606145 11 C 7.263387 5.464276 4.844468 4.599201 5.186055 12 C 5.572907 5.586657 4.979720 3.041266 3.755344 13 C 4.280582 5.817888 2.997670 2.350353 3.197643 14 C 3.331940 4.913275 2.864038 1.408486 1.947887 15 C 4.525614 3.619498 2.367943 2.463523 2.521277 16 C 5.022005 2.345080 3.635029 2.785923 2.486383 17 C 6.304603 1.341587 4.101292 4.172661 3.816235 18 C 7.041515 2.370416 3.636014 5.063543 4.819102 19 C 6.684875 3.602013 2.370909 4.861804 4.808765 20 C 5.540882 4.085039 1.362486 3.764389 3.876034 21 C 2.812913 5.804569 2.885971 2.392343 2.674090 22 C 1.772548 6.636365 4.199370 2.865018 2.958639 23 C 1.692865 8.359929 6.624968 4.437779 4.345714 24 C 2.558907 8.499853 6.087498 4.897104 4.845113 25 C 3.991369 9.719982 7.085831 6.355478 6.280389 26 C 4.684650 10.796472 8.441286 7.305719 7.199266 27 C 6.062407 11.968378 9.452115 8.644370 8.530291 28 C 6.765693 12.173667 9.302998 9.132938 9.034952 29 C 6.312634 11.236412 8.095924 8.399179 8.328621 30 C 5.003288 9.983018 6.897146 7.015677 6.960622 31 C 8.190027 13.480490 10.544843 10.557317 10.452244 32 H 8.307007 5.754996 5.413312 5.616321 6.141944 33 H 5.012378 5.967596 5.578770 2.736132 3.446287 34 H 4.731353 2.553115 4.532670 2.437292 1.989101 35 H 8.020196 2.601789 4.540724 6.104874 5.795955 36 H 3.760441 6.098869 2.218664 3.374474 3.638876 37 H 2.426298 9.120964 7.692670 5.210506 5.073565 38 H 4.397059 10.835369 8.828872 7.151387 7.033157 39 H 6.751542 12.825969 10.479968 9.430534 9.301479 40 H 7.146888 11.592234 8.224670 9.029529 8.971664 41 H 4.951612 9.311953 5.952402 6.580690 6.557503 42 H 4.943408 6.223065 2.332114 3.301959 4.059533 43 H 3.935469 6.710798 3.893327 2.527547 3.469440 6 7 8 9 10 6 N 0.000000 7 N 2.262459 0.000000 8 N 2.188132 1.350203 0.000000 9 N 8.016814 6.940197 6.042713 0.000000 10 N 15.574209 14.365391 13.543418 7.600405 0.000000 11 C 1.358547 1.319605 2.078437 8.015111 15.526686 12 C 1.318043 2.206611 1.347547 6.807554 14.334046 13 C 3.591985 2.426276 1.439107 4.690062 12.127549 14 C 4.341471 3.388104 2.479810 3.777701 11.368376 15 C 4.476977 3.301157 2.945695 4.633522 12.039995 16 C 4.443015 3.840547 3.549188 5.556908 12.880661 17 C 5.144137 4.462641 4.538261 6.595193 13.658700 18 C 5.859060 4.693408 5.038791 6.833525 13.623943 19 C 5.829606 4.215074 4.588128 6.116047 12.863437 20 C 5.183342 3.489231 3.577667 5.029375 12.088249 21 C 5.769705 4.601614 3.772558 2.380478 9.926514 22 C 6.749357 5.846422 4.861330 1.338126 8.896353 23 C 8.482593 7.988577 6.836298 2.305337 7.769260 24 C 8.883027 8.032188 7.018341 1.342512 6.858421 25 C 10.304442 9.337546 8.379999 2.436584 5.387482 26 C 11.303753 10.505081 9.467376 3.717079 4.829407 27 C 12.621349 11.724815 10.733079 4.857036 3.506635 28 C 13.026613 11.906546 11.032074 5.057779 2.591640 29 C 12.176221 10.895423 10.120033 4.211210 3.510604 30 C 10.807260 9.575482 8.770057 2.826658 4.832028 31 C 14.430108 13.256655 12.413382 6.455638 1.161778 32 H 2.150530 2.098097 3.120496 8.961600 16.437701 33 H 2.148700 3.233000 2.134420 6.599441 14.032750 34 H 4.245009 4.190655 3.662781 5.767537 13.118311 35 H 6.706877 5.605224 6.057320 7.738599 14.259066 36 H 6.276436 4.755899 4.183539 2.555983 9.718377 37 H 9.203504 8.888651 7.684542 3.342477 7.710105 38 H 11.151817 10.565991 9.442153 4.076640 5.628980 39 H 13.421797 12.631708 11.592023 5.821774 3.485713 40 H 12.672512 11.239014 10.570093 4.849124 3.492401 41 H 10.207635 8.825170 8.125094 2.459085 5.652835 42 H 4.202265 2.488419 2.049052 4.796797 12.001173 43 H 3.982039 3.227125 2.077701 4.589380 11.856875 11 12 13 14 15 11 C 0.000000 12 C 2.085654 0.000000 13 C 3.461354 2.519031 0.000000 14 C 4.318524 3.262818 1.546093 0.000000 15 C 4.170006 3.765053 2.559733 1.568080 0.000000 16 C 4.321300 3.949051 3.586368 2.568795 1.398107 17 C 4.814746 4.946752 4.732124 3.842577 2.402951 18 C 5.222950 5.715435 5.120533 4.372499 2.804432 19 C 5.044395 5.539464 4.429810 3.844145 2.399702 20 C 4.520064 4.644825 3.159274 2.586109 1.395302 21 C 5.670139 4.647248 2.502199 1.474620 2.423027 22 C 6.837346 5.532684 3.586772 2.569134 3.607349 23 C 8.838566 7.202788 5.658224 4.737707 5.835551 24 C 9.032996 7.623586 5.702157 4.793207 5.749562 25 C 10.394142 9.048118 7.019203 6.159608 7.020699 26 C 11.505595 10.019702 8.138967 7.296938 8.233611 27 C 12.769343 11.341409 9.372911 8.554323 9.426355 28 C 13.031166 11.779282 9.631451 8.835309 9.574793 29 C 12.066904 10.971347 8.710982 7.927724 8.559585 30 C 10.724823 9.601249 7.371189 6.555197 7.230425 31 C 14.403601 13.186912 11.002956 10.229068 10.927448 32 H 1.081460 3.129421 4.448221 5.275600 4.922032 33 H 3.146207 1.080349 2.850914 3.371570 4.159074 34 H 4.455873 3.705652 3.813749 2.793209 2.178283 35 H 6.029655 6.684648 6.197583 5.454484 3.886936 36 H 5.949568 5.256328 2.906298 2.193046 2.667578 37 H 9.667154 7.923500 6.571771 5.683907 6.796508 38 H 11.480430 9.855701 8.181877 7.345656 8.376149 39 H 13.639634 12.128772 10.254582 9.444383 10.361292 40 H 12.455002 11.510206 9.162422 8.419859 8.928575 41 H 10.014985 9.053252 6.732604 5.938324 6.488654 42 H 3.736837 3.333557 1.088274 2.173824 2.829855 43 H 4.104000 2.773744 1.093324 2.149672 3.492830 16 17 18 19 20 16 C 0.000000 17 C 1.387027 0.000000 18 C 2.431419 1.398303 0.000000 19 C 2.765199 2.372065 1.374601 0.000000 20 C 2.401551 2.743528 2.393265 1.364247 0.000000 21 C 3.541756 4.678575 4.977691 4.248489 2.985127 22 C 4.478989 5.649184 6.066786 5.453075 4.276356 23 C 6.415736 7.601022 8.196424 7.749689 6.646678 24 C 6.523039 7.603317 7.966628 7.355143 6.287020 25 C 7.824888 8.814563 9.055334 8.386239 7.394926 26 C 8.949376 9.973891 10.307491 9.706745 8.708790 27 C 10.171951 11.132769 11.373890 10.731563 9.789301 28 C 10.406509 11.266268 11.335739 10.603203 9.740037 29 C 9.463142 10.259930 10.215095 9.413052 8.589444 30 C 8.138940 8.994215 9.019174 8.233199 7.341436 31 C 11.765128 12.576253 12.583356 11.833092 11.021805 32 H 4.976804 5.208468 5.468185 5.364535 5.076136 33 H 4.274929 5.415922 6.332038 6.206655 5.230489 34 H 1.083521 2.127441 3.396953 3.847000 3.400597 35 H 3.398770 2.147589 1.088890 2.172764 3.393184 36 H 3.945093 4.863997 4.851654 3.889860 2.679344 37 H 7.269852 8.458455 9.132869 8.758516 7.673914 38 H 8.996969 10.089799 10.562422 10.047479 9.008400 39 H 11.056223 12.040525 12.341807 11.741155 10.788791 40 H 9.877375 10.576491 10.390349 9.526922 8.792300 41 H 7.468986 8.257371 8.169060 7.310816 6.455253 42 H 4.058006 5.018144 5.108867 4.175442 2.919849 43 H 4.450949 5.689167 6.162703 5.480966 4.174874 21 22 23 24 25 21 C 0.000000 22 C 1.385647 0.000000 23 C 3.801166 2.430822 0.000000 24 C 3.534533 2.225627 1.396879 0.000000 25 C 4.808552 3.604177 2.549814 1.471191 0.000000 26 C 6.029160 4.732657 3.020527 2.508561 1.400816 27 C 7.224764 5.987868 4.404580 3.777359 2.421228 28 C 7.416203 6.330051 5.216575 4.266806 2.795845 29 C 6.467927 5.542688 4.965360 3.756600 2.421150 30 C 5.102906 4.158411 3.789116 2.477876 1.401248 31 C 8.795176 7.743743 6.621331 5.696648 4.225706 32 H 6.596472 7.815049 9.873933 10.023112 11.364087 33 H 4.659414 5.297926 6.656606 7.250007 8.695976 34 H 3.871875 4.587304 6.228249 6.566088 7.934065 35 H 6.002796 7.045947 9.118148 8.853772 9.877055 36 H 1.085026 2.090839 4.466307 3.874319 4.926272 37 H 4.847476 3.493485 1.081355 2.233059 2.939405 38 H 6.214704 4.850151 2.716408 2.745932 2.165588 39 H 8.162369 6.879403 5.061374 4.654696 3.405461 40 H 6.946792 6.183090 5.910707 4.625146 3.405631 41 H 4.466245 3.762859 4.059133 2.664694 2.146774 42 H 2.703277 3.911104 6.130882 5.935295 7.126656 43 H 2.782083 3.515922 5.261802 5.427719 6.740530 26 27 28 29 30 26 C 0.000000 27 C 1.385324 0.000000 28 C 2.410083 1.400829 0.000000 29 C 2.789065 2.426435 1.401078 0.000000 30 C 2.415408 2.789263 2.410127 1.384952 0.000000 31 C 3.716500 2.450422 1.429862 2.452865 3.717898 32 H 12.507411 13.754291 13.966781 12.958494 11.631178 33 H 9.554455 10.905080 11.459331 10.761136 9.391062 34 H 8.944203 10.223203 10.598832 9.768519 8.423521 35 H 11.124413 12.142165 12.048667 10.911881 9.773565 36 H 6.254764 7.323298 7.309162 6.213806 4.916879 37 H 2.889885 4.223026 5.269932 5.303991 4.313461 38 H 1.084950 2.130044 3.386068 3.873895 3.406019 39 H 2.148377 1.084533 2.156470 3.408025 3.873776 40 H 3.873712 3.408004 2.156636 1.084665 2.148189 41 H 3.393670 3.873430 3.397361 2.147877 1.084252 42 H 8.330786 9.478601 9.586856 8.565276 7.280414 43 H 7.751138 8.999945 9.357069 8.544008 7.219791 31 32 33 34 35 31 C 0.000000 32 H 15.324884 0.000000 33 H 12.878189 4.161671 0.000000 34 H 11.984975 5.185741 3.804496 0.000000 35 H 13.250808 6.129330 7.321581 4.266622 0.000000 36 H 8.625030 6.780991 5.438414 4.511668 5.821951 37 H 6.602215 10.718068 7.272217 6.973165 10.037719 38 H 4.578574 12.512833 9.286503 8.861713 11.410009 39 H 2.670257 14.644010 11.626842 11.039574 13.111118 40 H 2.673909 13.295737 11.387308 10.283647 11.027435 41 H 4.597784 10.875469 8.954315 7.867499 8.910941 42 H 10.908574 4.577731 3.834851 4.520472 6.147483 43 H 10.730741 5.130811 2.771617 4.496739 7.246558 36 37 38 39 40 36 H 0.000000 37 H 5.544702 0.000000 38 H 6.612464 2.220237 0.000000 39 H 8.326224 4.668477 2.454103 0.000000 40 H 6.534905 6.328924 4.958504 4.301871 0.000000 41 H 4.102491 4.793396 4.298598 4.957957 2.482394 42 H 2.681636 7.108052 8.503355 10.412807 8.900926 43 H 3.326456 6.095177 7.711781 9.823323 9.073894 41 42 43 41 H 0.000000 42 H 6.537041 0.000000 43 H 6.702011 1.783562 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): 0.3177097 0.0584339 0.0553671 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 2805.3616426201 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 : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.92D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-102033.chk" B after Tr= 0.000045 -0.000027 0.000015 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= 36834048. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 183. Iteration 1 A*A^-1 deviation from orthogonality is 2.39D-15 for 1706 220. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 1654. Iteration 1 A^-1*A deviation from orthogonality is 2.78D-15 for 3187 994. Error on total polarization charges = 0.00580 SCF Done: E(RPBE1PBE) = -1753.08832305 A.U. after 5 cycles NFock= 5 Conv=0.75D-08 -V/T= 2.0069 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 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 0.000000406 0.000000026 -0.000000001 2 9 -0.000000721 -0.000000415 0.000000344 3 9 -0.000000627 0.000000113 -0.000000130 4 8 -0.000000004 0.000000074 -0.000000067 5 1 0.000000003 -0.000000070 0.000000080 6 7 -0.000000607 0.000000349 -0.000000429 7 7 -0.000000572 0.000000315 -0.000000341 8 7 -0.000000533 0.000000327 -0.000000372 9 7 0.000000229 -0.000000041 0.000000045 10 7 0.000001008 -0.000000229 0.000000291 11 6 -0.000000729 0.000000375 -0.000000407 12 6 -0.000000177 0.000000371 -0.000000315 13 6 -0.000000299 0.000000315 -0.000000317 14 6 -0.000000204 0.000000048 -0.000000043 15 6 -0.000000449 -0.000000002 -0.000000002 16 6 -0.000000495 -0.000000174 0.000000122 17 6 -0.000000699 -0.000000284 0.000000234 18 6 -0.000000900 -0.000000354 0.000000192 19 6 -0.000000865 -0.000000123 0.000000100 20 6 -0.000000709 -0.000000098 0.000000009 21 6 -0.000000095 0.000000016 -0.000000046 22 6 0.000000191 0.000000044 -0.000000025 23 6 0.000000657 -0.000000041 0.000000102 24 6 0.000000458 -0.000000018 0.000000042 25 6 0.000000617 -0.000000088 0.000000138 26 6 0.000000874 -0.000000093 0.000000172 27 6 0.000000995 -0.000000102 0.000000212 28 6 0.000000815 -0.000000160 0.000000209 29 6 0.000000524 -0.000000163 0.000000195 30 6 0.000000441 -0.000000101 0.000000141 31 6 0.000000927 -0.000000201 0.000000240 32 1 -0.000000932 0.000000377 -0.000000442 33 1 -0.000000114 0.000000334 -0.000000333 34 1 -0.000000325 -0.000000174 0.000000143 35 1 -0.000001060 -0.000000412 0.000000312 36 1 -0.000000224 0.000000057 -0.000000082 37 1 0.000000848 -0.000000055 0.000000120 38 1 0.000001027 -0.000000082 0.000000153 39 1 0.000001202 -0.000000142 0.000000231 40 1 0.000000407 -0.000000167 0.000000183 41 1 0.000000221 -0.000000096 0.000000100 42 1 -0.000000415 0.000000340 -0.000000368 43 1 -0.000000098 0.000000401 -0.000000390 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001202 RMS 0.000000411 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000071 RMS 0.000000017 Search for a local minimum. Step number 33 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 33 DE= -6.37D-12 DEPred=-4.48D-12 R= 1.42D+00 Trust test= 1.42D+00 RLast= 1.01D-04 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00077 0.00322 0.00410 0.00494 0.00920 Eigenvalues --- 0.01236 0.01495 0.01544 0.01715 0.01796 Eigenvalues --- 0.01825 0.01884 0.01939 0.02030 0.02072 Eigenvalues --- 0.02075 0.02086 0.02138 0.02143 0.02174 Eigenvalues --- 0.02179 0.02184 0.02209 0.02216 0.02226 Eigenvalues --- 0.02297 0.02299 0.02372 0.02488 0.02511 Eigenvalues --- 0.02533 0.03308 0.03906 0.04743 0.04864 Eigenvalues --- 0.05527 0.06208 0.06443 0.07257 0.07374 Eigenvalues --- 0.07957 0.08253 0.09467 0.12589 0.12850 Eigenvalues --- 0.15585 0.15670 0.15802 0.15951 0.15976 Eigenvalues --- 0.15988 0.16002 0.16006 0.16012 0.16134 Eigenvalues --- 0.16250 0.16510 0.19073 0.20872 0.22038 Eigenvalues --- 0.22521 0.22927 0.23290 0.23570 0.23719 Eigenvalues --- 0.23898 0.24296 0.24420 0.24837 0.24916 Eigenvalues --- 0.25077 0.25082 0.25237 0.25870 0.26126 Eigenvalues --- 0.27293 0.28259 0.32104 0.33404 0.34213 Eigenvalues --- 0.34349 0.34720 0.34956 0.35231 0.35317 Eigenvalues --- 0.35367 0.35381 0.35460 0.35542 0.35732 Eigenvalues --- 0.35827 0.35921 0.36327 0.36750 0.39454 Eigenvalues --- 0.40301 0.40647 0.40975 0.41843 0.42472 Eigenvalues --- 0.43338 0.43821 0.44675 0.45505 0.45834 Eigenvalues --- 0.46353 0.46665 0.46788 0.47237 0.49058 Eigenvalues --- 0.49357 0.51253 0.51701 0.52415 0.52476 Eigenvalues --- 0.53545 0.54185 0.54481 0.55698 0.56957 Eigenvalues --- 0.60266 0.66130 1.26800 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 33 32 31 30 29 28 27 26 25 24 RFO step: Lambda=-6.57411649D-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= 7.65912547D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003322 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 3.34963 -0.00000 0.00000 0.00000 0.00000 3.34963 R2 3.19905 0.00000 0.00000 0.00000 0.00000 3.19905 R3 2.53523 0.00000 0.00000 0.00000 0.00000 2.53523 R4 2.57473 0.00000 0.00000 0.00000 0.00000 2.57473 R5 1.82570 0.00000 0.00000 0.00000 0.00000 1.82570 R6 2.66165 -0.00000 0.00000 -0.00000 -0.00000 2.66165 R7 2.56728 0.00000 0.00000 -0.00000 -0.00000 2.56728 R8 2.49074 0.00000 0.00000 0.00000 0.00000 2.49074 R9 2.55151 -0.00000 0.00000 -0.00000 -0.00000 2.55151 R10 2.49369 0.00000 0.00000 0.00000 0.00000 2.49369 R11 2.54650 -0.00000 0.00000 0.00000 0.00000 2.54650 R12 2.71952 0.00000 0.00000 -0.00000 -0.00000 2.71952 R13 2.52869 -0.00000 0.00000 0.00000 0.00000 2.52869 R14 2.53698 -0.00000 0.00000 -0.00000 -0.00000 2.53698 R15 2.19544 -0.00000 0.00000 -0.00000 -0.00000 2.19544 R16 2.04366 0.00000 0.00000 0.00000 0.00000 2.04366 R17 2.04156 0.00000 0.00000 -0.00000 -0.00000 2.04156 R18 2.92169 0.00000 0.00000 0.00000 0.00000 2.92169 R19 2.05654 -0.00000 0.00000 -0.00000 -0.00000 2.05654 R20 2.06608 -0.00000 0.00000 -0.00000 -0.00000 2.06608 R21 2.96324 0.00000 0.00000 0.00000 0.00000 2.96324 R22 2.78663 -0.00000 0.00000 0.00000 0.00000 2.78663 R23 2.64204 0.00000 0.00000 -0.00000 -0.00000 2.64204 R24 2.63674 -0.00000 0.00000 -0.00000 -0.00000 2.63674 R25 2.62110 -0.00000 0.00000 0.00000 0.00000 2.62110 R26 2.04756 -0.00000 0.00000 -0.00000 -0.00000 2.04756 R27 2.64241 -0.00000 0.00000 -0.00000 -0.00000 2.64241 R28 2.59762 0.00000 0.00000 0.00000 0.00000 2.59762 R29 2.05770 0.00000 0.00000 -0.00000 -0.00000 2.05770 R30 2.57805 0.00000 0.00000 0.00000 0.00000 2.57805 R31 2.61849 -0.00000 0.00000 -0.00000 -0.00000 2.61849 R32 2.05040 -0.00000 0.00000 -0.00000 -0.00000 2.05040 R33 2.63972 0.00000 0.00000 0.00000 0.00000 2.63972 R34 2.04346 0.00000 0.00000 0.00000 0.00000 2.04346 R35 2.78015 0.00000 0.00000 -0.00000 -0.00000 2.78015 R36 2.64716 -0.00000 0.00000 -0.00000 -0.00000 2.64716 R37 2.64797 -0.00000 0.00000 -0.00000 -0.00000 2.64797 R38 2.61788 -0.00000 0.00000 -0.00000 -0.00000 2.61788 R39 2.05026 0.00000 0.00000 0.00000 0.00000 2.05026 R40 2.64718 -0.00000 0.00000 -0.00000 -0.00000 2.64718 R41 2.04947 -0.00000 0.00000 0.00000 0.00000 2.04947 R42 2.64765 -0.00000 0.00000 -0.00000 -0.00000 2.64765 R43 2.70205 -0.00000 0.00000 -0.00000 -0.00000 2.70205 R44 2.61718 -0.00000 0.00000 -0.00000 -0.00000 2.61718 R45 2.04972 -0.00000 0.00000 0.00000 0.00000 2.04972 R46 2.04894 0.00000 0.00000 0.00000 0.00000 2.04894 A1 1.55433 0.00000 0.00000 0.00000 0.00000 1.55433 A2 1.89892 -0.00000 0.00000 -0.00000 -0.00000 1.89892 A3 1.78666 -0.00000 0.00000 0.00000 0.00000 1.78666 A4 1.78443 0.00000 0.00000 0.00000 0.00000 1.78443 A5 1.91566 -0.00000 0.00000 -0.00000 -0.00000 1.91566 A6 2.10921 0.00000 0.00000 0.00000 0.00000 2.10921 A7 2.25738 0.00000 0.00000 0.00000 0.00000 2.25738 A8 1.95915 0.00000 0.00000 -0.00000 -0.00000 1.95915 A9 2.01219 -0.00000 0.00000 -0.00000 -0.00000 2.01219 A10 2.15049 -0.00000 0.00000 0.00000 0.00000 2.15049 A11 2.12049 0.00000 0.00000 -0.00000 -0.00000 2.12048 A12 1.92582 0.00000 0.00000 0.00000 0.00000 1.92582 A13 2.21596 -0.00000 0.00000 -0.00000 -0.00000 2.21596 A14 2.14141 -0.00000 0.00000 0.00000 0.00000 2.14141 A15 1.95987 0.00000 0.00000 0.00000 0.00000 1.95987 A16 1.87668 -0.00000 0.00000 0.00000 0.00000 1.87668 A17 1.91114 -0.00000 0.00000 -0.00000 -0.00000 1.91114 A18 1.91981 0.00000 0.00000 -0.00000 -0.00000 1.91981 A19 1.88204 -0.00000 0.00000 -0.00000 -0.00000 1.88204 A20 1.91428 0.00000 0.00000 0.00000 0.00000 1.91428 A21 1.83799 -0.00000 0.00000 0.00000 0.00000 1.83799 A22 1.94782 0.00000 0.00000 0.00000 0.00000 1.94782 A23 1.95707 -0.00000 0.00000 -0.00000 -0.00000 1.95707 A24 1.92966 -0.00000 0.00000 -0.00000 -0.00000 1.92966 A25 1.95192 0.00000 0.00000 -0.00000 -0.00000 1.95192 A26 1.84173 -0.00000 0.00000 0.00000 0.00000 1.84173 A27 2.09250 0.00000 0.00000 -0.00000 -0.00000 2.09250 A28 2.11946 -0.00000 0.00000 0.00000 0.00000 2.11946 A29 2.06944 -0.00000 0.00000 0.00000 0.00000 2.06944 A30 2.08147 0.00000 0.00000 -0.00000 -0.00000 2.08147 A31 2.13346 0.00000 0.00000 -0.00000 -0.00000 2.13346 A32 2.06592 -0.00000 0.00000 0.00000 0.00000 2.06592 A33 2.06818 0.00000 0.00000 -0.00000 -0.00000 2.06818 A34 2.09065 -0.00000 0.00000 -0.00000 -0.00000 2.09065 A35 2.12237 0.00000 0.00000 0.00000 0.00000 2.12237 A36 2.05277 0.00000 0.00000 -0.00000 -0.00000 2.05277 A37 2.07501 -0.00000 0.00000 0.00000 0.00000 2.07501 A38 2.15285 -0.00000 0.00000 -0.00000 -0.00000 2.15285 A39 2.12601 -0.00000 0.00000 0.00000 0.00000 2.12601 A40 2.06513 -0.00000 0.00000 0.00000 0.00000 2.06513 A41 2.10840 -0.00000 0.00000 -0.00000 -0.00000 2.10840 A42 2.10871 0.00000 0.00000 -0.00000 -0.00000 2.10871 A43 2.23091 -0.00000 0.00000 -0.00000 -0.00000 2.23091 A44 2.04375 -0.00000 0.00000 0.00000 0.00000 2.04375 A45 2.00842 0.00000 0.00000 0.00000 0.00000 2.00842 A46 1.96570 -0.00000 0.00000 0.00000 0.00000 1.96570 A47 2.18988 -0.00000 0.00000 0.00000 0.00000 2.18988 A48 2.12643 0.00000 0.00000 -0.00000 -0.00000 2.12643 A49 1.94550 -0.00000 0.00000 -0.00000 -0.00000 1.94549 A50 2.10110 0.00000 0.00000 0.00000 0.00000 2.10110 A51 2.23655 0.00000 0.00000 -0.00000 -0.00000 2.23655 A52 2.00004 0.00000 0.00000 0.00000 0.00000 2.00004 A53 2.09296 0.00000 0.00000 0.00000 0.00000 2.09296 A54 2.19012 -0.00000 0.00000 -0.00000 -0.00000 2.19012 A55 2.12416 0.00000 0.00000 -0.00000 -0.00000 2.12416 A56 2.08058 -0.00000 0.00000 0.00000 0.00000 2.08058 A57 2.07845 -0.00000 0.00000 0.00000 0.00000 2.07845 A58 2.10644 -0.00000 0.00000 -0.00000 -0.00000 2.10644 A59 2.10604 -0.00000 0.00000 -0.00000 -0.00000 2.10604 A60 2.07068 0.00000 0.00000 0.00000 0.00000 2.07068 A61 2.09037 0.00000 0.00000 -0.00000 -0.00000 2.09037 A62 2.10123 -0.00000 0.00000 0.00000 0.00000 2.10123 A63 2.09158 -0.00000 0.00000 -0.00000 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0.00000 0.00000 0.00993 D27 -3.08225 0.00000 0.00000 0.00000 0.00000 -3.08225 D28 -0.01180 0.00000 0.00000 -0.00000 -0.00000 -0.01180 D29 3.14092 -0.00000 0.00000 0.00000 0.00000 3.14092 D30 1.14422 -0.00000 0.00000 -0.00000 -0.00000 1.14422 D31 -0.96217 -0.00000 0.00000 -0.00000 -0.00000 -0.96218 D32 -3.00899 -0.00000 0.00000 -0.00000 -0.00000 -3.00899 D33 -3.04972 0.00000 0.00000 -0.00000 -0.00000 -3.04972 D34 1.12707 -0.00000 0.00000 -0.00000 -0.00000 1.12707 D35 -0.91974 0.00000 0.00000 -0.00000 -0.00000 -0.91975 D36 -0.96278 0.00000 0.00000 -0.00000 -0.00000 -0.96278 D37 -3.06917 -0.00000 0.00000 -0.00000 -0.00000 -3.06918 D38 1.16720 -0.00000 0.00000 -0.00000 -0.00000 1.16719 D39 -0.05432 0.00000 0.00000 -0.00000 -0.00000 -0.05432 D40 -3.13074 0.00000 0.00000 -0.00000 -0.00000 -3.13074 D41 1.98529 -0.00000 0.00000 -0.00000 -0.00000 1.98528 D42 -1.09113 -0.00000 0.00000 -0.00000 -0.00000 -1.09113 D43 -2.18434 0.00000 0.00000 -0.00000 -0.00000 -2.18434 D44 1.02243 0.00000 0.00000 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0.00005 0.00005 0.08909 D82 -3.05304 0.00000 0.00000 0.00005 0.00005 -3.05299 D83 -3.13872 -0.00000 0.00000 0.00000 0.00000 -3.13872 D84 0.00993 0.00000 0.00000 0.00001 0.00001 0.00993 D85 0.00336 -0.00000 0.00000 0.00000 0.00000 0.00336 D86 -3.13117 0.00000 0.00000 0.00001 0.00001 -3.13117 D87 3.13903 -0.00000 0.00000 -0.00000 -0.00000 3.13903 D88 -0.00164 0.00000 0.00000 -0.00000 -0.00000 -0.00164 D89 -0.00304 -0.00000 0.00000 -0.00000 -0.00000 -0.00305 D90 3.13948 0.00000 0.00000 -0.00000 -0.00000 3.13947 D91 -0.00126 0.00000 0.00000 -0.00000 -0.00000 -0.00126 D92 -3.14038 0.00000 0.00000 0.00000 0.00000 -3.14038 D93 3.13341 -0.00000 0.00000 -0.00000 -0.00000 3.13341 D94 -0.00570 -0.00000 0.00000 -0.00000 -0.00000 -0.00571 D95 -0.00119 -0.00000 0.00000 -0.00000 -0.00000 -0.00119 D96 -3.14159 -0.00000 0.00000 -0.00000 -0.00000 -3.14159 D97 3.13794 -0.00000 0.00000 -0.00000 -0.00000 3.13793 D98 -0.00246 -0.00000 0.00000 -0.00000 -0.00000 -0.00246 D99 0.00151 -0.00000 0.00000 0.00000 0.00000 0.00151 D100 -3.14085 -0.00000 0.00000 0.00000 0.00000 -3.14085 D101 -3.14129 -0.00000 0.00000 -0.00000 -0.00000 -3.14129 D102 -0.00045 -0.00000 0.00000 -0.00000 -0.00000 -0.00045 D103 0.00063 0.00000 0.00000 0.00000 0.00000 0.00063 D104 3.14129 -0.00000 0.00000 0.00000 0.00000 3.14129 D105 -3.14020 0.00000 0.00000 0.00000 0.00000 -3.14019 D106 0.00046 -0.00000 0.00000 0.00000 0.00000 0.00046 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000204 0.000006 NO RMS Displacement 0.000033 0.000004 NO Predicted change in Energy=-5.157634D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.191391 5.345261 7.724052 2 9 0 -0.334184 7.412754 1.482921 3 9 0 2.978273 10.160499 4.813261 4 8 0 2.743891 5.924567 5.047903 5 1 0 1.795045 5.746335 5.011786 6 7 0 5.128399 6.101752 1.595814 7 7 0 4.904543 8.157276 2.514196 8 7 0 4.749499 7.197752 3.451384 9 7 0 1.894237 7.714412 8.751845 10 7 0 -0.119090 9.172619 15.934206 11 6 0 5.129645 7.449332 1.423553 12 6 0 4.881039 5.982154 2.884901 13 6 0 4.434560 7.540334 4.813177 14 6 0 2.941055 7.315868 5.144027 15 6 0 2.029995 8.099030 4.136305 16 6 0 1.211854 7.396931 3.246133 17 6 0 0.446080 8.101766 2.329269 18 6 0 0.411191 9.499626 2.324499 19 6 0 1.256973 10.161037 3.182820 20 6 0 2.069585 9.491097 4.050006 21 6 0 2.590789 7.835699 6.478790 22 6 0 2.218861 7.113336 7.601233 23 6 0 1.743232 5.493102 9.349809 24 6 0 1.636303 6.832743 9.730860 25 6 0 1.262153 7.312343 11.070412 26 6 0 1.073437 6.430196 12.142087 27 6 0 0.717904 6.904551 13.394168 28 6 0 0.546161 8.280420 13.593690 29 6 0 0.735365 9.171502 12.529174 30 6 0 1.090360 8.686942 11.281267 31 6 0 0.179225 8.773385 14.884755 32 1 0 5.307538 7.924280 0.468391 33 1 0 4.788304 5.063691 3.446131 34 1 0 1.203756 6.314442 3.199559 35 1 0 -0.324385 10.005374 1.700937 36 1 0 2.608457 8.912611 6.610057 37 1 0 1.569904 4.611624 9.951708 38 1 0 1.209143 5.361907 12.009963 39 1 0 0.574134 6.217326 14.220766 40 1 0 0.602335 10.236358 12.686920 41 1 0 1.239040 9.367507 10.450408 42 1 0 4.694093 8.587501 4.956090 43 1 0 5.024915 6.918758 5.491764 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.043065 0.000000 3 F 5.681409 5.441841 0.000000 4 O 2.793318 4.939468 4.248896 0.000000 5 H 2.770259 4.445610 4.574308 0.966117 0.000000 6 N 6.837660 5.618833 5.607891 4.199308 4.786067 7 N 6.512390 5.390928 3.606815 4.009124 4.660426 8 N 5.313316 5.455722 3.710771 2.862225 3.642838 9 N 2.599526 7.608818 4.761400 4.200553 4.227436 10 N 9.348456 14.559637 11.586415 11.715721 11.606145 11 C 7.263383 5.464274 4.844476 4.599200 5.186056 12 C 5.572900 5.586655 4.979724 3.041265 3.755344 13 C 4.280578 5.817886 2.997672 2.350354 3.197643 14 C 3.331939 4.913275 2.864039 1.408486 1.947887 15 C 4.525618 3.619498 2.367943 2.463524 2.521278 16 C 5.022011 2.345080 3.635029 2.785923 2.486385 17 C 6.304611 1.341587 4.101292 4.172661 3.816236 18 C 7.041522 2.370416 3.636014 5.063543 4.819104 19 C 6.684880 3.602013 2.370909 4.861804 4.808766 20 C 5.540885 4.085039 1.362486 3.764389 3.876034 21 C 2.812913 5.804572 2.885971 2.392343 2.674089 22 C 1.772549 6.636372 4.199369 2.865017 2.958640 23 C 1.692865 8.359943 6.624968 4.437779 4.345717 24 C 2.558907 8.499866 6.087498 4.897104 4.845116 25 C 3.991369 9.719997 7.085831 6.355477 6.280391 26 C 4.684650 10.796510 8.441283 7.305719 7.199276 27 C 6.062406 11.968415 9.452113 8.644370 8.530300 28 C 6.765692 12.173683 9.303000 9.132937 9.034953 29 C 6.312633 11.236407 8.095929 8.399178 8.328615 30 C 5.003287 9.983009 6.897151 7.015676 6.960614 31 C 8.190025 13.480506 10.544845 10.557317 10.452245 32 H 8.307004 5.754994 5.413321 5.616321 6.141945 33 H 5.012369 5.967594 5.578773 2.736129 3.446285 34 H 4.731360 2.553115 4.532670 2.437292 1.989103 35 H 8.020205 2.601789 4.540724 6.104874 5.795957 36 H 3.760441 6.098871 2.218663 3.374474 3.638875 37 H 2.426298 9.120977 7.692670 5.210506 5.073568 38 H 4.397059 10.835425 8.828864 7.151386 7.033175 39 H 6.751541 12.826019 10.479964 9.430534 9.301493 40 H 7.146887 11.592212 8.224679 9.029528 8.971652 41 H 4.951611 9.311923 5.952411 6.580689 6.557487 42 H 4.943405 6.223062 2.332115 3.301959 4.059533 43 H 3.935462 6.710797 3.893327 2.527548 3.469441 6 7 8 9 10 6 N 0.000000 7 N 2.262459 0.000000 8 N 2.188132 1.350203 0.000000 9 N 8.016811 6.940197 6.042710 0.000000 10 N 15.574206 14.365392 13.543416 7.600406 0.000000 11 C 1.358547 1.319605 2.078437 8.015111 15.526687 12 C 1.318043 2.206611 1.347547 6.807550 14.334041 13 C 3.591985 2.426276 1.439107 4.690059 12.127546 14 C 4.341471 3.388106 2.479810 3.777700 11.368377 15 C 4.476977 3.301160 2.945696 4.633527 12.040001 16 C 4.443013 3.840547 3.549187 5.556915 12.880671 17 C 5.144135 4.462642 4.538260 6.595202 13.658714 18 C 5.859060 4.693410 5.038791 6.833535 13.623960 19 C 5.829608 4.215078 4.588129 6.116054 12.863451 20 C 5.183345 3.489237 3.577669 5.029379 12.088257 21 C 5.769705 4.601616 3.772558 2.380478 9.926515 22 C 6.749354 5.846422 4.861327 1.338126 8.896353 23 C 8.482586 7.988574 6.836292 2.305337 7.769258 24 C 8.883021 8.032186 7.018336 1.342512 6.858421 25 C 10.304436 9.337545 8.379994 2.436584 5.387481 26 C 11.303737 10.505068 9.467359 3.717077 4.829407 27 C 12.621335 11.724805 10.733064 4.857035 3.506635 28 C 13.026609 11.906546 11.032071 5.057779 2.591640 29 C 12.176226 10.895434 10.120041 4.211212 3.510604 30 C 10.807265 9.575493 8.770066 2.826660 4.832028 31 C 14.430104 13.256656 12.413379 6.455639 1.161778 32 H 2.150530 2.098097 3.120496 8.961600 16.437703 33 H 2.148700 3.233000 2.134420 6.599435 14.032741 34 H 4.245004 4.190654 3.662778 5.767543 13.118321 35 H 6.706875 5.605224 6.057318 7.738611 14.259088 36 H 6.276437 4.755903 4.183541 2.555983 9.718379 37 H 9.203496 8.888648 7.684536 3.342477 7.710101 38 H 11.151791 10.565967 9.442125 4.076636 5.628980 39 H 13.421777 12.631691 11.592001 5.821772 3.485713 40 H 12.672524 11.239034 10.570110 4.849127 3.492401 41 H 10.207649 8.825193 8.125115 2.459089 5.652835 42 H 4.202265 2.488419 2.049052 4.796794 12.001172 43 H 3.982039 3.227124 2.077701 4.589373 11.856867 11 12 13 14 15 11 C 0.000000 12 C 2.085654 0.000000 13 C 3.461354 2.519031 0.000000 14 C 4.318525 3.262817 1.546093 0.000000 15 C 4.170008 3.765053 2.559733 1.568080 0.000000 16 C 4.321299 3.949050 3.586367 2.568795 1.398107 17 C 4.814745 4.946750 4.732122 3.842577 2.402951 18 C 5.222951 5.715435 5.120532 4.372499 2.804432 19 C 5.044398 5.539465 4.429809 3.844145 2.399702 20 C 4.520069 4.644827 3.159274 2.586110 1.395301 21 C 5.670140 4.647247 2.502199 1.474620 2.423029 22 C 6.837345 5.532680 3.586769 2.569134 3.607352 23 C 8.838561 7.202780 5.658219 4.737707 5.835556 24 C 9.032993 7.623579 5.702152 4.793206 5.749567 25 C 10.394140 9.048112 7.019198 6.159608 7.020705 26 C 11.505582 10.019684 8.138948 7.296935 8.233623 27 C 12.769333 11.341393 9.372895 8.554321 9.426366 28 C 13.031165 11.779276 9.631448 8.835309 9.574799 29 C 12.066913 10.971351 8.710991 7.927727 8.559586 30 C 10.724832 9.601254 7.371199 6.555199 7.230424 31 C 14.403601 13.186907 11.002953 10.229069 10.927455 32 H 1.081460 3.129421 4.448221 5.275601 4.922034 33 H 3.146207 1.080349 2.850914 3.371569 4.159074 34 H 4.455870 3.705648 3.813747 2.793208 2.178283 35 H 6.029655 6.684647 6.197582 5.454485 3.886936 36 H 5.949571 5.256328 2.906299 2.193046 2.667579 37 H 9.667149 7.923492 6.571766 5.683907 6.796514 38 H 11.480407 9.855672 8.181845 7.345650 8.376164 39 H 13.639618 12.128749 10.254558 9.444379 10.361307 40 H 12.455018 11.510218 9.162441 8.419864 8.928571 41 H 10.015004 9.053268 6.732628 5.938329 6.488646 42 H 3.736837 3.333557 1.088274 2.173824 2.829853 43 H 4.104000 2.773745 1.093324 2.149672 3.492830 16 17 18 19 20 16 C 0.000000 17 C 1.387027 0.000000 18 C 2.431419 1.398303 0.000000 19 C 2.765199 2.372065 1.374601 0.000000 20 C 2.401551 2.743528 2.393266 1.364247 0.000000 21 C 3.541758 4.678578 4.977694 4.248491 2.985128 22 C 4.478994 5.649191 6.066793 5.453080 4.276359 23 C 6.415746 7.601034 8.196436 7.749698 6.646682 24 C 6.523048 7.603328 7.966640 7.355151 6.287025 25 C 7.824898 8.814576 9.055349 8.386250 7.394932 26 C 8.949399 9.973922 10.307522 9.706766 8.708800 27 C 10.171973 11.132798 11.373920 10.731585 9.789312 28 C 10.406519 11.266282 11.335755 10.603215 9.740044 29 C 9.463139 10.259926 10.215095 9.413054 8.589446 30 C 8.138936 8.994209 9.019170 8.233198 7.341436 31 C 11.765138 12.576267 12.583372 11.833105 11.021812 32 H 4.976803 5.208468 5.468186 5.364540 5.076142 33 H 4.274927 5.415920 6.332037 6.206655 5.230490 34 H 1.083521 2.127441 3.396953 3.846999 3.400597 35 H 3.398770 2.147589 1.088890 2.172764 3.393185 36 H 3.945094 4.863999 4.851657 3.889862 2.679345 37 H 7.269861 8.458466 9.132880 8.758525 7.673919 38 H 8.997002 10.089843 10.562465 10.047506 9.008412 39 H 11.056252 12.040565 12.341848 11.741182 10.788805 40 H 9.877364 10.576475 10.390336 9.526916 8.792298 41 H 7.468968 8.257347 8.169038 7.310803 6.455247 42 H 4.058004 5.018141 5.108864 4.175440 2.919848 43 H 4.450948 5.689167 6.162702 5.480966 4.174874 21 22 23 24 25 21 C 0.000000 22 C 1.385647 0.000000 23 C 3.801166 2.430823 0.000000 24 C 3.534533 2.225627 1.396879 0.000000 25 C 4.808552 3.604177 2.549813 1.471191 0.000000 26 C 6.029157 4.732655 3.020527 2.508561 1.400816 27 C 7.224762 5.987867 4.404579 3.777358 2.421227 28 C 7.416204 6.330051 5.216574 4.266806 2.795845 29 C 6.467930 5.542690 4.965358 3.756600 2.421149 30 C 5.102910 4.158413 3.789114 2.477876 1.401248 31 C 8.795177 7.743743 6.621329 5.696648 4.225706 32 H 6.596473 7.815049 9.873930 10.023110 11.364086 33 H 4.659412 5.297920 6.656596 7.249998 8.695966 34 H 3.871877 4.587309 6.228259 6.566096 7.934074 35 H 6.002800 7.045955 9.118162 8.853787 9.877073 36 H 1.085026 2.090839 4.466307 3.874319 4.926273 37 H 4.847476 3.493485 1.081355 2.233059 2.939403 38 H 6.214698 4.850148 2.716410 2.745931 2.165587 39 H 8.162366 6.879402 5.061374 4.654696 3.405460 40 H 6.946797 6.183092 5.910705 4.625146 3.405631 41 H 4.466252 3.762862 4.059130 2.664694 2.146774 42 H 2.703277 3.911102 6.130877 5.935291 7.126652 43 H 2.782080 3.515916 5.261792 5.427709 6.740520 26 27 28 29 30 26 C 0.000000 27 C 1.385324 0.000000 28 C 2.410083 1.400829 0.000000 29 C 2.789065 2.426435 1.401078 0.000000 30 C 2.415409 2.789263 2.410127 1.384952 0.000000 31 C 3.716500 2.450422 1.429862 2.452865 3.717897 32 H 12.507400 13.754282 13.966782 12.958503 11.631188 33 H 9.554434 10.905061 11.459322 10.761138 9.391064 34 H 8.944226 10.223225 10.598842 9.768515 8.423516 35 H 11.124451 12.142204 12.048688 10.911880 9.773561 36 H 6.254760 7.323296 7.309163 6.213811 4.916885 37 H 2.889886 4.223025 5.269928 5.303986 4.313456 38 H 1.084950 2.130045 3.386068 3.873895 3.406019 39 H 2.148377 1.084533 2.156470 3.408025 3.873777 40 H 3.873712 3.408005 2.156636 1.084665 2.148189 41 H 3.393670 3.873430 3.397361 2.147877 1.084252 42 H 8.330766 9.478584 9.586854 8.565290 7.280429 43 H 7.751108 8.999919 9.357060 8.544018 7.219802 31 32 33 34 35 31 C 0.000000 32 H 15.324885 0.000000 33 H 12.878181 4.161671 0.000000 34 H 11.984984 5.185738 3.804492 0.000000 35 H 13.250829 6.129329 7.321579 4.266622 0.000000 36 H 8.625032 6.780995 5.438413 4.511669 5.821954 37 H 6.602211 10.718064 7.272207 6.973175 10.037733 38 H 4.578575 12.512812 9.286471 8.861747 11.410062 39 H 2.670257 14.643996 11.626816 11.039603 13.111169 40 H 2.673909 13.295754 11.387317 10.283634 11.027419 41 H 4.597784 10.875488 8.954328 7.867480 8.910915 42 H 10.908573 4.577730 3.834852 4.520470 6.147480 43 H 10.730733 5.130811 2.771619 4.496738 7.246557 36 37 38 39 40 36 H 0.000000 37 H 5.544702 0.000000 38 H 6.612456 2.220244 0.000000 39 H 8.326219 4.668478 2.454104 0.000000 40 H 6.534914 6.328918 4.958504 4.301871 0.000000 41 H 4.102503 4.793390 4.298597 4.957957 2.482394 42 H 2.681637 7.108049 8.503321 10.412781 8.900952 43 H 3.326454 6.095168 7.711733 9.823285 9.073916 41 42 43 41 H 0.000000 42 H 6.537073 0.000000 43 H 6.702042 1.783562 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): 0.3177099 0.0584339 0.0553671 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 2805.3613892832 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 : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.92D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-102033.chk" B after Tr= -0.000046 0.000027 -0.000015 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= 36834048. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 2682. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2154 439. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2682. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 3232 1121. Error on total polarization charges = 0.00580 SCF Done: E(RPBE1PBE) = -1753.08832305 A.U. after 6 cycles NFock= 6 Conv=0.98D-09 -V/T= 2.0069 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 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 0.000000474 -0.000000016 0.000000042 2 9 -0.000000702 -0.000000416 0.000000336 3 9 -0.000000690 0.000000054 -0.000000148 4 8 -0.000000063 0.000000005 -0.000000085 5 1 0.000000048 -0.000000059 0.000000085 6 7 -0.000000403 0.000000338 -0.000000351 7 7 -0.000000787 0.000000375 -0.000000446 8 7 -0.000000306 0.000000299 -0.000000351 9 7 0.000000245 -0.000000037 -0.000000025 10 7 0.000001006 -0.000000218 0.000000313 11 6 -0.000000734 0.000000420 -0.000000370 12 6 -0.000000482 0.000000324 -0.000000405 13 6 -0.000000291 0.000000256 -0.000000269 14 6 -0.000000140 0.000000185 -0.000000148 15 6 -0.000000427 -0.000000110 0.000000109 16 6 -0.000000487 -0.000000148 0.000000088 17 6 -0.000000704 -0.000000355 0.000000211 18 6 -0.000000891 -0.000000252 0.000000250 19 6 -0.000000848 -0.000000196 0.000000131 20 6 -0.000000634 0.000000023 -0.000000063 21 6 -0.000000121 0.000000060 -0.000000144 22 6 0.000000105 0.000000061 0.000000081 23 6 0.000000603 0.000000019 0.000000036 24 6 0.000000522 -0.000000084 0.000000181 25 6 0.000000600 -0.000000073 0.000000108 26 6 0.000000898 -0.000000101 0.000000101 27 6 0.000000968 -0.000000142 0.000000230 28 6 0.000000826 -0.000000172 0.000000191 29 6 0.000000550 -0.000000108 0.000000176 30 6 0.000000452 -0.000000154 0.000000117 31 6 0.000000907 -0.000000191 0.000000282 32 1 -0.000000924 0.000000375 -0.000000432 33 1 -0.000000123 0.000000347 -0.000000317 34 1 -0.000000334 -0.000000186 0.000000171 35 1 -0.000001077 -0.000000421 0.000000319 36 1 -0.000000228 0.000000076 -0.000000072 37 1 0.000000840 -0.000000054 0.000000104 38 1 0.000001005 -0.000000075 0.000000160 39 1 0.000001192 -0.000000147 0.000000235 40 1 0.000000414 -0.000000159 0.000000188 41 1 0.000000235 -0.000000088 0.000000108 42 1 -0.000000404 0.000000348 -0.000000364 43 1 -0.000000091 0.000000399 -0.000000366 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001192 RMS 0.000000412 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000082 RMS 0.000000021 Search for a local minimum. Step number 34 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 34 DE= 8.64D-12 DEPred=-5.16D-12 R=-1.68D+00 Trust test=-1.68D+00 RLast= 1.05D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00073 0.00317 0.00412 0.00502 0.00917 Eigenvalues --- 0.01236 0.01497 0.01543 0.01709 0.01796 Eigenvalues --- 0.01826 0.01876 0.01957 0.02031 0.02070 Eigenvalues --- 0.02074 0.02075 0.02138 0.02143 0.02166 Eigenvalues --- 0.02179 0.02183 0.02209 0.02216 0.02221 Eigenvalues --- 0.02296 0.02302 0.02375 0.02489 0.02512 Eigenvalues --- 0.02535 0.03289 0.03942 0.04746 0.04865 Eigenvalues --- 0.05525 0.06191 0.06453 0.07240 0.07403 Eigenvalues --- 0.07961 0.08258 0.09475 0.12594 0.12855 Eigenvalues --- 0.15582 0.15694 0.15810 0.15951 0.15972 Eigenvalues --- 0.15988 0.16002 0.16006 0.16013 0.16132 Eigenvalues --- 0.16244 0.16488 0.19084 0.20885 0.22039 Eigenvalues --- 0.22527 0.22934 0.23304 0.23549 0.23710 Eigenvalues --- 0.23894 0.24304 0.24430 0.24846 0.24914 Eigenvalues --- 0.25076 0.25087 0.25245 0.25869 0.26085 Eigenvalues --- 0.27318 0.28283 0.32122 0.33412 0.34230 Eigenvalues --- 0.34352 0.34719 0.34955 0.35232 0.35318 Eigenvalues --- 0.35367 0.35380 0.35460 0.35543 0.35733 Eigenvalues --- 0.35828 0.35922 0.36335 0.36755 0.39444 Eigenvalues --- 0.40256 0.40647 0.40968 0.41839 0.42472 Eigenvalues --- 0.43340 0.43840 0.44689 0.45511 0.45852 Eigenvalues --- 0.46335 0.46661 0.46796 0.47220 0.49068 Eigenvalues --- 0.49341 0.51209 0.51696 0.52404 0.52452 Eigenvalues --- 0.53495 0.54226 0.54469 0.55706 0.56961 Eigenvalues --- 0.60285 0.66194 1.26797 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 34 33 32 31 30 29 28 27 26 25 RFO step: Lambda=-7.38072055D-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= 7.31775202D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002721 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 3.34963 0.00000 0.00000 -0.00000 -0.00000 3.34963 R2 3.19905 -0.00000 0.00000 -0.00000 -0.00000 3.19905 R3 2.53523 -0.00000 0.00000 -0.00000 -0.00000 2.53523 R4 2.57473 -0.00000 0.00000 -0.00000 -0.00000 2.57473 R5 1.82570 -0.00000 0.00000 -0.00000 -0.00000 1.82570 R6 2.66165 0.00000 0.00000 0.00000 0.00000 2.66165 R7 2.56728 0.00000 0.00000 0.00000 0.00000 2.56728 R8 2.49074 -0.00000 0.00000 -0.00000 -0.00000 2.49074 R9 2.55151 0.00000 0.00000 0.00000 0.00000 2.55151 R10 2.49369 -0.00000 0.00000 -0.00000 -0.00000 2.49369 R11 2.54650 -0.00000 0.00000 -0.00000 -0.00000 2.54650 R12 2.71952 0.00000 0.00000 0.00000 0.00000 2.71952 R13 2.52869 -0.00000 0.00000 -0.00000 -0.00000 2.52869 R14 2.53698 0.00000 0.00000 0.00000 0.00000 2.53698 R15 2.19544 0.00000 0.00000 0.00000 0.00000 2.19544 R16 2.04366 -0.00000 0.00000 -0.00000 -0.00000 2.04366 R17 2.04156 -0.00000 0.00000 0.00000 0.00000 2.04156 R18 2.92169 -0.00000 0.00000 -0.00000 -0.00000 2.92169 R19 2.05654 0.00000 0.00000 0.00000 0.00000 2.05654 R20 2.06608 0.00000 0.00000 0.00000 0.00000 2.06608 R21 2.96324 -0.00000 0.00000 -0.00000 -0.00000 2.96324 R22 2.78663 -0.00000 0.00000 -0.00000 -0.00000 2.78663 R23 2.64204 0.00000 0.00000 0.00000 0.00000 2.64204 R24 2.63674 0.00000 0.00000 0.00000 0.00000 2.63674 R25 2.62110 -0.00000 0.00000 -0.00000 -0.00000 2.62110 R26 2.04756 0.00000 0.00000 0.00000 0.00000 2.04756 R27 2.64241 0.00000 0.00000 0.00000 0.00000 2.64241 R28 2.59762 0.00000 0.00000 -0.00000 -0.00000 2.59762 R29 2.05770 0.00000 0.00000 0.00000 0.00000 2.05770 R30 2.57805 -0.00000 0.00000 -0.00000 -0.00000 2.57805 R31 2.61849 0.00000 0.00000 0.00000 0.00000 2.61849 R32 2.05040 0.00000 0.00000 0.00000 0.00000 2.05040 R33 2.63972 -0.00000 0.00000 -0.00000 -0.00000 2.63972 R34 2.04346 -0.00000 0.00000 -0.00000 -0.00000 2.04346 R35 2.78015 -0.00000 0.00000 -0.00000 -0.00000 2.78015 R36 2.64716 -0.00000 0.00000 -0.00000 -0.00000 2.64716 R37 2.64797 -0.00000 0.00000 0.00000 0.00000 2.64797 R38 2.61788 0.00000 0.00000 0.00000 0.00000 2.61788 R39 2.05026 -0.00000 0.00000 -0.00000 -0.00000 2.05026 R40 2.64718 0.00000 0.00000 -0.00000 -0.00000 2.64718 R41 2.04947 0.00000 0.00000 0.00000 0.00000 2.04947 R42 2.64765 0.00000 0.00000 0.00000 0.00000 2.64765 R43 2.70205 0.00000 0.00000 0.00000 0.00000 2.70205 R44 2.61718 0.00000 0.00000 0.00000 0.00000 2.61718 R45 2.04972 0.00000 0.00000 -0.00000 -0.00000 2.04972 R46 2.04894 0.00000 0.00000 -0.00000 -0.00000 2.04894 A1 1.55433 -0.00000 0.00000 -0.00000 -0.00000 1.55433 A2 1.89892 -0.00000 0.00000 -0.00000 -0.00000 1.89892 A3 1.78666 0.00000 0.00000 -0.00000 -0.00000 1.78666 A4 1.78443 -0.00000 0.00000 -0.00000 -0.00000 1.78443 A5 1.91566 0.00000 0.00000 0.00000 0.00000 1.91566 A6 2.10921 -0.00000 0.00000 -0.00000 -0.00000 2.10921 A7 2.25738 0.00000 0.00000 -0.00000 -0.00000 2.25738 A8 1.95915 0.00000 0.00000 0.00000 0.00000 1.95915 A9 2.01219 0.00000 0.00000 0.00000 0.00000 2.01219 A10 2.15049 -0.00000 0.00000 -0.00000 -0.00000 2.15049 A11 2.12048 -0.00000 0.00000 0.00000 0.00000 2.12049 A12 1.92582 -0.00000 0.00000 -0.00000 -0.00000 1.92582 A13 2.21596 0.00000 0.00000 0.00000 0.00000 2.21596 A14 2.14141 -0.00000 0.00000 -0.00000 -0.00000 2.14141 A15 1.95987 -0.00000 0.00000 -0.00000 -0.00000 1.95987 A16 1.87668 -0.00000 0.00000 -0.00000 -0.00000 1.87668 A17 1.91114 0.00000 0.00000 0.00000 0.00000 1.91114 A18 1.91981 0.00000 0.00000 0.00000 0.00000 1.91981 A19 1.88204 0.00000 0.00000 0.00000 0.00000 1.88204 A20 1.91428 -0.00000 0.00000 -0.00000 -0.00000 1.91428 A21 1.83799 -0.00000 0.00000 -0.00000 -0.00000 1.83799 A22 1.94782 -0.00000 0.00000 -0.00000 -0.00000 1.94782 A23 1.95707 0.00000 0.00000 0.00000 0.00000 1.95707 A24 1.92966 0.00000 0.00000 0.00000 0.00000 1.92966 A25 1.95192 0.00000 0.00000 0.00000 0.00000 1.95192 A26 1.84173 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2.04375 A45 2.00842 0.00000 0.00000 -0.00000 -0.00000 2.00842 A46 1.96570 0.00000 0.00000 -0.00000 -0.00000 1.96570 A47 2.18988 -0.00000 0.00000 -0.00000 -0.00000 2.18988 A48 2.12643 0.00000 0.00000 0.00000 0.00000 2.12643 A49 1.94549 0.00000 0.00000 0.00000 0.00000 1.94550 A50 2.10110 -0.00000 0.00000 -0.00000 -0.00000 2.10110 A51 2.23655 -0.00000 0.00000 0.00000 0.00000 2.23655 A52 2.00004 -0.00000 0.00000 -0.00000 -0.00000 2.00004 A53 2.09296 -0.00000 0.00000 -0.00000 -0.00000 2.09296 A54 2.19012 0.00000 0.00000 0.00000 0.00000 2.19012 A55 2.12416 -0.00000 0.00000 0.00000 0.00000 2.12416 A56 2.08058 -0.00000 0.00000 -0.00000 -0.00000 2.08058 A57 2.07845 0.00000 0.00000 -0.00000 -0.00000 2.07845 A58 2.10644 0.00000 0.00000 0.00000 0.00000 2.10644 A59 2.10604 0.00000 0.00000 0.00000 0.00000 2.10604 A60 2.07068 -0.00000 0.00000 -0.00000 -0.00000 2.07068 A61 2.09037 -0.00000 0.00000 0.00000 0.00000 2.09037 A62 2.10123 0.00000 0.00000 -0.00000 -0.00000 2.10123 A63 2.09158 0.00000 0.00000 0.00000 0.00000 2.09158 A64 2.09427 -0.00000 0.00000 -0.00000 -0.00000 2.09427 A65 2.09288 0.00000 0.00000 0.00000 0.00000 2.09288 A66 2.09603 0.00000 0.00000 0.00000 0.00000 2.09603 A67 2.09058 -0.00000 0.00000 -0.00000 -0.00000 2.09058 A68 2.09131 0.00000 0.00000 0.00000 0.00000 2.09131 A69 2.10130 0.00000 0.00000 0.00000 0.00000 2.10130 A70 2.10625 0.00000 0.00000 0.00000 0.00000 2.10625 A71 2.07559 -0.00000 0.00000 -0.00000 -0.00000 2.07559 A72 2.10135 -0.00000 0.00000 -0.00000 -0.00000 2.10135 A73 3.14040 0.00000 0.00000 0.00000 0.00000 3.14040 A74 3.14141 0.00000 0.00000 0.00000 0.00000 3.14141 D1 -0.00442 0.00000 0.00000 0.00000 0.00000 -0.00442 D2 3.08563 0.00000 0.00000 0.00000 0.00000 3.08563 D3 -0.00207 -0.00000 0.00000 -0.00000 -0.00000 -0.00208 D4 3.13046 -0.00000 0.00000 0.00000 0.00000 3.13047 D5 -2.88179 -0.00000 0.00000 0.00000 0.00000 -2.88179 D6 -0.78736 0.00000 0.00000 0.00000 0.00000 -0.78735 D7 1.27476 -0.00000 0.00000 -0.00000 -0.00000 1.27476 D8 0.00288 0.00000 0.00000 0.00000 0.00000 0.00289 D9 3.13743 0.00000 0.00000 0.00000 0.00000 3.13743 D10 -0.00579 -0.00000 0.00000 -0.00000 -0.00000 -0.00579 D11 3.13507 0.00000 0.00000 0.00000 0.00000 3.13507 D12 -0.00475 -0.00000 0.00000 -0.00000 -0.00000 -0.00476 D13 -3.10412 -0.00000 0.00000 -0.00000 -0.00000 -3.10413 D14 0.00114 0.00000 0.00000 0.00000 0.00000 0.00114 D15 -3.13354 0.00000 0.00000 0.00000 0.00000 -3.13354 D16 0.00701 0.00000 0.00000 0.00000 0.00000 0.00702 D17 -3.13389 0.00000 0.00000 0.00000 0.00000 -3.13388 D18 3.10173 0.00000 0.00000 0.00000 0.00000 3.10174 D19 -0.03916 -0.00000 0.00000 -0.00000 -0.00000 -0.03916 D20 1.78405 -0.00000 0.00000 -0.00000 -0.00000 1.78405 D21 -0.33015 -0.00000 0.00000 -0.00000 -0.00000 -0.33015 D22 -2.40900 -0.00000 0.00000 -0.00000 -0.00000 -2.40901 D23 -1.30616 0.00000 0.00000 -0.00000 -0.00000 -1.30616 D24 2.86283 0.00000 0.00000 -0.00000 -0.00000 2.86283 D25 0.78397 0.00000 0.00000 -0.00000 -0.00000 0.78397 D26 0.00993 -0.00000 0.00000 -0.00000 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-3.10948 0.00000 0.00000 0.00000 0.00000 -3.10948 D64 0.10618 0.00000 0.00000 0.00000 0.00000 0.10618 D65 0.10067 0.00000 0.00000 0.00000 0.00000 0.10068 D66 -2.96685 0.00000 0.00000 0.00000 0.00000 -2.96685 D67 -0.04310 -0.00000 0.00000 -0.00000 -0.00000 -0.04310 D68 3.02085 -0.00000 0.00000 -0.00000 -0.00000 3.02085 D69 3.04658 0.00000 0.00000 0.00000 0.00000 3.04658 D70 -0.04751 -0.00000 0.00000 -0.00000 -0.00000 -0.04751 D71 0.08375 -0.00000 0.00000 0.00000 0.00000 0.08376 D72 -3.11385 -0.00000 0.00000 0.00000 0.00000 -3.11384 D73 -3.07378 -0.00000 0.00000 0.00000 0.00000 -3.07378 D74 0.01180 -0.00000 0.00000 0.00000 0.00000 0.01180 D75 0.00832 0.00000 0.00000 0.00000 0.00000 0.00832 D76 3.13808 0.00000 0.00000 0.00000 0.00000 3.13808 D77 -3.12334 0.00000 0.00000 -0.00000 -0.00000 -3.12334 D78 0.00642 -0.00000 0.00000 -0.00000 -0.00000 0.00641 D79 -3.06492 -0.00000 0.00000 -0.00004 -0.00004 -3.06496 D80 0.07618 -0.00000 0.00000 -0.00004 -0.00004 0.07614 D81 0.08909 -0.00000 0.00000 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0.00151 D100 -3.14085 0.00000 0.00000 -0.00000 -0.00000 -3.14085 D101 -3.14129 0.00000 0.00000 0.00000 0.00000 -3.14129 D102 -0.00045 0.00000 0.00000 0.00000 0.00000 -0.00045 D103 0.00063 -0.00000 0.00000 -0.00000 -0.00000 0.00063 D104 3.14129 -0.00000 0.00000 -0.00000 -0.00000 3.14129 D105 -3.14019 -0.00000 0.00000 -0.00000 -0.00000 -3.14020 D106 0.00046 0.00000 0.00000 -0.00000 -0.00000 0.00046 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000166 0.000006 NO RMS Displacement 0.000027 0.000004 NO Predicted change in Energy=-3.696109D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.191406 5.345260 7.724055 2 9 0 -0.334192 7.412732 1.482935 3 9 0 2.978266 10.160497 4.813257 4 8 0 2.743906 5.924565 5.047905 5 1 0 1.795060 5.746327 5.011791 6 7 0 5.128403 6.101767 1.595806 7 7 0 4.904535 8.157289 2.514192 8 7 0 4.749501 7.197762 3.451379 9 7 0 1.894241 7.714410 8.751845 10 7 0 -0.119097 9.172626 15.934201 11 6 0 5.129639 7.449348 1.423548 12 6 0 4.881045 5.982166 2.884894 13 6 0 4.434565 7.540341 4.813174 14 6 0 2.941062 7.315867 5.144027 15 6 0 2.029994 8.099023 4.136308 16 6 0 1.211854 7.396919 3.246140 17 6 0 0.446072 8.101749 2.329279 18 6 0 0.411176 9.499609 2.324508 19 6 0 1.256958 10.161025 3.182825 20 6 0 2.069579 9.491091 4.050007 21 6 0 2.590795 7.835698 6.478790 22 6 0 2.218869 7.113335 7.601235 23 6 0 1.743242 5.493101 9.349811 24 6 0 1.636307 6.832742 9.730860 25 6 0 1.262153 7.312343 11.070411 26 6 0 1.073389 6.430194 12.142075 27 6 0 0.717854 6.904550 13.394155 28 6 0 0.546157 8.280423 13.593687 29 6 0 0.735409 9.171508 12.529182 30 6 0 1.090405 8.686946 11.281276 31 6 0 0.179219 8.773390 14.884751 32 1 0 5.307526 7.924298 0.468386 33 1 0 4.788318 5.063702 3.446124 34 1 0 1.203760 6.314430 3.199569 35 1 0 -0.324407 10.005353 1.700950 36 1 0 2.608459 8.912610 6.610056 37 1 0 1.569919 4.611623 9.951711 38 1 0 1.209055 5.361900 12.009943 39 1 0 0.574046 6.217323 14.220744 40 1 0 0.602414 10.236367 12.686935 41 1 0 1.239121 9.367513 10.450424 42 1 0 4.694093 8.587509 4.956088 43 1 0 5.024925 6.918766 5.491758 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.043058 0.000000 3 F 5.681409 5.441841 0.000000 4 O 2.793318 4.939468 4.248895 0.000000 5 H 2.770257 4.445609 4.574308 0.966117 0.000000 6 N 6.837667 5.618835 5.607884 4.199311 4.786069 7 N 6.512392 5.390928 3.606806 4.009124 4.660426 8 N 5.313320 5.455723 3.710765 2.862226 3.642838 9 N 2.599526 7.608810 4.761400 4.200553 4.227434 10 N 9.348457 14.559622 11.586413 11.715721 11.606144 11 C 7.263387 5.464276 4.844467 4.599202 5.186057 12 C 5.572906 5.586654 4.979719 3.041266 3.755345 13 C 4.280581 5.817888 2.997670 2.350353 3.197643 14 C 3.331939 4.913275 2.864038 1.408486 1.947887 15 C 4.525615 3.619498 2.367943 2.463523 2.521278 16 C 5.022006 2.345080 3.635029 2.785923 2.486384 17 C 6.304605 1.341587 4.101292 4.172661 3.816235 18 C 7.041516 2.370416 3.636014 5.063543 4.819103 19 C 6.684876 3.602013 2.370909 4.861804 4.808766 20 C 5.540883 4.085039 1.362486 3.764389 3.876034 21 C 2.812913 5.804569 2.885971 2.392343 2.674089 22 C 1.772548 6.636366 4.199370 2.865018 2.958639 23 C 1.692865 8.359932 6.624968 4.437779 4.345714 24 C 2.558907 8.499855 6.087498 4.897104 4.845113 25 C 3.991369 9.719984 7.085832 6.355478 6.280388 26 C 4.684650 10.796478 8.441286 7.305719 7.199267 27 C 6.062406 11.968384 9.452115 8.644370 8.530292 28 C 6.765693 12.173669 9.302999 9.132938 9.034951 29 C 6.312634 11.236410 8.095926 8.399178 8.328619 30 C 5.003288 9.983015 6.897148 7.015677 6.960620 31 C 8.190026 13.480491 10.544843 10.557317 10.452243 32 H 8.307008 5.754997 5.413311 5.616323 6.141946 33 H 5.012377 5.967592 5.578769 2.736131 3.446285 34 H 4.731354 2.553115 4.532670 2.437292 1.989101 35 H 8.020198 2.601789 4.540724 6.104873 5.795956 36 H 3.760441 6.098869 2.218664 3.374474 3.638876 37 H 2.426298 9.120966 7.692670 5.210506 5.073565 38 H 4.397059 10.835379 8.828870 7.151387 7.033159 39 H 6.751542 12.825977 10.479968 9.430534 9.301481 40 H 7.146888 11.592228 8.224672 9.029529 8.971661 41 H 4.951612 9.311947 5.952404 6.580690 6.557499 42 H 4.943406 6.223065 2.332114 3.301959 4.059533 43 H 3.935467 6.710797 3.893327 2.527547 3.469440 6 7 8 9 10 6 N 0.000000 7 N 2.262459 0.000000 8 N 2.188132 1.350203 0.000000 9 N 8.016814 6.940197 6.042712 0.000000 10 N 15.574209 14.365390 13.543418 7.600405 0.000000 11 C 1.358547 1.319605 2.078437 8.015111 15.526686 12 C 1.318043 2.206611 1.347547 6.807553 14.334046 13 C 3.591985 2.426276 1.439107 4.690062 12.127549 14 C 4.341471 3.388104 2.479810 3.777701 11.368376 15 C 4.476976 3.301157 2.945694 4.633523 12.039996 16 C 4.443014 3.840547 3.549188 5.556909 12.880662 17 C 5.144135 4.462641 4.538260 6.595194 13.658701 18 C 5.859058 4.693408 5.038790 6.833526 13.623945 19 C 5.829604 4.215073 4.588126 6.116048 12.863439 20 C 5.183340 3.489231 3.577666 5.029376 12.088251 21 C 5.769705 4.601614 3.772557 2.380478 9.926514 22 C 6.749357 5.846422 4.861330 1.338126 8.896353 23 C 8.482593 7.988577 6.836297 2.305337 7.769260 24 C 8.883026 8.032188 7.018340 1.342512 6.858421 25 C 10.304441 9.337546 8.379998 2.436584 5.387482 26 C 11.303751 10.505078 9.467373 3.717078 4.829407 27 C 12.621348 11.724813 10.733077 4.857036 3.506635 28 C 13.026613 11.906545 11.032074 5.057779 2.591640 29 C 12.176223 10.895424 10.120035 4.211211 3.510604 30 C 10.807261 9.575483 8.770059 2.826658 4.832028 31 C 14.430108 13.256655 12.413382 6.455638 1.161778 32 H 2.150530 2.098097 3.120496 8.961600 16.437701 33 H 2.148700 3.233000 2.134420 6.599441 14.032750 34 H 4.245008 4.190657 3.662781 5.767537 13.118312 35 H 6.706875 5.605224 6.057318 7.738600 14.259068 36 H 6.276436 4.755899 4.183539 2.555983 9.718377 37 H 9.203504 8.888650 7.684541 3.342477 7.710104 38 H 11.151813 10.565986 9.442149 4.076640 5.628980 39 H 13.421795 12.631705 11.592019 5.821773 3.485713 40 H 12.672514 11.239017 10.570096 4.849125 3.492401 41 H 10.207638 8.825173 8.125098 2.459086 5.652835 42 H 4.202264 2.488419 2.049051 4.796796 12.001173 43 H 3.982039 3.227124 2.077701 4.589379 11.856874 11 12 13 14 15 11 C 0.000000 12 C 2.085654 0.000000 13 C 3.461354 2.519031 0.000000 14 C 4.318525 3.262817 1.546093 0.000000 15 C 4.170005 3.765051 2.559733 1.568080 0.000000 16 C 4.321300 3.949049 3.586368 2.568795 1.398107 17 C 4.814746 4.946749 4.732123 3.842577 2.402951 18 C 5.222949 5.715433 5.120532 4.372499 2.804432 19 C 5.044394 5.539461 4.429809 3.844144 2.399702 20 C 4.520063 4.644823 3.159274 2.586109 1.395302 21 C 5.670139 4.647248 2.502199 1.474620 2.423027 22 C 6.837346 5.532684 3.586771 2.569134 3.607349 23 C 8.838566 7.202787 5.658223 4.737707 5.835552 24 C 9.032996 7.623586 5.702156 4.793207 5.749562 25 C 10.394142 9.048118 7.019202 6.159608 7.020700 26 C 11.505593 10.019699 8.138963 7.296937 8.233613 27 C 12.769342 11.341407 9.372908 8.554323 9.426357 28 C 13.031165 11.779282 9.631451 8.835309 9.574794 29 C 12.066905 10.971348 8.710984 7.927725 8.559585 30 C 10.724825 9.601251 7.371191 6.555197 7.230425 31 C 14.403601 13.186912 11.002956 10.229068 10.927449 32 H 1.081460 3.129421 4.448221 5.275601 4.922032 33 H 3.146207 1.080349 2.850914 3.371569 4.159072 34 H 4.455874 3.705650 3.813749 2.793208 2.178283 35 H 6.029654 6.684645 6.197583 5.454484 3.886936 36 H 5.949567 5.256327 2.906298 2.193046 2.667578 37 H 9.667154 7.923500 6.571769 5.683907 6.796509 38 H 11.480427 9.855697 8.181871 7.345655 8.376151 39 H 13.639632 12.128769 10.254578 9.444382 10.361295 40 H 12.455004 11.510209 9.162426 8.419860 8.928574 41 H 10.014988 9.053255 6.732608 5.938325 6.488652 42 H 3.736837 3.333557 1.088274 2.173824 2.829855 43 H 4.104000 2.773745 1.093324 2.149672 3.492830 16 17 18 19 20 16 C 0.000000 17 C 1.387027 0.000000 18 C 2.431419 1.398303 0.000000 19 C 2.765199 2.372065 1.374601 0.000000 20 C 2.401551 2.743528 2.393265 1.364247 0.000000 21 C 3.541756 4.678576 4.977691 4.248489 2.985127 22 C 4.478989 5.649185 6.066787 5.453076 4.276357 23 C 6.415738 7.601024 8.196426 7.749691 6.646679 24 C 6.523040 7.603319 7.966630 7.355144 6.287021 25 C 7.824889 8.814564 9.055336 8.386241 7.394927 26 C 8.949379 9.973896 10.307496 9.706749 8.708792 27 C 10.171955 11.132773 11.373894 10.731567 9.789303 28 C 10.406510 11.266269 11.335741 10.603205 9.740038 29 C 9.463140 10.259928 10.215094 9.413052 8.589444 30 C 8.138939 8.994213 9.019172 8.233199 7.341436 31 C 11.765129 12.576255 12.583358 11.833094 11.021807 32 H 4.976805 5.208469 5.468185 5.364535 5.076136 33 H 4.274926 5.415919 6.332035 6.206652 5.230487 34 H 1.083521 2.127441 3.396953 3.847000 3.400597 35 H 3.398770 2.147589 1.088890 2.172764 3.393184 36 H 3.945092 4.863997 4.851654 3.889860 2.679344 37 H 7.269853 8.458457 9.132871 8.758518 7.673915 38 H 8.996975 10.089806 10.562429 10.047483 9.008402 39 H 11.056228 12.040531 12.341814 11.741159 10.788794 40 H 9.877372 10.576487 10.390345 9.526920 8.792299 41 H 7.468982 8.257366 8.169055 7.310813 6.455252 42 H 4.058007 5.018144 5.108867 4.175442 2.919849 43 H 4.450949 5.689167 6.162703 5.480966 4.174874 21 22 23 24 25 21 C 0.000000 22 C 1.385647 0.000000 23 C 3.801166 2.430822 0.000000 24 C 3.534533 2.225627 1.396879 0.000000 25 C 4.808552 3.604177 2.549814 1.471191 0.000000 26 C 6.029159 4.732657 3.020527 2.508561 1.400816 27 C 7.224764 5.987868 4.404580 3.777359 2.421227 28 C 7.416203 6.330051 5.216575 4.266806 2.795845 29 C 6.467927 5.542688 4.965360 3.756600 2.421149 30 C 5.102907 4.158412 3.789116 2.477876 1.401248 31 C 8.795177 7.743743 6.621330 5.696648 4.225706 32 H 6.596472 7.815049 9.873933 10.023112 11.364087 33 H 4.659414 5.297925 6.656606 7.250006 8.695975 34 H 3.871875 4.587304 6.228251 6.566089 7.934066 35 H 6.002796 7.045947 9.118150 8.853774 9.877058 36 H 1.085026 2.090839 4.466307 3.874319 4.926273 37 H 4.847476 3.493485 1.081355 2.233059 2.939405 38 H 6.214703 4.850151 2.716408 2.745932 2.165588 39 H 8.162369 6.879403 5.061374 4.654696 3.405461 40 H 6.946793 6.183090 5.910707 4.625146 3.405631 41 H 4.466247 3.762859 4.059132 2.664694 2.146774 42 H 2.703277 3.911103 6.130880 5.935294 7.126655 43 H 2.782083 3.515921 5.261800 5.427718 6.740529 26 27 28 29 30 26 C 0.000000 27 C 1.385324 0.000000 28 C 2.410083 1.400829 0.000000 29 C 2.789065 2.426435 1.401078 0.000000 30 C 2.415408 2.789263 2.410127 1.384952 0.000000 31 C 3.716501 2.450422 1.429862 2.452865 3.717898 32 H 12.507409 13.754289 13.966781 12.958495 11.631179 33 H 9.554453 10.905078 11.459331 10.761138 9.391063 34 H 8.944206 10.223206 10.598833 9.768517 8.423519 35 H 11.124419 12.142171 12.048670 10.911879 9.773563 36 H 6.254764 7.323298 7.309162 6.213807 4.916880 37 H 2.889885 4.223026 5.269931 5.303990 4.313460 38 H 1.084950 2.130044 3.386068 3.873895 3.406019 39 H 2.148377 1.084533 2.156470 3.408025 3.873776 40 H 3.873712 3.408005 2.156636 1.084665 2.148189 41 H 3.393670 3.873430 3.397361 2.147877 1.084252 42 H 8.330782 9.478597 9.586855 8.565278 7.280416 43 H 7.751133 8.999941 9.357068 8.544011 7.219794 31 32 33 34 35 31 C 0.000000 32 H 15.324884 0.000000 33 H 12.878189 4.161671 0.000000 34 H 11.984976 5.185743 3.804493 0.000000 35 H 13.250810 6.129329 7.321578 4.266622 0.000000 36 H 8.625031 6.780991 5.438414 4.511667 5.821951 37 H 6.602214 10.718068 7.272217 6.973167 10.037721 38 H 4.578574 12.512829 9.286499 8.861718 11.410017 39 H 2.670257 14.644008 11.626839 11.039578 13.111126 40 H 2.673909 13.295739 11.387311 10.283644 11.027430 41 H 4.597784 10.875472 8.954319 7.867495 8.910935 42 H 10.908574 4.577730 3.834851 4.520472 6.147483 43 H 10.730741 5.130811 2.771618 4.496738 7.246557 36 37 38 39 40 36 H 0.000000 37 H 5.544702 0.000000 38 H 6.612462 2.220239 0.000000 39 H 8.326223 4.668477 2.454104 0.000000 40 H 6.534907 6.328923 4.958504 4.301871 0.000000 41 H 4.102494 4.793395 4.298598 4.957957 2.482394 42 H 2.681636 7.108051 8.503348 10.412802 8.900931 43 H 3.326456 6.095175 7.711773 9.823317 9.073899 41 42 43 41 H 0.000000 42 H 6.537047 0.000000 43 H 6.702018 1.783562 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): 0.3177098 0.0584339 0.0553671 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 2805.3616657498 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 : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.92D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-102033.chk" B after Tr= 0.000039 -0.000022 0.000013 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= 36834048. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 554. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2286 394. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 365. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2891 283. Error on total polarization charges = 0.00580 SCF Done: E(RPBE1PBE) = -1753.08832305 A.U. after 5 cycles NFock= 5 Conv=0.25D-08 -V/T= 2.0069 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 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 0.000000393 0.000000011 0.000000010 2 9 -0.000000722 -0.000000414 0.000000352 3 9 -0.000000618 0.000000115 -0.000000138 4 8 0.000000001 0.000000081 -0.000000051 5 1 -0.000000004 -0.000000079 0.000000076 6 7 -0.000000664 0.000000363 -0.000000450 7 7 -0.000000531 0.000000298 -0.000000331 8 7 -0.000000583 0.000000340 -0.000000346 9 7 0.000000227 -0.000000034 0.000000062 10 7 0.000001007 -0.000000229 0.000000290 11 6 -0.000000717 0.000000357 -0.000000427 12 6 -0.000000097 0.000000373 -0.000000310 13 6 -0.000000315 0.000000323 -0.000000336 14 6 -0.000000191 0.000000058 -0.000000069 15 6 -0.000000450 0.000000000 -0.000000009 16 6 -0.000000485 -0.000000190 0.000000136 17 6 -0.000000710 -0.000000269 0.000000215 18 6 -0.000000892 -0.000000331 0.000000200 19 6 -0.000000887 -0.000000151 0.000000070 20 6 -0.000000723 -0.000000082 0.000000038 21 6 -0.000000090 0.000000026 -0.000000036 22 6 0.000000193 0.000000026 -0.000000016 23 6 0.000000665 -0.000000042 0.000000117 24 6 0.000000450 -0.000000030 0.000000026 25 6 0.000000616 -0.000000093 0.000000138 26 6 0.000000880 -0.000000091 0.000000159 27 6 0.000001001 -0.000000164 0.000000198 28 6 0.000000812 -0.000000158 0.000000214 29 6 0.000000536 -0.000000133 0.000000149 30 6 0.000000444 -0.000000108 0.000000130 31 6 0.000000916 -0.000000182 0.000000291 32 1 -0.000000936 0.000000377 -0.000000439 33 1 -0.000000108 0.000000334 -0.000000332 34 1 -0.000000324 -0.000000170 0.000000135 35 1 -0.000001051 -0.000000418 0.000000317 36 1 -0.000000226 0.000000060 -0.000000086 37 1 0.000000850 -0.000000044 0.000000113 38 1 0.000001023 -0.000000075 0.000000159 39 1 0.000001197 -0.000000144 0.000000241 40 1 0.000000406 -0.000000155 0.000000189 41 1 0.000000222 -0.000000096 0.000000109 42 1 -0.000000413 0.000000335 -0.000000365 43 1 -0.000000102 0.000000399 -0.000000390 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001197 RMS 0.000000412 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000109 RMS 0.000000020 Search for a local minimum. Step number 35 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 35 DE= -1.96D-11 DEPred=-3.70D-12 R= 5.29D+00 Trust test= 5.29D+00 RLast= 8.61D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00076 0.00321 0.00409 0.00492 0.00907 Eigenvalues --- 0.01234 0.01495 0.01544 0.01715 0.01796 Eigenvalues --- 0.01826 0.01882 0.01949 0.02031 0.02072 Eigenvalues --- 0.02075 0.02086 0.02138 0.02143 0.02172 Eigenvalues --- 0.02179 0.02183 0.02209 0.02216 0.02225 Eigenvalues --- 0.02297 0.02301 0.02374 0.02488 0.02512 Eigenvalues --- 0.02536 0.03350 0.03929 0.04747 0.04865 Eigenvalues --- 0.05524 0.06199 0.06446 0.07251 0.07398 Eigenvalues --- 0.07963 0.08255 0.09470 0.12575 0.12847 Eigenvalues --- 0.15577 0.15683 0.15801 0.15949 0.15973 Eigenvalues --- 0.15988 0.16002 0.16006 0.16014 0.16126 Eigenvalues --- 0.16247 0.16511 0.19088 0.20886 0.22039 Eigenvalues --- 0.22520 0.22931 0.23301 0.23535 0.23694 Eigenvalues --- 0.23897 0.24314 0.24413 0.24850 0.24920 Eigenvalues --- 0.25075 0.25091 0.25251 0.25868 0.26077 Eigenvalues --- 0.27312 0.28275 0.32134 0.33420 0.34216 Eigenvalues --- 0.34356 0.34719 0.34955 0.35233 0.35319 Eigenvalues --- 0.35365 0.35379 0.35460 0.35544 0.35738 Eigenvalues --- 0.35832 0.35924 0.36352 0.36753 0.39384 Eigenvalues --- 0.40300 0.40653 0.40973 0.41839 0.42473 Eigenvalues --- 0.43320 0.43830 0.44679 0.45509 0.45858 Eigenvalues --- 0.46327 0.46658 0.46794 0.47217 0.49047 Eigenvalues --- 0.49331 0.51217 0.51700 0.52416 0.52478 Eigenvalues --- 0.53322 0.54247 0.54470 0.55715 0.56956 Eigenvalues --- 0.60293 0.66164 1.26788 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 35 34 33 32 31 30 29 28 27 26 RFO step: Lambda=-8.85070811D-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= 7.62545671D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002485 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 3.34963 0.00000 0.00000 0.00000 0.00000 3.34963 R2 3.19905 0.00000 0.00000 0.00000 0.00000 3.19905 R3 2.53523 -0.00000 0.00000 0.00000 0.00000 2.53523 R4 2.57473 0.00000 0.00000 0.00000 0.00000 2.57473 R5 1.82570 0.00000 0.00000 0.00000 0.00000 1.82570 R6 2.66165 -0.00000 0.00000 -0.00000 -0.00000 2.66165 R7 2.56728 -0.00000 0.00000 -0.00000 -0.00000 2.56728 R8 2.49074 0.00000 0.00000 0.00000 0.00000 2.49074 R9 2.55151 -0.00000 0.00000 -0.00000 -0.00000 2.55151 R10 2.49369 0.00000 0.00000 0.00000 0.00000 2.49369 R11 2.54650 0.00000 0.00000 0.00000 0.00000 2.54650 R12 2.71952 0.00000 0.00000 -0.00000 -0.00000 2.71952 R13 2.52869 0.00000 0.00000 0.00000 0.00000 2.52869 R14 2.53698 -0.00000 0.00000 -0.00000 -0.00000 2.53698 R15 2.19544 -0.00000 0.00000 -0.00000 -0.00000 2.19544 R16 2.04366 0.00000 0.00000 0.00000 0.00000 2.04366 R17 2.04156 0.00000 0.00000 -0.00000 -0.00000 2.04156 R18 2.92169 0.00000 0.00000 0.00000 0.00000 2.92169 R19 2.05654 -0.00000 0.00000 -0.00000 -0.00000 2.05654 R20 2.06608 -0.00000 0.00000 -0.00000 -0.00000 2.06608 R21 2.96324 0.00000 0.00000 0.00000 0.00000 2.96324 R22 2.78663 0.00000 0.00000 0.00000 0.00000 2.78663 R23 2.64204 0.00000 0.00000 -0.00000 -0.00000 2.64204 R24 2.63674 0.00000 0.00000 -0.00000 -0.00000 2.63674 R25 2.62110 0.00000 0.00000 0.00000 0.00000 2.62110 R26 2.04756 -0.00000 0.00000 -0.00000 -0.00000 2.04756 R27 2.64241 -0.00000 0.00000 -0.00000 -0.00000 2.64241 R28 2.59762 0.00000 0.00000 0.00000 0.00000 2.59762 R29 2.05770 -0.00000 0.00000 -0.00000 -0.00000 2.05770 R30 2.57805 0.00000 0.00000 0.00000 0.00000 2.57805 R31 2.61849 0.00000 0.00000 -0.00000 -0.00000 2.61849 R32 2.05040 -0.00000 0.00000 -0.00000 -0.00000 2.05040 R33 2.63972 -0.00000 0.00000 -0.00000 -0.00000 2.63972 R34 2.04346 -0.00000 0.00000 -0.00000 -0.00000 2.04346 R35 2.78015 0.00000 0.00000 -0.00000 -0.00000 2.78015 R36 2.64716 0.00000 0.00000 -0.00000 -0.00000 2.64716 R37 2.64797 0.00000 0.00000 -0.00000 -0.00000 2.64797 R38 2.61788 0.00000 0.00000 0.00000 0.00000 2.61788 R39 2.05026 -0.00000 0.00000 0.00000 0.00000 2.05026 R40 2.64718 0.00000 0.00000 0.00000 0.00000 2.64718 R41 2.04947 0.00000 0.00000 0.00000 0.00000 2.04947 R42 2.64765 0.00000 0.00000 0.00000 0.00000 2.64765 R43 2.70205 0.00000 0.00000 0.00000 0.00000 2.70205 R44 2.61718 0.00000 0.00000 -0.00000 -0.00000 2.61718 R45 2.04972 0.00000 0.00000 0.00000 0.00000 2.04972 R46 2.04894 -0.00000 0.00000 0.00000 0.00000 2.04894 A1 1.55433 0.00000 0.00000 0.00000 0.00000 1.55433 A2 1.89892 0.00000 0.00000 0.00000 0.00000 1.89892 A3 1.78666 -0.00000 0.00000 -0.00000 -0.00000 1.78666 A4 1.78443 0.00000 0.00000 0.00000 0.00000 1.78443 A5 1.91566 -0.00000 0.00000 -0.00000 -0.00000 1.91566 A6 2.10921 0.00000 0.00000 0.00000 0.00000 2.10921 A7 2.25738 0.00000 0.00000 0.00000 0.00000 2.25738 A8 1.95915 0.00000 0.00000 -0.00000 -0.00000 1.95915 A9 2.01219 -0.00000 0.00000 -0.00000 -0.00000 2.01219 A10 2.15049 0.00000 0.00000 0.00000 0.00000 2.15049 A11 2.12049 0.00000 0.00000 -0.00000 -0.00000 2.12049 A12 1.92582 0.00000 0.00000 0.00000 0.00000 1.92582 A13 2.21596 -0.00000 0.00000 -0.00000 -0.00000 2.21596 A14 2.14141 -0.00000 0.00000 0.00000 0.00000 2.14141 A15 1.95987 0.00000 0.00000 0.00000 0.00000 1.95987 A16 1.87668 -0.00000 0.00000 0.00000 0.00000 1.87668 A17 1.91114 -0.00000 0.00000 -0.00000 -0.00000 1.91114 A18 1.91981 -0.00000 0.00000 -0.00000 -0.00000 1.91981 A19 1.88204 -0.00000 0.00000 -0.00000 -0.00000 1.88204 A20 1.91428 0.00000 0.00000 0.00000 0.00000 1.91428 A21 1.83799 -0.00000 0.00000 0.00000 0.00000 1.83799 A22 1.94782 0.00000 0.00000 0.00000 0.00000 1.94782 A23 1.95707 -0.00000 0.00000 -0.00000 -0.00000 1.95707 A24 1.92966 0.00000 0.00000 -0.00000 -0.00000 1.92966 A25 1.95192 0.00000 0.00000 -0.00000 -0.00000 1.95192 A26 1.84173 -0.00000 0.00000 0.00000 0.00000 1.84173 A27 2.09250 0.00000 0.00000 -0.00000 -0.00000 2.09250 A28 2.11946 -0.00000 0.00000 0.00000 0.00000 2.11946 A29 2.06944 -0.00000 0.00000 0.00000 0.00000 2.06944 A30 2.08147 0.00000 0.00000 -0.00000 -0.00000 2.08147 A31 2.13346 0.00000 0.00000 0.00000 0.00000 2.13346 A32 2.06592 -0.00000 0.00000 -0.00000 -0.00000 2.06592 A33 2.06818 0.00000 0.00000 -0.00000 -0.00000 2.06818 A34 2.09065 -0.00000 0.00000 -0.00000 -0.00000 2.09065 A35 2.12237 0.00000 0.00000 0.00000 0.00000 2.12237 A36 2.05277 0.00000 0.00000 -0.00000 -0.00000 2.05277 A37 2.07501 -0.00000 0.00000 0.00000 0.00000 2.07501 A38 2.15285 -0.00000 0.00000 -0.00000 -0.00000 2.15285 A39 2.12601 -0.00000 0.00000 0.00000 0.00000 2.12601 A40 2.06513 0.00000 0.00000 0.00000 0.00000 2.06513 A41 2.10840 -0.00000 0.00000 -0.00000 -0.00000 2.10840 A42 2.10871 0.00000 0.00000 -0.00000 -0.00000 2.10871 A43 2.23091 0.00000 0.00000 -0.00000 -0.00000 2.23091 A44 2.04375 -0.00000 0.00000 0.00000 0.00000 2.04375 A45 2.00842 0.00000 0.00000 0.00000 0.00000 2.00842 A46 1.96570 -0.00000 0.00000 -0.00000 -0.00000 1.96570 A47 2.18988 0.00000 0.00000 0.00000 0.00000 2.18988 A48 2.12643 0.00000 0.00000 -0.00000 -0.00000 2.12643 A49 1.94550 -0.00000 0.00000 -0.00000 -0.00000 1.94549 A50 2.10110 0.00000 0.00000 0.00000 0.00000 2.10110 A51 2.23655 0.00000 0.00000 -0.00000 -0.00000 2.23655 A52 2.00004 0.00000 0.00000 0.00000 0.00000 2.00004 A53 2.09296 0.00000 0.00000 0.00000 0.00000 2.09296 A54 2.19012 -0.00000 0.00000 -0.00000 -0.00000 2.19012 A55 2.12416 0.00000 0.00000 -0.00000 -0.00000 2.12416 A56 2.08058 -0.00000 0.00000 0.00000 0.00000 2.08058 A57 2.07845 -0.00000 0.00000 0.00000 0.00000 2.07845 A58 2.10644 0.00000 0.00000 -0.00000 -0.00000 2.10644 A59 2.10604 -0.00000 0.00000 -0.00000 -0.00000 2.10604 A60 2.07068 -0.00000 0.00000 0.00000 0.00000 2.07068 A61 2.09037 -0.00000 0.00000 -0.00000 -0.00000 2.09037 A62 2.10123 0.00000 0.00000 0.00000 0.00000 2.10123 A63 2.09158 -0.00000 0.00000 -0.00000 -0.00000 2.09158 A64 2.09427 -0.00000 0.00000 0.00000 0.00000 2.09427 A65 2.09288 0.00000 0.00000 -0.00000 -0.00000 2.09288 A66 2.09603 0.00000 0.00000 -0.00000 -0.00000 2.09603 A67 2.09058 0.00000 0.00000 -0.00000 -0.00000 2.09058 A68 2.09131 -0.00000 0.00000 -0.00000 -0.00000 2.09131 A69 2.10130 0.00000 0.00000 0.00000 0.00000 2.10130 A70 2.10625 0.00000 0.00000 -0.00000 -0.00000 2.10625 A71 2.07559 -0.00000 0.00000 0.00000 0.00000 2.07559 A72 2.10135 -0.00000 0.00000 0.00000 0.00000 2.10135 A73 3.14040 -0.00000 0.00000 -0.00000 -0.00000 3.14040 A74 3.14141 -0.00000 0.00000 -0.00000 -0.00000 3.14141 D1 -0.00442 -0.00000 0.00000 -0.00000 -0.00000 -0.00442 D2 3.08563 -0.00000 0.00000 -0.00000 -0.00000 3.08563 D3 -0.00208 0.00000 0.00000 0.00000 0.00000 -0.00207 D4 3.13047 0.00000 0.00000 -0.00000 -0.00000 3.13046 D5 -2.88179 -0.00000 0.00000 -0.00000 -0.00000 -2.88179 D6 -0.78735 0.00000 0.00000 -0.00000 -0.00000 -0.78736 D7 1.27476 -0.00000 0.00000 0.00000 0.00000 1.27476 D8 0.00289 -0.00000 0.00000 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0.00993 D27 -3.08225 0.00000 0.00000 0.00000 0.00000 -3.08225 D28 -0.01180 0.00000 0.00000 -0.00000 -0.00000 -0.01180 D29 3.14092 -0.00000 0.00000 0.00000 0.00000 3.14092 D30 1.14422 -0.00000 0.00000 -0.00000 -0.00000 1.14422 D31 -0.96217 -0.00000 0.00000 -0.00000 -0.00000 -0.96218 D32 -3.00899 -0.00000 0.00000 -0.00000 -0.00000 -3.00899 D33 -3.04972 0.00000 0.00000 -0.00000 -0.00000 -3.04972 D34 1.12707 -0.00000 0.00000 -0.00000 -0.00000 1.12707 D35 -0.91974 -0.00000 0.00000 -0.00000 -0.00000 -0.91975 D36 -0.96278 0.00000 0.00000 -0.00000 -0.00000 -0.96278 D37 -3.06917 -0.00000 0.00000 -0.00000 -0.00000 -3.06918 D38 1.16720 -0.00000 0.00000 -0.00000 -0.00000 1.16719 D39 -0.05432 -0.00000 0.00000 -0.00000 -0.00000 -0.05432 D40 -3.13074 -0.00000 0.00000 -0.00000 -0.00000 -3.13074 D41 1.98529 -0.00000 0.00000 -0.00000 -0.00000 1.98528 D42 -1.09113 -0.00000 0.00000 -0.00000 -0.00000 -1.09113 D43 -2.18434 0.00000 0.00000 -0.00000 -0.00000 -2.18434 D44 1.02243 0.00000 0.00000 -0.00000 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0.00004 0.00004 0.08909 D82 -3.05303 0.00000 0.00000 0.00004 0.00004 -3.05300 D83 -3.13872 -0.00000 0.00000 0.00000 0.00000 -3.13872 D84 0.00993 0.00000 0.00000 0.00000 0.00000 0.00993 D85 0.00336 -0.00000 0.00000 0.00000 0.00000 0.00336 D86 -3.13117 0.00000 0.00000 0.00000 0.00000 -3.13117 D87 3.13903 -0.00000 0.00000 -0.00000 -0.00000 3.13903 D88 -0.00164 0.00000 0.00000 -0.00000 -0.00000 -0.00164 D89 -0.00304 -0.00000 0.00000 -0.00000 -0.00000 -0.00305 D90 3.13948 0.00000 0.00000 -0.00000 -0.00000 3.13947 D91 -0.00126 0.00000 0.00000 -0.00000 -0.00000 -0.00126 D92 -3.14038 0.00000 0.00000 0.00000 0.00000 -3.14038 D93 3.13341 -0.00000 0.00000 -0.00000 -0.00000 3.13341 D94 -0.00570 -0.00000 0.00000 -0.00000 -0.00000 -0.00570 D95 -0.00119 -0.00000 0.00000 -0.00000 -0.00000 -0.00119 D96 -3.14159 -0.00000 0.00000 -0.00000 -0.00000 -3.14159 D97 3.13794 -0.00000 0.00000 -0.00000 -0.00000 3.13793 D98 -0.00246 -0.00000 0.00000 -0.00000 -0.00000 -0.00246 D99 0.00151 -0.00000 0.00000 0.00000 0.00000 0.00151 D100 -3.14085 -0.00000 0.00000 0.00000 0.00000 -3.14085 D101 -3.14129 -0.00000 0.00000 -0.00000 -0.00000 -3.14129 D102 -0.00045 -0.00000 0.00000 -0.00000 -0.00000 -0.00045 D103 0.00063 0.00000 0.00000 0.00000 0.00000 0.00063 D104 3.14129 0.00000 0.00000 0.00000 0.00000 3.14129 D105 -3.14020 0.00000 0.00000 0.00000 0.00000 -3.14019 D106 0.00046 -0.00000 0.00000 0.00000 0.00000 0.00046 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000151 0.000006 NO RMS Displacement 0.000025 0.000004 NO Predicted change in Energy=-3.600007D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.191393 5.345261 7.724052 2 9 0 -0.334185 7.412752 1.482923 3 9 0 2.978272 10.160499 4.813260 4 8 0 2.743893 5.924567 5.047903 5 1 0 1.795046 5.746334 5.011786 6 7 0 5.128399 6.101752 1.595813 7 7 0 4.904543 8.157277 2.514195 8 7 0 4.749499 7.197753 3.451384 9 7 0 1.894237 7.714412 8.751845 10 7 0 -0.119091 9.172620 15.934206 11 6 0 5.129645 7.449332 1.423553 12 6 0 4.881039 5.982155 2.884901 13 6 0 4.434561 7.540335 4.813176 14 6 0 2.941056 7.315868 5.144026 15 6 0 2.029995 8.099030 4.136306 16 6 0 1.211854 7.396930 3.246134 17 6 0 0.446079 8.101765 2.329270 18 6 0 0.411189 9.499625 2.324500 19 6 0 1.256971 10.161036 3.182821 20 6 0 2.069584 9.491097 4.050006 21 6 0 2.590790 7.835699 6.478790 22 6 0 2.218861 7.113336 7.601233 23 6 0 1.743233 5.493102 9.349809 24 6 0 1.636304 6.832743 9.730860 25 6 0 1.262153 7.312343 11.070412 26 6 0 1.073433 6.430196 12.142086 27 6 0 0.717900 6.904551 13.394167 28 6 0 0.546160 8.280420 13.593689 29 6 0 0.735369 9.171502 12.529175 30 6 0 1.090364 8.686942 11.281268 31 6 0 0.179224 8.773386 14.884754 32 1 0 5.307538 7.924280 0.468391 33 1 0 4.788305 5.063692 3.446131 34 1 0 1.203757 6.314441 3.199560 35 1 0 -0.324388 10.005372 1.700939 36 1 0 2.608457 8.912611 6.610056 37 1 0 1.569906 4.611624 9.951709 38 1 0 1.209135 5.361906 12.009961 39 1 0 0.574126 6.217325 14.220764 40 1 0 0.602342 10.236359 12.686921 41 1 0 1.239047 9.367507 10.450409 42 1 0 4.694093 8.587502 4.956089 43 1 0 5.024916 6.918760 5.491764 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.043065 0.000000 3 F 5.681409 5.441841 0.000000 4 O 2.793318 4.939468 4.248896 0.000000 5 H 2.770259 4.445611 4.574308 0.966117 0.000000 6 N 6.837660 5.618834 5.607891 4.199308 4.786067 7 N 6.512390 5.390929 3.606816 4.009124 4.660427 8 N 5.313316 5.455723 3.710771 2.862225 3.642838 9 N 2.599526 7.608817 4.761400 4.200553 4.227435 10 N 9.348457 14.559636 11.586415 11.715721 11.606145 11 C 7.263383 5.464276 4.844476 4.599200 5.186056 12 C 5.572900 5.586655 4.979724 3.041264 3.755344 13 C 4.280578 5.817887 2.997672 2.350354 3.197643 14 C 3.331939 4.913275 2.864039 1.408486 1.947887 15 C 4.525618 3.619498 2.367943 2.463524 2.521278 16 C 5.022011 2.345080 3.635029 2.785923 2.486385 17 C 6.304610 1.341587 4.101292 4.172662 3.816237 18 C 7.041522 2.370416 3.636014 5.063543 4.819104 19 C 6.684880 3.602013 2.370909 4.861804 4.808766 20 C 5.540885 4.085039 1.362486 3.764389 3.876034 21 C 2.812913 5.804572 2.885971 2.392343 2.674089 22 C 1.772549 6.636371 4.199370 2.865018 2.958640 23 C 1.692865 8.359942 6.624968 4.437779 4.345717 24 C 2.558907 8.499865 6.087498 4.897104 4.845115 25 C 3.991369 9.719996 7.085831 6.355477 6.280390 26 C 4.684650 10.796507 8.441283 7.305719 7.199275 27 C 6.062406 11.968412 9.452113 8.644370 8.530299 28 C 6.765692 12.173682 9.303000 9.132937 9.034952 29 C 6.312633 11.236407 8.095929 8.399178 8.328615 30 C 5.003287 9.983009 6.897151 7.015676 6.960614 31 C 8.190026 13.480505 10.544845 10.557317 10.452245 32 H 8.307004 5.754996 5.413321 5.616321 6.141945 33 H 5.012368 5.967594 5.578773 2.736128 3.446284 34 H 4.731359 2.553115 4.532670 2.437292 1.989104 35 H 8.020205 2.601789 4.540724 6.104874 5.795957 36 H 3.760441 6.098870 2.218663 3.374474 3.638875 37 H 2.426298 9.120977 7.692670 5.210506 5.073567 38 H 4.397059 10.835421 8.828865 7.151386 7.033173 39 H 6.751541 12.826015 10.479965 9.430534 9.301491 40 H 7.146887 11.592214 8.224679 9.029529 8.971653 41 H 4.951611 9.311924 5.952410 6.580689 6.557488 42 H 4.943405 6.223062 2.332115 3.301959 4.059533 43 H 3.935463 6.710798 3.893327 2.527548 3.469441 6 7 8 9 10 6 N 0.000000 7 N 2.262459 0.000000 8 N 2.188132 1.350203 0.000000 9 N 8.016811 6.940198 6.042711 0.000000 10 N 15.574206 14.365393 13.543416 7.600406 0.000000 11 C 1.358547 1.319605 2.078437 8.015111 15.526687 12 C 1.318043 2.206611 1.347547 6.807550 14.334041 13 C 3.591986 2.426276 1.439107 4.690059 12.127547 14 C 4.341471 3.388106 2.479810 3.777701 11.368377 15 C 4.476978 3.301161 2.945696 4.633526 12.040001 16 C 4.443013 3.840549 3.549188 5.556915 12.880670 17 C 5.144136 4.462643 4.538260 6.595201 13.658713 18 C 5.859061 4.693412 5.038791 6.833534 13.623958 19 C 5.829609 4.215080 4.588129 6.116053 12.863449 20 C 5.183346 3.489238 3.577670 5.029378 12.088256 21 C 5.769705 4.601617 3.772558 2.380478 9.926515 22 C 6.749354 5.846423 4.861328 1.338126 8.896353 23 C 8.482586 7.988575 6.836293 2.305337 7.769259 24 C 8.883021 8.032187 7.018336 1.342512 6.858421 25 C 10.304436 9.337546 8.379995 2.436584 5.387482 26 C 11.303738 10.505070 9.467360 3.717077 4.829407 27 C 12.621336 11.724806 10.733065 4.857035 3.506635 28 C 13.026609 11.906547 11.032071 5.057779 2.591640 29 C 12.176226 10.895434 10.120041 4.211212 3.510604 30 C 10.807265 9.575493 8.770065 2.826660 4.832028 31 C 14.430104 13.256657 12.413380 6.455639 1.161778 32 H 2.150530 2.098097 3.120496 8.961601 16.437704 33 H 2.148700 3.232999 2.134420 6.599435 14.032741 34 H 4.245004 4.190655 3.662779 5.767543 13.118320 35 H 6.706876 5.605226 6.057319 7.738610 14.259086 36 H 6.276438 4.755904 4.183541 2.555983 9.718379 37 H 9.203496 8.888648 7.684536 3.342477 7.710102 38 H 11.151793 10.565969 9.442127 4.076637 5.628981 39 H 13.421778 12.631693 11.592003 5.821772 3.485713 40 H 12.672523 11.239033 10.570109 4.849127 3.492401 41 H 10.207648 8.825192 8.125113 2.459089 5.652836 42 H 4.202265 2.488419 2.049051 4.796795 12.001173 43 H 3.982040 3.227124 2.077701 4.589373 11.856867 11 12 13 14 15 11 C 0.000000 12 C 2.085654 0.000000 13 C 3.461354 2.519031 0.000000 14 C 4.318526 3.262817 1.546093 0.000000 15 C 4.170008 3.765054 2.559733 1.568080 0.000000 16 C 4.321300 3.949050 3.586367 2.568795 1.398107 17 C 4.814747 4.946751 4.732122 3.842577 2.402951 18 C 5.222953 5.715436 5.120532 4.372499 2.804432 19 C 5.044400 5.539465 4.429809 3.844145 2.399702 20 C 4.520070 4.644828 3.159274 2.586110 1.395301 21 C 5.670140 4.647247 2.502199 1.474620 2.423029 22 C 6.837346 5.532680 3.586769 2.569134 3.607352 23 C 8.838562 7.202780 5.658219 4.737707 5.835556 24 C 9.032994 7.623579 5.702152 4.793207 5.749566 25 C 10.394141 9.048112 7.019199 6.159608 7.020704 26 C 11.505584 10.019685 8.138950 7.296935 8.233622 27 C 12.769334 11.341393 9.372896 8.554321 9.426365 28 C 13.031165 11.779276 9.631448 8.835309 9.574799 29 C 12.066913 10.971351 8.710991 7.927727 8.559586 30 C 10.724832 9.601254 7.371198 6.555199 7.230424 31 C 14.403602 13.186907 11.002953 10.229069 10.927454 32 H 1.081460 3.129421 4.448221 5.275602 4.922035 33 H 3.146207 1.080349 2.850914 3.371569 4.159073 34 H 4.455871 3.705649 3.813747 2.793208 2.178283 35 H 6.029657 6.684648 6.197582 5.454485 3.886936 36 H 5.949571 5.256328 2.906299 2.193046 2.667579 37 H 9.667149 7.923492 6.571766 5.683907 6.796513 38 H 11.480409 9.855674 8.181848 7.345650 8.376163 39 H 13.639619 12.128751 10.254560 9.444380 10.361306 40 H 12.455018 11.510217 9.162440 8.419864 8.928572 41 H 10.015003 9.053266 6.732626 5.938329 6.488647 42 H 3.736837 3.333557 1.088274 2.173824 2.829853 43 H 4.104000 2.773745 1.093324 2.149672 3.492830 16 17 18 19 20 16 C 0.000000 17 C 1.387027 0.000000 18 C 2.431419 1.398303 0.000000 19 C 2.765199 2.372065 1.374601 0.000000 20 C 2.401551 2.743528 2.393266 1.364247 0.000000 21 C 3.541758 4.678578 4.977694 4.248491 2.985128 22 C 4.478993 5.649190 6.066792 5.453080 4.276359 23 C 6.415745 7.601033 8.196435 7.749697 6.646682 24 C 6.523047 7.603327 7.966639 7.355151 6.287024 25 C 7.824897 8.814574 9.055347 8.386249 7.394931 26 C 8.949397 9.973920 10.307520 9.706765 8.708799 27 C 10.171971 11.132796 11.373918 10.731583 9.789311 28 C 10.406518 11.266281 11.335754 10.603214 9.740043 29 C 9.463139 10.259926 10.215094 9.413053 8.589445 30 C 8.138936 8.994209 9.019170 8.233198 7.341436 31 C 11.765137 12.576266 12.583371 11.833104 11.021812 32 H 4.976805 5.208470 5.468189 5.364542 5.076143 33 H 4.274927 5.415920 6.332038 6.206655 5.230490 34 H 1.083521 2.127441 3.396953 3.846999 3.400597 35 H 3.398770 2.147589 1.088890 2.172764 3.393185 36 H 3.945094 4.863999 4.851656 3.889862 2.679344 37 H 7.269860 8.458466 9.132880 8.758524 7.673919 38 H 8.997000 10.089840 10.562462 10.047504 9.008411 39 H 11.056250 12.040562 12.341845 11.741180 10.788803 40 H 9.877364 10.576476 10.390336 9.526916 8.792298 41 H 7.468969 8.257348 8.169039 7.310803 6.455248 42 H 4.058004 5.018141 5.108864 4.175439 2.919848 43 H 4.450949 5.689167 6.162702 5.480966 4.174874 21 22 23 24 25 21 C 0.000000 22 C 1.385647 0.000000 23 C 3.801166 2.430823 0.000000 24 C 3.534533 2.225627 1.396879 0.000000 25 C 4.808552 3.604177 2.549813 1.471191 0.000000 26 C 6.029157 4.732656 3.020527 2.508561 1.400816 27 C 7.224762 5.987867 4.404579 3.777358 2.421227 28 C 7.416204 6.330051 5.216574 4.266806 2.795845 29 C 6.467930 5.542690 4.965358 3.756600 2.421149 30 C 5.102910 4.158413 3.789114 2.477876 1.401248 31 C 8.795177 7.743743 6.621329 5.696648 4.225706 32 H 6.596474 7.815050 9.873930 10.023111 11.364087 33 H 4.659411 5.297919 6.656596 7.249998 8.695966 34 H 3.871877 4.587308 6.228258 6.566095 7.934073 35 H 6.002800 7.045954 9.118161 8.853786 9.877072 36 H 1.085026 2.090839 4.466307 3.874319 4.926273 37 H 4.847476 3.493485 1.081355 2.233059 2.939403 38 H 6.214698 4.850148 2.716409 2.745931 2.165587 39 H 8.162366 6.879402 5.061374 4.654696 3.405461 40 H 6.946797 6.183092 5.910705 4.625146 3.405631 41 H 4.466252 3.762862 4.059130 2.664694 2.146774 42 H 2.703278 3.911103 6.130878 5.935292 7.126653 43 H 2.782080 3.515916 5.261793 5.427710 6.740520 26 27 28 29 30 26 C 0.000000 27 C 1.385324 0.000000 28 C 2.410083 1.400829 0.000000 29 C 2.789065 2.426435 1.401078 0.000000 30 C 2.415409 2.789264 2.410127 1.384952 0.000000 31 C 3.716501 2.450422 1.429862 2.452865 3.717898 32 H 12.507402 13.754283 13.966783 12.958503 11.631188 33 H 9.554435 10.905061 11.459322 10.761137 9.391063 34 H 8.944224 10.223223 10.598841 9.768515 8.423516 35 H 11.124448 12.142201 12.048686 10.911880 9.773561 36 H 6.254761 7.323296 7.309163 6.213811 4.916884 37 H 2.889886 4.223025 5.269928 5.303987 4.313457 38 H 1.084950 2.130044 3.386068 3.873895 3.406019 39 H 2.148377 1.084533 2.156470 3.408025 3.873777 40 H 3.873712 3.408005 2.156636 1.084665 2.148189 41 H 3.393670 3.873430 3.397361 2.147877 1.084252 42 H 8.330768 9.478586 9.586855 8.565289 7.280428 43 H 7.751110 8.999920 9.357060 8.544017 7.219801 31 32 33 34 35 31 C 0.000000 32 H 15.324886 0.000000 33 H 12.878181 4.161671 0.000000 34 H 11.984984 5.185739 3.804492 0.000000 35 H 13.250827 6.129332 7.321580 4.266622 0.000000 36 H 8.625032 6.780995 5.438413 4.511668 5.821954 37 H 6.602211 10.718064 7.272207 6.973174 10.037732 38 H 4.578575 12.512814 9.286472 8.861744 11.410058 39 H 2.670257 14.643997 11.626817 11.039601 13.111165 40 H 2.673909 13.295754 11.387316 10.283635 11.027420 41 H 4.597785 10.875487 8.954326 7.867481 8.910916 42 H 10.908574 4.577730 3.834852 4.520470 6.147479 43 H 10.730734 5.130811 2.771619 4.496739 7.246557 36 37 38 39 40 36 H 0.000000 37 H 5.544702 0.000000 38 H 6.612456 2.220244 0.000000 39 H 8.326220 4.668478 2.454104 0.000000 40 H 6.534913 6.328918 4.958504 4.301871 0.000000 41 H 4.102502 4.793391 4.298597 4.957957 2.482394 42 H 2.681638 7.108050 8.503324 10.412784 8.900951 43 H 3.326454 6.095169 7.711737 9.823288 9.073914 41 42 43 41 H 0.000000 42 H 6.537072 0.000000 43 H 6.702040 1.783562 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): 0.3177098 0.0584339 0.0553671 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 2805.3613458071 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 : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.92D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-102033.chk" B after Tr= -0.000035 0.000021 -0.000012 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= 36834048. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 554. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 2017 740. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 554. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3187 994. Error on total polarization charges = 0.00580 SCF Done: E(RPBE1PBE) = -1753.08832305 A.U. after 5 cycles NFock= 5 Conv=0.60D-08 -V/T= 2.0069 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 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 0.000000473 -0.000000004 0.000000058 2 9 -0.000000702 -0.000000417 0.000000335 3 9 -0.000000653 0.000000094 -0.000000105 4 8 -0.000000050 0.000000035 -0.000000087 5 1 0.000000024 -0.000000073 0.000000078 6 7 -0.000000353 0.000000377 -0.000000337 7 7 -0.000000834 0.000000390 -0.000000446 8 7 -0.000000261 0.000000318 -0.000000332 9 7 0.000000252 -0.000000010 -0.000000038 10 7 0.000001009 -0.000000224 0.000000299 11 6 -0.000000741 0.000000369 -0.000000374 12 6 -0.000000548 0.000000315 -0.000000427 13 6 -0.000000280 0.000000253 -0.000000263 14 6 -0.000000144 0.000000191 -0.000000156 15 6 -0.000000434 -0.000000173 0.000000102 16 6 -0.000000469 -0.000000149 0.000000113 17 6 -0.000000696 -0.000000344 0.000000226 18 6 -0.000000898 -0.000000258 0.000000255 19 6 -0.000000878 -0.000000154 0.000000101 20 6 -0.000000651 -0.000000029 -0.000000104 21 6 -0.000000119 0.000000064 -0.000000130 22 6 0.000000109 0.000000047 0.000000067 23 6 0.000000604 -0.000000014 0.000000016 24 6 0.000000533 -0.000000082 0.000000157 25 6 0.000000599 -0.000000067 0.000000124 26 6 0.000000886 -0.000000103 0.000000130 27 6 0.000000961 -0.000000112 0.000000228 28 6 0.000000822 -0.000000172 0.000000208 29 6 0.000000551 -0.000000130 0.000000202 30 6 0.000000450 -0.000000132 0.000000125 31 6 0.000000920 -0.000000203 0.000000243 32 1 -0.000000923 0.000000378 -0.000000423 33 1 -0.000000123 0.000000337 -0.000000316 34 1 -0.000000331 -0.000000181 0.000000169 35 1 -0.000001071 -0.000000418 0.000000318 36 1 -0.000000230 0.000000067 -0.000000066 37 1 0.000000837 -0.000000054 0.000000108 38 1 0.000001003 -0.000000081 0.000000156 39 1 0.000001190 -0.000000145 0.000000225 40 1 0.000000418 -0.000000162 0.000000185 41 1 0.000000239 -0.000000087 0.000000106 42 1 -0.000000404 0.000000345 -0.000000358 43 1 -0.000000087 0.000000396 -0.000000374 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001190 RMS 0.000000412 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000115 RMS 0.000000025 Search for a local minimum. Step number 36 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 36 DE= 2.18D-11 DEPred=-3.60D-12 R=-6.06D+00 Trust test=-6.06D+00 RLast= 7.82D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00071 0.00322 0.00415 0.00499 0.00904 Eigenvalues --- 0.01233 0.01497 0.01543 0.01707 0.01796 Eigenvalues --- 0.01827 0.01872 0.01960 0.02031 0.02071 Eigenvalues --- 0.02074 0.02075 0.02138 0.02143 0.02158 Eigenvalues --- 0.02179 0.02182 0.02209 0.02216 0.02219 Eigenvalues --- 0.02297 0.02304 0.02376 0.02489 0.02513 Eigenvalues --- 0.02537 0.03319 0.03973 0.04750 0.04867 Eigenvalues --- 0.05522 0.06196 0.06453 0.07238 0.07435 Eigenvalues --- 0.07964 0.08257 0.09477 0.12601 0.12860 Eigenvalues --- 0.15571 0.15693 0.15809 0.15948 0.15972 Eigenvalues --- 0.15987 0.16002 0.16006 0.16015 0.16123 Eigenvalues --- 0.16242 0.16472 0.19099 0.20908 0.22040 Eigenvalues --- 0.22530 0.22936 0.23308 0.23509 0.23691 Eigenvalues --- 0.23892 0.24321 0.24425 0.24853 0.24919 Eigenvalues --- 0.25074 0.25094 0.25254 0.25866 0.26041 Eigenvalues --- 0.27323 0.28317 0.32150 0.33428 0.34234 Eigenvalues --- 0.34356 0.34717 0.34955 0.35233 0.35317 Eigenvalues --- 0.35364 0.35379 0.35459 0.35544 0.35739 Eigenvalues --- 0.35832 0.35926 0.36362 0.36755 0.39387 Eigenvalues --- 0.40307 0.40640 0.40978 0.41847 0.42474 Eigenvalues --- 0.43337 0.43842 0.44687 0.45511 0.45847 Eigenvalues --- 0.46305 0.46656 0.46798 0.47201 0.49045 Eigenvalues --- 0.49306 0.51179 0.51684 0.52405 0.52490 Eigenvalues --- 0.53277 0.54272 0.54471 0.55749 0.56958 Eigenvalues --- 0.60303 0.66224 1.26783 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 36 35 34 33 32 31 30 29 28 27 RFO step: Lambda=-1.40287236D-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= 7.14139738D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004701 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 3.34963 0.00000 0.00000 -0.00000 -0.00000 3.34963 R2 3.19905 -0.00000 0.00000 -0.00000 -0.00000 3.19905 R3 2.53523 -0.00000 0.00000 0.00000 0.00000 2.53523 R4 2.57473 0.00000 0.00000 -0.00000 -0.00000 2.57473 R5 1.82570 -0.00000 0.00000 0.00000 0.00000 1.82570 R6 2.66165 0.00000 0.00000 0.00000 0.00000 2.66165 R7 2.56728 0.00000 0.00000 0.00000 0.00000 2.56728 R8 2.49074 -0.00000 0.00000 0.00000 0.00000 2.49074 R9 2.55151 0.00000 0.00000 0.00000 0.00000 2.55151 R10 2.49369 -0.00000 0.00000 -0.00000 -0.00000 2.49369 R11 2.54650 -0.00000 0.00000 -0.00000 -0.00000 2.54650 R12 2.71952 -0.00000 0.00000 0.00000 0.00000 2.71952 R13 2.52869 -0.00000 0.00000 -0.00000 -0.00000 2.52869 R14 2.53698 0.00000 0.00000 0.00000 0.00000 2.53698 R15 2.19544 0.00000 0.00000 -0.00000 -0.00000 2.19544 R16 2.04366 -0.00000 0.00000 -0.00000 -0.00000 2.04366 R17 2.04156 0.00000 0.00000 0.00000 0.00000 2.04156 R18 2.92169 -0.00000 0.00000 -0.00000 -0.00000 2.92169 R19 2.05654 0.00000 0.00000 0.00000 0.00000 2.05654 R20 2.06608 0.00000 0.00000 0.00000 0.00000 2.06608 R21 2.96324 -0.00000 0.00000 -0.00000 -0.00000 2.96324 R22 2.78663 -0.00000 0.00000 -0.00000 -0.00000 2.78663 R23 2.64204 -0.00000 0.00000 0.00000 0.00000 2.64204 R24 2.63674 0.00000 0.00000 0.00000 0.00000 2.63674 R25 2.62110 -0.00000 0.00000 -0.00000 -0.00000 2.62110 R26 2.04756 0.00000 0.00000 0.00000 0.00000 2.04756 R27 2.64241 0.00000 0.00000 0.00000 0.00000 2.64241 R28 2.59762 -0.00000 0.00000 -0.00000 -0.00000 2.59762 R29 2.05770 0.00000 0.00000 0.00000 0.00000 2.05770 R30 2.57805 -0.00000 0.00000 -0.00000 -0.00000 2.57805 R31 2.61849 0.00000 0.00000 0.00000 0.00000 2.61849 R32 2.05040 0.00000 0.00000 0.00000 0.00000 2.05040 R33 2.63972 -0.00000 0.00000 0.00000 0.00000 2.63972 R34 2.04346 -0.00000 0.00000 0.00000 0.00000 2.04346 R35 2.78015 -0.00000 0.00000 0.00000 0.00000 2.78015 R36 2.64716 -0.00000 0.00000 0.00000 0.00000 2.64716 R37 2.64797 -0.00000 0.00000 0.00000 0.00000 2.64797 R38 2.61788 0.00000 0.00000 -0.00000 -0.00000 2.61788 R39 2.05026 -0.00000 0.00000 -0.00000 -0.00000 2.05026 R40 2.64718 -0.00000 0.00000 -0.00000 -0.00000 2.64718 R41 2.04947 -0.00000 0.00000 0.00000 0.00000 2.04947 R42 2.64765 -0.00000 0.00000 -0.00000 -0.00000 2.64765 R43 2.70205 -0.00000 0.00000 -0.00000 -0.00000 2.70205 R44 2.61718 0.00000 0.00000 0.00000 0.00000 2.61718 R45 2.04972 -0.00000 0.00000 -0.00000 -0.00000 2.04972 R46 2.04894 0.00000 0.00000 -0.00000 -0.00000 2.04894 A1 1.55433 -0.00000 0.00000 -0.00000 -0.00000 1.55433 A2 1.89892 0.00000 0.00000 0.00000 0.00000 1.89892 A3 1.78666 0.00000 0.00000 0.00000 0.00000 1.78666 A4 1.78443 -0.00000 0.00000 -0.00000 -0.00000 1.78443 A5 1.91566 0.00000 0.00000 0.00000 0.00000 1.91566 A6 2.10921 -0.00000 0.00000 -0.00000 -0.00000 2.10921 A7 2.25738 0.00000 0.00000 -0.00000 -0.00000 2.25738 A8 1.95915 -0.00000 0.00000 0.00000 0.00000 1.95915 A9 2.01219 0.00000 0.00000 0.00000 0.00000 2.01219 A10 2.15049 -0.00000 0.00000 -0.00000 -0.00000 2.15049 A11 2.12049 -0.00000 0.00000 -0.00000 -0.00000 2.12048 A12 1.92582 -0.00000 0.00000 -0.00000 -0.00000 1.92582 A13 2.21596 0.00000 0.00000 0.00000 0.00000 2.21596 A14 2.14141 -0.00000 0.00000 -0.00000 -0.00000 2.14141 A15 1.95987 -0.00000 0.00000 -0.00000 -0.00000 1.95987 A16 1.87668 0.00000 0.00000 -0.00000 -0.00000 1.87668 A17 1.91114 0.00000 0.00000 0.00000 0.00000 1.91114 A18 1.91981 0.00000 0.00000 0.00000 0.00000 1.91981 A19 1.88204 0.00000 0.00000 0.00000 0.00000 1.88204 A20 1.91428 -0.00000 0.00000 0.00000 0.00000 1.91428 A21 1.83799 0.00000 0.00000 0.00000 0.00000 1.83799 A22 1.94782 -0.00000 0.00000 -0.00000 -0.00000 1.94782 A23 1.95707 0.00000 0.00000 0.00000 0.00000 1.95707 A24 1.92966 0.00000 0.00000 0.00000 0.00000 1.92966 A25 1.95192 0.00000 0.00000 0.00000 0.00000 1.95192 A26 1.84173 -0.00000 0.00000 -0.00000 -0.00000 1.84173 A27 2.09250 -0.00000 0.00000 0.00000 0.00000 2.09250 A28 2.11946 0.00000 0.00000 -0.00000 -0.00000 2.11946 A29 2.06944 -0.00000 0.00000 -0.00000 -0.00000 2.06944 A30 2.08147 0.00000 0.00000 -0.00000 -0.00000 2.08147 A31 2.13346 -0.00000 0.00000 0.00000 0.00000 2.13346 A32 2.06592 0.00000 0.00000 -0.00000 -0.00000 2.06592 A33 2.06818 -0.00000 0.00000 -0.00000 -0.00000 2.06818 A34 2.09065 0.00000 0.00000 0.00000 0.00000 2.09065 A35 2.12237 -0.00000 0.00000 -0.00000 -0.00000 2.12237 A36 2.05277 0.00000 0.00000 0.00000 0.00000 2.05277 A37 2.07501 -0.00000 0.00000 -0.00000 -0.00000 2.07501 A38 2.15285 0.00000 0.00000 0.00000 0.00000 2.15285 A39 2.12601 -0.00000 0.00000 -0.00000 -0.00000 2.12601 A40 2.06513 -0.00000 0.00000 -0.00000 -0.00000 2.06513 A41 2.10840 0.00000 0.00000 0.00000 0.00000 2.10840 A42 2.10871 0.00000 0.00000 0.00000 0.00000 2.10871 A43 2.23091 0.00000 0.00000 0.00000 0.00000 2.23091 A44 2.04375 0.00000 0.00000 0.00000 0.00000 2.04375 A45 2.00842 -0.00000 0.00000 -0.00000 -0.00000 2.00842 A46 1.96570 0.00000 0.00000 0.00000 0.00000 1.96570 A47 2.18988 -0.00000 0.00000 0.00000 0.00000 2.18988 A48 2.12643 0.00000 0.00000 0.00000 0.00000 2.12643 A49 1.94549 0.00000 0.00000 0.00000 0.00000 1.94550 A50 2.10110 -0.00000 0.00000 -0.00000 -0.00000 2.10110 A51 2.23655 -0.00000 0.00000 0.00000 0.00000 2.23655 A52 2.00004 -0.00000 0.00000 -0.00000 -0.00000 2.00004 A53 2.09296 -0.00000 0.00000 -0.00000 -0.00000 2.09296 A54 2.19012 0.00000 0.00000 0.00000 0.00000 2.19012 A55 2.12416 -0.00000 0.00000 0.00000 0.00000 2.12416 A56 2.08058 -0.00000 0.00000 -0.00000 -0.00000 2.08058 A57 2.07845 0.00000 0.00000 -0.00000 -0.00000 2.07845 A58 2.10644 -0.00000 0.00000 0.00000 0.00000 2.10644 A59 2.10604 0.00000 0.00000 0.00000 0.00000 2.10604 A60 2.07068 -0.00000 0.00000 -0.00000 -0.00000 2.07068 A61 2.09037 0.00000 0.00000 0.00000 0.00000 2.09037 A62 2.10123 -0.00000 0.00000 -0.00000 -0.00000 2.10123 A63 2.09158 0.00000 0.00000 0.00000 0.00000 2.09158 A64 2.09427 0.00000 0.00000 -0.00000 -0.00000 2.09427 A65 2.09288 -0.00000 0.00000 0.00000 0.00000 2.09288 A66 2.09603 -0.00000 0.00000 0.00000 0.00000 2.09603 A67 2.09058 -0.00000 0.00000 0.00000 0.00000 2.09058 A68 2.09131 0.00000 0.00000 0.00000 0.00000 2.09131 A69 2.10130 0.00000 0.00000 -0.00000 -0.00000 2.10130 A70 2.10625 0.00000 0.00000 0.00000 0.00000 2.10625 A71 2.07559 0.00000 0.00000 -0.00000 -0.00000 2.07559 A72 2.10135 -0.00000 0.00000 -0.00000 -0.00000 2.10135 A73 3.14040 0.00000 0.00000 0.00000 0.00000 3.14040 A74 3.14141 0.00000 0.00000 0.00000 0.00000 3.14141 D1 -0.00442 0.00000 0.00000 0.00000 0.00000 -0.00442 D2 3.08563 0.00000 0.00000 0.00000 0.00000 3.08563 D3 -0.00207 -0.00000 0.00000 -0.00000 -0.00000 -0.00208 D4 3.13046 -0.00000 0.00000 0.00001 0.00001 3.13047 D5 -2.88179 -0.00000 0.00000 0.00000 0.00000 -2.88179 D6 -0.78736 0.00000 0.00000 0.00000 0.00000 -0.78735 D7 1.27476 -0.00000 0.00000 0.00000 0.00000 1.27476 D8 0.00288 0.00000 0.00000 0.00000 0.00000 0.00289 D9 3.13743 0.00000 0.00000 0.00000 0.00000 3.13743 D10 -0.00579 -0.00000 0.00000 -0.00000 -0.00000 -0.00579 D11 3.13507 0.00000 0.00000 0.00000 0.00000 3.13507 D12 -0.00475 -0.00000 0.00000 -0.00000 -0.00000 -0.00476 D13 -3.10412 -0.00000 0.00000 -0.00000 -0.00000 -3.10413 D14 0.00114 0.00000 0.00000 0.00000 0.00000 0.00114 D15 -3.13354 0.00000 0.00000 0.00000 0.00000 -3.13354 D16 0.00701 0.00000 0.00000 0.00000 0.00000 0.00702 D17 -3.13389 0.00000 0.00000 0.00000 0.00000 -3.13388 D18 3.10173 0.00000 0.00000 0.00000 0.00000 3.10174 D19 -0.03916 -0.00000 0.00000 -0.00000 -0.00000 -0.03916 D20 1.78405 -0.00000 0.00000 -0.00000 -0.00000 1.78405 D21 -0.33014 -0.00000 0.00000 -0.00000 -0.00000 -0.33015 D22 -2.40900 -0.00000 0.00000 -0.00000 -0.00000 -2.40900 D23 -1.30616 -0.00000 0.00000 0.00000 0.00000 -1.30616 D24 2.86283 0.00000 0.00000 0.00000 0.00000 2.86283 D25 0.78397 0.00000 0.00000 0.00000 0.00000 0.78397 D26 0.00993 -0.00000 0.00000 -0.00000 -0.00000 0.00993 D27 -3.08225 -0.00000 0.00000 -0.00000 -0.00000 -3.08225 D28 -0.01180 -0.00000 0.00000 0.00000 0.00000 -0.01179 D29 3.14092 0.00000 0.00000 -0.00000 -0.00000 3.14092 D30 1.14422 0.00000 0.00000 0.00000 0.00000 1.14422 D31 -0.96218 0.00000 0.00000 0.00000 0.00000 -0.96217 D32 -3.00899 0.00000 0.00000 0.00001 0.00001 -3.00899 D33 -3.04972 -0.00000 0.00000 0.00000 0.00000 -3.04972 D34 1.12707 0.00000 0.00000 0.00000 0.00000 1.12707 D35 -0.91975 0.00000 0.00000 0.00000 0.00000 -0.91974 D36 -0.96278 -0.00000 0.00000 0.00000 0.00000 -0.96278 D37 -3.06918 0.00000 0.00000 0.00000 0.00000 -3.06917 D38 1.16719 0.00000 0.00000 0.00001 0.00001 1.16720 D39 -0.05432 -0.00000 0.00000 0.00000 0.00000 -0.05432 D40 -3.13074 -0.00000 0.00000 0.00000 0.00000 -3.13074 D41 1.98528 -0.00000 0.00000 0.00000 0.00000 1.98529 D42 -1.09113 -0.00000 0.00000 0.00000 0.00000 -1.09113 D43 -2.18434 0.00000 0.00000 0.00000 0.00000 -2.18434 D44 1.02243 0.00000 0.00000 0.00000 0.00000 1.02243 D45 0.09719 -0.00000 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0.00000 0.00000 0.00000 -3.10948 D64 0.10618 0.00000 0.00000 0.00000 0.00000 0.10618 D65 0.10067 0.00000 0.00000 0.00000 0.00000 0.10068 D66 -2.96685 0.00000 0.00000 0.00000 0.00000 -2.96685 D67 -0.04310 -0.00000 0.00000 -0.00000 -0.00000 -0.04310 D68 3.02085 -0.00000 0.00000 -0.00000 -0.00000 3.02085 D69 3.04658 0.00000 0.00000 0.00000 0.00000 3.04658 D70 -0.04751 -0.00000 0.00000 -0.00000 -0.00000 -0.04751 D71 0.08375 -0.00000 0.00000 0.00000 0.00000 0.08376 D72 -3.11385 -0.00000 0.00000 0.00000 0.00000 -3.11384 D73 -3.07378 -0.00000 0.00000 -0.00000 -0.00000 -3.07378 D74 0.01180 -0.00000 0.00000 0.00000 0.00000 0.01180 D75 0.00832 0.00000 0.00000 -0.00000 -0.00000 0.00832 D76 3.13808 0.00000 0.00000 0.00000 0.00000 3.13808 D77 -3.12334 0.00000 0.00000 -0.00001 -0.00001 -3.12335 D78 0.00642 -0.00000 0.00000 -0.00001 -0.00001 0.00641 D79 -3.06492 -0.00000 0.00000 -0.00007 -0.00007 -3.06500 D80 0.07617 -0.00000 0.00000 -0.00007 -0.00007 0.07610 D81 0.08909 -0.00000 0.00000 -0.00007 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-3.14085 0.00000 0.00000 -0.00000 -0.00000 -3.14085 D101 -3.14129 0.00000 0.00000 0.00000 0.00000 -3.14129 D102 -0.00045 0.00000 0.00000 0.00000 0.00000 -0.00045 D103 0.00063 -0.00000 0.00000 -0.00000 -0.00000 0.00063 D104 3.14129 -0.00000 0.00000 -0.00000 -0.00000 3.14129 D105 -3.14019 -0.00000 0.00000 -0.00000 -0.00000 -3.14020 D106 0.00046 0.00000 0.00000 -0.00000 -0.00000 0.00046 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000289 0.000006 NO RMS Displacement 0.000047 0.000004 NO Predicted change in Energy=-9.860190D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.191415 5.345259 7.724057 2 9 0 -0.334194 7.412713 1.482940 3 9 0 2.978255 10.160498 4.813255 4 8 0 2.743916 5.924564 5.047907 5 1 0 1.795071 5.746322 5.011792 6 7 0 5.128405 6.101779 1.595803 7 7 0 4.904531 8.157300 2.514190 8 7 0 4.749502 7.197772 3.451377 9 7 0 1.894243 7.714410 8.751846 10 7 0 -0.119098 9.172630 15.934200 11 6 0 5.129637 7.449360 1.423545 12 6 0 4.881050 5.982176 2.884891 13 6 0 4.434567 7.540348 4.813172 14 6 0 2.941066 7.315867 5.144028 15 6 0 2.029993 8.099018 4.136310 16 6 0 1.211854 7.396909 3.246143 17 6 0 0.446068 8.101735 2.329282 18 6 0 0.411164 9.499595 2.324510 19 6 0 1.256944 10.161015 3.182826 20 6 0 2.069570 9.491085 4.050007 21 6 0 2.590798 7.835698 6.478791 22 6 0 2.218874 7.113334 7.601236 23 6 0 1.743248 5.493101 9.349812 24 6 0 1.636310 6.832742 9.730861 25 6 0 1.262153 7.312343 11.070411 26 6 0 1.073350 6.430191 12.142066 27 6 0 0.717815 6.904548 13.394145 28 6 0 0.546157 8.280425 13.593686 29 6 0 0.735447 9.171512 12.529190 30 6 0 1.090444 8.686950 11.281284 31 6 0 0.179219 8.773393 14.884749 32 1 0 5.307522 7.924311 0.468384 33 1 0 4.788326 5.063711 3.446120 34 1 0 1.203766 6.314420 3.199572 35 1 0 -0.324422 10.005334 1.700954 36 1 0 2.608458 8.912610 6.610056 37 1 0 1.569929 4.611622 9.951713 38 1 0 1.208982 5.361894 12.009927 39 1 0 0.573975 6.217319 14.220727 40 1 0 0.602482 10.236375 12.686949 41 1 0 1.239188 9.367519 10.450440 42 1 0 4.694090 8.587517 4.956086 43 1 0 5.024931 6.918776 5.491755 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.043054 0.000000 3 F 5.681409 5.441841 0.000000 4 O 2.793319 4.939467 4.248895 0.000000 5 H 2.770257 4.445607 4.574307 0.966117 0.000000 6 N 6.837670 5.618832 5.607882 4.199312 4.786068 7 N 6.512395 5.390930 3.606804 4.009126 4.660426 8 N 5.313323 5.455723 3.710764 2.862227 3.642838 9 N 2.599526 7.608807 4.761400 4.200553 4.227435 10 N 9.348458 14.559618 11.586410 11.715722 11.606145 11 C 7.263390 5.464276 4.844465 4.599203 5.186057 12 C 5.572910 5.586650 4.979717 3.041266 3.755343 13 C 4.280584 5.817888 2.997670 2.350353 3.197643 14 C 3.331940 4.913275 2.864038 1.408486 1.947887 15 C 4.525613 3.619498 2.367943 2.463523 2.521277 16 C 5.022004 2.345080 3.635029 2.785923 2.486382 17 C 6.304601 1.341587 4.101292 4.172661 3.816234 18 C 7.041513 2.370416 3.636014 5.063543 4.819101 19 C 6.684873 3.602013 2.370909 4.861804 4.808765 20 C 5.540881 4.085039 1.362486 3.764389 3.876033 21 C 2.812913 5.804569 2.885971 2.392343 2.674090 22 C 1.772548 6.636364 4.199370 2.865018 2.958640 23 C 1.692865 8.359926 6.624968 4.437779 4.345714 24 C 2.558907 8.499850 6.087498 4.897104 4.845113 25 C 3.991369 9.719979 7.085830 6.355478 6.280389 26 C 4.684650 10.796458 8.441287 7.305719 7.199262 27 C 6.062407 11.968365 9.452115 8.644370 8.530288 28 C 6.765694 12.173664 9.302997 9.132938 9.034952 29 C 6.312634 11.236421 8.095921 8.399179 8.328625 30 C 5.003289 9.983027 6.897143 7.015678 6.960627 31 C 8.190027 13.480487 10.544841 10.557318 10.452245 32 H 8.307011 5.754998 5.413309 5.616324 6.141946 33 H 5.012381 5.967587 5.578767 2.736129 3.446283 34 H 4.731352 2.553115 4.532670 2.437292 1.989100 35 H 8.020194 2.601789 4.540724 6.104873 5.795954 36 H 3.760441 6.098869 2.218664 3.374474 3.638877 37 H 2.426297 9.120960 7.692669 5.210506 5.073564 38 H 4.397060 10.835346 8.828874 7.151387 7.033149 39 H 6.751542 12.825949 10.479970 9.430534 9.301473 40 H 7.146888 11.592250 8.224665 9.029530 8.971671 41 H 4.951612 9.311973 5.952397 6.580691 6.557511 42 H 4.943408 6.223066 2.332114 3.301959 4.059533 43 H 3.935472 6.710797 3.893328 2.527546 3.469440 6 7 8 9 10 6 N 0.000000 7 N 2.262459 0.000000 8 N 2.188132 1.350203 0.000000 9 N 8.016815 6.940197 6.042713 0.000000 10 N 15.574210 14.365389 13.543419 7.600405 0.000000 11 C 1.358547 1.319605 2.078437 8.015111 15.526686 12 C 1.318043 2.206611 1.347547 6.807555 14.334048 13 C 3.591985 2.426276 1.439107 4.690063 12.127549 14 C 4.341471 3.388105 2.479810 3.777701 11.368376 15 C 4.476974 3.301157 2.945693 4.633522 12.039993 16 C 4.443012 3.840548 3.549187 5.556907 12.880660 17 C 5.144133 4.462642 4.538259 6.595192 13.658697 18 C 5.859055 4.693408 5.038789 6.833524 13.623939 19 C 5.829601 4.215073 4.588125 6.116046 12.863434 20 C 5.183338 3.489230 3.577664 5.029374 12.088247 21 C 5.769705 4.601614 3.772557 2.380478 9.926514 22 C 6.749359 5.846422 4.861331 1.338126 8.896353 23 C 8.482596 7.988579 6.836301 2.305337 7.769261 24 C 8.883029 8.032189 7.018343 1.342512 6.858421 25 C 10.304444 9.337547 8.380000 2.436584 5.387482 26 C 11.303760 10.505087 9.467383 3.717079 4.829407 27 C 12.621356 11.724820 10.733085 4.857037 3.506635 28 C 13.026615 11.906545 11.032075 5.057779 2.591640 29 C 12.176218 10.895417 10.120028 4.211209 3.510604 30 C 10.807256 9.575475 8.770052 2.826657 4.832028 31 C 14.430109 13.256654 12.413383 6.455638 1.161778 32 H 2.150530 2.098097 3.120496 8.961600 16.437699 33 H 2.148700 3.233000 2.134420 6.599443 14.032753 34 H 4.245007 4.190658 3.662780 5.767536 13.118311 35 H 6.706871 5.605224 6.057318 7.738597 14.259062 36 H 6.276435 4.755898 4.183538 2.555983 9.718376 37 H 9.203507 8.888653 7.684544 3.342477 7.710107 38 H 11.151829 10.566002 9.442167 4.076642 5.628980 39 H 13.421807 12.631716 11.592032 5.821774 3.485714 40 H 12.672505 11.239004 10.570084 4.849123 3.492401 41 H 10.207627 8.825158 8.125083 2.459082 5.652835 42 H 4.202264 2.488419 2.049051 4.796796 12.001172 43 H 3.982039 3.227124 2.077701 4.589382 11.856877 11 12 13 14 15 11 C 0.000000 12 C 2.085654 0.000000 13 C 3.461354 2.519031 0.000000 14 C 4.318525 3.262816 1.546093 0.000000 15 C 4.170005 3.765049 2.559733 1.568080 0.000000 16 C 4.321300 3.949046 3.586368 2.568795 1.398107 17 C 4.814745 4.946746 4.732123 3.842577 2.402951 18 C 5.222948 5.715429 5.120533 4.372499 2.804432 19 C 5.044392 5.539458 4.429809 3.844145 2.399702 20 C 4.520061 4.644820 3.159273 2.586109 1.395302 21 C 5.670138 4.647248 2.502199 1.474620 2.423027 22 C 6.837347 5.532685 3.586772 2.569134 3.607348 23 C 8.838568 7.202791 5.658226 4.737707 5.835550 24 C 9.032998 7.623589 5.702159 4.793207 5.749560 25 C 10.394143 9.048121 7.019204 6.159608 7.020697 26 C 11.505601 10.019710 8.138975 7.296939 8.233607 27 C 12.769348 11.341416 9.372918 8.554324 9.426351 28 C 13.031166 11.779284 9.631452 8.835308 9.574792 29 C 12.066899 10.971344 8.710976 7.927723 8.559587 30 C 10.724818 9.601245 7.371182 6.555195 7.230427 31 C 14.403601 13.186914 11.002956 10.229068 10.927447 32 H 1.081460 3.129421 4.448220 5.275601 4.922032 33 H 3.146207 1.080349 2.850914 3.371568 4.159069 34 H 4.455875 3.705647 3.813749 2.793209 2.178283 35 H 6.029653 6.684642 6.197583 5.454484 3.886936 36 H 5.949566 5.256326 2.906298 2.193046 2.667578 37 H 9.667157 7.923504 6.571772 5.683906 6.796507 38 H 11.480441 9.855715 8.181891 7.345658 8.376142 39 H 13.639642 12.128783 10.254593 9.444384 10.361286 40 H 12.454993 11.510199 9.162412 8.419857 8.928579 41 H 10.014976 9.053244 6.732591 5.938321 6.488659 42 H 3.736836 3.333557 1.088274 2.173824 2.829855 43 H 4.104000 2.773745 1.093324 2.149672 3.492830 16 17 18 19 20 16 C 0.000000 17 C 1.387027 0.000000 18 C 2.431419 1.398303 0.000000 19 C 2.765199 2.372065 1.374601 0.000000 20 C 2.401551 2.743528 2.393265 1.364247 0.000000 21 C 3.541756 4.678575 4.977691 4.248489 2.985127 22 C 4.478988 5.649183 6.066785 5.453074 4.276356 23 C 6.415734 7.601019 8.196420 7.749687 6.646676 24 C 6.523037 7.603314 7.966625 7.355140 6.287019 25 C 7.824886 8.814560 9.055331 8.386236 7.394925 26 C 8.949367 9.973880 10.307479 9.706737 8.708786 27 C 10.171944 11.132758 11.373879 10.731556 9.789297 28 C 10.406507 11.266265 11.335736 10.603200 9.740035 29 C 9.463146 10.259936 10.215100 9.413055 8.589444 30 C 8.138946 8.994222 9.019180 8.233203 7.341437 31 C 11.765126 12.576251 12.583353 11.833089 11.021803 32 H 4.976805 5.208469 5.468184 5.364533 5.076134 33 H 4.274921 5.415914 6.332031 6.206649 5.230484 34 H 1.083521 2.127441 3.396953 3.847000 3.400597 35 H 3.398770 2.147589 1.088890 2.172764 3.393184 36 H 3.945093 4.863998 4.851654 3.889860 2.679344 37 H 7.269849 8.458452 9.132865 8.758514 7.673913 38 H 8.996955 10.089780 10.562404 10.047467 9.008394 39 H 11.056212 12.040509 12.341791 11.741144 10.788786 40 H 9.877384 10.576503 10.390360 9.526928 8.792302 41 H 7.468998 8.257387 8.169075 7.310825 6.455257 42 H 4.058007 5.018145 5.108868 4.175442 2.919850 43 H 4.450948 5.689167 6.162703 5.480967 4.174874 21 22 23 24 25 21 C 0.000000 22 C 1.385647 0.000000 23 C 3.801166 2.430822 0.000000 24 C 3.534533 2.225627 1.396879 0.000000 25 C 4.808552 3.604177 2.549814 1.471191 0.000000 26 C 6.029161 4.732658 3.020527 2.508562 1.400816 27 C 7.224765 5.987868 4.404580 3.777359 2.421228 28 C 7.416203 6.330051 5.216576 4.266806 2.795845 29 C 6.467925 5.542687 4.965361 3.756600 2.421150 30 C 5.102904 4.158410 3.789117 2.477876 1.401248 31 C 8.795176 7.743743 6.621331 5.696649 4.225706 32 H 6.596472 7.815050 9.873936 10.023114 11.364088 33 H 4.659413 5.297927 6.656610 7.250010 8.695979 34 H 3.871875 4.587303 6.228247 6.566086 7.934063 35 H 6.002796 7.045945 9.118144 8.853769 9.877051 36 H 1.085026 2.090839 4.466307 3.874319 4.926272 37 H 4.847476 3.493485 1.081355 2.233060 2.939406 38 H 6.214707 4.850153 2.716407 2.745933 2.165588 39 H 8.162371 6.879404 5.061374 4.654697 3.405461 40 H 6.946789 6.183088 5.910708 4.625146 3.405631 41 H 4.466242 3.762857 4.059134 2.664694 2.146774 42 H 2.703276 3.911104 6.130882 5.935296 7.126656 43 H 2.782084 3.515924 5.261806 5.427723 6.740533 26 27 28 29 30 26 C 0.000000 27 C 1.385324 0.000000 28 C 2.410083 1.400829 0.000000 29 C 2.789065 2.426435 1.401078 0.000000 30 C 2.415408 2.789263 2.410127 1.384952 0.000000 31 C 3.716501 2.450422 1.429862 2.452865 3.717898 32 H 12.507416 13.754295 13.966781 12.958488 11.631173 33 H 9.554465 10.905088 11.459334 10.761134 9.391059 34 H 8.944194 10.223195 10.598831 9.768524 8.423527 35 H 11.124399 12.142152 12.048663 10.911887 9.773572 36 H 6.254766 7.323299 7.309161 6.213803 4.916875 37 H 2.889885 4.223026 5.269933 5.303994 4.313463 38 H 1.084950 2.130044 3.386068 3.873895 3.406019 39 H 2.148377 1.084533 2.156470 3.408025 3.873776 40 H 3.873712 3.408004 2.156636 1.084665 2.148189 41 H 3.393670 3.873429 3.397361 2.147877 1.084252 42 H 8.330794 9.478607 9.586855 8.565268 7.280405 43 H 7.751151 8.999957 9.357071 8.544002 7.219783 31 32 33 34 35 31 C 0.000000 32 H 15.324882 0.000000 33 H 12.878193 4.161671 0.000000 34 H 11.984974 5.185745 3.804488 0.000000 35 H 13.250804 6.129329 7.321573 4.266622 0.000000 36 H 8.625029 6.780989 5.438413 4.511668 5.821951 37 H 6.602217 10.718071 7.272221 6.973163 10.037715 38 H 4.578574 12.512843 9.286518 8.861698 11.409987 39 H 2.670257 14.644017 11.626854 11.039562 13.111098 40 H 2.673909 13.295728 11.387303 10.283657 11.027449 41 H 4.597784 10.875460 8.954308 7.867512 8.910959 42 H 10.908573 4.577730 3.834852 4.520473 6.147484 43 H 10.730744 5.130811 2.771619 4.496738 7.246557 36 37 38 39 40 36 H 0.000000 37 H 5.544701 0.000000 38 H 6.612468 2.220234 0.000000 39 H 8.326226 4.668476 2.454103 0.000000 40 H 6.534900 6.328927 4.958504 4.301871 0.000000 41 H 4.102486 4.793399 4.298598 4.957957 2.482394 42 H 2.681635 7.108053 8.503370 10.412818 8.900912 43 H 3.326456 6.095180 7.711804 9.823340 9.073881 41 42 43 41 H 0.000000 42 H 6.537023 0.000000 43 H 6.701995 1.783562 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): 0.3177098 0.0584339 0.0553672 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 2805.3617829576 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 : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.92D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-102033.chk" B after Tr= 0.000066 -0.000039 0.000022 Rot= 1.000000 0.000001 -0.000000 -0.000003 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36834048. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 3224. Iteration 1 A*A^-1 deviation from orthogonality is 2.57D-15 for 2420 2022. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1282. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 3174 1089. Error on total polarization charges = 0.00580 SCF Done: E(RPBE1PBE) = -1753.08832305 A.U. after 5 cycles NFock= 5 Conv=0.64D-08 -V/T= 2.0069 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 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 0.000000386 -0.000000006 -0.000000027 2 9 -0.000000714 -0.000000401 0.000000370 3 9 -0.000000612 0.000000111 -0.000000151 4 8 -0.000000057 0.000000015 -0.000000057 5 1 0.000000070 -0.000000060 0.000000090 6 7 -0.000000753 0.000000333 -0.000000414 7 7 -0.000000475 0.000000310 -0.000000344 8 7 -0.000000665 0.000000310 -0.000000329 9 7 0.000000223 -0.000000052 0.000000059 10 7 0.000000998 -0.000000225 0.000000308 11 6 -0.000000695 0.000000383 -0.000000440 12 6 0.000000027 0.000000351 -0.000000339 13 6 -0.000000322 0.000000330 -0.000000343 14 6 -0.000000180 0.000000082 -0.000000034 15 6 -0.000000454 0.000000089 -0.000000014 16 6 -0.000000523 -0.000000182 0.000000107 17 6 -0.000000720 -0.000000311 0.000000188 18 6 -0.000000895 -0.000000346 0.000000182 19 6 -0.000000827 -0.000000144 0.000000119 20 6 -0.000000774 -0.000000097 0.000000040 21 6 -0.000000097 0.000000003 -0.000000029 22 6 0.000000210 0.000000069 -0.000000037 23 6 0.000000671 -0.000000024 0.000000158 24 6 0.000000427 -0.000000034 0.000000024 25 6 0.000000620 -0.000000109 0.000000144 26 6 0.000000886 -0.000000099 0.000000158 27 6 0.000001016 -0.000000186 0.000000204 28 6 0.000000807 -0.000000150 0.000000216 29 6 0.000000526 -0.000000120 0.000000121 30 6 0.000000436 -0.000000094 0.000000139 31 6 0.000000923 -0.000000180 0.000000288 32 1 -0.000000940 0.000000381 -0.000000440 33 1 -0.000000106 0.000000357 -0.000000335 34 1 -0.000000320 -0.000000163 0.000000138 35 1 -0.000001056 -0.000000420 0.000000315 36 1 -0.000000217 0.000000058 -0.000000099 37 1 0.000000851 -0.000000046 0.000000117 38 1 0.000001032 -0.000000065 0.000000163 39 1 0.000001203 -0.000000141 0.000000242 40 1 0.000000401 -0.000000162 0.000000188 41 1 0.000000214 -0.000000101 0.000000108 42 1 -0.000000403 0.000000333 -0.000000364 43 1 -0.000000120 0.000000403 -0.000000390 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001203 RMS 0.000000414 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000158 RMS 0.000000034 Search for a local minimum. Step number 37 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 37 DE= -4.55D-12 DEPred=-9.86D-12 R= 4.61D-01 Trust test= 4.61D-01 RLast= 1.48D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00080 0.00323 0.00411 0.00484 0.00892 Eigenvalues --- 0.01232 0.01496 0.01543 0.01714 0.01796 Eigenvalues --- 0.01827 0.01889 0.01944 0.02031 0.02072 Eigenvalues --- 0.02075 0.02093 0.02138 0.02143 0.02172 Eigenvalues --- 0.02180 0.02184 0.02209 0.02216 0.02232 Eigenvalues --- 0.02296 0.02303 0.02374 0.02488 0.02513 Eigenvalues --- 0.02538 0.03401 0.03949 0.04746 0.04867 Eigenvalues --- 0.05520 0.06195 0.06442 0.07242 0.07393 Eigenvalues --- 0.07962 0.08253 0.09468 0.12556 0.12827 Eigenvalues --- 0.15552 0.15672 0.15795 0.15945 0.15973 Eigenvalues --- 0.15989 0.16003 0.16006 0.16015 0.16116 Eigenvalues --- 0.16250 0.16519 0.19094 0.20864 0.22038 Eigenvalues --- 0.22522 0.22929 0.23295 0.23488 0.23677 Eigenvalues --- 0.23894 0.24328 0.24404 0.24848 0.24923 Eigenvalues --- 0.25073 0.25099 0.25254 0.25865 0.26049 Eigenvalues --- 0.27294 0.28293 0.32160 0.33436 0.34209 Eigenvalues --- 0.34356 0.34717 0.34955 0.35234 0.35318 Eigenvalues --- 0.35363 0.35378 0.35459 0.35545 0.35741 Eigenvalues --- 0.35831 0.35928 0.36369 0.36748 0.39320 Eigenvalues --- 0.40270 0.40636 0.40977 0.41849 0.42474 Eigenvalues --- 0.43313 0.43825 0.44666 0.45507 0.45850 Eigenvalues --- 0.46304 0.46652 0.46788 0.47207 0.49019 Eigenvalues --- 0.49284 0.51191 0.51671 0.52403 0.52475 Eigenvalues --- 0.53137 0.54286 0.54481 0.55750 0.56951 Eigenvalues --- 0.60302 0.66162 1.26775 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 37 36 35 34 33 32 31 30 29 28 RFO step: Lambda=-2.80193148D-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. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.40473 0.59527 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002800 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 3.34963 0.00000 0.00000 0.00000 0.00000 3.34963 R2 3.19905 0.00000 0.00000 -0.00000 0.00000 3.19905 R3 2.53523 -0.00000 -0.00000 -0.00000 -0.00000 2.53523 R4 2.57473 0.00000 0.00000 0.00000 0.00000 2.57473 R5 1.82570 -0.00000 -0.00000 -0.00000 -0.00000 1.82570 R6 2.66165 0.00000 -0.00000 0.00000 0.00000 2.66165 R7 2.56728 0.00000 -0.00000 0.00000 0.00000 2.56728 R8 2.49074 -0.00000 -0.00000 -0.00000 -0.00000 2.49074 R9 2.55151 0.00000 -0.00000 0.00000 0.00000 2.55151 R10 2.49369 0.00000 0.00000 -0.00000 0.00000 2.49369 R11 2.54650 0.00000 0.00000 0.00000 0.00000 2.54650 R12 2.71952 0.00000 -0.00000 0.00000 -0.00000 2.71952 R13 2.52869 0.00000 0.00000 -0.00000 0.00000 2.52869 R14 2.53698 -0.00000 -0.00000 0.00000 -0.00000 2.53698 R15 2.19544 0.00000 0.00000 0.00000 0.00000 2.19544 R16 2.04366 0.00000 0.00000 -0.00000 -0.00000 2.04366 R17 2.04156 -0.00000 -0.00000 -0.00000 -0.00000 2.04156 R18 2.92169 0.00000 0.00000 -0.00000 0.00000 2.92169 R19 2.05654 -0.00000 -0.00000 -0.00000 -0.00000 2.05654 R20 2.06608 -0.00000 -0.00000 -0.00000 -0.00000 2.06608 R21 2.96324 0.00000 0.00000 -0.00000 0.00000 2.96324 R22 2.78663 -0.00000 0.00000 -0.00000 -0.00000 2.78663 R23 2.64204 0.00000 -0.00000 0.00000 0.00000 2.64204 R24 2.63674 -0.00000 -0.00000 0.00000 -0.00000 2.63674 R25 2.62110 0.00000 0.00000 -0.00000 0.00000 2.62110 R26 2.04756 -0.00000 -0.00000 -0.00000 -0.00000 2.04756 R27 2.64241 -0.00000 -0.00000 0.00000 -0.00000 2.64241 R28 2.59762 0.00000 0.00000 0.00000 0.00000 2.59762 R29 2.05770 -0.00000 -0.00000 0.00000 -0.00000 2.05770 R30 2.57805 -0.00000 0.00000 -0.00000 -0.00000 2.57805 R31 2.61849 -0.00000 -0.00000 0.00000 -0.00000 2.61849 R32 2.05040 -0.00000 -0.00000 0.00000 -0.00000 2.05040 R33 2.63972 -0.00000 -0.00000 -0.00000 -0.00000 2.63972 R34 2.04346 -0.00000 -0.00000 -0.00000 -0.00000 2.04346 R35 2.78015 0.00000 -0.00000 -0.00000 -0.00000 2.78015 R36 2.64716 0.00000 -0.00000 -0.00000 -0.00000 2.64716 R37 2.64797 0.00000 -0.00000 -0.00000 -0.00000 2.64797 R38 2.61788 0.00000 0.00000 0.00000 0.00000 2.61788 R39 2.05026 -0.00000 0.00000 -0.00000 0.00000 2.05026 R40 2.64718 0.00000 0.00000 0.00000 0.00000 2.64718 R41 2.04947 0.00000 -0.00000 -0.00000 -0.00000 2.04947 R42 2.64765 0.00000 0.00000 0.00000 0.00000 2.64765 R43 2.70205 0.00000 0.00000 0.00000 0.00000 2.70205 R44 2.61718 -0.00000 -0.00000 0.00000 -0.00000 2.61718 R45 2.04972 -0.00000 0.00000 -0.00000 -0.00000 2.04972 R46 2.04894 -0.00000 0.00000 0.00000 0.00000 2.04894 A1 1.55433 0.00000 0.00000 -0.00000 -0.00000 1.55433 A2 1.89892 -0.00000 -0.00000 0.00000 0.00000 1.89892 A3 1.78666 -0.00000 -0.00000 0.00000 0.00000 1.78666 A4 1.78443 0.00000 0.00000 -0.00000 0.00000 1.78443 A5 1.91566 -0.00000 -0.00000 -0.00000 -0.00000 1.91566 A6 2.10921 0.00000 0.00000 -0.00000 0.00000 2.10921 A7 2.25738 0.00000 0.00000 0.00000 0.00000 2.25738 A8 1.95915 0.00000 -0.00000 0.00000 -0.00000 1.95915 A9 2.01219 -0.00000 -0.00000 0.00000 -0.00000 2.01219 A10 2.15049 0.00000 0.00000 0.00000 0.00000 2.15049 A11 2.12048 0.00000 0.00000 -0.00000 0.00000 2.12049 A12 1.92582 0.00000 0.00000 0.00000 0.00000 1.92582 A13 2.21596 -0.00000 -0.00000 0.00000 -0.00000 2.21596 A14 2.14141 -0.00000 0.00000 -0.00000 -0.00000 2.14141 A15 1.95987 0.00000 0.00000 -0.00000 0.00000 1.95987 A16 1.87668 -0.00000 0.00000 0.00000 0.00000 1.87668 A17 1.91114 -0.00000 -0.00000 0.00000 -0.00000 1.91114 A18 1.91981 -0.00000 -0.00000 0.00000 0.00000 1.91981 A19 1.88204 -0.00000 -0.00000 -0.00000 -0.00000 1.88204 A20 1.91428 0.00000 -0.00000 -0.00000 -0.00000 1.91428 A21 1.83799 -0.00000 -0.00000 -0.00000 -0.00000 1.83799 A22 1.94782 0.00000 0.00000 0.00000 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-0.00000 -0.00000 -0.00570 D95 -0.00119 -0.00000 -0.00000 -0.00000 -0.00000 -0.00119 D96 -3.14159 -0.00000 -0.00000 -0.00000 -0.00000 -3.14159 D97 3.13794 -0.00000 -0.00000 0.00000 -0.00000 3.13794 D98 -0.00246 -0.00000 -0.00000 -0.00000 -0.00000 -0.00246 D99 0.00151 -0.00000 0.00000 -0.00000 0.00000 0.00151 D100 -3.14085 -0.00000 0.00000 -0.00000 0.00000 -3.14085 D101 -3.14129 -0.00000 -0.00000 0.00000 -0.00000 -3.14129 D102 -0.00045 -0.00000 -0.00000 0.00000 -0.00000 -0.00045 D103 0.00063 0.00000 0.00000 0.00000 0.00000 0.00063 D104 3.14129 0.00000 0.00000 -0.00000 0.00000 3.14129 D105 -3.14020 0.00000 0.00000 0.00000 0.00000 -3.14020 D106 0.00046 -0.00000 0.00000 -0.00000 0.00000 0.00046 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000173 0.000006 NO RMS Displacement 0.000028 0.000004 NO Predicted change in Energy=-1.311055D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.191403 5.345260 7.724054 2 9 0 -0.334191 7.412737 1.482933 3 9 0 2.978268 10.160498 4.813257 4 8 0 2.743903 5.924565 5.047905 5 1 0 1.795058 5.746329 5.011790 6 7 0 5.128402 6.101763 1.595808 7 7 0 4.904538 8.157286 2.514192 8 7 0 4.749501 7.197760 3.451380 9 7 0 1.894240 7.714411 8.751845 10 7 0 -0.119096 9.172624 15.934202 11 6 0 5.129641 7.449343 1.423548 12 6 0 4.881044 5.982163 2.884896 13 6 0 4.434565 7.540340 4.813174 14 6 0 2.941061 7.315867 5.144027 15 6 0 2.029995 8.099025 4.136308 16 6 0 1.211853 7.396922 3.246140 17 6 0 0.446073 8.101753 2.329278 18 6 0 0.411178 9.499613 2.324507 19 6 0 1.256961 10.161028 3.182825 20 6 0 2.069580 9.491092 4.050007 21 6 0 2.590795 7.835698 6.478790 22 6 0 2.218868 7.113335 7.601234 23 6 0 1.743240 5.493102 9.349811 24 6 0 1.636307 6.832742 9.730860 25 6 0 1.262153 7.312343 11.070411 26 6 0 1.073399 6.430194 12.142078 27 6 0 0.717865 6.904550 13.394157 28 6 0 0.546157 8.280423 13.593687 29 6 0 0.735399 9.171507 12.529180 30 6 0 1.090396 8.686945 11.281274 31 6 0 0.179220 8.773389 14.884751 32 1 0 5.307530 7.924292 0.468386 33 1 0 4.788315 5.063699 3.446126 34 1 0 1.203759 6.314433 3.199567 35 1 0 -0.324404 10.005357 1.700949 36 1 0 2.608459 8.912610 6.610056 37 1 0 1.569916 4.611623 9.951710 38 1 0 1.209073 5.361901 12.009947 39 1 0 0.574064 6.217323 14.220748 40 1 0 0.602397 10.236365 12.686931 41 1 0 1.239103 9.367512 10.450420 42 1 0 4.694093 8.587508 4.956087 43 1 0 5.024924 6.918766 5.491759 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.043059 0.000000 3 F 5.681409 5.441841 0.000000 4 O 2.793318 4.939468 4.248895 0.000000 5 H 2.770257 4.445610 4.574308 0.966117 0.000000 6 N 6.837665 5.618836 5.607886 4.199310 4.786068 7 N 6.512392 5.390930 3.606809 4.009124 4.660426 8 N 5.313319 5.455724 3.710767 2.862226 3.642838 9 N 2.599526 7.608810 4.761400 4.200553 4.227434 10 N 9.348457 14.559624 11.586413 11.715721 11.606144 11 C 7.263386 5.464278 4.844470 4.599201 5.186056 12 C 5.572905 5.586656 4.979721 3.041265 3.755344 13 C 4.280581 5.817888 2.997670 2.350353 3.197643 14 C 3.331939 4.913275 2.864038 1.408486 1.947887 15 C 4.525615 3.619498 2.367943 2.463523 2.521278 16 C 5.022007 2.345080 3.635029 2.785923 2.486384 17 C 6.304605 1.341587 4.101292 4.172662 3.816236 18 C 7.041517 2.370416 3.636014 5.063543 4.819103 19 C 6.684876 3.602013 2.370909 4.861804 4.808766 20 C 5.540883 4.085039 1.362486 3.764389 3.876034 21 C 2.812913 5.804569 2.885971 2.392343 2.674089 22 C 1.772549 6.636366 4.199370 2.865018 2.958639 23 C 1.692865 8.359933 6.624968 4.437779 4.345714 24 C 2.558907 8.499856 6.087498 4.897104 4.845113 25 C 3.991369 9.719985 7.085832 6.355478 6.280388 26 C 4.684650 10.796484 8.441285 7.305719 7.199269 27 C 6.062406 11.968389 9.452114 8.644370 8.530294 28 C 6.765693 12.173670 9.302999 9.132937 9.034951 29 C 6.312634 11.236408 8.095926 8.399178 8.328618 30 C 5.003288 9.983012 6.897148 7.015677 6.960618 31 C 8.190026 13.480493 10.544844 10.557317 10.452243 32 H 8.307007 5.754999 5.413315 5.616322 6.141946 33 H 5.012375 5.967594 5.578770 2.736130 3.446285 34 H 4.731355 2.553115 4.532670 2.437292 1.989102 35 H 8.020199 2.601789 4.540724 6.104874 5.795956 36 H 3.760441 6.098869 2.218664 3.374474 3.638876 37 H 2.426298 9.120967 7.692670 5.210506 5.073565 38 H 4.397059 10.835387 8.828869 7.151387 7.033162 39 H 6.751542 12.825984 10.479967 9.430534 9.301483 40 H 7.146887 11.592223 8.224674 9.029529 8.971659 41 H 4.951612 9.311940 5.952405 6.580690 6.557496 42 H 4.943407 6.223064 2.332114 3.301959 4.059533 43 H 3.935467 6.710798 3.893327 2.527547 3.469440 6 7 8 9 10 6 N 0.000000 7 N 2.262459 0.000000 8 N 2.188132 1.350203 0.000000 9 N 8.016814 6.940198 6.042712 0.000000 10 N 15.574209 14.365392 13.543418 7.600406 0.000000 11 C 1.358547 1.319605 2.078437 8.015111 15.526687 12 C 1.318043 2.206611 1.347547 6.807553 14.334045 13 C 3.591985 2.426276 1.439107 4.690062 12.127549 14 C 4.341471 3.388105 2.479810 3.777701 11.368377 15 C 4.476977 3.301159 2.945695 4.633523 12.039996 16 C 4.443015 3.840549 3.549189 5.556910 12.880663 17 C 5.144137 4.462643 4.538261 6.595195 13.658702 18 C 5.859060 4.693411 5.038791 6.833527 13.623946 19 C 5.829607 4.215077 4.588128 6.116049 12.863441 20 C 5.183343 3.489234 3.577668 5.029376 12.088251 21 C 5.769705 4.601615 3.772558 2.380478 9.926515 22 C 6.749357 5.846422 4.861329 1.338126 8.896353 23 C 8.482591 7.988577 6.836296 2.305337 7.769260 24 C 8.883025 8.032188 7.018339 1.342512 6.858421 25 C 10.304440 9.337547 8.379998 2.436584 5.387482 26 C 11.303748 10.505077 9.467371 3.717078 4.829407 27 C 12.621345 11.724812 10.733074 4.857036 3.506635 28 C 13.026612 11.906546 11.032074 5.057779 2.591640 29 C 12.176224 10.895427 10.120037 4.211211 3.510604 30 C 10.807262 9.575486 8.770061 2.826659 4.832028 31 C 14.430107 13.256656 12.413382 6.455638 1.161778 32 H 2.150530 2.098097 3.120496 8.961600 16.437702 33 H 2.148700 3.233000 2.134420 6.599439 14.032748 34 H 4.245008 4.190657 3.662781 5.767538 13.118313 35 H 6.706876 5.605226 6.057320 7.738601 14.259070 36 H 6.276437 4.755901 4.183540 2.555983 9.718378 37 H 9.203502 8.888650 7.684540 3.342477 7.710104 38 H 11.151808 10.565983 9.442144 4.076639 5.628980 39 H 13.421791 12.631703 11.592016 5.821773 3.485713 40 H 12.672516 11.239022 10.570099 4.849125 3.492401 41 H 10.207640 8.825179 8.125102 2.459086 5.652836 42 H 4.202265 2.488419 2.049051 4.796796 12.001174 43 H 3.982039 3.227124 2.077701 4.589378 11.856873 11 12 13 14 15 11 C 0.000000 12 C 2.085654 0.000000 13 C 3.461354 2.519031 0.000000 14 C 4.318525 3.262817 1.546093 0.000000 15 C 4.170007 3.765053 2.559733 1.568080 0.000000 16 C 4.321302 3.949051 3.586368 2.568795 1.398107 17 C 4.814748 4.946751 4.732123 3.842577 2.402951 18 C 5.222952 5.715435 5.120532 4.372499 2.804432 19 C 5.044397 5.539463 4.429809 3.844145 2.399702 20 C 4.520066 4.644825 3.159274 2.586109 1.395302 21 C 5.670139 4.647248 2.502199 1.474620 2.423027 22 C 6.837346 5.532683 3.586771 2.569134 3.607349 23 C 8.838565 7.202786 5.658223 4.737707 5.835552 24 C 9.032996 7.623584 5.702156 4.793207 5.749563 25 C 10.394142 9.048116 7.019202 6.159608 7.020700 26 C 11.505591 10.019696 8.138961 7.296937 8.233615 27 C 12.769340 11.341404 9.372906 8.554323 9.426358 28 C 13.031166 11.779280 9.631451 8.835309 9.574795 29 C 12.066907 10.971349 8.710986 7.927725 8.559585 30 C 10.724827 9.601251 7.371193 6.555197 7.230424 31 C 14.403602 13.186911 11.002956 10.229068 10.927450 32 H 1.081460 3.129421 4.448221 5.275601 4.922034 33 H 3.146207 1.080349 2.850914 3.371569 4.159073 34 H 4.455874 3.705651 3.813749 2.793209 2.178283 35 H 6.029657 6.684647 6.197583 5.454485 3.886936 36 H 5.949569 5.256328 2.906298 2.193046 2.667578 37 H 9.667153 7.923498 6.571769 5.683907 6.796510 38 H 11.480423 9.855692 8.181866 7.345654 8.376154 39 H 13.639629 12.128765 10.254574 9.444382 10.361297 40 H 12.455008 11.510211 9.162429 8.419861 8.928573 41 H 10.014992 9.053258 6.732613 5.938326 6.488650 42 H 3.736837 3.333557 1.088274 2.173824 2.829854 43 H 4.104000 2.773745 1.093324 2.149672 3.492830 16 17 18 19 20 16 C 0.000000 17 C 1.387027 0.000000 18 C 2.431419 1.398303 0.000000 19 C 2.765199 2.372065 1.374601 0.000000 20 C 2.401551 2.743528 2.393265 1.364247 0.000000 21 C 3.541756 4.678576 4.977691 4.248489 2.985127 22 C 4.478990 5.649186 6.066788 5.453076 4.276357 23 C 6.415739 7.601025 8.196427 7.749692 6.646679 24 C 6.523041 7.603319 7.966631 7.355145 6.287021 25 C 7.824890 8.814565 9.055338 8.386242 7.394928 26 C 8.949382 9.973900 10.307500 9.706752 8.708793 27 C 10.171957 11.132777 11.373898 10.731570 9.789304 28 C 10.406510 11.266271 11.335743 10.603206 9.740039 29 C 9.463139 10.259926 10.215093 9.413051 8.589444 30 C 8.138937 8.994211 9.019170 8.233197 7.341435 31 C 11.765130 12.576256 12.583359 11.833096 11.021807 32 H 4.976806 5.208471 5.468188 5.364538 5.076139 33 H 4.274927 5.415920 6.332037 6.206654 5.230488 34 H 1.083521 2.127441 3.396953 3.847000 3.400597 35 H 3.398770 2.147589 1.088890 2.172764 3.393184 36 H 3.945092 4.863997 4.851654 3.889860 2.679344 37 H 7.269854 8.458458 9.132872 8.758519 7.673916 38 H 8.996980 10.089813 10.562436 10.047488 9.008404 39 H 11.056232 12.040537 12.341820 11.741163 10.788795 40 H 9.877369 10.576483 10.390342 9.526918 8.792298 41 H 7.468978 8.257360 8.169050 7.310809 6.455250 42 H 4.058006 5.018143 5.108866 4.175441 2.919849 43 H 4.450949 5.689167 6.162703 5.480966 4.174874 21 22 23 24 25 21 C 0.000000 22 C 1.385647 0.000000 23 C 3.801166 2.430822 0.000000 24 C 3.534533 2.225627 1.396879 0.000000 25 C 4.808552 3.604177 2.549814 1.471191 0.000000 26 C 6.029159 4.732656 3.020527 2.508561 1.400816 27 C 7.224763 5.987868 4.404580 3.777359 2.421227 28 C 7.416204 6.330051 5.216575 4.266806 2.795845 29 C 6.467928 5.542689 4.965360 3.756600 2.421149 30 C 5.102908 4.158412 3.789115 2.477876 1.401248 31 C 8.795177 7.743743 6.621330 5.696648 4.225706 32 H 6.596473 7.815050 9.873933 10.023112 11.364087 33 H 4.659413 5.297924 6.656603 7.250004 8.695973 34 H 3.871875 4.587304 6.228252 6.566089 7.934067 35 H 6.002797 7.045948 9.118151 8.853776 9.877059 36 H 1.085026 2.090839 4.466307 3.874319 4.926273 37 H 4.847476 3.493485 1.081355 2.233059 2.939404 38 H 6.214702 4.850150 2.716408 2.745932 2.165588 39 H 8.162368 6.879403 5.061374 4.654696 3.405461 40 H 6.946794 6.183090 5.910706 4.625146 3.405631 41 H 4.466248 3.762860 4.059132 2.664694 2.146774 42 H 2.703277 3.911104 6.130880 5.935294 7.126656 43 H 2.782082 3.515920 5.261799 5.427716 6.740527 26 27 28 29 30 26 C 0.000000 27 C 1.385324 0.000000 28 C 2.410083 1.400829 0.000000 29 C 2.789065 2.426435 1.401078 0.000000 30 C 2.415408 2.789263 2.410127 1.384952 0.000000 31 C 3.716501 2.450422 1.429862 2.452865 3.717898 32 H 12.507408 13.754288 13.966782 12.958497 11.631182 33 H 9.554448 10.905074 11.459328 10.761137 9.391063 34 H 8.944210 10.223209 10.598834 9.768516 8.423517 35 H 11.124424 12.142176 12.048672 10.911878 9.773561 36 H 6.254763 7.323297 7.309162 6.213808 4.916881 37 H 2.889886 4.223026 5.269930 5.303990 4.313459 38 H 1.084950 2.130044 3.386068 3.873895 3.406019 39 H 2.148377 1.084533 2.156470 3.408025 3.873776 40 H 3.873712 3.408005 2.156636 1.084665 2.148189 41 H 3.393670 3.873430 3.397361 2.147877 1.084252 42 H 8.330780 9.478596 9.586856 8.565282 7.280420 43 H 7.751128 8.999937 9.357067 8.544013 7.219796 31 32 33 34 35 31 C 0.000000 32 H 15.324885 0.000000 33 H 12.878187 4.161671 0.000000 34 H 11.984977 5.185743 3.804493 0.000000 35 H 13.250812 6.129332 7.321579 4.266622 0.000000 36 H 8.625031 6.780992 5.438413 4.511667 5.821951 37 H 6.602214 10.718067 7.272214 6.973168 10.037723 38 H 4.578574 12.512826 9.286492 8.861723 11.410025 39 H 2.670257 14.644006 11.626833 11.039582 13.111133 40 H 2.673909 13.295743 11.387312 10.283640 11.027426 41 H 4.597785 10.875476 8.954320 7.867491 8.910929 42 H 10.908575 4.577730 3.834851 4.520472 6.147482 43 H 10.730740 5.130811 2.771619 4.496739 7.246557 36 37 38 39 40 36 H 0.000000 37 H 5.544702 0.000000 38 H 6.612461 2.220240 0.000000 39 H 8.326222 4.668477 2.454104 0.000000 40 H 6.534908 6.328922 4.958504 4.301871 0.000000 41 H 4.102496 4.793394 4.298598 4.957957 2.482394 42 H 2.681637 7.108051 8.503343 10.412798 8.900936 43 H 3.326455 6.095174 7.711765 9.823311 9.073903 41 42 43 41 H 0.000000 42 H 6.537053 0.000000 43 H 6.702023 1.783562 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): 0.3177097 0.0584339 0.0553671 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 2805.3615501680 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 : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.92D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-102033.chk" B after Tr= -0.000040 0.000023 -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= 36834048. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 1465. Iteration 1 A*A^-1 deviation from orthogonality is 2.12D-15 for 1706 220. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 604. Iteration 1 A^-1*A deviation from orthogonality is 2.16D-15 for 2349 1831. Error on total polarization charges = 0.00580 SCF Done: E(RPBE1PBE) = -1753.08832305 A.U. after 5 cycles NFock= 5 Conv=0.83D-08 -V/T= 2.0069 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 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 0.000000428 0.000000017 0.000000025 2 9 -0.000000721 -0.000000422 0.000000339 3 9 -0.000000630 0.000000111 -0.000000123 4 8 -0.000000013 0.000000073 -0.000000061 5 1 -0.000000003 -0.000000079 0.000000071 6 7 -0.000000525 0.000000386 -0.000000410 7 7 -0.000000665 0.000000330 -0.000000374 8 7 -0.000000435 0.000000345 -0.000000341 9 7 0.000000239 -0.000000007 0.000000019 10 7 0.000001009 -0.000000226 0.000000293 11 6 -0.000000728 0.000000343 -0.000000409 12 6 -0.000000299 0.000000350 -0.000000352 13 6 -0.000000295 0.000000304 -0.000000310 14 6 -0.000000195 0.000000107 -0.000000106 15 6 -0.000000453 -0.000000079 0.000000012 16 6 -0.000000460 -0.000000172 0.000000146 17 6 -0.000000692 -0.000000273 0.000000234 18 6 -0.000000897 -0.000000299 0.000000223 19 6 -0.000000901 -0.000000169 0.000000067 20 6 -0.000000686 -0.000000072 -0.000000013 21 6 -0.000000094 0.000000049 -0.000000070 22 6 0.000000162 0.000000018 0.000000003 23 6 0.000000640 -0.000000047 0.000000076 24 6 0.000000488 -0.000000052 0.000000084 25 6 0.000000605 -0.000000078 0.000000133 26 6 0.000000874 -0.000000102 0.000000166 27 6 0.000000973 -0.000000118 0.000000210 28 6 0.000000812 -0.000000157 0.000000227 29 6 0.000000547 -0.000000148 0.000000196 30 6 0.000000449 -0.000000102 0.000000132 31 6 0.000000926 -0.000000204 0.000000236 32 1 -0.000000930 0.000000377 -0.000000430 33 1 -0.000000113 0.000000331 -0.000000326 34 1 -0.000000326 -0.000000173 0.000000144 35 1 -0.000001051 -0.000000420 0.000000321 36 1 -0.000000230 0.000000058 -0.000000074 37 1 0.000000842 -0.000000052 0.000000116 38 1 0.000001011 -0.000000083 0.000000152 39 1 0.000001190 -0.000000146 0.000000228 40 1 0.000000417 -0.000000159 0.000000184 41 1 0.000000236 -0.000000092 0.000000106 42 1 -0.000000411 0.000000335 -0.000000360 43 1 -0.000000093 0.000000394 -0.000000383 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001190 RMS 0.000000410 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000040 RMS 0.000000011 Search for a local minimum. Step number 38 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 38 DE= 1.77D-11 DEPred=-1.31D-11 R=-1.35D+00 Trust test=-1.35D+00 RLast= 8.86D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 0 0 -1 -1 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00072 0.00321 0.00416 0.00500 0.00895 Eigenvalues --- 0.01230 0.01495 0.01542 0.01709 0.01796 Eigenvalues --- 0.01828 0.01871 0.01960 0.02031 0.02067 Eigenvalues --- 0.02073 0.02075 0.02138 0.02143 0.02159 Eigenvalues --- 0.02179 0.02183 0.02209 0.02216 0.02219 Eigenvalues --- 0.02299 0.02303 0.02377 0.02489 0.02514 Eigenvalues --- 0.02540 0.03370 0.03980 0.04757 0.04867 Eigenvalues --- 0.05521 0.06192 0.06459 0.07244 0.07447 Eigenvalues --- 0.07962 0.08258 0.09478 0.12606 0.12859 Eigenvalues --- 0.15565 0.15685 0.15813 0.15945 0.15972 Eigenvalues --- 0.15987 0.16002 0.16006 0.16016 0.16115 Eigenvalues --- 0.16241 0.16471 0.19112 0.20882 0.22040 Eigenvalues --- 0.22528 0.22938 0.23318 0.23470 0.23679 Eigenvalues --- 0.23894 0.24337 0.24415 0.24858 0.24919 Eigenvalues --- 0.25072 0.25100 0.25251 0.25864 0.26043 Eigenvalues --- 0.27323 0.28323 0.32167 0.33445 0.34234 Eigenvalues --- 0.34356 0.34716 0.34956 0.35234 0.35317 Eigenvalues --- 0.35364 0.35380 0.35458 0.35546 0.35744 Eigenvalues --- 0.35834 0.35929 0.36383 0.36748 0.39385 Eigenvalues --- 0.40264 0.40645 0.40993 0.41858 0.42475 Eigenvalues --- 0.43335 0.43828 0.44691 0.45513 0.45845 Eigenvalues --- 0.46273 0.46651 0.46798 0.47207 0.49029 Eigenvalues --- 0.49277 0.51106 0.51672 0.52407 0.52447 Eigenvalues --- 0.53205 0.54318 0.54475 0.55805 0.56959 Eigenvalues --- 0.60315 0.66257 1.26778 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 38 37 36 35 34 33 32 31 30 29 RFO step: Lambda=-2.71491005D-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. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.68539 0.31461 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000873 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 3.34963 0.00000 -0.00000 0.00000 -0.00000 3.34963 R2 3.19905 -0.00000 -0.00000 0.00000 0.00000 3.19905 R3 2.53523 0.00000 0.00000 -0.00000 -0.00000 2.53523 R4 2.57473 0.00000 -0.00000 0.00000 0.00000 2.57473 R5 1.82570 0.00000 0.00000 -0.00000 -0.00000 1.82570 R6 2.66165 -0.00000 -0.00000 -0.00000 -0.00000 2.66165 R7 2.56728 -0.00000 -0.00000 -0.00000 -0.00000 2.56728 R8 2.49074 0.00000 0.00000 0.00000 0.00000 2.49074 R9 2.55151 -0.00000 -0.00000 -0.00000 -0.00000 2.55151 R10 2.49369 0.00000 -0.00000 0.00000 0.00000 2.49369 R11 2.54650 0.00000 -0.00000 0.00000 0.00000 2.54650 R12 2.71952 0.00000 0.00000 0.00000 0.00000 2.71952 R13 2.52869 -0.00000 -0.00000 0.00000 -0.00000 2.52869 R14 2.53698 0.00000 0.00000 0.00000 0.00000 2.53698 R15 2.19544 -0.00000 -0.00000 0.00000 0.00000 2.19544 R16 2.04366 -0.00000 0.00000 -0.00000 -0.00000 2.04366 R17 2.04156 0.00000 0.00000 -0.00000 -0.00000 2.04156 R18 2.92169 -0.00000 -0.00000 0.00000 0.00000 2.92169 R19 2.05654 -0.00000 0.00000 -0.00000 -0.00000 2.05654 R20 2.06608 0.00000 0.00000 -0.00000 -0.00000 2.06608 R21 2.96324 -0.00000 -0.00000 0.00000 0.00000 2.96324 R22 2.78663 -0.00000 0.00000 -0.00000 -0.00000 2.78663 R23 2.64204 -0.00000 -0.00000 0.00000 0.00000 2.64204 R24 2.63674 0.00000 0.00000 -0.00000 -0.00000 2.63674 R25 2.62110 0.00000 -0.00000 0.00000 0.00000 2.62110 R26 2.04756 -0.00000 0.00000 -0.00000 -0.00000 2.04756 R27 2.64241 -0.00000 0.00000 -0.00000 -0.00000 2.64241 R28 2.59762 -0.00000 -0.00000 0.00000 0.00000 2.59762 R29 2.05770 -0.00000 0.00000 -0.00000 -0.00000 2.05770 R30 2.57805 0.00000 0.00000 0.00000 0.00000 2.57805 R31 2.61849 0.00000 0.00000 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1.78443 0.00000 -0.00000 0.00000 0.00000 1.78443 A5 1.91566 -0.00000 0.00000 -0.00000 -0.00000 1.91566 A6 2.10921 -0.00000 -0.00000 0.00000 0.00000 2.10921 A7 2.25738 0.00000 -0.00000 0.00000 0.00000 2.25738 A8 1.95915 0.00000 0.00000 0.00000 0.00000 1.95915 A9 2.01219 0.00000 0.00000 -0.00000 -0.00000 2.01219 A10 2.15049 0.00000 -0.00000 0.00000 0.00000 2.15049 A11 2.12049 -0.00000 -0.00000 -0.00000 -0.00000 2.12048 A12 1.92582 0.00000 -0.00000 0.00000 0.00000 1.92582 A13 2.21596 0.00000 0.00000 -0.00000 -0.00000 2.21596 A14 2.14141 -0.00000 0.00000 -0.00000 -0.00000 2.14141 A15 1.95987 0.00000 -0.00000 0.00000 0.00000 1.95987 A16 1.87668 -0.00000 -0.00000 0.00000 -0.00000 1.87668 A17 1.91114 -0.00000 0.00000 -0.00000 -0.00000 1.91114 A18 1.91981 -0.00000 -0.00000 0.00000 -0.00000 1.91981 A19 1.88204 -0.00000 0.00000 -0.00000 -0.00000 1.88204 A20 1.91428 0.00000 0.00000 -0.00000 -0.00000 1.91428 A21 1.83799 0.00000 0.00000 0.00000 0.00000 1.83799 A22 1.94782 -0.00000 -0.00000 0.00000 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-0.00000 0.00000 -0.00570 D95 -0.00119 0.00000 0.00000 -0.00000 0.00000 -0.00119 D96 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D97 3.13794 0.00000 0.00000 0.00000 0.00000 3.13794 D98 -0.00246 0.00000 0.00000 0.00000 0.00000 -0.00246 D99 0.00151 0.00000 -0.00000 -0.00000 -0.00000 0.00151 D100 -3.14085 0.00000 -0.00000 0.00000 -0.00000 -3.14085 D101 -3.14129 0.00000 0.00000 -0.00000 0.00000 -3.14129 D102 -0.00045 0.00000 0.00000 -0.00000 0.00000 -0.00045 D103 0.00063 -0.00000 -0.00000 0.00000 -0.00000 0.00063 D104 3.14129 -0.00000 -0.00000 0.00000 -0.00000 3.14129 D105 -3.14020 -0.00000 -0.00000 -0.00000 -0.00000 -3.14020 D106 0.00046 0.00000 -0.00000 -0.00000 -0.00000 0.00046 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000054 0.000006 NO RMS Displacement 0.000009 0.000004 NO Predicted change in Energy=-1.918544D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.191407 5.345260 7.724055 2 9 0 -0.334193 7.412730 1.482935 3 9 0 2.978263 10.160499 4.813257 4 8 0 2.743908 5.924566 5.047905 5 1 0 1.795062 5.746327 5.011790 6 7 0 5.128404 6.101765 1.595808 7 7 0 4.904537 8.157289 2.514191 8 7 0 4.749502 7.197763 3.451379 9 7 0 1.894241 7.714411 8.751845 10 7 0 -0.119096 9.172625 15.934202 11 6 0 5.129641 7.449345 1.423547 12 6 0 4.881048 5.982166 2.884896 13 6 0 4.434565 7.540344 4.813173 14 6 0 2.941062 7.315868 5.144027 15 6 0 2.029993 8.099024 4.136309 16 6 0 1.211853 7.396919 3.246141 17 6 0 0.446071 8.101748 2.329279 18 6 0 0.411173 9.499608 2.324508 19 6 0 1.256954 10.161025 3.182825 20 6 0 2.069575 9.491091 4.050007 21 6 0 2.590795 7.835698 6.478790 22 6 0 2.218869 7.113335 7.601234 23 6 0 1.743242 5.493101 9.349811 24 6 0 1.636307 6.832742 9.730860 25 6 0 1.262153 7.312343 11.070411 26 6 0 1.073384 6.430193 12.142074 27 6 0 0.717849 6.904549 13.394153 28 6 0 0.546157 8.280423 13.593687 29 6 0 0.735415 9.171508 12.529183 30 6 0 1.090411 8.686947 11.281277 31 6 0 0.179220 8.773390 14.884751 32 1 0 5.307528 7.924294 0.468385 33 1 0 4.788320 5.063703 3.446127 34 1 0 1.203761 6.314430 3.199568 35 1 0 -0.324410 10.005351 1.700950 36 1 0 2.608459 8.912611 6.610056 37 1 0 1.569921 4.611623 9.951711 38 1 0 1.209045 5.361899 12.009941 39 1 0 0.574036 6.217321 14.220742 40 1 0 0.602424 10.236368 12.686937 41 1 0 1.239130 9.367514 10.450427 42 1 0 4.694092 8.587512 4.956085 43 1 0 5.024926 6.918772 5.491759 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.043057 0.000000 3 F 5.681409 5.441841 0.000000 4 O 2.793319 4.939468 4.248895 0.000000 5 H 2.770257 4.445609 4.574308 0.966117 0.000000 6 N 6.837664 5.618837 5.607888 4.199309 4.786067 7 N 6.512393 5.390932 3.606811 4.009124 4.660426 8 N 5.313320 5.455725 3.710768 2.862225 3.642837 9 N 2.599526 7.608809 4.761400 4.200553 4.227434 10 N 9.348458 14.559622 11.586412 11.715722 11.606145 11 C 7.263387 5.464279 4.844472 4.599200 5.186056 12 C 5.572905 5.586657 4.979722 3.041265 3.755343 13 C 4.280582 5.817888 2.997670 2.350353 3.197643 14 C 3.331940 4.913275 2.864039 1.408486 1.947887 15 C 4.525615 3.619498 2.367943 2.463524 2.521278 16 C 5.022006 2.345080 3.635029 2.785923 2.486384 17 C 6.304604 1.341587 4.101292 4.172662 3.816235 18 C 7.041516 2.370416 3.636014 5.063543 4.819103 19 C 6.684875 3.602013 2.370909 4.861804 4.808766 20 C 5.540883 4.085039 1.362486 3.764389 3.876034 21 C 2.812913 5.804569 2.885971 2.392343 2.674089 22 C 1.772548 6.636365 4.199370 2.865018 2.958639 23 C 1.692865 8.359931 6.624968 4.437779 4.345714 24 C 2.558907 8.499854 6.087498 4.897104 4.845113 25 C 3.991369 9.719983 7.085831 6.355478 6.280388 26 C 4.684650 10.796475 8.441286 7.305719 7.199266 27 C 6.062407 11.968382 9.452115 8.644370 8.530292 28 C 6.765693 12.173668 9.302998 9.132938 9.034952 29 C 6.312634 11.236412 8.095925 8.399178 8.328620 30 C 5.003288 9.983017 6.897147 7.015677 6.960621 31 C 8.190027 13.480491 10.544843 10.557317 10.452244 32 H 8.307007 5.755000 5.413317 5.616322 6.141945 33 H 5.012374 5.967595 5.578771 2.736129 3.446284 34 H 4.731354 2.553115 4.532670 2.437292 1.989102 35 H 8.020197 2.601789 4.540724 6.104874 5.795956 36 H 3.760441 6.098869 2.218664 3.374474 3.638876 37 H 2.426298 9.120965 7.692670 5.210506 5.073565 38 H 4.397059 10.835374 8.828871 7.151387 7.033158 39 H 6.751542 12.825973 10.479968 9.430534 9.301480 40 H 7.146888 11.592232 8.224671 9.029529 8.971663 41 H 4.951612 9.311950 5.952403 6.580690 6.557501 42 H 4.943408 6.223064 2.332114 3.301959 4.059533 43 H 3.935469 6.710798 3.893326 2.527548 3.469441 6 7 8 9 10 6 N 0.000000 7 N 2.262459 0.000000 8 N 2.188132 1.350203 0.000000 9 N 8.016814 6.940199 6.042713 0.000000 10 N 15.574208 14.365392 13.543418 7.600405 0.000000 11 C 1.358547 1.319605 2.078437 8.015112 15.526687 12 C 1.318043 2.206611 1.347547 6.807553 14.334045 13 C 3.591986 2.426276 1.439107 4.690062 12.127549 14 C 4.341471 3.388106 2.479810 3.777701 11.368376 15 C 4.476978 3.301161 2.945696 4.633523 12.039995 16 C 4.443016 3.840550 3.549189 5.556909 12.880662 17 C 5.144138 4.462645 4.538262 6.595194 13.658701 18 C 5.859062 4.693413 5.038792 6.833526 13.623945 19 C 5.829608 4.215079 4.588129 6.116048 12.863439 20 C 5.183344 3.489236 3.577669 5.029375 12.088250 21 C 5.769705 4.601616 3.772558 2.380478 9.926514 22 C 6.749356 5.846423 4.861330 1.338126 8.896353 23 C 8.482591 7.988578 6.836297 2.305337 7.769260 24 C 8.883025 8.032189 7.018340 1.342512 6.858421 25 C 10.304440 9.337548 8.379998 2.436584 5.387482 26 C 11.303750 10.505081 9.467374 3.717078 4.829407 27 C 12.621347 11.724816 10.733078 4.857036 3.506635 28 C 13.026612 11.906547 11.032074 5.057779 2.591640 29 C 12.176221 10.895426 10.120034 4.211211 3.510604 30 C 10.807260 9.575484 8.770058 2.826658 4.832028 31 C 14.430107 13.256657 12.413382 6.455638 1.161778 32 H 2.150530 2.098097 3.120496 8.961601 16.437703 33 H 2.148700 3.232999 2.134420 6.599439 14.032747 34 H 4.245008 4.190658 3.662781 5.767537 13.118312 35 H 6.706878 5.605228 6.057321 7.738600 14.259068 36 H 6.276437 4.755902 4.183540 2.555983 9.718377 37 H 9.203501 8.888651 7.684541 3.342477 7.710105 38 H 11.151813 10.565990 9.442151 4.076640 5.628980 39 H 13.421794 12.631708 11.592021 5.821773 3.485713 40 H 12.672513 11.239018 10.570095 4.849125 3.492401 41 H 10.207636 8.825174 8.125096 2.459085 5.652836 42 H 4.202265 2.488419 2.049051 4.796798 12.001174 43 H 3.982040 3.227124 2.077701 4.589378 11.856873 11 12 13 14 15 11 C 0.000000 12 C 2.085654 0.000000 13 C 3.461354 2.519031 0.000000 14 C 4.318525 3.262817 1.546093 0.000000 15 C 4.170008 3.765054 2.559733 1.568080 0.000000 16 C 4.321303 3.949052 3.586368 2.568795 1.398107 17 C 4.814749 4.946752 4.732123 3.842577 2.402951 18 C 5.222954 5.715436 5.120533 4.372499 2.804432 19 C 5.044399 5.539465 4.429810 3.844145 2.399702 20 C 4.520068 4.644827 3.159274 2.586110 1.395302 21 C 5.670140 4.647248 2.502199 1.474620 2.423027 22 C 6.837347 5.532683 3.586772 2.569134 3.607349 23 C 8.838565 7.202786 5.658224 4.737707 5.835552 24 C 9.032996 7.623584 5.702157 4.793207 5.749562 25 C 10.394143 9.048117 7.019203 6.159608 7.020699 26 C 11.505594 10.019699 8.138965 7.296938 8.233612 27 C 12.769343 11.341406 9.372910 8.554323 9.426356 28 C 13.031166 11.779280 9.631451 8.835309 9.574794 29 C 12.066906 10.971347 8.710983 7.927724 8.559585 30 C 10.724825 9.601249 7.371190 6.555197 7.230425 31 C 14.403602 13.186911 11.002956 10.229068 10.927449 32 H 1.081460 3.129421 4.448221 5.275601 4.922035 33 H 3.146207 1.080349 2.850914 3.371569 4.159073 34 H 4.455874 3.705651 3.813749 2.793209 2.178283 35 H 6.029659 6.684649 6.197583 5.454485 3.886936 36 H 5.949569 5.256328 2.906298 2.193046 2.667578 37 H 9.667153 7.923498 6.571770 5.683907 6.796509 38 H 11.480428 9.855697 8.181874 7.345655 8.376150 39 H 13.639633 12.128769 10.254580 9.444383 10.361294 40 H 12.455004 11.510207 9.162424 8.419860 8.928575 41 H 10.014988 9.053253 6.732606 5.938325 6.488653 42 H 3.736837 3.333557 1.088274 2.173824 2.829854 43 H 4.104000 2.773745 1.093324 2.149672 3.492830 16 17 18 19 20 16 C 0.000000 17 C 1.387027 0.000000 18 C 2.431419 1.398303 0.000000 19 C 2.765199 2.372065 1.374601 0.000000 20 C 2.401551 2.743528 2.393265 1.364247 0.000000 21 C 3.541756 4.678576 4.977691 4.248489 2.985127 22 C 4.478989 5.649185 6.066787 5.453076 4.276356 23 C 6.415737 7.601024 8.196425 7.749690 6.646678 24 C 6.523039 7.603318 7.966629 7.355143 6.287020 25 C 7.824889 8.814564 9.055336 8.386240 7.394926 26 C 8.949378 9.973894 10.307494 9.706747 8.708791 27 C 10.171953 11.132771 11.373892 10.731565 9.789302 28 C 10.406510 11.266269 11.335741 10.603204 9.740038 29 C 9.463141 10.259929 10.215095 9.413052 8.589444 30 C 8.138940 8.994215 9.019174 8.233199 7.341435 31 C 11.765129 12.576255 12.583358 11.833094 11.021806 32 H 4.976807 5.208472 5.468190 5.364541 5.076141 33 H 4.274928 5.415921 6.332038 6.206655 5.230489 34 H 1.083521 2.127441 3.396953 3.847000 3.400597 35 H 3.398770 2.147589 1.088890 2.172764 3.393184 36 H 3.945093 4.863997 4.851654 3.889860 2.679344 37 H 7.269853 8.458456 9.132870 8.758517 7.673915 38 H 8.996972 10.089803 10.562426 10.047481 9.008401 39 H 11.056226 12.040528 12.341811 11.741157 10.788792 40 H 9.877374 10.576489 10.390348 9.526921 8.792299 41 H 7.468984 8.257369 8.169058 7.310815 6.455252 42 H 4.058005 5.018143 5.108866 4.175441 2.919848 43 H 4.450949 5.689168 6.162703 5.480966 4.174874 21 22 23 24 25 21 C 0.000000 22 C 1.385647 0.000000 23 C 3.801166 2.430822 0.000000 24 C 3.534533 2.225627 1.396879 0.000000 25 C 4.808552 3.604177 2.549814 1.471191 0.000000 26 C 6.029159 4.732657 3.020527 2.508561 1.400816 27 C 7.224764 5.987868 4.404580 3.777359 2.421228 28 C 7.416203 6.330051 5.216575 4.266806 2.795845 29 C 6.467927 5.542688 4.965360 3.756600 2.421150 30 C 5.102907 4.158411 3.789116 2.477876 1.401248 31 C 8.795177 7.743743 6.621331 5.696649 4.225706 32 H 6.596473 7.815050 9.873933 10.023113 11.364088 33 H 4.659412 5.297923 6.656603 7.250004 8.695973 34 H 3.871875 4.587304 6.228250 6.566088 7.934066 35 H 6.002797 7.045947 9.118149 8.853773 9.877057 36 H 1.085026 2.090839 4.466307 3.874319 4.926273 37 H 4.847476 3.493485 1.081355 2.233059 2.939405 38 H 6.214704 4.850151 2.716408 2.745932 2.165588 39 H 8.162369 6.879403 5.061374 4.654696 3.405461 40 H 6.946792 6.183090 5.910707 4.625146 3.405631 41 H 4.466246 3.762859 4.059132 2.664694 2.146774 42 H 2.703278 3.911105 6.130882 5.935296 7.126657 43 H 2.782082 3.515921 5.261801 5.427718 6.740528 26 27 28 29 30 26 C 0.000000 27 C 1.385324 0.000000 28 C 2.410083 1.400829 0.000000 29 C 2.789065 2.426435 1.401078 0.000000 30 C 2.415408 2.789263 2.410127 1.384952 0.000000 31 C 3.716501 2.450422 1.429862 2.452865 3.717898 32 H 12.507411 13.754291 13.966783 12.958496 11.631180 33 H 9.554451 10.905076 11.459328 10.761135 9.391060 34 H 8.944205 10.223205 10.598833 9.768519 8.423521 35 H 11.124416 12.142169 12.048670 10.911881 9.773565 36 H 6.254764 7.323298 7.309162 6.213806 4.916879 37 H 2.889885 4.223026 5.269931 5.303991 4.313461 38 H 1.084950 2.130044 3.386068 3.873895 3.406019 39 H 2.148377 1.084533 2.156470 3.408025 3.873776 40 H 3.873712 3.408005 2.156636 1.084665 2.148189 41 H 3.393670 3.873430 3.397361 2.147877 1.084252 42 H 8.330786 9.478601 9.586857 8.565278 7.280416 43 H 7.751134 8.999942 9.357067 8.544008 7.219791 31 32 33 34 35 31 C 0.000000 32 H 15.324885 0.000000 33 H 12.878187 4.161671 0.000000 34 H 11.984976 5.185743 3.804494 0.000000 35 H 13.250810 6.129335 7.321581 4.266622 0.000000 36 H 8.625031 6.780993 5.438413 4.511668 5.821951 37 H 6.602215 10.718067 7.272214 6.973166 10.037721 38 H 4.578574 12.512831 9.286498 8.861716 11.410014 39 H 2.670257 14.644009 11.626837 11.039576 13.111123 40 H 2.673909 13.295740 11.387307 10.283646 11.027434 41 H 4.597785 10.875473 8.954315 7.867498 8.910939 42 H 10.908576 4.577730 3.834852 4.520471 6.147481 43 H 10.730740 5.130811 2.771619 4.496740 7.246558 36 37 38 39 40 36 H 0.000000 37 H 5.544702 0.000000 38 H 6.612463 2.220238 0.000000 39 H 8.326223 4.668477 2.454104 0.000000 40 H 6.534906 6.328923 4.958504 4.301871 0.000000 41 H 4.102493 4.793395 4.298598 4.957957 2.482394 42 H 2.681636 7.108053 8.503353 10.412806 8.900930 43 H 3.326454 6.095176 7.711777 9.823319 9.073895 41 42 43 41 H 0.000000 42 H 6.537045 0.000000 43 H 6.702013 1.783562 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): 0.3177096 0.0584339 0.0553671 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 2805.3614948047 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 : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.92D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-102033.chk" B after Tr= 0.000011 -0.000007 0.000004 Rot= 1.000000 0.000000 -0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36834048. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 3043. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2786 1269. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 3043. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 3188 1146. Error on total polarization charges = 0.00580 SCF Done: E(RPBE1PBE) = -1753.08832305 A.U. after 2 cycles NFock= 2 Conv=0.84D-08 -V/T= 2.0069 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 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 0.000000420 0.000000017 0.000000125 2 9 -0.000000721 -0.000000440 0.000000319 3 9 -0.000000534 0.000000212 -0.000000008 4 8 -0.000000020 0.000000082 -0.000000061 5 1 -0.000000009 -0.000000088 0.000000060 6 7 -0.000000417 0.000000392 -0.000000380 7 7 -0.000000754 0.000000346 -0.000000396 8 7 -0.000000336 0.000000360 -0.000000331 9 7 0.000000248 -0.000000112 0.000000013 10 7 0.000001025 -0.000000248 0.000000240 11 6 -0.000000743 0.000000336 -0.000000385 12 6 -0.000000451 0.000000334 -0.000000389 13 6 -0.000000275 0.000000286 -0.000000283 14 6 -0.000000217 0.000000174 -0.000000080 15 6 -0.000000411 -0.000000313 0.000000078 16 6 -0.000000442 -0.000000134 0.000000148 17 6 -0.000000691 -0.000000289 0.000000264 18 6 -0.000000997 -0.000000513 0.000000140 19 6 -0.000000959 0.000000337 0.000000008 20 6 -0.000000642 -0.000000329 -0.000000030 21 6 -0.000000117 0.000000007 -0.000000035 22 6 0.000000146 0.000000080 0.000000045 23 6 0.000000635 -0.000000032 -0.000000007 24 6 0.000000532 0.000000012 0.000000003 25 6 0.000000606 -0.000000095 0.000000147 26 6 0.000000899 -0.000000096 0.000000116 27 6 0.000001006 -0.000000196 0.000000185 28 6 0.000000828 -0.000000194 0.000000178 29 6 0.000000542 -0.000000100 0.000000123 30 6 0.000000447 -0.000000141 0.000000086 31 6 0.000000870 -0.000000130 0.000000421 32 1 -0.000000922 0.000000382 -0.000000433 33 1 -0.000000121 0.000000321 -0.000000322 34 1 -0.000000328 -0.000000166 0.000000154 35 1 -0.000001056 -0.000000387 0.000000308 36 1 -0.000000230 0.000000032 -0.000000076 37 1 0.000000849 -0.000000002 0.000000080 38 1 0.000001028 -0.000000051 0.000000169 39 1 0.000001211 -0.000000141 0.000000249 40 1 0.000000387 -0.000000143 0.000000192 41 1 0.000000207 -0.000000102 0.000000120 42 1 -0.000000407 0.000000333 -0.000000360 43 1 -0.000000087 0.000000394 -0.000000392 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001211 RMS 0.000000418 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000344 RMS 0.000000048 Search for a local minimum. Step number 39 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 39 DE= -1.36D-12 DEPred=-1.92D-12 R= 7.11D-01 Trust test= 7.11D-01 RLast= 2.85D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00081 0.00322 0.00415 0.00472 0.00883 Eigenvalues --- 0.01234 0.01501 0.01542 0.01710 0.01796 Eigenvalues --- 0.01827 0.01890 0.01947 0.02031 0.02071 Eigenvalues --- 0.02075 0.02090 0.02138 0.02142 0.02168 Eigenvalues --- 0.02179 0.02184 0.02209 0.02216 0.02239 Eigenvalues --- 0.02295 0.02306 0.02377 0.02488 0.02515 Eigenvalues --- 0.02540 0.03365 0.03999 0.04741 0.04870 Eigenvalues --- 0.05517 0.06200 0.06441 0.07235 0.07430 Eigenvalues --- 0.07956 0.08251 0.09469 0.12639 0.12973 Eigenvalues --- 0.15530 0.15660 0.15792 0.15940 0.15971 Eigenvalues --- 0.15989 0.16003 0.16006 0.16017 0.16105 Eigenvalues --- 0.16258 0.16520 0.19071 0.20899 0.22038 Eigenvalues --- 0.22536 0.22929 0.23306 0.23439 0.23675 Eigenvalues --- 0.23890 0.24342 0.24395 0.24846 0.24924 Eigenvalues --- 0.25072 0.25103 0.25249 0.25861 0.26008 Eigenvalues --- 0.27295 0.28350 0.32179 0.33457 0.34218 Eigenvalues --- 0.34356 0.34721 0.34955 0.35235 0.35319 Eigenvalues --- 0.35357 0.35377 0.35460 0.35546 0.35744 Eigenvalues --- 0.35838 0.35931 0.36380 0.36757 0.39359 Eigenvalues --- 0.40306 0.40592 0.40986 0.41851 0.42477 Eigenvalues --- 0.43380 0.43810 0.44654 0.45506 0.45833 Eigenvalues --- 0.46293 0.46657 0.46787 0.47248 0.48988 Eigenvalues --- 0.49289 0.51140 0.51609 0.52407 0.52453 Eigenvalues --- 0.53120 0.54301 0.54494 0.55823 0.56947 Eigenvalues --- 0.60313 0.66180 1.26749 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 39 38 37 36 35 34 33 32 31 30 RFO step: Lambda=-2.58663704D-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= 8.07714797D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00006377 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 3.34963 -0.00000 0.00000 -0.00000 -0.00000 3.34963 R2 3.19905 -0.00000 0.00000 -0.00000 -0.00000 3.19905 R3 2.53523 0.00000 0.00000 0.00000 0.00000 2.53523 R4 2.57473 0.00000 0.00000 0.00000 0.00000 2.57473 R5 1.82570 0.00000 0.00000 0.00000 0.00000 1.82570 R6 2.66165 -0.00000 0.00000 -0.00000 -0.00000 2.66165 R7 2.56728 -0.00000 0.00000 -0.00000 -0.00000 2.56728 R8 2.49074 0.00000 0.00000 0.00000 0.00000 2.49074 R9 2.55151 -0.00000 0.00000 -0.00000 -0.00000 2.55151 R10 2.49369 -0.00000 0.00000 0.00000 0.00000 2.49369 R11 2.54650 0.00000 0.00000 0.00000 0.00000 2.54650 R12 2.71952 -0.00000 0.00000 -0.00000 -0.00000 2.71952 R13 2.52869 -0.00000 0.00000 0.00000 0.00000 2.52869 R14 2.53698 -0.00000 0.00000 -0.00000 -0.00000 2.53698 R15 2.19544 -0.00000 0.00000 -0.00000 -0.00000 2.19544 R16 2.04366 0.00000 0.00000 0.00000 0.00000 2.04366 R17 2.04156 0.00000 0.00000 0.00000 0.00000 2.04156 R18 2.92169 -0.00000 0.00000 0.00000 0.00000 2.92169 R19 2.05654 -0.00000 0.00000 0.00000 0.00000 2.05654 R20 2.06608 0.00000 0.00000 0.00000 0.00000 2.06608 R21 2.96324 -0.00000 0.00000 -0.00000 -0.00000 2.96324 R22 2.78663 -0.00000 0.00000 0.00000 0.00000 2.78663 R23 2.64204 -0.00000 0.00000 -0.00000 -0.00000 2.64204 R24 2.63674 0.00000 0.00000 -0.00000 -0.00000 2.63674 R25 2.62110 0.00000 0.00000 0.00000 0.00000 2.62110 R26 2.04756 -0.00000 0.00000 0.00000 0.00000 2.04756 R27 2.64241 0.00000 0.00000 -0.00000 -0.00000 2.64241 R28 2.59762 0.00000 0.00000 0.00000 0.00000 2.59762 R29 2.05770 0.00000 0.00000 0.00000 0.00000 2.05770 R30 2.57805 0.00000 0.00000 0.00000 0.00000 2.57805 R31 2.61849 -0.00000 0.00000 -0.00000 -0.00000 2.61849 R32 2.05040 -0.00000 0.00000 -0.00000 -0.00000 2.05040 R33 2.63972 -0.00000 0.00000 0.00000 0.00000 2.63972 R34 2.04346 -0.00000 0.00000 -0.00000 -0.00000 2.04346 R35 2.78015 -0.00000 0.00000 -0.00000 -0.00000 2.78015 R36 2.64716 -0.00000 0.00000 -0.00000 -0.00000 2.64716 R37 2.64797 -0.00000 0.00000 -0.00000 -0.00000 2.64797 R38 2.61788 0.00000 0.00000 -0.00000 -0.00000 2.61788 R39 2.05026 -0.00000 0.00000 0.00000 0.00000 2.05026 R40 2.64718 0.00000 0.00000 0.00000 0.00000 2.64718 R41 2.04947 0.00000 0.00000 0.00000 0.00000 2.04947 R42 2.64765 0.00000 0.00000 0.00000 0.00000 2.64765 R43 2.70205 0.00000 0.00000 0.00000 0.00000 2.70205 R44 2.61718 0.00000 0.00000 0.00000 0.00000 2.61718 R45 2.04972 0.00000 0.00000 0.00000 0.00000 2.04972 R46 2.04894 -0.00000 0.00000 0.00000 0.00000 2.04894 A1 1.55433 -0.00000 0.00000 -0.00000 -0.00000 1.55433 A2 1.89892 0.00000 0.00000 -0.00000 -0.00000 1.89892 A3 1.78666 -0.00000 0.00000 0.00000 0.00000 1.78666 A4 1.78443 -0.00000 0.00000 -0.00000 -0.00000 1.78443 A5 1.91566 0.00000 0.00000 0.00000 0.00000 1.91566 A6 2.10921 0.00000 0.00000 -0.00000 -0.00000 2.10921 A7 2.25738 -0.00000 0.00000 -0.00000 -0.00000 2.25738 A8 1.95915 -0.00000 0.00000 -0.00000 -0.00000 1.95915 A9 2.01219 0.00000 0.00000 0.00000 0.00000 2.01219 A10 2.15049 -0.00000 0.00000 0.00000 0.00000 2.15049 A11 2.12048 -0.00000 0.00000 -0.00000 -0.00000 2.12048 A12 1.92582 -0.00000 0.00000 -0.00000 -0.00000 1.92582 A13 2.21596 0.00000 0.00000 -0.00000 -0.00000 2.21596 A14 2.14141 0.00000 0.00000 0.00000 0.00000 2.14141 A15 1.95987 -0.00000 0.00000 -0.00000 -0.00000 1.95987 A16 1.87668 0.00000 0.00000 -0.00000 -0.00000 1.87668 A17 1.91114 0.00000 0.00000 -0.00000 -0.00000 1.91114 A18 1.91981 0.00000 0.00000 -0.00000 -0.00000 1.91980 A19 1.88204 0.00000 0.00000 0.00000 0.00000 1.88204 A20 1.91428 -0.00000 0.00000 0.00000 0.00000 1.91428 A21 1.83799 -0.00000 0.00000 0.00000 0.00000 1.83799 A22 1.94782 0.00000 0.00000 -0.00000 -0.00000 1.94782 A23 1.95707 0.00000 0.00000 -0.00000 -0.00000 1.95707 A24 1.92966 -0.00000 0.00000 -0.00000 -0.00000 1.92966 A25 1.95192 0.00000 0.00000 -0.00000 -0.00000 1.95192 A26 1.84173 -0.00000 0.00000 0.00000 0.00000 1.84173 A27 2.09250 0.00000 0.00000 -0.00000 -0.00000 2.09250 A28 2.11946 -0.00000 0.00000 0.00000 0.00000 2.11946 A29 2.06944 -0.00000 0.00000 0.00000 0.00000 2.06944 A30 2.08147 0.00000 0.00000 -0.00000 -0.00000 2.08147 A31 2.13346 -0.00000 0.00000 0.00000 0.00000 2.13346 A32 2.06592 -0.00000 0.00000 0.00000 0.00000 2.06592 A33 2.06818 -0.00000 0.00000 -0.00000 -0.00000 2.06818 A34 2.09065 -0.00000 0.00000 -0.00000 -0.00000 2.09065 A35 2.12237 0.00000 0.00000 0.00000 0.00000 2.12238 A36 2.05277 0.00000 0.00000 0.00000 0.00000 2.05277 A37 2.07501 -0.00000 0.00000 0.00000 0.00000 2.07501 A38 2.15285 -0.00000 0.00000 -0.00000 -0.00000 2.15285 A39 2.12601 -0.00000 0.00000 -0.00000 -0.00000 2.12601 A40 2.06513 -0.00000 0.00000 0.00000 0.00000 2.06513 A41 2.10840 -0.00000 0.00000 -0.00000 -0.00000 2.10840 A42 2.10871 0.00000 0.00000 0.00000 0.00000 2.10871 A43 2.23091 0.00000 0.00000 -0.00000 -0.00000 2.23091 A44 2.04375 -0.00000 0.00000 0.00000 0.00000 2.04375 A45 2.00842 -0.00000 0.00000 0.00000 0.00000 2.00842 A46 1.96570 0.00000 0.00000 0.00000 0.00000 1.96570 A47 2.18988 -0.00000 0.00000 0.00000 0.00000 2.18988 A48 2.12643 -0.00000 0.00000 -0.00000 -0.00000 2.12643 A49 1.94550 0.00000 0.00000 -0.00000 -0.00000 1.94549 A50 2.10110 -0.00000 0.00000 0.00000 0.00000 2.10110 A51 2.23655 -0.00000 0.00000 -0.00000 -0.00000 2.23655 A52 2.00004 0.00000 0.00000 0.00000 0.00000 2.00004 A53 2.09296 0.00000 0.00000 0.00000 0.00000 2.09297 A54 2.19012 -0.00000 0.00000 -0.00000 -0.00000 2.19012 A55 2.12416 -0.00000 0.00000 -0.00000 -0.00000 2.12416 A56 2.08058 -0.00000 0.00000 0.00000 0.00000 2.08058 A57 2.07845 0.00000 0.00000 0.00000 0.00000 2.07845 A58 2.10644 0.00000 0.00000 -0.00000 -0.00000 2.10644 A59 2.10604 -0.00000 0.00000 -0.00000 -0.00000 2.10604 A60 2.07068 -0.00000 0.00000 0.00000 0.00000 2.07068 A61 2.09037 -0.00000 0.00000 -0.00000 -0.00000 2.09037 A62 2.10123 0.00000 0.00000 0.00000 0.00000 2.10123 A63 2.09158 -0.00000 0.00000 -0.00000 -0.00000 2.09158 A64 2.09427 -0.00000 0.00000 0.00000 0.00000 2.09427 A65 2.09288 0.00000 0.00000 -0.00000 -0.00000 2.09288 A66 2.09603 0.00000 0.00000 -0.00000 -0.00000 2.09603 A67 2.09058 -0.00000 0.00000 -0.00000 -0.00000 2.09058 A68 2.09131 -0.00000 0.00000 -0.00000 -0.00000 2.09131 A69 2.10130 0.00000 0.00000 0.00000 0.00000 2.10130 A70 2.10625 0.00000 0.00000 -0.00000 -0.00000 2.10625 A71 2.07559 0.00000 0.00000 0.00000 0.00000 2.07559 A72 2.10135 -0.00000 0.00000 0.00000 0.00000 2.10135 A73 3.14040 -0.00000 0.00000 0.00000 0.00000 3.14040 A74 3.14141 0.00000 0.00000 -0.00000 -0.00000 3.14141 D1 -0.00442 -0.00000 0.00000 -0.00000 -0.00000 -0.00442 D2 3.08563 -0.00000 0.00000 -0.00000 -0.00000 3.08563 D3 -0.00207 0.00000 0.00000 -0.00000 -0.00000 -0.00207 D4 3.13047 0.00000 0.00000 -0.00001 -0.00001 3.13046 D5 -2.88179 0.00000 0.00000 0.00000 0.00000 -2.88179 D6 -0.78735 0.00000 0.00000 -0.00000 -0.00000 -0.78735 D7 1.27476 0.00000 0.00000 0.00000 0.00000 1.27476 D8 0.00288 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0.00000 0.00993 D27 -3.08225 0.00000 0.00000 0.00000 0.00000 -3.08225 D28 -0.01180 -0.00000 0.00000 -0.00000 -0.00000 -0.01180 D29 3.14092 -0.00000 0.00000 0.00000 0.00000 3.14092 D30 1.14422 -0.00000 0.00000 0.00000 0.00000 1.14422 D31 -0.96218 -0.00000 0.00000 0.00000 0.00000 -0.96217 D32 -3.00899 0.00000 0.00000 0.00000 0.00000 -3.00899 D33 -3.04972 -0.00000 0.00000 0.00000 0.00000 -3.04972 D34 1.12707 -0.00000 0.00000 0.00000 0.00000 1.12707 D35 -0.91975 0.00000 0.00000 -0.00000 -0.00000 -0.91975 D36 -0.96278 0.00000 0.00000 0.00000 0.00000 -0.96278 D37 -3.06918 0.00000 0.00000 0.00000 0.00000 -3.06917 D38 1.16719 0.00000 0.00000 0.00000 0.00000 1.16719 D39 -0.05432 0.00000 0.00000 -0.00000 -0.00000 -0.05433 D40 -3.13074 0.00000 0.00000 -0.00000 -0.00000 -3.13074 D41 1.98529 -0.00000 0.00000 -0.00000 -0.00000 1.98528 D42 -1.09113 -0.00000 0.00000 -0.00000 -0.00000 -1.09114 D43 -2.18434 -0.00000 0.00000 -0.00001 -0.00001 -2.18435 D44 1.02243 -0.00000 0.00000 -0.00001 -0.00001 1.02242 D45 0.09719 0.00000 0.00000 0.00001 0.00001 0.09720 D46 -3.02818 0.00000 0.00000 0.00000 0.00000 -3.02818 D47 -1.96294 0.00000 0.00000 0.00001 0.00001 -1.96293 D48 1.19487 0.00000 0.00000 0.00001 0.00001 1.19488 D49 2.22123 0.00000 0.00000 0.00001 0.00001 2.22125 D50 -0.90413 0.00000 0.00000 0.00001 0.00001 -0.90413 D51 -3.10297 0.00000 0.00000 0.00000 0.00000 -3.10297 D52 -0.03607 0.00000 0.00000 -0.00000 -0.00000 -0.03607 D53 -0.02470 -0.00000 0.00000 -0.00000 -0.00000 -0.02470 D54 3.04220 -0.00000 0.00000 -0.00000 -0.00000 3.04220 D55 0.06360 -0.00000 0.00000 -0.00000 -0.00000 0.06360 D56 -3.12434 0.00000 0.00000 -0.00000 -0.00000 -3.12434 D57 -3.01365 -0.00000 0.00000 -0.00000 -0.00000 -3.01366 D58 0.08159 0.00000 0.00000 -0.00000 -0.00000 0.08159 D59 -3.14080 -0.00000 0.00000 0.00000 0.00000 -3.14080 D60 -0.06692 -0.00000 0.00000 0.00000 0.00000 -0.06691 D61 0.07259 -0.00000 0.00000 0.00000 0.00000 0.07259 D62 -3.13671 -0.00000 0.00000 0.00000 0.00000 -3.13671 D63 -3.10948 0.00000 0.00000 -0.00000 -0.00000 -3.10948 D64 0.10618 0.00000 0.00000 -0.00000 -0.00000 0.10617 D65 0.10068 0.00000 0.00000 -0.00000 -0.00000 0.10067 D66 -2.96685 -0.00000 0.00000 -0.00001 -0.00001 -2.96686 D67 -0.04310 0.00000 0.00000 0.00000 0.00000 -0.04310 D68 3.02085 0.00000 0.00000 0.00000 0.00000 3.02085 D69 3.04658 0.00000 0.00000 0.00000 0.00000 3.04658 D70 -0.04751 -0.00000 0.00000 0.00000 0.00000 -0.04751 D71 0.08376 0.00000 0.00000 -0.00001 -0.00001 0.08375 D72 -3.11384 0.00000 0.00000 -0.00001 -0.00001 -3.11385 D73 -3.07378 0.00000 0.00000 -0.00000 -0.00000 -3.07378 D74 0.01180 0.00000 0.00000 -0.00000 -0.00000 0.01180 D75 0.00832 -0.00000 0.00000 0.00000 0.00000 0.00832 D76 3.13808 -0.00000 0.00000 -0.00000 -0.00000 3.13807 D77 -3.12334 0.00000 0.00000 0.00001 0.00001 -3.12333 D78 0.00641 0.00000 0.00000 0.00001 0.00001 0.00642 D79 -3.06497 0.00000 0.00000 0.00010 0.00010 -3.06487 D80 0.07613 0.00000 0.00000 0.00010 0.00010 0.07623 D81 0.08904 0.00000 0.00000 0.00010 0.00010 0.08915 D82 -3.05304 0.00000 0.00000 0.00010 0.00010 -3.05294 D83 -3.13872 -0.00000 0.00000 0.00000 0.00000 -3.13872 D84 0.00993 0.00000 0.00000 0.00001 0.00001 0.00994 D85 0.00336 -0.00000 0.00000 0.00000 0.00000 0.00336 D86 -3.13117 0.00000 0.00000 0.00001 0.00001 -3.13116 D87 3.13903 -0.00000 0.00000 -0.00000 -0.00000 3.13903 D88 -0.00164 0.00000 0.00000 -0.00000 -0.00000 -0.00164 D89 -0.00304 -0.00000 0.00000 -0.00000 -0.00000 -0.00305 D90 3.13948 0.00000 0.00000 -0.00000 -0.00000 3.13947 D91 -0.00126 0.00000 0.00000 -0.00000 -0.00000 -0.00126 D92 -3.14038 0.00000 0.00000 0.00000 0.00000 -3.14038 D93 3.13341 -0.00000 0.00000 -0.00001 -0.00001 3.13340 D94 -0.00570 -0.00000 0.00000 -0.00001 -0.00001 -0.00571 D95 -0.00119 -0.00000 0.00000 -0.00000 -0.00000 -0.00119 D96 -3.14159 -0.00000 0.00000 -0.00000 -0.00000 -3.14159 D97 3.13794 -0.00000 0.00000 -0.00000 -0.00000 3.13793 D98 -0.00246 -0.00000 0.00000 -0.00000 -0.00000 -0.00246 D99 0.00151 -0.00000 0.00000 0.00000 0.00000 0.00151 D100 -3.14085 -0.00000 0.00000 0.00000 0.00000 -3.14085 D101 -3.14129 -0.00000 0.00000 -0.00000 -0.00000 -3.14129 D102 -0.00045 -0.00000 0.00000 -0.00000 -0.00000 -0.00045 D103 0.00063 0.00000 0.00000 0.00000 0.00000 0.00064 D104 3.14129 -0.00000 0.00000 0.00000 0.00000 3.14129 D105 -3.14020 0.00000 0.00000 0.00000 0.00000 -3.14019 D106 0.00046 -0.00000 0.00000 0.00000 0.00000 0.00046 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000391 0.000006 NO RMS Displacement 0.000064 0.000004 NO Predicted change in Energy=-1.938385D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.191371 5.345261 7.724050 2 9 0 -0.334169 7.412775 1.482901 3 9 0 2.978281 10.160498 4.813267 4 8 0 2.743872 5.924566 5.047902 5 1 0 1.795023 5.746341 5.011779 6 7 0 5.128390 6.101744 1.595817 7 7 0 4.904553 8.157268 2.514207 8 7 0 4.749494 7.197741 3.451390 9 7 0 1.894233 7.714412 8.751847 10 7 0 -0.119081 9.172615 15.934213 11 6 0 5.129653 7.449325 1.423562 12 6 0 4.881020 5.982144 2.884902 13 6 0 4.434554 7.540322 4.813183 14 6 0 2.941045 7.315866 5.144027 15 6 0 2.029996 8.099034 4.136301 16 6 0 1.211858 7.396941 3.246122 17 6 0 0.446094 8.101782 2.329255 18 6 0 0.411214 9.499642 2.324485 19 6 0 1.256993 10.161048 3.182813 20 6 0 2.069596 9.491102 4.050004 21 6 0 2.590781 7.835698 6.478790 22 6 0 2.218850 7.113336 7.601233 23 6 0 1.743218 5.493103 9.349809 24 6 0 1.636299 6.832744 9.730861 25 6 0 1.262153 7.312344 11.070414 26 6 0 1.073497 6.430201 12.142103 27 6 0 0.717967 6.904554 13.394185 28 6 0 0.546166 8.280418 13.593694 29 6 0 0.735312 9.171496 12.529165 30 6 0 1.090306 8.686938 11.281257 31 6 0 0.179232 8.773382 14.884761 32 1 0 5.307557 7.924275 0.468403 33 1 0 4.788272 5.063679 3.446128 34 1 0 1.203754 6.314453 3.199547 35 1 0 -0.324353 10.005395 1.700916 36 1 0 2.608454 8.912609 6.610058 37 1 0 1.569881 4.611626 9.951707 38 1 0 1.209251 5.361916 12.009989 39 1 0 0.574243 6.217332 14.220794 40 1 0 0.602238 10.236348 12.686901 41 1 0 1.238941 9.367499 10.450387 42 1 0 4.694093 8.587486 4.956099 43 1 0 5.024902 6.918739 5.491770 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.043075 0.000000 3 F 5.681407 5.441842 0.000000 4 O 2.793317 4.939467 4.248896 0.000000 5 H 2.770265 4.445610 4.574307 0.966117 0.000000 6 N 6.837660 5.618817 5.607890 4.199311 4.786068 7 N 6.512389 5.390925 3.606818 4.009129 4.660430 8 N 5.313313 5.455714 3.710772 2.862227 3.642839 9 N 2.599526 7.608833 4.761397 4.200553 4.227440 10 N 9.348455 14.559661 11.586415 11.715720 11.606149 11 C 7.263383 5.464266 4.844477 4.599204 5.186060 12 C 5.572897 5.586637 4.979724 3.041264 3.755341 13 C 4.280573 5.817883 2.997675 2.350354 3.197644 14 C 3.331938 4.913274 2.864039 1.408485 1.947887 15 C 4.525622 3.619498 2.367944 2.463523 2.521277 16 C 5.022019 2.345080 3.635029 2.785922 2.486384 17 C 6.304619 1.341587 4.101292 4.172661 3.816236 18 C 7.041530 2.370416 3.636014 5.063542 4.819103 19 C 6.684886 3.602013 2.370910 4.861804 4.808766 20 C 5.540888 4.085039 1.362487 3.764389 3.876033 21 C 2.812912 5.804576 2.885969 2.392342 2.674091 22 C 1.772548 6.636382 4.199367 2.865017 2.958644 23 C 1.692865 8.359959 6.624965 4.437778 4.345723 24 C 2.558907 8.499884 6.087495 4.897102 4.845121 25 C 3.991368 9.720018 7.085829 6.355476 6.280396 26 C 4.684648 10.796554 8.441277 7.305717 7.199290 27 C 6.062404 11.968457 9.452108 8.644369 8.530312 28 C 6.765691 12.173706 9.302999 9.132936 9.034957 29 C 6.312632 11.236407 8.095932 8.399177 8.328611 30 C 5.003286 9.983006 6.897154 7.015675 6.960609 31 C 8.190024 13.480530 10.544845 10.557316 10.452249 32 H 8.307005 5.754990 5.413322 5.616327 6.141950 33 H 5.012364 5.967571 5.578772 2.736125 3.446277 34 H 4.731368 2.553115 4.532670 2.437291 1.989104 35 H 8.020216 2.601789 4.540724 6.104874 5.795957 36 H 3.760440 6.098875 2.218661 3.374473 3.638876 37 H 2.426299 9.120993 7.692667 5.210506 5.073574 38 H 4.397057 10.835486 8.828854 7.151384 7.033196 39 H 6.751540 12.826076 10.479958 9.430533 9.301510 40 H 7.146886 11.592198 8.224685 9.029528 8.971644 41 H 4.951610 9.311897 5.952418 6.580688 6.557474 42 H 4.943399 6.223060 2.332119 3.301959 4.059533 43 H 3.935455 6.710793 3.893331 2.527548 3.469442 6 7 8 9 10 6 N 0.000000 7 N 2.262459 0.000000 8 N 2.188132 1.350203 0.000000 9 N 8.016810 6.940195 6.042707 0.000000 10 N 15.574203 14.365389 13.543413 7.600406 0.000000 11 C 1.358546 1.319605 2.078437 8.015109 15.526684 12 C 1.318043 2.206611 1.347547 6.807547 14.334038 13 C 3.591985 2.426276 1.439107 4.690054 12.127542 14 C 4.341470 3.388108 2.479810 3.777700 11.368378 15 C 4.476971 3.301160 2.945692 4.633533 12.040010 16 C 4.443002 3.840546 3.549181 5.556926 12.880686 17 C 5.144121 4.462639 4.538252 6.595214 13.658734 18 C 5.859046 4.693407 5.038784 6.833548 13.623981 19 C 5.829599 4.215076 4.588124 6.116064 12.863467 20 C 5.183339 3.489236 3.577666 5.029384 12.088266 21 C 5.769704 4.601616 3.772557 2.380478 9.926516 22 C 6.749353 5.846421 4.861325 1.338126 8.896354 23 C 8.482584 7.988571 6.836288 2.305337 7.769257 24 C 8.883018 8.032182 7.018331 1.342512 6.858420 25 C 10.304433 9.337541 8.379989 2.436584 5.387481 26 C 11.303725 10.505053 9.467342 3.717075 4.829408 27 C 12.621324 11.724791 10.733049 4.857034 3.506636 28 C 13.026606 11.906542 11.032067 5.057780 2.591640 29 C 12.176232 10.895441 10.120048 4.211214 3.510604 30 C 10.807271 9.575500 8.770073 2.826663 4.832028 31 C 14.430102 13.256653 12.413376 6.455639 1.161778 32 H 2.150530 2.098097 3.120496 8.961599 16.437701 33 H 2.148700 3.233000 2.134420 6.599432 14.032738 34 H 4.244992 4.190653 3.662771 5.767554 13.118335 35 H 6.706858 5.605219 6.057310 7.738627 14.259116 36 H 6.276436 4.755903 4.183540 2.555983 9.718381 37 H 9.203496 8.888646 7.684533 3.342477 7.710097 38 H 11.151770 10.565942 9.442096 4.076632 5.628981 39 H 13.421761 12.631671 11.591979 5.821770 3.485714 40 H 12.672536 11.239048 10.570125 4.849130 3.492401 41 H 10.207663 8.825210 8.125134 2.459094 5.652836 42 H 4.202265 2.488418 2.049051 4.796788 12.001167 43 H 3.982040 3.227122 2.077701 4.589367 11.856861 11 12 13 14 15 11 C 0.000000 12 C 2.085654 0.000000 13 C 3.461354 2.519031 0.000000 14 C 4.318527 3.262815 1.546094 0.000000 15 C 4.170005 3.765045 2.559731 1.568080 0.000000 16 C 4.321295 3.949036 3.586364 2.568794 1.398107 17 C 4.814739 4.946735 4.732119 3.842576 2.402951 18 C 5.222943 5.715421 5.120530 4.372499 2.804432 19 C 5.044393 5.539455 4.429809 3.844145 2.399703 20 C 4.520066 4.644820 3.159274 2.586110 1.395301 21 C 5.670140 4.647245 2.502198 1.474620 2.423031 22 C 6.837345 5.532678 3.586765 2.569133 3.607357 23 C 8.838560 7.202776 5.658212 4.737706 5.835562 24 C 9.032990 7.623575 5.702145 4.793205 5.749573 25 C 10.394137 9.048107 7.019191 6.159607 7.020712 26 C 11.505570 10.019668 8.138927 7.296931 8.233636 27 C 12.769321 11.341379 9.372877 8.554318 9.426379 28 C 13.031162 11.779272 9.631442 8.835309 9.574807 29 C 12.066919 10.971357 8.710999 7.927729 8.559588 30 C 10.724839 9.601260 7.371208 6.555202 7.230425 31 C 14.403599 13.186903 11.002948 10.229069 10.927463 32 H 1.081460 3.129421 4.448220 5.275604 4.922034 33 H 3.146207 1.080349 2.850914 3.371565 4.159063 34 H 4.455866 3.705633 3.813744 2.793208 2.178283 35 H 6.029644 6.684631 6.197579 5.454485 3.886936 36 H 5.949570 5.256327 2.906299 2.193047 2.667581 37 H 9.667149 7.923490 6.571760 5.683906 6.796519 38 H 11.480386 9.855647 8.181812 7.345642 8.376180 39 H 13.639601 12.128730 10.254533 9.444375 10.361323 40 H 12.455031 11.510231 9.162458 8.419869 8.928570 41 H 10.015019 9.053283 6.732651 5.938335 6.488640 42 H 3.736836 3.333558 1.088274 2.173824 2.829852 43 H 4.103999 2.773747 1.093324 2.149673 3.492829 16 17 18 19 20 16 C 0.000000 17 C 1.387027 0.000000 18 C 2.431419 1.398303 0.000000 19 C 2.765200 2.372065 1.374601 0.000000 20 C 2.401551 2.743528 2.393266 1.364247 0.000000 21 C 3.541762 4.678582 4.977698 4.248495 2.985130 22 C 4.479001 5.649199 6.066802 5.453087 4.276363 23 C 6.415756 7.601047 8.196449 7.749707 6.646687 24 C 6.523059 7.603343 7.966655 7.355162 6.287030 25 C 7.824911 8.814592 9.055366 8.386262 7.394938 26 C 8.949425 9.973957 10.307556 9.706790 8.708811 27 C 10.171998 11.132832 11.373955 10.731608 9.789323 28 C 10.406532 11.266300 11.335775 10.603230 9.740052 29 C 9.463140 10.259928 10.215098 9.413058 8.589449 30 C 8.138935 8.994207 9.019170 8.233200 7.341438 31 C 11.765152 12.576287 12.583394 11.833121 11.021822 32 H 4.976802 5.208464 5.468180 5.364536 5.076140 33 H 4.274909 5.415901 6.332021 6.206644 5.230481 34 H 1.083521 2.127441 3.396953 3.847000 3.400597 35 H 3.398770 2.147589 1.088890 2.172764 3.393185 36 H 3.945097 4.864002 4.851661 3.889865 2.679347 37 H 7.269871 8.458479 9.132893 8.758533 7.673923 38 H 8.997038 10.089891 10.562511 10.047536 9.008425 39 H 11.056285 12.040610 12.341892 11.741212 10.788819 40 H 9.877356 10.576464 10.390327 9.526912 8.792299 41 H 7.468953 8.257326 8.169020 7.310792 6.455244 42 H 4.058002 5.018139 5.108863 4.175440 2.919849 43 H 4.450946 5.689164 6.162701 5.480966 4.174874 21 22 23 24 25 21 C 0.000000 22 C 1.385647 0.000000 23 C 3.801166 2.430822 0.000000 24 C 3.534532 2.225626 1.396879 0.000000 25 C 4.808551 3.604177 2.549813 1.471191 0.000000 26 C 6.029153 4.732653 3.020527 2.508560 1.400815 27 C 7.224759 5.987865 4.404579 3.777358 2.421227 28 C 7.416204 6.330051 5.216572 4.266805 2.795844 29 C 6.467933 5.542691 4.965356 3.756600 2.421149 30 C 5.102913 4.158415 3.789112 2.477876 1.401248 31 C 8.795178 7.743744 6.621327 5.696648 4.225706 32 H 6.596474 7.815049 9.873929 10.023108 11.364083 33 H 4.659409 5.297916 6.656591 7.249993 8.695962 34 H 3.871882 4.587317 6.228271 6.566109 7.934088 35 H 6.002806 7.045966 9.118179 8.853806 9.877096 36 H 1.085026 2.090839 4.466306 3.874318 4.926272 37 H 4.847476 3.493485 1.081355 2.233059 2.939401 38 H 6.214690 4.850143 2.716411 2.745930 2.165587 39 H 8.162362 6.879400 5.061374 4.654696 3.405460 40 H 6.946803 6.183095 5.910702 4.625146 3.405631 41 H 4.466259 3.762865 4.059128 2.664694 2.146774 42 H 2.703275 3.911097 6.130869 5.935282 7.126643 43 H 2.782080 3.515911 5.261783 5.427700 6.740511 26 27 28 29 30 26 C 0.000000 27 C 1.385324 0.000000 28 C 2.410083 1.400829 0.000000 29 C 2.789066 2.426435 1.401078 0.000000 30 C 2.415409 2.789264 2.410127 1.384952 0.000000 31 C 3.716501 2.450422 1.429862 2.452866 3.717898 32 H 12.507389 13.754272 13.966780 12.958509 11.631194 33 H 9.554419 10.905047 11.459318 10.761143 9.391071 34 H 8.944254 10.223251 10.598856 9.768517 8.423515 35 H 11.124495 12.142248 12.048714 10.911886 9.773562 36 H 6.254756 7.323292 7.309164 6.213816 4.916890 37 H 2.889887 4.223024 5.269924 5.303981 4.313451 38 H 1.084950 2.130045 3.386068 3.873895 3.406019 39 H 2.148377 1.084533 2.156470 3.408025 3.873777 40 H 3.873713 3.408005 2.156637 1.084666 2.148190 41 H 3.393670 3.873430 3.397361 2.147877 1.084252 42 H 8.330741 9.478562 9.586847 8.565298 7.280439 43 H 7.751078 8.999892 9.357052 8.544029 7.219816 31 32 33 34 35 31 C 0.000000 32 H 15.324883 0.000000 33 H 12.878178 4.161671 0.000000 34 H 11.984999 5.185737 3.804471 0.000000 35 H 13.250857 6.129320 7.321561 4.266622 0.000000 36 H 8.625034 6.780994 5.438412 4.511672 5.821959 37 H 6.602207 10.718065 7.272204 6.973186 10.037750 38 H 4.578575 12.512793 9.286444 8.861785 11.410119 39 H 2.670257 14.643980 11.626796 11.039638 13.111225 40 H 2.673909 13.295766 11.387330 10.283627 11.027410 41 H 4.597785 10.875502 8.954343 7.867466 8.910894 42 H 10.908567 4.577729 3.834853 4.520467 6.147478 43 H 10.730727 5.130810 2.771623 4.496735 7.246555 36 37 38 39 40 36 H 0.000000 37 H 5.544701 0.000000 38 H 6.612446 2.220251 0.000000 39 H 8.326214 4.668479 2.454105 0.000000 40 H 6.534923 6.328912 4.958504 4.301872 0.000000 41 H 4.102514 4.793385 4.298597 4.957957 2.482395 42 H 2.681636 7.108042 8.503280 10.412750 8.900973 43 H 3.326456 6.095161 7.711684 9.823248 9.073941 41 42 43 41 H 0.000000 42 H 6.537102 0.000000 43 H 6.702076 1.783562 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): 0.3177106 0.0584339 0.0553670 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 2805.3613944666 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 : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.92D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-102033.chk" B after Tr= -0.000084 0.000049 -0.000027 Rot= 1.000000 -0.000001 0.000000 0.000003 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36834048. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2499. Iteration 1 A*A^-1 deviation from orthogonality is 2.63D-15 for 941 571. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2499. Iteration 1 A^-1*A deviation from orthogonality is 1.57D-15 for 893 530. Error on total polarization charges = 0.00580 SCF Done: E(RPBE1PBE) = -1753.08832305 A.U. after 5 cycles NFock= 5 Conv=0.86D-08 -V/T= 2.0069 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 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 0.000000473 -0.000000069 -0.000000020 2 9 -0.000000684 -0.000000403 0.000000365 3 9 -0.000000806 -0.000000119 -0.000000312 4 8 -0.000000271 -0.000000237 -0.000000099 5 1 0.000000274 -0.000000016 0.000000127 6 7 -0.000000679 0.000000208 -0.000000362 7 7 -0.000000621 0.000000351 -0.000000453 8 7 -0.000000543 0.000000203 -0.000000365 9 7 0.000000275 -0.000000015 -0.000000190 10 7 0.000000978 -0.000000182 0.000000416 11 6 -0.000000661 0.000000572 -0.000000398 12 6 -0.000000099 0.000000332 -0.000000377 13 6 -0.000000400 0.000000234 -0.000000301 14 6 -0.000000006 0.000000446 -0.000000109 15 6 -0.000000370 0.000000109 0.000000214 16 6 -0.000000558 -0.000000136 -0.000000005 17 6 -0.000000785 -0.000000517 0.000000066 18 6 -0.000000810 -0.000000070 0.000000279 19 6 -0.000000670 -0.000000469 0.000000314 20 6 -0.000000707 0.000000265 -0.000000009 21 6 -0.000000154 0.000000037 -0.000000295 22 6 0.000000084 0.000000135 0.000000165 23 6 0.000000632 0.000000076 0.000000055 24 6 0.000000454 -0.000000204 0.000000364 25 6 0.000000584 -0.000000053 0.000000103 26 6 0.000000902 -0.000000140 0.000000093 27 6 0.000000917 -0.000000059 0.000000336 28 6 0.000000809 -0.000000142 0.000000250 29 6 0.000000547 -0.000000111 0.000000252 30 6 0.000000457 -0.000000136 0.000000166 31 6 0.000000986 -0.000000295 0.000000006 32 1 -0.000000943 0.000000372 -0.000000439 33 1 -0.000000108 0.000000414 -0.000000310 34 1 -0.000000348 -0.000000185 0.000000197 35 1 -0.000001115 -0.000000454 0.000000336 36 1 -0.000000221 0.000000094 -0.000000094 37 1 0.000000838 -0.000000088 0.000000127 38 1 0.000000982 -0.000000074 0.000000162 39 1 0.000001180 -0.000000134 0.000000192 40 1 0.000000444 -0.000000209 0.000000174 41 1 0.000000256 -0.000000087 0.000000108 42 1 -0.000000367 0.000000327 -0.000000374 43 1 -0.000000144 0.000000432 -0.000000355 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001180 RMS 0.000000426 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000350 RMS 0.000000068 Search for a local minimum. Step number 40 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 40 DE= 8.64D-12 DEPred=-1.94D-11 R=-4.46D-01 Trust test=-4.46D-01 RLast= 2.05D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00071 0.00313 0.00412 0.00497 0.00893 Eigenvalues --- 0.01232 0.01492 0.01542 0.01710 0.01797 Eigenvalues --- 0.01829 0.01871 0.01969 0.02032 0.02072 Eigenvalues --- 0.02073 0.02075 0.02138 0.02143 0.02149 Eigenvalues --- 0.02179 0.02183 0.02210 0.02217 0.02218 Eigenvalues --- 0.02302 0.02305 0.02377 0.02490 0.02515 Eigenvalues --- 0.02542 0.03401 0.03979 0.04766 0.04866 Eigenvalues --- 0.05519 0.06184 0.06467 0.07237 0.07435 Eigenvalues --- 0.07945 0.08258 0.09485 0.12599 0.12836 Eigenvalues --- 0.15531 0.15675 0.15818 0.15942 0.15969 Eigenvalues --- 0.15987 0.16002 0.16006 0.16019 0.16107 Eigenvalues --- 0.16246 0.16456 0.19109 0.20907 0.22039 Eigenvalues --- 0.22526 0.22939 0.23314 0.23451 0.23673 Eigenvalues --- 0.23889 0.24346 0.24422 0.24868 0.24917 Eigenvalues --- 0.25071 0.25107 0.25254 0.25862 0.26034 Eigenvalues --- 0.27354 0.28324 0.32183 0.33473 0.34247 Eigenvalues --- 0.34387 0.34716 0.34953 0.35237 0.35316 Eigenvalues --- 0.35364 0.35380 0.35458 0.35546 0.35748 Eigenvalues --- 0.35828 0.35933 0.36413 0.36739 0.39420 Eigenvalues --- 0.40289 0.40665 0.41026 0.41872 0.42475 Eigenvalues --- 0.43298 0.43874 0.44670 0.45526 0.45871 Eigenvalues --- 0.46265 0.46645 0.46789 0.47218 0.49105 Eigenvalues --- 0.49172 0.50997 0.51643 0.52390 0.52467 Eigenvalues --- 0.53197 0.54335 0.54485 0.55804 0.56959 Eigenvalues --- 0.60327 0.66262 1.26777 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 40 39 38 37 36 35 34 33 32 31 RFO step: Lambda=-5.82634331D-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. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.39018 0.60982 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003956 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 3.34963 0.00000 0.00000 0.00000 0.00000 3.34963 R2 3.19905 0.00000 0.00000 -0.00000 0.00000 3.19905 R3 2.53523 -0.00000 -0.00000 -0.00000 -0.00000 2.53523 R4 2.57473 -0.00000 -0.00000 0.00000 -0.00000 2.57473 R5 1.82570 -0.00000 -0.00000 -0.00000 -0.00000 1.82570 R6 2.66165 0.00000 0.00000 0.00000 0.00000 2.66165 R7 2.56728 0.00000 0.00000 0.00000 0.00000 2.56728 R8 2.49074 -0.00000 -0.00000 -0.00000 -0.00000 2.49074 R9 2.55151 0.00000 0.00000 0.00000 0.00000 2.55151 R10 2.49369 -0.00000 -0.00000 -0.00000 -0.00000 2.49369 R11 2.54650 -0.00000 -0.00000 -0.00000 -0.00000 2.54650 R12 2.71952 0.00000 0.00000 0.00000 0.00000 2.71952 R13 2.52869 -0.00000 -0.00000 -0.00000 -0.00000 2.52869 R14 2.53698 0.00000 0.00000 0.00000 0.00000 2.53698 R15 2.19544 0.00000 0.00000 0.00000 0.00000 2.19544 R16 2.04366 -0.00000 -0.00000 -0.00000 -0.00000 2.04366 R17 2.04156 -0.00000 -0.00000 -0.00000 -0.00000 2.04156 R18 2.92169 -0.00000 -0.00000 -0.00000 -0.00000 2.92169 R19 2.05654 -0.00000 -0.00000 -0.00000 -0.00000 2.05654 R20 2.06608 -0.00000 -0.00000 -0.00000 -0.00000 2.06608 R21 2.96324 -0.00000 0.00000 -0.00000 -0.00000 2.96324 R22 2.78663 -0.00000 -0.00000 -0.00000 -0.00000 2.78663 R23 2.64204 0.00000 0.00000 0.00000 0.00000 2.64204 R24 2.63674 -0.00000 0.00000 0.00000 0.00000 2.63674 R25 2.62110 -0.00000 -0.00000 -0.00000 -0.00000 2.62110 R26 2.04756 0.00000 -0.00000 -0.00000 -0.00000 2.04756 R27 2.64241 0.00000 0.00000 0.00000 0.00000 2.64241 R28 2.59762 0.00000 -0.00000 0.00000 -0.00000 2.59762 R29 2.05770 0.00000 -0.00000 0.00000 0.00000 2.05770 R30 2.57805 -0.00000 -0.00000 0.00000 -0.00000 2.57805 R31 2.61849 0.00000 0.00000 0.00000 0.00000 2.61849 R32 2.05040 0.00000 0.00000 -0.00000 0.00000 2.05040 R33 2.63972 -0.00000 -0.00000 -0.00000 -0.00000 2.63972 R34 2.04346 0.00000 0.00000 -0.00000 0.00000 2.04346 R35 2.78015 0.00000 0.00000 -0.00000 0.00000 2.78015 R36 2.64716 0.00000 0.00000 -0.00000 0.00000 2.64716 R37 2.64797 -0.00000 0.00000 -0.00000 0.00000 2.64797 R38 2.61788 0.00000 0.00000 0.00000 0.00000 2.61788 R39 2.05026 -0.00000 -0.00000 -0.00000 -0.00000 2.05026 R40 2.64718 -0.00000 -0.00000 -0.00000 -0.00000 2.64718 R41 2.04947 -0.00000 -0.00000 -0.00000 -0.00000 2.04947 R42 2.64765 -0.00000 -0.00000 0.00000 -0.00000 2.64765 R43 2.70205 -0.00000 -0.00000 0.00000 -0.00000 2.70205 R44 2.61718 -0.00000 -0.00000 0.00000 -0.00000 2.61718 R45 2.04972 -0.00000 -0.00000 -0.00000 -0.00000 2.04972 R46 2.04894 0.00000 -0.00000 -0.00000 -0.00000 2.04894 A1 1.55433 0.00000 0.00000 -0.00000 -0.00000 1.55433 A2 1.89892 -0.00000 0.00000 0.00000 0.00000 1.89892 A3 1.78666 -0.00000 -0.00000 -0.00000 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-0.00571 0.00000 0.00000 0.00000 0.00000 -0.00570 D95 -0.00119 0.00000 0.00000 0.00000 0.00000 -0.00119 D96 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D97 3.13793 0.00000 0.00000 -0.00000 0.00000 3.13793 D98 -0.00246 0.00000 0.00000 -0.00000 0.00000 -0.00246 D99 0.00151 0.00000 -0.00000 -0.00000 -0.00000 0.00151 D100 -3.14085 0.00000 -0.00000 -0.00000 -0.00000 -3.14085 D101 -3.14129 0.00000 0.00000 -0.00000 0.00000 -3.14129 D102 -0.00045 0.00000 0.00000 -0.00000 0.00000 -0.00045 D103 0.00064 -0.00000 -0.00000 0.00000 -0.00000 0.00063 D104 3.14129 0.00000 -0.00000 -0.00000 -0.00000 3.14129 D105 -3.14019 -0.00000 -0.00000 0.00000 -0.00000 -3.14019 D106 0.00046 0.00000 -0.00000 0.00000 -0.00000 0.00046 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000242 0.000006 NO RMS Displacement 0.000040 0.000004 NO Predicted change in Energy=-3.215047D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.191396 5.345260 7.724053 2 9 0 -0.334188 7.412750 1.482928 3 9 0 2.978275 10.160497 4.813260 4 8 0 2.743896 5.924566 5.047904 5 1 0 1.795050 5.746332 5.011787 6 7 0 5.128399 6.101756 1.595810 7 7 0 4.904541 8.157279 2.514194 8 7 0 4.749500 7.197754 3.451382 9 7 0 1.894239 7.714411 8.751845 10 7 0 -0.119094 9.172621 15.934204 11 6 0 5.129644 7.449336 1.423551 12 6 0 4.881039 5.982157 2.884897 13 6 0 4.434563 7.540335 4.813175 14 6 0 2.941058 7.315867 5.144027 15 6 0 2.029996 8.099028 4.136307 16 6 0 1.211854 7.396928 3.246137 17 6 0 0.446077 8.101763 2.329274 18 6 0 0.411187 9.499623 2.324505 19 6 0 1.256970 10.161035 3.182824 20 6 0 2.069585 9.491095 4.050007 21 6 0 2.590793 7.835698 6.478790 22 6 0 2.218864 7.113335 7.601234 23 6 0 1.743234 5.493102 9.349809 24 6 0 1.636305 6.832743 9.730860 25 6 0 1.262152 7.312344 11.070411 26 6 0 1.073427 6.430196 12.142084 27 6 0 0.717893 6.904551 13.394164 28 6 0 0.546158 8.280421 13.593688 29 6 0 0.735373 9.171504 12.529174 30 6 0 1.090369 8.686943 11.281268 31 6 0 0.179221 8.773387 14.884753 32 1 0 5.307536 7.924285 0.468389 33 1 0 4.788306 5.063693 3.446127 34 1 0 1.203756 6.314439 3.199564 35 1 0 -0.324392 10.005370 1.700946 36 1 0 2.608460 8.912610 6.610056 37 1 0 1.569907 4.611624 9.951709 38 1 0 1.209125 5.361906 12.009959 39 1 0 0.574115 6.217326 14.220760 40 1 0 0.602349 10.236360 12.686921 41 1 0 1.239055 9.367508 10.450410 42 1 0 4.694095 8.587501 4.956089 43 1 0 5.024919 6.918758 5.491761 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.043062 0.000000 3 F 5.681408 5.441841 0.000000 4 O 2.793318 4.939468 4.248895 0.000000 5 H 2.770259 4.445610 4.574308 0.966117 0.000000 6 N 6.837663 5.618835 5.607888 4.199310 4.786068 7 N 6.512391 5.390930 3.606811 4.009125 4.660426 8 N 5.313318 5.455723 3.710768 2.862226 3.642837 9 N 2.599526 7.608813 4.761399 4.200553 4.227435 10 N 9.348457 14.559629 11.586414 11.715721 11.606145 11 C 7.263385 5.464277 4.844472 4.599201 5.186056 12 C 5.572903 5.586655 4.979722 3.041265 3.755343 13 C 4.280579 5.817887 2.997671 2.350353 3.197643 14 C 3.331939 4.913275 2.864038 1.408486 1.947887 15 C 4.525616 3.619498 2.367943 2.463523 2.521278 16 C 5.022009 2.345080 3.635029 2.785923 2.486384 17 C 6.304607 1.341587 4.101292 4.172662 3.816236 18 C 7.041519 2.370416 3.636014 5.063543 4.819103 19 C 6.684878 3.602014 2.370909 4.861805 4.808767 20 C 5.540884 4.085039 1.362487 3.764389 3.876034 21 C 2.812912 5.804570 2.885971 2.392343 2.674089 22 C 1.772549 6.636368 4.199369 2.865018 2.958640 23 C 1.692865 8.359937 6.624967 4.437779 4.345716 24 C 2.558907 8.499860 6.087497 4.897104 4.845115 25 C 3.991369 9.719990 7.085831 6.355477 6.280390 26 C 4.684649 10.796499 8.441283 7.305719 7.199274 27 C 6.062406 11.968404 9.452113 8.644370 8.530298 28 C 6.765692 12.173675 9.302999 9.132937 9.034952 29 C 6.312633 11.236402 8.095929 8.399178 8.328615 30 C 5.003287 9.983005 6.897150 7.015676 6.960615 31 C 8.190026 13.480498 10.544844 10.557317 10.452244 32 H 8.307006 5.754998 5.413317 5.616322 6.141946 33 H 5.012372 5.967593 5.578771 2.736129 3.446283 34 H 4.731357 2.553115 4.532670 2.437292 1.989102 35 H 8.020201 2.601789 4.540724 6.104874 5.795956 36 H 3.760441 6.098869 2.218663 3.374474 3.638876 37 H 2.426298 9.120971 7.692669 5.210506 5.073566 38 H 4.397058 10.835411 8.828864 7.151386 7.033171 39 H 6.751541 12.826006 10.479965 9.430534 9.301490 40 H 7.146887 11.592210 8.224678 9.029529 8.971654 41 H 4.951611 9.311922 5.952409 6.580689 6.557489 42 H 4.943405 6.223064 2.332114 3.301959 4.059533 43 H 3.935464 6.710797 3.893327 2.527547 3.469440 6 7 8 9 10 6 N 0.000000 7 N 2.262459 0.000000 8 N 2.188132 1.350203 0.000000 9 N 8.016813 6.940197 6.042711 0.000000 10 N 15.574208 14.365392 13.543418 7.600406 0.000000 11 C 1.358547 1.319605 2.078437 8.015111 15.526687 12 C 1.318043 2.206611 1.347547 6.807551 14.334044 13 C 3.591985 2.426276 1.439107 4.690060 12.127548 14 C 4.341471 3.388105 2.479810 3.777700 11.368377 15 C 4.476977 3.301160 2.945695 4.633524 12.039998 16 C 4.443015 3.840549 3.549188 5.556912 12.880666 17 C 5.144136 4.462643 4.538260 6.595197 13.658707 18 C 5.859061 4.693411 5.038791 6.833529 13.623951 19 C 5.829608 4.215078 4.588129 6.116050 12.863444 20 C 5.183343 3.489235 3.577668 5.029376 12.088254 21 C 5.769705 4.601616 3.772558 2.380478 9.926515 22 C 6.749356 5.846422 4.861328 1.338126 8.896353 23 C 8.482589 7.988575 6.836294 2.305337 7.769259 24 C 8.883023 8.032187 7.018337 1.342512 6.858421 25 C 10.304439 9.337545 8.379996 2.436584 5.387482 26 C 11.303741 10.505071 9.467363 3.717077 4.829408 27 C 12.621339 11.724807 10.733068 4.857035 3.506635 28 C 13.026611 11.906546 11.032072 5.057779 2.591640 29 C 12.176227 10.895432 10.120041 4.211212 3.510604 30 C 10.807265 9.575491 8.770065 2.826660 4.832028 31 C 14.430107 13.256657 12.413381 6.455639 1.161778 32 H 2.150530 2.098097 3.120496 8.961600 16.437703 33 H 2.148700 3.233000 2.134420 6.599438 14.032745 34 H 4.245007 4.190657 3.662780 5.767540 13.118316 35 H 6.706876 5.605226 6.057319 7.738604 14.259077 36 H 6.276437 4.755901 4.183540 2.555983 9.718379 37 H 9.203500 8.888649 7.684538 3.342477 7.710102 38 H 11.151797 10.565971 9.442131 4.076637 5.628981 39 H 13.421782 12.631694 11.592006 5.821772 3.485713 40 H 12.672523 11.239031 10.570108 4.849127 3.492401 41 H 10.207648 8.825189 8.125112 2.459089 5.652836 42 H 4.202264 2.488419 2.049051 4.796795 12.001174 43 H 3.982039 3.227124 2.077701 4.589376 11.856871 11 12 13 14 15 11 C 0.000000 12 C 2.085654 0.000000 13 C 3.461354 2.519031 0.000000 14 C 4.318525 3.262817 1.546093 0.000000 15 C 4.170008 3.765052 2.559733 1.568080 0.000000 16 C 4.321301 3.949050 3.586367 2.568795 1.398107 17 C 4.814748 4.946750 4.732123 3.842577 2.402951 18 C 5.222952 5.715434 5.120532 4.372499 2.804432 19 C 5.044399 5.539464 4.429810 3.844145 2.399703 20 C 4.520068 4.644826 3.159274 2.586109 1.395302 21 C 5.670140 4.647248 2.502199 1.474620 2.423027 22 C 6.837346 5.532682 3.586770 2.569134 3.607350 23 C 8.838563 7.202783 5.658220 4.737706 5.835553 24 C 9.032994 7.623582 5.702153 4.793206 5.749564 25 C 10.394141 9.048114 7.019200 6.159608 7.020701 26 C 11.505585 10.019688 8.138952 7.296935 8.233619 27 C 12.769335 11.341397 9.372898 8.554321 9.426362 28 C 13.031166 11.779279 9.631449 8.835309 9.574796 29 C 12.066912 10.971352 8.710991 7.927726 8.559584 30 C 10.724831 9.601255 7.371198 6.555199 7.230422 31 C 14.403602 13.186910 11.002955 10.229069 10.927452 32 H 1.081460 3.129421 4.448221 5.275602 4.922035 33 H 3.146207 1.080349 2.850914 3.371569 4.159072 34 H 4.455874 3.705650 3.813748 2.793209 2.178283 35 H 6.029657 6.684647 6.197583 5.454485 3.886936 36 H 5.949569 5.256328 2.906299 2.193046 2.667578 37 H 9.667151 7.923495 6.571767 5.683906 6.796511 38 H 11.480412 9.855679 8.181851 7.345650 8.376160 39 H 13.639621 12.128755 10.254563 9.444380 10.361302 40 H 12.455016 11.510218 9.162439 8.419863 8.928570 41 H 10.015001 9.053266 6.732625 5.938329 6.488645 42 H 3.736836 3.333557 1.088274 2.173824 2.829854 43 H 4.104000 2.773745 1.093324 2.149672 3.492830 16 17 18 19 20 16 C 0.000000 17 C 1.387027 0.000000 18 C 2.431419 1.398303 0.000000 19 C 2.765200 2.372066 1.374601 0.000000 20 C 2.401551 2.743528 2.393265 1.364247 0.000000 21 C 3.541756 4.678576 4.977692 4.248490 2.985127 22 C 4.478991 5.649187 6.066789 5.453078 4.276357 23 C 6.415741 7.601029 8.196430 7.749694 6.646680 24 C 6.523043 7.603323 7.966634 7.355147 6.287022 25 C 7.824893 8.814569 9.055341 8.386244 7.394929 26 C 8.949392 9.973913 10.307512 9.706760 8.708797 27 C 10.171966 11.132789 11.373910 10.731578 9.789308 28 C 10.406513 11.266275 11.335747 10.603209 9.740041 29 C 9.463136 10.259922 10.215089 9.413049 8.589443 30 C 8.138933 8.994206 9.019165 8.233195 7.341434 31 C 11.765133 12.576260 12.583364 11.833099 11.021810 32 H 4.976806 5.208471 5.468189 5.364540 5.076141 33 H 4.274926 5.415919 6.332036 6.206654 5.230488 34 H 1.083521 2.127441 3.396953 3.847000 3.400597 35 H 3.398770 2.147589 1.088890 2.172764 3.393184 36 H 3.945092 4.863997 4.851654 3.889860 2.679343 37 H 7.269856 8.458461 9.132875 8.758521 7.673916 38 H 8.996994 10.089832 10.562453 10.047499 9.008408 39 H 11.056244 12.040554 12.341836 11.741174 10.788801 40 H 9.877362 10.576473 10.390332 9.526912 8.792297 41 H 7.468967 8.257346 8.169036 7.310801 6.455246 42 H 4.058005 5.018143 5.108866 4.175441 2.919849 43 H 4.450949 5.689167 6.162703 5.480967 4.174874 21 22 23 24 25 21 C 0.000000 22 C 1.385647 0.000000 23 C 3.801166 2.430822 0.000000 24 C 3.534533 2.225627 1.396879 0.000000 25 C 4.808551 3.604177 2.549813 1.471191 0.000000 26 C 6.029157 4.732655 3.020527 2.508561 1.400815 27 C 7.224762 5.987867 4.404579 3.777358 2.421227 28 C 7.416204 6.330051 5.216574 4.266806 2.795845 29 C 6.467929 5.542689 4.965358 3.756600 2.421149 30 C 5.102909 4.158413 3.789114 2.477876 1.401248 31 C 8.795177 7.743743 6.621329 5.696648 4.225706 32 H 6.596473 7.815050 9.873931 10.023111 11.364086 33 H 4.659412 5.297922 6.656600 7.250001 8.695970 34 H 3.871876 4.587306 6.228255 6.566092 7.934070 35 H 6.002797 7.045950 9.118155 8.853780 9.877064 36 H 1.085026 2.090839 4.466307 3.874319 4.926273 37 H 4.847476 3.493485 1.081355 2.233059 2.939403 38 H 6.214699 4.850148 2.716409 2.745931 2.165587 39 H 8.162366 6.879402 5.061374 4.654696 3.405461 40 H 6.946796 6.183092 5.910705 4.625146 3.405631 41 H 4.466251 3.762861 4.059130 2.664694 2.146774 42 H 2.703277 3.911103 6.130878 5.935292 7.126654 43 H 2.782082 3.515919 5.261795 5.427713 6.740524 26 27 28 29 30 26 C 0.000000 27 C 1.385324 0.000000 28 C 2.410083 1.400829 0.000000 29 C 2.789065 2.426435 1.401078 0.000000 30 C 2.415409 2.789264 2.410127 1.384952 0.000000 31 C 3.716501 2.450422 1.429862 2.452866 3.717898 32 H 12.507403 13.754284 13.966782 12.958502 11.631186 33 H 9.554440 10.905066 11.459326 10.761140 9.391066 34 H 8.944219 10.223218 10.598837 9.768513 8.423513 35 H 11.124439 12.142191 12.048677 10.911873 9.773555 36 H 6.254761 7.323296 7.309163 6.213811 4.916884 37 H 2.889886 4.223025 5.269928 5.303987 4.313457 38 H 1.084950 2.130044 3.386068 3.873895 3.406019 39 H 2.148377 1.084533 2.156470 3.408025 3.873777 40 H 3.873712 3.408005 2.156637 1.084665 2.148189 41 H 3.393670 3.873430 3.397361 2.147877 1.084252 42 H 8.330770 9.478587 9.586855 8.565289 7.280427 43 H 7.751115 8.999925 9.357064 8.544019 7.219803 31 32 33 34 35 31 C 0.000000 32 H 15.324885 0.000000 33 H 12.878185 4.161671 0.000000 34 H 11.984980 5.185742 3.804492 0.000000 35 H 13.250818 6.129333 7.321578 4.266622 0.000000 36 H 8.625032 6.780993 5.438413 4.511668 5.821951 37 H 6.602212 10.718066 7.272211 6.973170 10.037726 38 H 4.578575 12.512817 9.286478 8.861738 11.410047 39 H 2.670257 14.643999 11.626823 11.039595 13.111154 40 H 2.673909 13.295751 11.387318 10.283633 11.027414 41 H 4.597785 10.875484 8.954328 7.867480 8.910912 42 H 10.908575 4.577730 3.834852 4.520471 6.147481 43 H 10.730738 5.130811 2.771619 4.496739 7.246557 36 37 38 39 40 36 H 0.000000 37 H 5.544701 0.000000 38 H 6.612457 2.220243 0.000000 39 H 8.326220 4.668478 2.454104 0.000000 40 H 6.534913 6.328919 4.958504 4.301871 0.000000 41 H 4.102501 4.793391 4.298597 4.957957 2.482394 42 H 2.681637 7.108050 8.503326 10.412786 8.900949 43 H 3.326455 6.095171 7.711743 9.823294 9.073916 41 42 43 41 H 0.000000 42 H 6.537069 0.000000 43 H 6.702040 1.783562 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): 0.3177098 0.0584339 0.0553671 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 2805.3615232667 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 : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.92D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-102033.chk" B after Tr= 0.000051 -0.000029 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= 36834048. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2787. Iteration 1 A*A^-1 deviation from orthogonality is 1.55D-15 for 2372 1516. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2787. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 1941 1825. Error on total polarization charges = 0.00580 SCF Done: E(RPBE1PBE) = -1753.08832305 A.U. after 5 cycles NFock= 5 Conv=0.46D-08 -V/T= 2.0069 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 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 0.000000448 -0.000000012 -0.000000049 2 9 -0.000000704 -0.000000396 0.000000363 3 9 -0.000000736 0.000000030 -0.000000215 4 8 0.000000005 0.000000048 -0.000000070 5 1 0.000000001 -0.000000059 0.000000082 6 7 -0.000000534 0.000000369 -0.000000397 7 7 -0.000000654 0.000000346 -0.000000387 8 7 -0.000000436 0.000000326 -0.000000347 9 7 0.000000225 0.000000030 0.000000059 10 7 0.000000999 -0.000000216 0.000000325 11 6 -0.000000732 0.000000372 -0.000000406 12 6 -0.000000298 0.000000341 -0.000000346 13 6 -0.000000277 0.000000293 -0.000000329 14 6 -0.000000215 0.000000035 -0.000000124 15 6 -0.000000507 0.000000096 -0.000000072 16 6 -0.000000487 -0.000000161 0.000000118 17 6 -0.000000686 -0.000000273 0.000000243 18 6 -0.000000843 -0.000000212 0.000000275 19 6 -0.000000850 -0.000000498 0.000000127 20 6 -0.000000656 0.000000103 0.000000002 21 6 -0.000000068 0.000000078 -0.000000098 22 6 0.000000169 0.000000007 -0.000000022 23 6 0.000000615 -0.000000016 0.000000144 24 6 0.000000476 -0.000000086 0.000000147 25 6 0.000000613 -0.000000079 0.000000111 26 6 0.000000885 -0.000000082 0.000000183 27 6 0.000000993 -0.000000110 0.000000211 28 6 0.000000814 -0.000000145 0.000000215 29 6 0.000000526 -0.000000159 0.000000198 30 6 0.000000421 -0.000000103 0.000000157 31 6 0.000000940 -0.000000221 0.000000192 32 1 -0.000000930 0.000000374 -0.000000429 33 1 -0.000000113 0.000000337 -0.000000329 34 1 -0.000000323 -0.000000187 0.000000146 35 1 -0.000001045 -0.000000429 0.000000320 36 1 -0.000000233 0.000000093 -0.000000067 37 1 0.000000837 -0.000000088 0.000000135 38 1 0.000001020 -0.000000099 0.000000151 39 1 0.000001198 -0.000000148 0.000000232 40 1 0.000000413 -0.000000167 0.000000181 41 1 0.000000233 -0.000000083 0.000000093 42 1 -0.000000411 0.000000361 -0.000000354 43 1 -0.000000095 0.000000392 -0.000000372 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001198 RMS 0.000000413 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000218 RMS 0.000000029 Search for a local minimum. Step number 41 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 41 DE= -2.23D-11 DEPred=-3.22D-11 R= 6.93D-01 Trust test= 6.93D-01 RLast= 1.26D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 -1 1 0 -1 1 ITU= 0 Eigenvalues --- 0.00075 0.00333 0.00416 0.00481 0.00870 Eigenvalues --- 0.01231 0.01500 0.01542 0.01707 0.01797 Eigenvalues --- 0.01827 0.01890 0.01949 0.02031 0.02070 Eigenvalues --- 0.02075 0.02091 0.02138 0.02143 0.02166 Eigenvalues --- 0.02179 0.02184 0.02209 0.02216 0.02239 Eigenvalues --- 0.02297 0.02305 0.02378 0.02488 0.02515 Eigenvalues --- 0.02541 0.03399 0.04013 0.04755 0.04871 Eigenvalues --- 0.05519 0.06212 0.06440 0.07251 0.07422 Eigenvalues --- 0.07939 0.08246 0.09460 0.12545 0.12841 Eigenvalues --- 0.15522 0.15691 0.15784 0.15937 0.15972 Eigenvalues --- 0.15991 0.16003 0.16007 0.16017 0.16099 Eigenvalues --- 0.16258 0.16532 0.19111 0.20898 0.22038 Eigenvalues --- 0.22536 0.22928 0.23289 0.23402 0.23669 Eigenvalues --- 0.23891 0.24355 0.24406 0.24847 0.24923 Eigenvalues --- 0.25070 0.25111 0.25245 0.25862 0.26045 Eigenvalues --- 0.27266 0.28354 0.32180 0.33480 0.34181 Eigenvalues --- 0.34350 0.34716 0.34956 0.35236 0.35318 Eigenvalues --- 0.35366 0.35381 0.35457 0.35546 0.35748 Eigenvalues --- 0.35831 0.35935 0.36366 0.36721 0.39346 Eigenvalues --- 0.40290 0.40709 0.40990 0.41878 0.42476 Eigenvalues --- 0.43269 0.43824 0.44664 0.45503 0.45821 Eigenvalues --- 0.46276 0.46635 0.46795 0.47170 0.48959 Eigenvalues --- 0.49263 0.51079 0.51697 0.52412 0.52520 Eigenvalues --- 0.53075 0.54319 0.54490 0.55908 0.56946 Eigenvalues --- 0.60310 0.66155 1.26780 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 41 40 39 38 37 36 35 34 33 32 RFO step: Lambda=-6.91242088D-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. RFO-DIIS uses 2 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 0.84537 0.15463 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000688 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 3.34963 0.00000 -0.00000 0.00000 0.00000 3.34963 R2 3.19905 0.00000 -0.00000 0.00000 0.00000 3.19905 R3 2.53523 -0.00000 0.00000 -0.00000 -0.00000 2.53523 R4 2.57473 -0.00000 0.00000 -0.00000 -0.00000 2.57473 R5 1.82570 0.00000 0.00000 -0.00000 0.00000 1.82570 R6 2.66165 -0.00000 -0.00000 0.00000 0.00000 2.66165 R7 2.56728 -0.00000 -0.00000 0.00000 0.00000 2.56728 R8 2.49074 0.00000 0.00000 -0.00000 -0.00000 2.49074 R9 2.55151 0.00000 -0.00000 0.00000 0.00000 2.55151 R10 2.49369 -0.00000 0.00000 -0.00000 -0.00000 2.49369 R11 2.54650 0.00000 0.00000 0.00000 0.00000 2.54650 R12 2.71952 0.00000 -0.00000 0.00000 -0.00000 2.71952 R13 2.52869 0.00000 0.00000 0.00000 0.00000 2.52869 R14 2.53698 0.00000 -0.00000 0.00000 0.00000 2.53698 R15 2.19544 0.00000 -0.00000 0.00000 0.00000 2.19544 R16 2.04366 -0.00000 0.00000 -0.00000 -0.00000 2.04366 R17 2.04156 0.00000 0.00000 -0.00000 -0.00000 2.04156 R18 2.92169 0.00000 0.00000 0.00000 0.00000 2.92169 R19 2.05654 0.00000 0.00000 0.00000 0.00000 2.05654 R20 2.06608 0.00000 0.00000 0.00000 0.00000 2.06608 R21 2.96324 0.00000 0.00000 0.00000 0.00000 2.96324 R22 2.78663 0.00000 0.00000 -0.00000 0.00000 2.78663 R23 2.64204 -0.00000 -0.00000 0.00000 -0.00000 2.64204 R24 2.63674 -0.00000 -0.00000 -0.00000 -0.00000 2.63674 R25 2.62110 -0.00000 0.00000 -0.00000 -0.00000 2.62110 R26 2.04756 0.00000 0.00000 0.00000 0.00000 2.04756 R27 2.64241 -0.00000 -0.00000 0.00000 -0.00000 2.64241 R28 2.59762 -0.00000 0.00000 -0.00000 -0.00000 2.59762 R29 2.05770 -0.00000 -0.00000 -0.00000 -0.00000 2.05770 R30 2.57805 -0.00000 0.00000 -0.00000 -0.00000 2.57805 R31 2.61849 0.00000 -0.00000 0.00000 0.00000 2.61849 R32 2.05040 0.00000 -0.00000 0.00000 0.00000 2.05040 R33 2.63972 0.00000 0.00000 -0.00000 -0.00000 2.63972 R34 2.04346 0.00000 -0.00000 0.00000 0.00000 2.04346 R35 2.78015 0.00000 -0.00000 0.00000 -0.00000 2.78015 R36 2.64716 0.00000 -0.00000 0.00000 0.00000 2.64716 R37 2.64797 0.00000 -0.00000 0.00000 0.00000 2.64797 R38 2.61788 -0.00000 -0.00000 0.00000 -0.00000 2.61788 R39 2.05026 0.00000 0.00000 0.00000 0.00000 2.05026 R40 2.64718 -0.00000 0.00000 -0.00000 -0.00000 2.64718 R41 2.04947 0.00000 0.00000 -0.00000 0.00000 2.04947 R42 2.64765 -0.00000 0.00000 -0.00000 -0.00000 2.64765 R43 2.70205 -0.00000 0.00000 -0.00000 -0.00000 2.70205 R44 2.61718 -0.00000 0.00000 -0.00000 -0.00000 2.61718 R45 2.04972 -0.00000 0.00000 -0.00000 -0.00000 2.04972 R46 2.04894 0.00000 0.00000 0.00000 0.00000 2.04894 A1 1.55433 0.00000 0.00000 0.00000 0.00000 1.55433 A2 1.89892 -0.00000 -0.00000 -0.00000 -0.00000 1.89892 A3 1.78666 0.00000 0.00000 0.00000 0.00000 1.78666 A4 1.78443 0.00000 -0.00000 0.00000 0.00000 1.78443 A5 1.91566 -0.00000 0.00000 -0.00000 -0.00000 1.91566 A6 2.10921 0.00000 -0.00000 -0.00000 -0.00000 2.10921 A7 2.25738 -0.00000 -0.00000 0.00000 0.00000 2.25738 A8 1.95915 0.00000 -0.00000 0.00000 0.00000 1.95915 A9 2.01219 0.00000 0.00000 -0.00000 -0.00000 2.01219 A10 2.15049 -0.00000 0.00000 -0.00000 0.00000 2.15049 A11 2.12048 0.00000 -0.00000 0.00000 0.00000 2.12048 A12 1.92582 -0.00000 -0.00000 0.00000 -0.00000 1.92582 A13 2.21596 0.00000 -0.00000 0.00000 0.00000 2.21596 A14 2.14141 -0.00000 0.00000 -0.00000 -0.00000 2.14141 A15 1.95987 0.00000 -0.00000 0.00000 0.00000 1.95987 A16 1.87668 0.00000 -0.00000 0.00000 0.00000 1.87668 A17 1.91114 0.00000 -0.00000 0.00000 0.00000 1.91114 A18 1.91981 0.00000 -0.00000 0.00000 -0.00000 1.91981 A19 1.88204 -0.00000 0.00000 -0.00000 -0.00000 1.88204 A20 1.91428 0.00000 0.00000 -0.00000 -0.00000 1.91428 A21 1.83799 -0.00000 0.00000 -0.00000 -0.00000 1.83799 A22 1.94782 0.00000 -0.00000 0.00000 -0.00000 1.94782 A23 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000041 0.000006 NO RMS Displacement 0.000007 0.000004 NO Predicted change in Energy=-1.459383D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.191393 5.345261 7.724052 2 9 0 -0.334185 7.412755 1.482923 3 9 0 2.978276 10.160498 4.813260 4 8 0 2.743891 5.924566 5.047903 5 1 0 1.795045 5.746334 5.011787 6 7 0 5.128398 6.101752 1.595812 7 7 0 4.904544 8.157276 2.514196 8 7 0 4.749499 7.197751 3.451383 9 7 0 1.894237 7.714411 8.751845 10 7 0 -0.119092 9.172620 15.934206 11 6 0 5.129646 7.449333 1.423553 12 6 0 4.881037 5.982154 2.884899 13 6 0 4.434561 7.540333 4.813177 14 6 0 2.941056 7.315867 5.144026 15 6 0 2.029995 8.099030 4.136306 16 6 0 1.211854 7.396931 3.246134 17 6 0 0.446079 8.101767 2.329270 18 6 0 0.411191 9.499627 2.324500 19 6 0 1.256974 10.161037 3.182821 20 6 0 2.069587 9.491097 4.050006 21 6 0 2.590790 7.835698 6.478790 22 6 0 2.218861 7.113336 7.601233 23 6 0 1.743233 5.493102 9.349810 24 6 0 1.636304 6.832743 9.730860 25 6 0 1.262153 7.312343 11.070412 26 6 0 1.073439 6.430197 12.142088 27 6 0 0.717906 6.904551 13.394168 28 6 0 0.546160 8.280420 13.593689 29 6 0 0.735362 9.171502 12.529173 30 6 0 1.090358 8.686942 11.281266 31 6 0 0.179223 8.773386 14.884754 32 1 0 5.307540 7.924281 0.468392 33 1 0 4.788301 5.063690 3.446129 34 1 0 1.203755 6.314442 3.199561 35 1 0 -0.324386 10.005375 1.700940 36 1 0 2.608457 8.912610 6.610056 37 1 0 1.569905 4.611624 9.951709 38 1 0 1.209146 5.361907 12.009964 39 1 0 0.574136 6.217327 14.220766 40 1 0 0.602330 10.236358 12.686918 41 1 0 1.239036 9.367506 10.450406 42 1 0 4.694094 8.587499 4.956090 43 1 0 5.024916 6.918756 5.491763 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.043065 0.000000 3 F 5.681409 5.441841 0.000000 4 O 2.793318 4.939468 4.248895 0.000000 5 H 2.770259 4.445611 4.574308 0.966117 0.000000 6 N 6.837661 5.618833 5.607889 4.199309 4.786069 7 N 6.512390 5.390930 3.606813 4.009125 4.660428 8 N 5.313316 5.455723 3.710769 2.862225 3.642838 9 N 2.599526 7.608817 4.761400 4.200553 4.227434 10 N 9.348457 14.559635 11.586416 11.715721 11.606144 11 C 7.263384 5.464276 4.844473 4.599201 5.186058 12 C 5.572900 5.586653 4.979722 3.041264 3.755344 13 C 4.280577 5.817887 2.997671 2.350353 3.197643 14 C 3.331939 4.913275 2.864038 1.408486 1.947887 15 C 4.525618 3.619498 2.367943 2.463523 2.521279 16 C 5.022012 2.345080 3.635029 2.785923 2.486386 17 C 6.304611 1.341587 4.101292 4.172662 3.816237 18 C 7.041522 2.370416 3.636014 5.063543 4.819104 19 C 6.684880 3.602013 2.370909 4.861804 4.808767 20 C 5.540885 4.085039 1.362486 3.764389 3.876035 21 C 2.812913 5.804571 2.885971 2.392343 2.674088 22 C 1.772549 6.636371 4.199370 2.865018 2.958639 23 C 1.692865 8.359942 6.624968 4.437779 4.345716 24 C 2.558907 8.499865 6.087498 4.897104 4.845114 25 C 3.991369 9.719996 7.085832 6.355477 6.280389 26 C 4.684650 10.796509 8.441283 7.305719 7.199275 27 C 6.062406 11.968414 9.452113 8.644370 8.530299 28 C 6.765692 12.173681 9.303001 9.132937 9.034951 29 C 6.312633 11.236404 8.095931 8.399178 8.328613 30 C 5.003287 9.983006 6.897152 7.015676 6.960612 31 C 8.190026 13.480504 10.544846 10.557317 10.452243 32 H 8.307005 5.754997 5.413318 5.616322 6.141947 33 H 5.012369 5.967591 5.578771 2.736128 3.446284 34 H 4.731360 2.553115 4.532670 2.437292 1.989104 35 H 8.020205 2.601789 4.540724 6.104874 5.795957 36 H 3.760441 6.098869 2.218663 3.374474 3.638874 37 H 2.426298 9.120977 7.692670 5.210506 5.073567 38 H 4.397059 10.835425 8.828864 7.151386 7.033174 39 H 6.751541 12.826019 10.479965 9.430534 9.301492 40 H 7.146887 11.592209 8.224680 9.029529 8.971650 41 H 4.951611 9.311919 5.952412 6.580689 6.557485 42 H 4.943404 6.223063 2.332115 3.301959 4.059533 43 H 3.935461 6.710797 3.893327 2.527548 3.469440 6 7 8 9 10 6 N 0.000000 7 N 2.262459 0.000000 8 N 2.188132 1.350203 0.000000 9 N 8.016812 6.940197 6.042711 0.000000 10 N 15.574207 14.365392 13.543417 7.600406 0.000000 11 C 1.358547 1.319605 2.078437 8.015111 15.526687 12 C 1.318043 2.206611 1.347547 6.807550 14.334042 13 C 3.591985 2.426276 1.439107 4.690059 12.127547 14 C 4.341471 3.388106 2.479810 3.777701 11.368377 15 C 4.476977 3.301160 2.945695 4.633526 12.040001 16 C 4.443013 3.840549 3.549188 5.556914 12.880670 17 C 5.144135 4.462643 4.538260 6.595201 13.658712 18 C 5.859059 4.693411 5.038790 6.833534 13.623958 19 C 5.829607 4.215078 4.588128 6.116053 12.863450 20 C 5.183343 3.489236 3.577668 5.029379 12.088257 21 C 5.769705 4.601616 3.772558 2.380478 9.926516 22 C 6.749355 5.846422 4.861328 1.338126 8.896353 23 C 8.482587 7.988575 6.836293 2.305337 7.769258 24 C 8.883022 8.032187 7.018336 1.342512 6.858421 25 C 10.304437 9.337545 8.379995 2.436584 5.387482 26 C 11.303738 10.505068 9.467359 3.717077 4.829407 27 C 12.621336 11.724805 10.733065 4.857035 3.506635 28 C 13.026610 11.906546 11.032071 5.057779 2.591640 29 C 12.176227 10.895434 10.120042 4.211212 3.510604 30 C 10.807266 9.575494 8.770067 2.826660 4.832028 31 C 14.430105 13.256657 12.413380 6.455639 1.161778 32 H 2.150530 2.098097 3.120496 8.961600 16.437703 33 H 2.148700 3.233000 2.134420 6.599436 14.032743 34 H 4.245005 4.190657 3.662779 5.767542 13.118319 35 H 6.706875 5.605226 6.057318 7.738609 14.259085 36 H 6.276437 4.755903 4.183541 2.555984 9.718379 37 H 9.203497 8.888648 7.684536 3.342477 7.710101 38 H 11.151792 10.565967 9.442125 4.076636 5.628981 39 H 13.421778 12.631691 11.592001 5.821772 3.485713 40 H 12.672525 11.239034 10.570111 4.849127 3.492401 41 H 10.207650 8.825193 8.125116 2.459090 5.652836 42 H 4.202265 2.488418 2.049051 4.796795 12.001173 43 H 3.982040 3.227124 2.077701 4.589374 11.856868 11 12 13 14 15 11 C 0.000000 12 C 2.085654 0.000000 13 C 3.461354 2.519031 0.000000 14 C 4.318526 3.262817 1.546093 0.000000 15 C 4.170008 3.765052 2.559733 1.568080 0.000000 16 C 4.321301 3.949049 3.586367 2.568795 1.398107 17 C 4.814747 4.946749 4.732122 3.842577 2.402951 18 C 5.222952 5.715433 5.120532 4.372499 2.804432 19 C 5.044398 5.539463 4.429809 3.844145 2.399702 20 C 4.520068 4.644826 3.159274 2.586109 1.395302 21 C 5.670140 4.647247 2.502199 1.474620 2.423028 22 C 6.837346 5.532681 3.586769 2.569134 3.607352 23 C 8.838562 7.202781 5.658219 4.737707 5.835556 24 C 9.032994 7.623580 5.702152 4.793207 5.749566 25 C 10.394140 9.048113 7.019198 6.159608 7.020704 26 C 11.505583 10.019684 8.138948 7.296935 8.233623 27 C 12.769333 11.341393 9.372895 8.554321 9.426366 28 C 13.031165 11.779277 9.631448 8.835309 9.574799 29 C 12.066913 10.971353 8.710992 7.927727 8.559585 30 C 10.724833 9.601255 7.371200 6.555199 7.230423 31 C 14.403601 13.186908 11.002954 10.229069 10.927454 32 H 1.081460 3.129421 4.448221 5.275602 4.922035 33 H 3.146207 1.080349 2.850914 3.371568 4.159072 34 H 4.455873 3.705648 3.813748 2.793208 2.178283 35 H 6.029656 6.684646 6.197582 5.454485 3.886936 36 H 5.949570 5.256328 2.906299 2.193046 2.667578 37 H 9.667150 7.923493 6.571765 5.683907 6.796513 38 H 11.480408 9.855673 8.181845 7.345650 8.376164 39 H 13.639618 12.128750 10.254558 9.444380 10.361307 40 H 12.455019 11.510220 9.162442 8.419864 8.928570 41 H 10.015005 9.053269 6.732630 5.938330 6.488645 42 H 3.736836 3.333557 1.088274 2.173824 2.829854 43 H 4.104000 2.773745 1.093324 2.149672 3.492830 16 17 18 19 20 16 C 0.000000 17 C 1.387027 0.000000 18 C 2.431419 1.398303 0.000000 19 C 2.765199 2.372065 1.374601 0.000000 20 C 2.401551 2.743528 2.393266 1.364247 0.000000 21 C 3.541757 4.678577 4.977693 4.248491 2.985128 22 C 4.478993 5.649190 6.066792 5.453080 4.276359 23 C 6.415745 7.601034 8.196435 7.749697 6.646682 24 C 6.523047 7.603327 7.966639 7.355151 6.287025 25 C 7.824897 8.814574 9.055347 8.386249 7.394932 26 C 8.949398 9.973921 10.307521 9.706766 8.708800 27 C 10.171972 11.132797 11.373919 10.731584 9.789312 28 C 10.406517 11.266280 11.335753 10.603214 9.740044 29 C 9.463137 10.259924 10.215092 9.413052 8.589445 30 C 8.138934 8.994207 9.019167 8.233197 7.341436 31 C 11.765136 12.576266 12.583370 11.833104 11.021812 32 H 4.976806 5.208471 5.468188 5.364540 5.076141 33 H 4.274925 5.415918 6.332035 6.206653 5.230488 34 H 1.083521 2.127441 3.396953 3.846999 3.400597 35 H 3.398770 2.147589 1.088890 2.172764 3.393184 36 H 3.945093 4.863998 4.851655 3.889861 2.679344 37 H 7.269860 8.458466 9.132880 8.758524 7.673919 38 H 8.997002 10.089843 10.562465 10.047506 9.008413 39 H 11.056252 12.040565 12.341847 11.741182 10.788805 40 H 9.877361 10.576472 10.390332 9.526914 8.792298 41 H 7.468965 8.257344 8.169035 7.310800 6.455247 42 H 4.058005 5.018142 5.108865 4.175440 2.919848 43 H 4.450949 5.689167 6.162702 5.480966 4.174874 21 22 23 24 25 21 C 0.000000 22 C 1.385647 0.000000 23 C 3.801166 2.430823 0.000000 24 C 3.534533 2.225627 1.396879 0.000000 25 C 4.808552 3.604177 2.549813 1.471191 0.000000 26 C 6.029157 4.732655 3.020527 2.508561 1.400815 27 C 7.224762 5.987867 4.404579 3.777358 2.421227 28 C 7.416204 6.330051 5.216574 4.266806 2.795845 29 C 6.467930 5.542690 4.965358 3.756600 2.421149 30 C 5.102910 4.158413 3.789114 2.477876 1.401248 31 C 8.795177 7.743743 6.621329 5.696648 4.225706 32 H 6.596474 7.815050 9.873930 10.023111 11.364086 33 H 4.659412 5.297920 6.656597 7.249999 8.695968 34 H 3.871876 4.587308 6.228258 6.566095 7.934073 35 H 6.002799 7.045953 9.118161 8.853786 9.877071 36 H 1.085026 2.090839 4.466307 3.874319 4.926273 37 H 4.847476 3.493485 1.081355 2.233059 2.939403 38 H 6.214698 4.850148 2.716410 2.745931 2.165587 39 H 8.162366 6.879402 5.061374 4.654696 3.405461 40 H 6.946797 6.183092 5.910704 4.625146 3.405631 41 H 4.466252 3.762862 4.059130 2.664694 2.146774 42 H 2.703278 3.911102 6.130877 5.935291 7.126653 43 H 2.782081 3.515916 5.261792 5.427710 6.740521 26 27 28 29 30 26 C 0.000000 27 C 1.385324 0.000000 28 C 2.410083 1.400829 0.000000 29 C 2.789065 2.426435 1.401078 0.000000 30 C 2.415409 2.789264 2.410127 1.384952 0.000000 31 C 3.716501 2.450422 1.429862 2.452865 3.717898 32 H 12.507401 13.754282 13.966782 12.958504 11.631188 33 H 9.554435 10.905062 11.459323 10.761139 9.391066 34 H 8.944225 10.223223 10.598840 9.768513 8.423513 35 H 11.124450 12.142202 12.048685 10.911877 9.773557 36 H 6.254761 7.323296 7.309163 6.213812 4.916885 37 H 2.889886 4.223025 5.269928 5.303986 4.313456 38 H 1.084950 2.130045 3.386068 3.873895 3.406019 39 H 2.148377 1.084533 2.156470 3.408025 3.873777 40 H 3.873712 3.408005 2.156636 1.084665 2.148189 41 H 3.393670 3.873430 3.397361 2.147877 1.084252 42 H 8.330766 9.478584 9.586854 8.565291 7.280430 43 H 7.751108 8.999919 9.357061 8.544020 7.219804 31 32 33 34 35 31 C 0.000000 32 H 15.324885 0.000000 33 H 12.878182 4.161671 0.000000 34 H 11.984983 5.185742 3.804490 0.000000 35 H 13.250826 6.129332 7.321577 4.266622 0.000000 36 H 8.625033 6.780994 5.438413 4.511668 5.821952 37 H 6.602211 10.718065 7.272208 6.973174 10.037733 38 H 4.578575 12.512813 9.286471 8.861747 11.410061 39 H 2.670257 14.643996 11.626817 11.039602 13.111167 40 H 2.673909 13.295754 11.387319 10.283632 11.027415 41 H 4.597785 10.875488 8.954329 7.867477 8.910911 42 H 10.908574 4.577730 3.834852 4.520470 6.147480 43 H 10.730735 5.130811 2.771620 4.496738 7.246557 36 37 38 39 40 36 H 0.000000 37 H 5.544702 0.000000 38 H 6.612456 2.220244 0.000000 39 H 8.326219 4.668478 2.454104 0.000000 40 H 6.534914 6.328918 4.958504 4.301871 0.000000 41 H 4.102503 4.793390 4.298597 4.957957 2.482394 42 H 2.681638 7.108048 8.503320 10.412780 8.900953 43 H 3.326455 6.095168 7.711732 9.823285 9.073919 41 42 43 41 H 0.000000 42 H 6.537075 0.000000 43 H 6.702045 1.783562 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): 0.3177099 0.0584339 0.0553671 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 2805.3614077790 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 : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.92D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-102033.chk" B after Tr= -0.000009 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= 36834048. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 3200. Iteration 1 A*A^-1 deviation from orthogonality is 1.76D-15 for 2708 2475. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 3200. Iteration 1 A^-1*A deviation from orthogonality is 2.55D-15 for 2515 1375. Error on total polarization charges = 0.00580 SCF Done: E(RPBE1PBE) = -1753.08832305 A.U. after 5 cycles NFock= 5 Conv=0.12D-08 -V/T= 2.0069 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 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 0.000000439 0.000000017 0.000000030 2 9 -0.000000714 -0.000000414 0.000000344 3 9 -0.000000652 0.000000087 -0.000000130 4 8 -0.000000019 0.000000088 -0.000000063 5 1 -0.000000009 -0.000000088 0.000000069 6 7 -0.000000476 0.000000350 -0.000000380 7 7 -0.000000719 0.000000352 -0.000000381 8 7 -0.000000380 0.000000313 -0.000000365 9 7 0.000000241 0.000000020 0.000000007 10 7 0.000001007 -0.000000226 0.000000294 11 6 -0.000000735 0.000000373 -0.000000397 12 6 -0.000000375 0.000000359 -0.000000355 13 6 -0.000000277 0.000000299 -0.000000286 14 6 -0.000000167 0.000000102 -0.000000140 15 6 -0.000000451 -0.000000085 0.000000053 16 6 -0.000000468 -0.000000197 0.000000132 17 6 -0.000000700 -0.000000317 0.000000219 18 6 -0.000000891 -0.000000246 0.000000239 19 6 -0.000000878 -0.000000217 0.000000091 20 6 -0.000000669 0.000000002 -0.000000036 21 6 -0.000000105 0.000000071 -0.000000062 22 6 0.000000151 -0.000000010 0.000000028 23 6 0.000000637 -0.000000054 0.000000049 24 6 0.000000499 -0.000000047 0.000000084 25 6 0.000000608 -0.000000065 0.000000122 26 6 0.000000874 -0.000000116 0.000000176 27 6 0.000000967 -0.000000091 0.000000224 28 6 0.000000811 -0.000000152 0.000000233 29 6 0.000000543 -0.000000159 0.000000216 30 6 0.000000446 -0.000000088 0.000000137 31 6 0.000000935 -0.000000218 0.000000206 32 1 -0.000000927 0.000000378 -0.000000437 33 1 -0.000000112 0.000000343 -0.000000334 34 1 -0.000000327 -0.000000175 0.000000149 35 1 -0.000001067 -0.000000420 0.000000313 36 1 -0.000000231 0.000000058 -0.000000075 37 1 0.000000840 -0.000000060 0.000000118 38 1 0.000001011 -0.000000088 0.000000149 39 1 0.000001193 -0.000000149 0.000000220 40 1 0.000000419 -0.000000164 0.000000177 41 1 0.000000236 -0.000000094 0.000000104 42 1 -0.000000414 0.000000333 -0.000000359 43 1 -0.000000095 0.000000396 -0.000000385 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001193 RMS 0.000000411 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000059 RMS 0.000000013 Search for a local minimum. Step number 42 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 42 DE= -2.46D-11 DEPred=-1.46D-12 R= 1.68D+01 Trust test= 1.68D+01 RLast= 2.03D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 -1 1 0 -1 ITU= 1 0 Eigenvalues --- 0.00072 0.00313 0.00417 0.00493 0.00879 Eigenvalues --- 0.01227 0.01498 0.01541 0.01709 0.01797 Eigenvalues --- 0.01829 0.01875 0.01970 0.02032 0.02073 Eigenvalues --- 0.02075 0.02077 0.02138 0.02143 0.02155 Eigenvalues --- 0.02179 0.02183 0.02210 0.02216 0.02223 Eigenvalues --- 0.02299 0.02307 0.02379 0.02489 0.02516 Eigenvalues --- 0.02543 0.03399 0.04022 0.04757 0.04868 Eigenvalues --- 0.05517 0.06182 0.06463 0.07236 0.07448 Eigenvalues --- 0.07933 0.08260 0.09479 0.12602 0.12841 Eigenvalues --- 0.15534 0.15679 0.15822 0.15937 0.15972 Eigenvalues --- 0.15988 0.16002 0.16007 0.16019 0.16102 Eigenvalues --- 0.16249 0.16466 0.19122 0.20894 0.22040 Eigenvalues --- 0.22526 0.22939 0.23297 0.23407 0.23672 Eigenvalues --- 0.23891 0.24363 0.24407 0.24878 0.24930 Eigenvalues --- 0.25069 0.25111 0.25265 0.25861 0.26029 Eigenvalues --- 0.27347 0.28370 0.32180 0.33484 0.34239 Eigenvalues --- 0.34372 0.34712 0.34956 0.35236 0.35315 Eigenvalues --- 0.35365 0.35380 0.35457 0.35548 0.35750 Eigenvalues --- 0.35836 0.35935 0.36438 0.36746 0.39429 Eigenvalues --- 0.40300 0.40609 0.41013 0.41877 0.42477 Eigenvalues --- 0.43298 0.43843 0.44701 0.45522 0.45863 Eigenvalues --- 0.46251 0.46643 0.46809 0.47211 0.49012 Eigenvalues --- 0.49319 0.50992 0.51696 0.52411 0.52494 Eigenvalues --- 0.53054 0.54336 0.54481 0.55951 0.56956 Eigenvalues --- 0.60337 0.66325 1.26775 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 42 41 40 39 38 37 36 35 34 33 RFO step: Lambda=-3.60511902D-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= 7.22765954D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003377 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 3.34963 -0.00000 0.00000 -0.00000 -0.00000 3.34963 R2 3.19905 -0.00000 0.00000 -0.00000 -0.00000 3.19905 R3 2.53523 -0.00000 0.00000 -0.00000 -0.00000 2.53523 R4 2.57473 0.00000 0.00000 -0.00000 -0.00000 2.57473 R5 1.82570 0.00000 0.00000 -0.00000 -0.00000 1.82570 R6 2.66165 -0.00000 0.00000 0.00000 0.00000 2.66165 R7 2.56728 0.00000 0.00000 0.00000 0.00000 2.56728 R8 2.49074 -0.00000 0.00000 0.00000 0.00000 2.49074 R9 2.55151 -0.00000 0.00000 0.00000 0.00000 2.55151 R10 2.49369 -0.00000 0.00000 -0.00000 -0.00000 2.49369 R11 2.54650 -0.00000 0.00000 -0.00000 -0.00000 2.54650 R12 2.71952 0.00000 0.00000 0.00000 0.00000 2.71952 R13 2.52869 -0.00000 0.00000 -0.00000 -0.00000 2.52869 R14 2.53698 0.00000 0.00000 0.00000 0.00000 2.53698 R15 2.19544 0.00000 0.00000 0.00000 0.00000 2.19544 R16 2.04366 0.00000 0.00000 0.00000 0.00000 2.04366 R17 2.04156 -0.00000 0.00000 -0.00000 -0.00000 2.04156 R18 2.92169 -0.00000 0.00000 -0.00000 -0.00000 2.92169 R19 2.05654 -0.00000 0.00000 -0.00000 -0.00000 2.05654 R20 2.06608 -0.00000 0.00000 -0.00000 -0.00000 2.06608 R21 2.96324 -0.00000 0.00000 -0.00000 -0.00000 2.96324 R22 2.78663 -0.00000 0.00000 -0.00000 -0.00000 2.78663 R23 2.64204 0.00000 0.00000 0.00000 0.00000 2.64204 R24 2.63674 0.00000 0.00000 0.00000 0.00000 2.63674 R25 2.62110 0.00000 0.00000 -0.00000 -0.00000 2.62110 R26 2.04756 -0.00000 0.00000 0.00000 0.00000 2.04756 R27 2.64241 0.00000 0.00000 0.00000 0.00000 2.64241 R28 2.59762 -0.00000 0.00000 -0.00000 -0.00000 2.59762 R29 2.05770 0.00000 0.00000 0.00000 0.00000 2.05770 R30 2.57805 -0.00000 0.00000 -0.00000 -0.00000 2.57805 R31 2.61849 -0.00000 0.00000 0.00000 0.00000 2.61849 R32 2.05040 -0.00000 0.00000 0.00000 0.00000 2.05040 R33 2.63972 0.00000 0.00000 0.00000 0.00000 2.63972 R34 2.04346 0.00000 0.00000 0.00000 0.00000 2.04346 R35 2.78015 0.00000 0.00000 0.00000 0.00000 2.78015 R36 2.64716 0.00000 0.00000 0.00000 0.00000 2.64716 R37 2.64797 0.00000 0.00000 0.00000 0.00000 2.64797 R38 2.61788 0.00000 0.00000 -0.00000 -0.00000 2.61788 R39 2.05026 0.00000 0.00000 -0.00000 -0.00000 2.05026 R40 2.64718 -0.00000 0.00000 -0.00000 -0.00000 2.64718 R41 2.04947 -0.00000 0.00000 -0.00000 -0.00000 2.04947 R42 2.64765 -0.00000 0.00000 -0.00000 -0.00000 2.64765 R43 2.70205 -0.00000 0.00000 -0.00000 -0.00000 2.70205 R44 2.61718 0.00000 0.00000 -0.00000 -0.00000 2.61718 R45 2.04972 -0.00000 0.00000 -0.00000 -0.00000 2.04972 R46 2.04894 0.00000 0.00000 -0.00000 -0.00000 2.04894 A1 1.55433 -0.00000 0.00000 -0.00000 -0.00000 1.55433 A2 1.89892 0.00000 0.00000 0.00000 0.00000 1.89892 A3 1.78666 -0.00000 0.00000 -0.00000 -0.00000 1.78666 A4 1.78443 -0.00000 0.00000 -0.00000 -0.00000 1.78443 A5 1.91566 0.00000 0.00000 0.00000 0.00000 1.91566 A6 2.10921 -0.00000 0.00000 -0.00000 -0.00000 2.10921 A7 2.25738 0.00000 0.00000 -0.00000 -0.00000 2.25738 A8 1.95915 -0.00000 0.00000 0.00000 0.00000 1.95915 A9 2.01219 0.00000 0.00000 0.00000 0.00000 2.01219 A10 2.15049 -0.00000 0.00000 -0.00000 -0.00000 2.15049 A11 2.12048 0.00000 0.00000 0.00000 0.00000 2.12048 A12 1.92582 0.00000 0.00000 -0.00000 -0.00000 1.92582 A13 2.21596 -0.00000 0.00000 0.00000 0.00000 2.21596 A14 2.14141 -0.00000 0.00000 -0.00000 -0.00000 2.14141 A15 1.95987 -0.00000 0.00000 -0.00000 -0.00000 1.95987 A16 1.87668 0.00000 0.00000 -0.00000 -0.00000 1.87668 A17 1.91114 0.00000 0.00000 0.00000 0.00000 1.91114 A18 1.91981 -0.00000 0.00000 0.00000 0.00000 1.91981 A19 1.88204 0.00000 0.00000 0.00000 0.00000 1.88204 A20 1.91428 -0.00000 0.00000 -0.00000 -0.00000 1.91428 A21 1.83799 0.00000 0.00000 0.00000 0.00000 1.83799 A22 1.94782 -0.00000 0.00000 -0.00000 -0.00000 1.94782 A23 1.95707 0.00000 0.00000 0.00000 0.00000 1.95707 A24 1.92966 0.00000 0.00000 0.00000 0.00000 1.92966 A25 1.95192 -0.00000 0.00000 0.00000 0.00000 1.95192 A26 1.84173 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2.04375 A45 2.00842 -0.00000 0.00000 -0.00000 -0.00000 2.00842 A46 1.96570 0.00000 0.00000 0.00000 0.00000 1.96570 A47 2.18988 0.00000 0.00000 0.00000 0.00000 2.18988 A48 2.12643 -0.00000 0.00000 -0.00000 -0.00000 2.12643 A49 1.94549 -0.00000 0.00000 0.00000 0.00000 1.94550 A50 2.10110 -0.00000 0.00000 -0.00000 -0.00000 2.10110 A51 2.23655 0.00000 0.00000 0.00000 0.00000 2.23655 A52 2.00004 0.00000 0.00000 -0.00000 -0.00000 2.00004 A53 2.09296 -0.00000 0.00000 -0.00000 -0.00000 2.09296 A54 2.19012 0.00000 0.00000 0.00000 0.00000 2.19012 A55 2.12416 0.00000 0.00000 0.00000 0.00000 2.12416 A56 2.08058 0.00000 0.00000 -0.00000 -0.00000 2.08058 A57 2.07845 -0.00000 0.00000 -0.00000 -0.00000 2.07845 A58 2.10644 -0.00000 0.00000 0.00000 0.00000 2.10644 A59 2.10604 0.00000 0.00000 0.00000 0.00000 2.10604 A60 2.07068 0.00000 0.00000 -0.00000 -0.00000 2.07068 A61 2.09037 0.00000 0.00000 0.00000 0.00000 2.09037 A62 2.10123 -0.00000 0.00000 -0.00000 -0.00000 2.10123 A63 2.09158 0.00000 0.00000 0.00000 0.00000 2.09158 A64 2.09427 0.00000 0.00000 -0.00000 -0.00000 2.09427 A65 2.09288 -0.00000 0.00000 0.00000 0.00000 2.09288 A66 2.09603 -0.00000 0.00000 0.00000 0.00000 2.09603 A67 2.09058 0.00000 0.00000 0.00000 0.00000 2.09058 A68 2.09131 0.00000 0.00000 0.00000 0.00000 2.09131 A69 2.10130 -0.00000 0.00000 -0.00000 -0.00000 2.10130 A70 2.10625 -0.00000 0.00000 0.00000 0.00000 2.10625 A71 2.07559 -0.00000 0.00000 -0.00000 -0.00000 2.07559 A72 2.10135 0.00000 0.00000 -0.00000 -0.00000 2.10135 A73 3.14040 0.00000 0.00000 -0.00000 -0.00000 3.14040 A74 3.14141 -0.00000 0.00000 0.00000 0.00000 3.14141 D1 -0.00442 0.00000 0.00000 0.00000 0.00000 -0.00442 D2 3.08563 0.00000 0.00000 0.00000 0.00000 3.08563 D3 -0.00207 -0.00000 0.00000 -0.00000 -0.00000 -0.00207 D4 3.13046 -0.00000 0.00000 0.00000 0.00000 3.13047 D5 -2.88179 -0.00000 0.00000 0.00000 0.00000 -2.88179 D6 -0.78736 0.00000 0.00000 0.00000 0.00000 -0.78735 D7 1.27475 -0.00000 0.00000 0.00000 0.00000 1.27476 D8 0.00288 0.00000 0.00000 0.00000 0.00000 0.00288 D9 3.13743 0.00000 0.00000 0.00000 0.00000 3.13743 D10 -0.00579 -0.00000 0.00000 -0.00000 -0.00000 -0.00579 D11 3.13507 0.00000 0.00000 0.00000 0.00000 3.13507 D12 -0.00475 -0.00000 0.00000 -0.00000 -0.00000 -0.00475 D13 -3.10413 -0.00000 0.00000 -0.00000 -0.00000 -3.10413 D14 0.00114 0.00000 0.00000 0.00000 0.00000 0.00114 D15 -3.13354 0.00000 0.00000 0.00000 0.00000 -3.13354 D16 0.00701 0.00000 0.00000 0.00000 0.00000 0.00701 D17 -3.13388 0.00000 0.00000 0.00000 0.00000 -3.13388 D18 3.10173 0.00000 0.00000 0.00000 0.00000 3.10174 D19 -0.03916 -0.00000 0.00000 -0.00000 -0.00000 -0.03916 D20 1.78405 -0.00000 0.00000 -0.00000 -0.00000 1.78405 D21 -0.33014 -0.00000 0.00000 -0.00000 -0.00000 -0.33015 D22 -2.40900 -0.00000 0.00000 -0.00000 -0.00000 -2.40900 D23 -1.30616 -0.00000 0.00000 -0.00000 -0.00000 -1.30616 D24 2.86283 0.00000 0.00000 -0.00000 -0.00000 2.86283 D25 0.78397 0.00000 0.00000 -0.00000 -0.00000 0.78397 D26 0.00993 -0.00000 0.00000 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-3.10948 0.00000 0.00000 0.00000 0.00000 -3.10948 D64 0.10618 0.00000 0.00000 0.00000 0.00000 0.10618 D65 0.10067 0.00000 0.00000 0.00000 0.00000 0.10068 D66 -2.96685 0.00000 0.00000 0.00000 0.00000 -2.96685 D67 -0.04310 -0.00000 0.00000 -0.00000 -0.00000 -0.04310 D68 3.02085 -0.00000 0.00000 -0.00000 -0.00000 3.02085 D69 3.04658 0.00000 0.00000 -0.00000 -0.00000 3.04658 D70 -0.04751 -0.00000 0.00000 -0.00000 -0.00000 -0.04751 D71 0.08375 -0.00000 0.00000 0.00000 0.00000 0.08376 D72 -3.11385 0.00000 0.00000 0.00000 0.00000 -3.11384 D73 -3.07378 -0.00000 0.00000 -0.00000 -0.00000 -3.07378 D74 0.01180 -0.00000 0.00000 0.00000 0.00000 0.01180 D75 0.00832 0.00000 0.00000 -0.00000 -0.00000 0.00832 D76 3.13808 0.00000 0.00000 0.00000 0.00000 3.13808 D77 -3.12334 0.00000 0.00000 -0.00001 -0.00001 -3.12334 D78 0.00642 -0.00000 0.00000 -0.00000 -0.00000 0.00641 D79 -3.06492 -0.00000 0.00000 -0.00005 -0.00005 -3.06497 D80 0.07618 -0.00000 0.00000 -0.00005 -0.00005 0.07613 D81 0.08909 -0.00000 0.00000 -0.00005 -0.00005 0.08904 D82 -3.05299 -0.00000 0.00000 -0.00005 -0.00005 -3.05304 D83 -3.13872 0.00000 0.00000 -0.00000 -0.00000 -3.13872 D84 0.00993 -0.00000 0.00000 -0.00001 -0.00001 0.00993 D85 0.00336 0.00000 0.00000 -0.00000 -0.00000 0.00336 D86 -3.13117 -0.00000 0.00000 -0.00001 -0.00001 -3.13117 D87 3.13903 0.00000 0.00000 0.00000 0.00000 3.13903 D88 -0.00164 -0.00000 0.00000 0.00000 0.00000 -0.00164 D89 -0.00305 0.00000 0.00000 0.00000 0.00000 -0.00304 D90 3.13947 -0.00000 0.00000 0.00000 0.00000 3.13948 D91 -0.00126 -0.00000 0.00000 0.00000 0.00000 -0.00126 D92 -3.14038 -0.00000 0.00000 -0.00000 -0.00000 -3.14038 D93 3.13341 0.00000 0.00000 0.00000 0.00000 3.13341 D94 -0.00571 0.00000 0.00000 0.00000 0.00000 -0.00570 D95 -0.00119 0.00000 0.00000 0.00000 0.00000 -0.00119 D96 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D97 3.13793 0.00000 0.00000 0.00000 0.00000 3.13794 D98 -0.00246 0.00000 0.00000 0.00000 0.00000 -0.00246 D99 0.00151 0.00000 0.00000 -0.00000 -0.00000 0.00151 D100 -3.14085 0.00000 0.00000 -0.00000 -0.00000 -3.14085 D101 -3.14129 0.00000 0.00000 0.00000 0.00000 -3.14129 D102 -0.00045 0.00000 0.00000 0.00000 0.00000 -0.00045 D103 0.00063 -0.00000 0.00000 -0.00000 -0.00000 0.00063 D104 3.14129 -0.00000 0.00000 -0.00000 -0.00000 3.14129 D105 -3.14019 -0.00000 0.00000 -0.00000 -0.00000 -3.14020 D106 0.00046 0.00000 0.00000 -0.00000 -0.00000 0.00046 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000207 0.000006 NO RMS Displacement 0.000034 0.000004 NO Predicted change in Energy=-4.539039D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.191409 5.345260 7.724055 2 9 0 -0.334194 7.412728 1.482938 3 9 0 2.978264 10.160498 4.813256 4 8 0 2.743910 5.924565 5.047906 5 1 0 1.795064 5.746326 5.011791 6 7 0 5.128403 6.101768 1.595806 7 7 0 4.904536 8.157291 2.514190 8 7 0 4.749502 7.197764 3.451378 9 7 0 1.894242 7.714410 8.751845 10 7 0 -0.119098 9.172626 15.934200 11 6 0 5.129639 7.449349 1.423546 12 6 0 4.881047 5.982168 2.884894 13 6 0 4.434566 7.540344 4.813173 14 6 0 2.941064 7.315868 5.144027 15 6 0 2.029994 8.099022 4.136309 16 6 0 1.211853 7.396917 3.246142 17 6 0 0.446070 8.101746 2.329281 18 6 0 0.411171 9.499606 2.324510 19 6 0 1.256954 10.161023 3.182826 20 6 0 2.069576 9.491090 4.050008 21 6 0 2.590797 7.835698 6.478791 22 6 0 2.218871 7.113335 7.601235 23 6 0 1.743243 5.493101 9.349811 24 6 0 1.636308 6.832742 9.730860 25 6 0 1.262153 7.312343 11.070410 26 6 0 1.073380 6.430193 12.142073 27 6 0 0.717844 6.904549 13.394152 28 6 0 0.546156 8.280424 13.593686 29 6 0 0.735418 9.171509 12.529183 30 6 0 1.090414 8.686947 11.281277 31 6 0 0.179218 8.773391 14.884750 32 1 0 5.307526 7.924298 0.468384 33 1 0 4.788320 5.063704 3.446124 34 1 0 1.203761 6.314428 3.199570 35 1 0 -0.324413 10.005348 1.700954 36 1 0 2.608460 8.912610 6.610056 37 1 0 1.569921 4.611623 9.951711 38 1 0 1.209037 5.361898 12.009939 39 1 0 0.574028 6.217321 14.220739 40 1 0 0.602430 10.236369 12.686938 41 1 0 1.239137 9.367514 10.450428 42 1 0 4.694093 8.587512 4.956085 43 1 0 5.024928 6.918771 5.491757 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.043056 0.000000 3 F 5.681409 5.441841 0.000000 4 O 2.793319 4.939468 4.248895 0.000000 5 H 2.770256 4.445609 4.574308 0.966117 0.000000 6 N 6.837666 5.618836 5.607885 4.199310 4.786067 7 N 6.512393 5.390932 3.606808 4.009125 4.660426 8 N 5.313321 5.455725 3.710766 2.862226 3.642837 9 N 2.599526 7.608807 4.761400 4.200553 4.227434 10 N 9.348458 14.559618 11.586413 11.715721 11.606144 11 C 7.263388 5.464279 4.844469 4.599201 5.186056 12 C 5.572907 5.586655 4.979719 3.041265 3.755343 13 C 4.280582 5.817888 2.997670 2.350353 3.197643 14 C 3.331940 4.913275 2.864038 1.408486 1.947887 15 C 4.525614 3.619498 2.367943 2.463523 2.521277 16 C 5.022005 2.345080 3.635029 2.785923 2.486383 17 C 6.304602 1.341587 4.101292 4.172661 3.816235 18 C 7.041514 2.370416 3.636014 5.063543 4.819102 19 C 6.684874 3.602013 2.370909 4.861804 4.808766 20 C 5.540882 4.085039 1.362486 3.764389 3.876034 21 C 2.812913 5.804569 2.885972 2.392343 2.674089 22 C 1.772548 6.636364 4.199370 2.865018 2.958639 23 C 1.692865 8.359928 6.624968 4.437779 4.345714 24 C 2.558907 8.499851 6.087498 4.897104 4.845113 25 C 3.991369 9.719980 7.085832 6.355478 6.280388 26 C 4.684650 10.796471 8.441286 7.305719 7.199265 27 C 6.062407 11.968377 9.452115 8.644370 8.530291 28 C 6.765693 12.173665 9.302998 9.132938 9.034951 29 C 6.312634 11.236410 8.095925 8.399179 8.328620 30 C 5.003288 9.983015 6.897147 7.015677 6.960621 31 C 8.190027 13.480487 10.544843 10.557317 10.452243 32 H 8.307008 5.755001 5.413313 5.616323 6.141946 33 H 5.012377 5.967593 5.578769 2.736129 3.446283 34 H 4.731353 2.553115 4.532670 2.437292 1.989101 35 H 8.020195 2.601789 4.540724 6.104874 5.795955 36 H 3.760441 6.098868 2.218664 3.374474 3.638876 37 H 2.426298 9.120962 7.692670 5.210506 5.073564 38 H 4.397059 10.835368 8.828872 7.151387 7.033156 39 H 6.751542 12.825967 10.479969 9.430534 9.301478 40 H 7.146888 11.592231 8.224671 9.029529 8.971663 41 H 4.951612 9.311951 5.952402 6.580690 6.557502 42 H 4.943408 6.223065 2.332113 3.301959 4.059533 43 H 3.935470 6.710798 3.893326 2.527547 3.469440 6 7 8 9 10 6 N 0.000000 7 N 2.262459 0.000000 8 N 2.188132 1.350203 0.000000 9 N 8.016814 6.940198 6.042713 0.000000 10 N 15.574210 14.365392 13.543419 7.600405 0.000000 11 C 1.358547 1.319605 2.078437 8.015112 15.526687 12 C 1.318043 2.206611 1.347547 6.807554 14.334046 13 C 3.591985 2.426276 1.439107 4.690063 12.127550 14 C 4.341471 3.388105 2.479810 3.777701 11.368376 15 C 4.476977 3.301160 2.945695 4.633522 12.039994 16 C 4.443015 3.840550 3.549189 5.556907 12.880660 17 C 5.144137 4.462644 4.538261 6.595192 13.658698 18 C 5.859060 4.693411 5.038791 6.833524 13.623941 19 C 5.829606 4.215077 4.588128 6.116046 12.863436 20 C 5.183342 3.489234 3.577667 5.029374 12.088249 21 C 5.769705 4.601615 3.772558 2.380478 9.926514 22 C 6.749357 5.846423 4.861330 1.338126 8.896353 23 C 8.482593 7.988578 6.836298 2.305337 7.769260 24 C 8.883027 8.032189 7.018341 1.342512 6.858421 25 C 10.304442 9.337547 8.379999 2.436584 5.387482 26 C 11.303753 10.505082 9.467376 3.717079 4.829407 27 C 12.621350 11.724816 10.733079 4.857036 3.506635 28 C 13.026613 11.906547 11.032075 5.057779 2.591640 29 C 12.176222 10.895424 10.120034 4.211211 3.510604 30 C 10.807260 9.575483 8.770058 2.826658 4.832028 31 C 14.430108 13.256657 12.413383 6.455638 1.161778 32 H 2.150530 2.098097 3.120496 8.961601 16.437702 33 H 2.148700 3.233000 2.134420 6.599440 14.032750 34 H 4.245008 4.190659 3.662781 5.767536 13.118310 35 H 6.706877 5.605227 6.057320 7.738598 14.259063 36 H 6.276436 4.755900 4.183539 2.555983 9.718377 37 H 9.203504 8.888652 7.684542 3.342477 7.710105 38 H 11.151817 10.565991 9.442153 4.076640 5.628980 39 H 13.421797 12.631709 11.592023 5.821774 3.485713 40 H 12.672512 11.239016 10.570094 4.849124 3.492401 41 H 10.207635 8.825172 8.125095 2.459085 5.652835 42 H 4.202264 2.488418 2.049051 4.796797 12.001174 43 H 3.982039 3.227124 2.077701 4.589380 11.856875 11 12 13 14 15 11 C 0.000000 12 C 2.085654 0.000000 13 C 3.461354 2.519031 0.000000 14 C 4.318525 3.262817 1.546093 0.000000 15 C 4.170007 3.765052 2.559733 1.568080 0.000000 16 C 4.321302 3.949050 3.586368 2.568795 1.398107 17 C 4.814748 4.946750 4.732124 3.842577 2.402951 18 C 5.222952 5.715434 5.120533 4.372499 2.804432 19 C 5.044397 5.539463 4.429810 3.844145 2.399702 20 C 4.520066 4.644824 3.159274 2.586109 1.395302 21 C 5.670139 4.647248 2.502200 1.474620 2.423027 22 C 6.837347 5.532684 3.586772 2.569134 3.607348 23 C 8.838566 7.202788 5.658225 4.737707 5.835551 24 C 9.032997 7.623586 5.702158 4.793207 5.749561 25 C 10.394143 9.048118 7.019204 6.159608 7.020698 26 C 11.505596 10.019702 8.138967 7.296938 8.233611 27 C 12.769344 11.341409 9.372911 8.554323 9.426354 28 C 13.031167 11.779282 9.631452 8.835309 9.574792 29 C 12.066905 10.971347 8.710983 7.927724 8.559585 30 C 10.724824 9.601249 7.371189 6.555197 7.230424 31 C 14.403602 13.186912 11.002957 10.229068 10.927448 32 H 1.081460 3.129421 4.448220 5.275601 4.922034 33 H 3.146207 1.080349 2.850914 3.371568 4.159072 34 H 4.455875 3.705651 3.813749 2.793209 2.178283 35 H 6.029658 6.684647 6.197583 5.454484 3.886936 36 H 5.949568 5.256327 2.906298 2.193046 2.667578 37 H 9.667154 7.923500 6.571771 5.683907 6.796508 38 H 11.480431 9.855701 8.181877 7.345656 8.376148 39 H 13.639635 12.128772 10.254582 9.444383 10.361292 40 H 12.455003 11.510207 9.162423 8.419860 8.928574 41 H 10.014987 9.053253 6.732605 5.938324 6.488653 42 H 3.736836 3.333557 1.088274 2.173824 2.829854 43 H 4.104000 2.773745 1.093324 2.149672 3.492830 16 17 18 19 20 16 C 0.000000 17 C 1.387027 0.000000 18 C 2.431419 1.398303 0.000000 19 C 2.765199 2.372065 1.374601 0.000000 20 C 2.401551 2.743528 2.393265 1.364247 0.000000 21 C 3.541755 4.678575 4.977690 4.248489 2.985126 22 C 4.478988 5.649183 6.066786 5.453075 4.276356 23 C 6.415736 7.601021 8.196423 7.749689 6.646677 24 C 6.523038 7.603316 7.966627 7.355142 6.287020 25 C 7.824887 8.814561 9.055333 8.386238 7.394926 26 C 8.949375 9.973890 10.307490 9.706745 8.708789 27 C 10.171950 11.132767 11.373888 10.731563 9.789301 28 C 10.406507 11.266266 11.335737 10.603202 9.740037 29 C 9.463140 10.259928 10.215093 9.413051 8.589443 30 C 8.138939 8.994213 9.019172 8.233198 7.341435 31 C 11.765126 12.576251 12.583354 11.833091 11.021805 32 H 4.976807 5.208472 5.468189 5.364538 5.076139 33 H 4.274926 5.415919 6.332036 6.206653 5.230487 34 H 1.083521 2.127441 3.396953 3.847000 3.400597 35 H 3.398770 2.147589 1.088890 2.172764 3.393184 36 H 3.945092 4.863997 4.851654 3.889860 2.679344 37 H 7.269851 8.458454 9.132868 8.758516 7.673914 38 H 8.996969 10.089798 10.562421 10.047478 9.008399 39 H 11.056222 12.040524 12.341806 11.741154 10.788791 40 H 9.877373 10.576489 10.390346 9.526920 8.792299 41 H 7.468984 8.257369 8.169058 7.310814 6.455252 42 H 4.058006 5.018144 5.108867 4.175441 2.919849 43 H 4.450949 5.689167 6.162703 5.480966 4.174874 21 22 23 24 25 21 C 0.000000 22 C 1.385647 0.000000 23 C 3.801166 2.430822 0.000000 24 C 3.534533 2.225627 1.396879 0.000000 25 C 4.808552 3.604177 2.549814 1.471191 0.000000 26 C 6.029160 4.732657 3.020527 2.508561 1.400816 27 C 7.224764 5.987868 4.404580 3.777359 2.421228 28 C 7.416203 6.330051 5.216575 4.266806 2.795845 29 C 6.467927 5.542688 4.965360 3.756600 2.421150 30 C 5.102906 4.158411 3.789116 2.477876 1.401248 31 C 8.795176 7.743743 6.621331 5.696648 4.225706 32 H 6.596473 7.815050 9.873934 10.023113 11.364088 33 H 4.659413 5.297925 6.656606 7.250006 8.695975 34 H 3.871875 4.587303 6.228248 6.566086 7.934064 35 H 6.002796 7.045946 9.118146 8.853771 9.877053 36 H 1.085026 2.090839 4.466307 3.874319 4.926272 37 H 4.847476 3.493485 1.081355 2.233059 2.939405 38 H 6.214704 4.850151 2.716408 2.745932 2.165588 39 H 8.162369 6.879403 5.061374 4.654696 3.405461 40 H 6.946792 6.183090 5.910707 4.625146 3.405631 41 H 4.466245 3.762859 4.059133 2.664694 2.146774 42 H 2.703278 3.911105 6.130882 5.935296 7.126657 43 H 2.782083 3.515922 5.261803 5.427720 6.740530 26 27 28 29 30 26 C 0.000000 27 C 1.385324 0.000000 28 C 2.410083 1.400829 0.000000 29 C 2.789065 2.426435 1.401078 0.000000 30 C 2.415408 2.789263 2.410127 1.384952 0.000000 31 C 3.716501 2.450422 1.429862 2.452865 3.717898 32 H 12.507412 13.754292 13.966782 12.958495 11.631179 33 H 9.554455 10.905079 11.459331 10.761136 9.391061 34 H 8.944202 10.223202 10.598831 9.768517 8.423520 35 H 11.124411 12.142164 12.048665 10.911878 9.773562 36 H 6.254764 7.323298 7.309162 6.213806 4.916879 37 H 2.889885 4.223026 5.269931 5.303991 4.313461 38 H 1.084950 2.130044 3.386068 3.873895 3.406019 39 H 2.148377 1.084533 2.156470 3.408025 3.873776 40 H 3.873712 3.408005 2.156636 1.084665 2.148189 41 H 3.393670 3.873430 3.397361 2.147877 1.084252 42 H 8.330787 9.478602 9.586857 8.565278 7.280415 43 H 7.751138 8.999946 9.357069 8.544009 7.219792 31 32 33 34 35 31 C 0.000000 32 H 15.324885 0.000000 33 H 12.878189 4.161671 0.000000 34 H 11.984974 5.185745 3.804492 0.000000 35 H 13.250805 6.129334 7.321578 4.266622 0.000000 36 H 8.625031 6.780992 5.438413 4.511667 5.821950 37 H 6.602215 10.718069 7.272217 6.973164 10.037717 38 H 4.578574 12.512833 9.286502 8.861712 11.410008 39 H 2.670257 14.644011 11.626841 11.039572 13.111116 40 H 2.673909 13.295738 11.387308 10.283645 11.027432 41 H 4.597784 10.875470 8.954315 7.867498 8.910938 42 H 10.908576 4.577730 3.834852 4.520472 6.147482 43 H 10.730742 5.130811 2.771619 4.496739 7.246558 36 37 38 39 40 36 H 0.000000 37 H 5.544702 0.000000 38 H 6.612464 2.220237 0.000000 39 H 8.326224 4.668477 2.454103 0.000000 40 H 6.534905 6.328924 4.958504 4.301871 0.000000 41 H 4.102492 4.793396 4.298598 4.957957 2.482394 42 H 2.681636 7.108053 8.503356 10.412808 8.900928 43 H 3.326455 6.095178 7.711782 9.823323 9.073895 41 42 43 41 H 0.000000 42 H 6.537043 0.000000 43 H 6.702013 1.783562 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): 0.3177096 0.0584339 0.0553671 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 2805.3616249635 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 : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.92D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-102033.chk" B after Tr= 0.000046 -0.000027 0.000015 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= 36834048. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2665. Iteration 1 A*A^-1 deviation from orthogonality is 2.95D-15 for 941 571. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 251. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 3065 2921. Error on total polarization charges = 0.00580 SCF Done: E(RPBE1PBE) = -1753.08832305 A.U. after 5 cycles NFock= 5 Conv=0.30D-08 -V/T= 2.0069 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 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 0.000000416 0.000000029 0.000000006 2 9 -0.000000718 -0.000000412 0.000000346 3 9 -0.000000621 0.000000125 -0.000000114 4 8 0.000000019 0.000000099 -0.000000055 5 1 -0.000000013 -0.000000072 0.000000075 6 7 -0.000000549 0.000000363 -0.000000419 7 7 -0.000000636 0.000000305 -0.000000352 8 7 -0.000000466 0.000000343 -0.000000354 9 7 0.000000225 -0.000000040 0.000000067 10 7 0.000001010 -0.000000231 0.000000282 11 6 -0.000000733 0.000000373 -0.000000422 12 6 -0.000000259 0.000000374 -0.000000311 13 6 -0.000000274 0.000000302 -0.000000322 14 6 -0.000000229 0.000000039 -0.000000071 15 6 -0.000000464 -0.000000024 -0.000000020 16 6 -0.000000491 -0.000000172 0.000000129 17 6 -0.000000687 -0.000000259 0.000000246 18 6 -0.000000904 -0.000000349 0.000000207 19 6 -0.000000892 -0.000000152 0.000000074 20 6 -0.000000694 -0.000000096 -0.000000011 21 6 -0.000000085 0.000000021 -0.000000038 22 6 0.000000187 0.000000028 -0.000000036 23 6 0.000000643 -0.000000046 0.000000110 24 6 0.000000471 -0.000000010 0.000000029 25 6 0.000000620 -0.000000090 0.000000133 26 6 0.000000874 -0.000000100 0.000000172 27 6 0.000001001 -0.000000126 0.000000202 28 6 0.000000816 -0.000000161 0.000000205 29 6 0.000000528 -0.000000154 0.000000174 30 6 0.000000444 -0.000000100 0.000000128 31 6 0.000000912 -0.000000182 0.000000294 32 1 -0.000000928 0.000000379 -0.000000442 33 1 -0.000000113 0.000000326 -0.000000332 34 1 -0.000000322 -0.000000171 0.000000141 35 1 -0.000001052 -0.000000414 0.000000313 36 1 -0.000000226 0.000000058 -0.000000081 37 1 0.000000847 -0.000000053 0.000000119 38 1 0.000001027 -0.000000081 0.000000152 39 1 0.000001200 -0.000000147 0.000000238 40 1 0.000000406 -0.000000157 0.000000185 41 1 0.000000222 -0.000000098 0.000000100 42 1 -0.000000412 0.000000342 -0.000000358 43 1 -0.000000100 0.000000390 -0.000000389 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001200 RMS 0.000000411 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000053 RMS 0.000000014 Search for a local minimum. Step number 43 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 43 DE= 1.46D-11 DEPred=-4.54D-12 R=-3.21D+00 Trust test=-3.21D+00 RLast= 1.05D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 -1 1 0 ITU= -1 1 0 Eigenvalues --- 0.00076 0.00323 0.00417 0.00484 0.00869 Eigenvalues --- 0.01229 0.01499 0.01541 0.01710 0.01796 Eigenvalues --- 0.01828 0.01885 0.01955 0.02031 0.02071 Eigenvalues --- 0.02075 0.02089 0.02138 0.02143 0.02159 Eigenvalues --- 0.02179 0.02183 0.02209 0.02216 0.02230 Eigenvalues --- 0.02298 0.02306 0.02379 0.02488 0.02515 Eigenvalues --- 0.02542 0.03424 0.04024 0.04754 0.04870 Eigenvalues --- 0.05518 0.06205 0.06451 0.07242 0.07422 Eigenvalues --- 0.07925 0.08251 0.09470 0.12583 0.12836 Eigenvalues --- 0.15509 0.15671 0.15806 0.15933 0.15973 Eigenvalues --- 0.15989 0.16003 0.16007 0.16019 0.16097 Eigenvalues --- 0.16258 0.16496 0.19111 0.20907 0.22038 Eigenvalues --- 0.22530 0.22929 0.23280 0.23392 0.23668 Eigenvalues --- 0.23891 0.24369 0.24403 0.24864 0.24934 Eigenvalues --- 0.25069 0.25113 0.25264 0.25861 0.26035 Eigenvalues --- 0.27324 0.28375 0.32187 0.33500 0.34217 Eigenvalues --- 0.34367 0.34715 0.34956 0.35236 0.35317 Eigenvalues --- 0.35365 0.35381 0.35458 0.35549 0.35751 Eigenvalues --- 0.35839 0.35939 0.36435 0.36746 0.39364 Eigenvalues --- 0.40373 0.40675 0.40998 0.41884 0.42479 Eigenvalues --- 0.43311 0.43837 0.44696 0.45516 0.45862 Eigenvalues --- 0.46269 0.46640 0.46808 0.47216 0.48992 Eigenvalues --- 0.49339 0.50997 0.51687 0.52419 0.52536 Eigenvalues --- 0.52972 0.54335 0.54501 0.55943 0.56939 Eigenvalues --- 0.60329 0.66244 1.26771 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 43 42 41 40 39 38 37 36 35 34 RFO step: Lambda=-4.13160442D-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= 7.63953839D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003183 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 3.34963 -0.00000 0.00000 0.00000 0.00000 3.34963 R2 3.19905 0.00000 0.00000 0.00000 0.00000 3.19905 R3 2.53523 -0.00000 0.00000 0.00000 0.00000 2.53523 R4 2.57473 0.00000 0.00000 0.00000 0.00000 2.57473 R5 1.82570 0.00000 0.00000 0.00000 0.00000 1.82570 R6 2.66165 -0.00000 0.00000 -0.00000 -0.00000 2.66165 R7 2.56728 -0.00000 0.00000 -0.00000 -0.00000 2.56728 R8 2.49074 0.00000 0.00000 0.00000 0.00000 2.49074 R9 2.55151 -0.00000 0.00000 -0.00000 -0.00000 2.55151 R10 2.49369 0.00000 0.00000 0.00000 0.00000 2.49369 R11 2.54650 -0.00000 0.00000 0.00000 0.00000 2.54650 R12 2.71952 -0.00000 0.00000 -0.00000 -0.00000 2.71952 R13 2.52869 0.00000 0.00000 0.00000 0.00000 2.52869 R14 2.53698 -0.00000 0.00000 -0.00000 -0.00000 2.53698 R15 2.19544 -0.00000 0.00000 -0.00000 -0.00000 2.19544 R16 2.04366 0.00000 0.00000 0.00000 0.00000 2.04366 R17 2.04156 0.00000 0.00000 0.00000 0.00000 2.04156 R18 2.92169 0.00000 0.00000 0.00000 0.00000 2.92169 R19 2.05654 0.00000 0.00000 0.00000 0.00000 2.05654 R20 2.06608 -0.00000 0.00000 0.00000 0.00000 2.06608 R21 2.96324 0.00000 0.00000 0.00000 0.00000 2.96324 R22 2.78663 -0.00000 0.00000 0.00000 0.00000 2.78663 R23 2.64204 -0.00000 0.00000 -0.00000 -0.00000 2.64204 R24 2.63674 -0.00000 0.00000 -0.00000 -0.00000 2.63674 R25 2.62110 -0.00000 0.00000 0.00000 0.00000 2.62110 R26 2.04756 -0.00000 0.00000 -0.00000 -0.00000 2.04756 R27 2.64241 -0.00000 0.00000 -0.00000 -0.00000 2.64241 R28 2.59762 -0.00000 0.00000 0.00000 0.00000 2.59762 R29 2.05770 -0.00000 0.00000 -0.00000 -0.00000 2.05770 R30 2.57805 0.00000 0.00000 0.00000 0.00000 2.57805 R31 2.61849 -0.00000 0.00000 -0.00000 -0.00000 2.61849 R32 2.05040 -0.00000 0.00000 -0.00000 -0.00000 2.05040 R33 2.63972 0.00000 0.00000 0.00000 0.00000 2.63972 R34 2.04346 0.00000 0.00000 0.00000 0.00000 2.04346 R35 2.78015 0.00000 0.00000 -0.00000 -0.00000 2.78015 R36 2.64716 0.00000 0.00000 -0.00000 -0.00000 2.64716 R37 2.64797 -0.00000 0.00000 -0.00000 -0.00000 2.64797 R38 2.61788 0.00000 0.00000 0.00000 0.00000 2.61788 R39 2.05026 0.00000 0.00000 0.00000 0.00000 2.05026 R40 2.64718 0.00000 0.00000 0.00000 0.00000 2.64718 R41 2.04947 0.00000 0.00000 0.00000 0.00000 2.04947 R42 2.64765 0.00000 0.00000 0.00000 0.00000 2.64765 R43 2.70205 0.00000 0.00000 0.00000 0.00000 2.70205 R44 2.61718 0.00000 0.00000 0.00000 0.00000 2.61718 R45 2.04972 0.00000 0.00000 0.00000 0.00000 2.04972 R46 2.04894 0.00000 0.00000 0.00000 0.00000 2.04894 A1 1.55433 0.00000 0.00000 0.00000 0.00000 1.55433 A2 1.89892 -0.00000 0.00000 -0.00000 -0.00000 1.89892 A3 1.78666 -0.00000 0.00000 0.00000 0.00000 1.78666 A4 1.78443 0.00000 0.00000 0.00000 0.00000 1.78443 A5 1.91566 -0.00000 0.00000 -0.00000 -0.00000 1.91566 A6 2.10921 0.00000 0.00000 0.00000 0.00000 2.10921 A7 2.25738 -0.00000 0.00000 0.00000 0.00000 2.25738 A8 1.95915 0.00000 0.00000 -0.00000 -0.00000 1.95915 A9 2.01219 -0.00000 0.00000 -0.00000 -0.00000 2.01219 A10 2.15049 0.00000 0.00000 0.00000 0.00000 2.15049 A11 2.12048 0.00000 0.00000 0.00000 0.00000 2.12049 A12 1.92582 0.00000 0.00000 0.00000 0.00000 1.92582 A13 2.21596 -0.00000 0.00000 -0.00000 -0.00000 2.21596 A14 2.14141 0.00000 0.00000 0.00000 0.00000 2.14141 A15 1.95987 0.00000 0.00000 0.00000 0.00000 1.95987 A16 1.87668 -0.00000 0.00000 0.00000 0.00000 1.87668 A17 1.91114 -0.00000 0.00000 -0.00000 -0.00000 1.91114 A18 1.91981 -0.00000 0.00000 -0.00000 -0.00000 1.91981 A19 1.88204 -0.00000 0.00000 0.00000 0.00000 1.88204 A20 1.91428 0.00000 0.00000 0.00000 0.00000 1.91428 A21 1.83799 -0.00000 0.00000 0.00000 0.00000 1.83799 A22 1.94782 0.00000 0.00000 0.00000 0.00000 1.94782 A23 1.95707 -0.00000 0.00000 -0.00000 -0.00000 1.95707 A24 1.92966 -0.00000 0.00000 -0.00000 -0.00000 1.92966 A25 1.95192 0.00000 0.00000 -0.00000 -0.00000 1.95192 A26 1.84173 -0.00000 0.00000 0.00000 0.00000 1.84173 A27 2.09250 0.00000 0.00000 -0.00000 -0.00000 2.09250 A28 2.11946 -0.00000 0.00000 0.00000 0.00000 2.11946 A29 2.06944 -0.00000 0.00000 0.00000 0.00000 2.06944 A30 2.08147 0.00000 0.00000 -0.00000 -0.00000 2.08147 A31 2.13346 0.00000 0.00000 -0.00000 -0.00000 2.13346 A32 2.06592 -0.00000 0.00000 0.00000 0.00000 2.06592 A33 2.06818 -0.00000 0.00000 -0.00000 -0.00000 2.06818 A34 2.09065 -0.00000 0.00000 -0.00000 -0.00000 2.09065 A35 2.12237 0.00000 0.00000 0.00000 0.00000 2.12237 A36 2.05277 -0.00000 0.00000 -0.00000 -0.00000 2.05277 A37 2.07501 0.00000 0.00000 0.00000 0.00000 2.07501 A38 2.15285 -0.00000 0.00000 -0.00000 -0.00000 2.15285 A39 2.12601 -0.00000 0.00000 0.00000 0.00000 2.12601 A40 2.06513 0.00000 0.00000 0.00000 0.00000 2.06513 A41 2.10840 -0.00000 0.00000 -0.00000 -0.00000 2.10840 A42 2.10871 0.00000 0.00000 -0.00000 -0.00000 2.10871 A43 2.23091 0.00000 0.00000 -0.00000 -0.00000 2.23091 A44 2.04375 -0.00000 0.00000 0.00000 0.00000 2.04375 A45 2.00842 -0.00000 0.00000 0.00000 0.00000 2.00842 A46 1.96570 -0.00000 0.00000 0.00000 0.00000 1.96570 A47 2.18988 0.00000 0.00000 0.00000 0.00000 2.18988 A48 2.12643 0.00000 0.00000 -0.00000 -0.00000 2.12643 A49 1.94550 -0.00000 0.00000 -0.00000 -0.00000 1.94549 A50 2.10110 0.00000 0.00000 0.00000 0.00000 2.10110 A51 2.23655 0.00000 0.00000 -0.00000 -0.00000 2.23655 A52 2.00004 0.00000 0.00000 0.00000 0.00000 2.00004 A53 2.09296 0.00000 0.00000 0.00000 0.00000 2.09296 A54 2.19012 -0.00000 0.00000 -0.00000 -0.00000 2.19012 A55 2.12416 0.00000 0.00000 -0.00000 -0.00000 2.12416 A56 2.08058 -0.00000 0.00000 0.00000 0.00000 2.08058 A57 2.07845 -0.00000 0.00000 0.00000 0.00000 2.07845 A58 2.10644 0.00000 0.00000 -0.00000 -0.00000 2.10644 A59 2.10604 -0.00000 0.00000 -0.00000 -0.00000 2.10604 A60 2.07068 0.00000 0.00000 0.00000 0.00000 2.07068 A61 2.09037 0.00000 0.00000 -0.00000 -0.00000 2.09037 A62 2.10123 -0.00000 0.00000 0.00000 0.00000 2.10123 A63 2.09158 -0.00000 0.00000 -0.00000 -0.00000 2.09158 A64 2.09427 -0.00000 0.00000 0.00000 0.00000 2.09427 A65 2.09288 0.00000 0.00000 -0.00000 -0.00000 2.09288 A66 2.09603 0.00000 0.00000 -0.00000 -0.00000 2.09603 A67 2.09058 0.00000 0.00000 0.00000 0.00000 2.09058 A68 2.09131 -0.00000 0.00000 -0.00000 -0.00000 2.09131 A69 2.10130 -0.00000 0.00000 0.00000 0.00000 2.10130 A70 2.10625 -0.00000 0.00000 -0.00000 -0.00000 2.10625 A71 2.07559 -0.00000 0.00000 0.00000 0.00000 2.07559 A72 2.10135 0.00000 0.00000 0.00000 0.00000 2.10135 A73 3.14040 -0.00000 0.00000 0.00000 0.00000 3.14040 A74 3.14141 -0.00000 0.00000 -0.00000 -0.00000 3.14141 D1 -0.00442 -0.00000 0.00000 -0.00000 -0.00000 -0.00442 D2 3.08563 -0.00000 0.00000 -0.00000 -0.00000 3.08563 D3 -0.00207 0.00000 0.00000 0.00000 0.00000 -0.00207 D4 3.13047 0.00000 0.00000 -0.00000 -0.00000 3.13046 D5 -2.88179 -0.00000 0.00000 -0.00000 -0.00000 -2.88179 D6 -0.78735 -0.00000 0.00000 -0.00000 -0.00000 -0.78736 D7 1.27476 0.00000 0.00000 -0.00000 -0.00000 1.27476 D8 0.00288 -0.00000 0.00000 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0.00993 D27 -3.08225 0.00000 0.00000 0.00000 0.00000 -3.08225 D28 -0.01180 -0.00000 0.00000 -0.00000 -0.00000 -0.01180 D29 3.14092 -0.00000 0.00000 0.00000 0.00000 3.14092 D30 1.14422 0.00000 0.00000 -0.00000 -0.00000 1.14422 D31 -0.96217 -0.00000 0.00000 -0.00000 -0.00000 -0.96217 D32 -3.00899 -0.00000 0.00000 -0.00000 -0.00000 -3.00899 D33 -3.04972 0.00000 0.00000 -0.00000 -0.00000 -3.04972 D34 1.12707 -0.00000 0.00000 -0.00000 -0.00000 1.12707 D35 -0.91974 -0.00000 0.00000 -0.00000 -0.00000 -0.91975 D36 -0.96278 0.00000 0.00000 -0.00000 -0.00000 -0.96278 D37 -3.06917 -0.00000 0.00000 -0.00000 -0.00000 -3.06918 D38 1.16720 -0.00000 0.00000 -0.00000 -0.00000 1.16719 D39 -0.05432 0.00000 0.00000 -0.00000 -0.00000 -0.05432 D40 -3.13074 0.00000 0.00000 -0.00000 -0.00000 -3.13074 D41 1.98529 -0.00000 0.00000 -0.00000 -0.00000 1.98528 D42 -1.09113 -0.00000 0.00000 -0.00000 -0.00000 -1.09113 D43 -2.18434 -0.00000 0.00000 -0.00000 -0.00000 -2.18434 D44 1.02243 -0.00000 0.00000 -0.00000 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-3.10948 -0.00000 0.00000 -0.00000 -0.00000 -3.10948 D64 0.10618 -0.00000 0.00000 -0.00000 -0.00000 0.10618 D65 0.10068 -0.00000 0.00000 -0.00000 -0.00000 0.10067 D66 -2.96685 -0.00000 0.00000 -0.00000 -0.00000 -2.96685 D67 -0.04310 0.00000 0.00000 0.00000 0.00000 -0.04310 D68 3.02085 0.00000 0.00000 0.00000 0.00000 3.02085 D69 3.04658 -0.00000 0.00000 0.00000 0.00000 3.04658 D70 -0.04751 0.00000 0.00000 0.00000 0.00000 -0.04751 D71 0.08376 0.00000 0.00000 -0.00000 -0.00000 0.08375 D72 -3.11384 0.00000 0.00000 -0.00000 -0.00000 -3.11385 D73 -3.07378 0.00000 0.00000 0.00000 0.00000 -3.07378 D74 0.01180 0.00000 0.00000 -0.00000 -0.00000 0.01180 D75 0.00832 -0.00000 0.00000 0.00000 0.00000 0.00832 D76 3.13808 -0.00000 0.00000 -0.00000 -0.00000 3.13808 D77 -3.12334 -0.00000 0.00000 0.00001 0.00001 -3.12334 D78 0.00641 0.00000 0.00000 0.00000 0.00000 0.00642 D79 -3.06497 0.00000 0.00000 0.00005 0.00005 -3.06492 D80 0.07613 0.00000 0.00000 0.00005 0.00005 0.07618 D81 0.08904 0.00000 0.00000 0.00005 0.00005 0.08909 D82 -3.05304 0.00000 0.00000 0.00005 0.00005 -3.05299 D83 -3.13872 -0.00000 0.00000 0.00000 0.00000 -3.13872 D84 0.00993 0.00000 0.00000 0.00001 0.00001 0.00993 D85 0.00336 -0.00000 0.00000 0.00000 0.00000 0.00336 D86 -3.13117 0.00000 0.00000 0.00001 0.00001 -3.13117 D87 3.13903 -0.00000 0.00000 -0.00000 -0.00000 3.13903 D88 -0.00164 0.00000 0.00000 -0.00000 -0.00000 -0.00164 D89 -0.00304 -0.00000 0.00000 -0.00000 -0.00000 -0.00305 D90 3.13948 0.00000 0.00000 -0.00000 -0.00000 3.13947 D91 -0.00126 0.00000 0.00000 -0.00000 -0.00000 -0.00126 D92 -3.14038 0.00000 0.00000 0.00000 0.00000 -3.14038 D93 3.13341 -0.00000 0.00000 -0.00000 -0.00000 3.13341 D94 -0.00570 -0.00000 0.00000 -0.00000 -0.00000 -0.00570 D95 -0.00119 -0.00000 0.00000 -0.00000 -0.00000 -0.00119 D96 -3.14159 -0.00000 0.00000 -0.00000 -0.00000 -3.14159 D97 3.13794 -0.00000 0.00000 -0.00000 -0.00000 3.13793 D98 -0.00246 -0.00000 0.00000 -0.00000 -0.00000 -0.00246 D99 0.00151 -0.00000 0.00000 0.00000 0.00000 0.00151 D100 -3.14085 -0.00000 0.00000 0.00000 0.00000 -3.14085 D101 -3.14129 -0.00000 0.00000 -0.00000 -0.00000 -3.14129 D102 -0.00045 -0.00000 0.00000 -0.00000 -0.00000 -0.00045 D103 0.00063 0.00000 0.00000 0.00000 0.00000 0.00063 D104 3.14129 0.00000 0.00000 0.00000 0.00000 3.14129 D105 -3.14020 0.00000 0.00000 0.00000 0.00000 -3.14019 D106 0.00046 -0.00000 0.00000 0.00000 0.00000 0.00046 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000195 0.000006 NO RMS Displacement 0.000032 0.000004 NO Predicted change in Energy=-4.428665D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.191392 5.345260 7.724052 2 9 0 -0.334185 7.412753 1.482923 3 9 0 2.978274 10.160498 4.813260 4 8 0 2.743892 5.924566 5.047903 5 1 0 1.795046 5.746334 5.011787 6 7 0 5.128397 6.101754 1.595811 7 7 0 4.904544 8.157278 2.514196 8 7 0 4.749499 7.197752 3.451383 9 7 0 1.894238 7.714411 8.751845 10 7 0 -0.119092 9.172621 15.934206 11 6 0 5.129646 7.449335 1.423553 12 6 0 4.881036 5.982155 2.884898 13 6 0 4.434561 7.540333 4.813177 14 6 0 2.941056 7.315867 5.144027 15 6 0 2.029995 8.099029 4.136306 16 6 0 1.211854 7.396930 3.246134 17 6 0 0.446079 8.101765 2.329271 18 6 0 0.411190 9.499625 2.324500 19 6 0 1.256973 10.161036 3.182821 20 6 0 2.069586 9.491096 4.050006 21 6 0 2.590790 7.835698 6.478790 22 6 0 2.218862 7.113335 7.601234 23 6 0 1.743232 5.493102 9.349810 24 6 0 1.636304 6.832743 9.730860 25 6 0 1.262153 7.312343 11.070412 26 6 0 1.073436 6.430197 12.142087 27 6 0 0.717902 6.904551 13.394167 28 6 0 0.546160 8.280421 13.593689 29 6 0 0.735366 9.171503 12.529174 30 6 0 1.090361 8.686942 11.281267 31 6 0 0.179223 8.773386 14.884754 32 1 0 5.307539 7.924284 0.468391 33 1 0 4.788300 5.063691 3.446127 34 1 0 1.203756 6.314441 3.199561 35 1 0 -0.324386 10.005373 1.700939 36 1 0 2.608458 8.912610 6.610057 37 1 0 1.569904 4.611624 9.951709 38 1 0 1.209140 5.361907 12.009963 39 1 0 0.574130 6.217327 14.220765 40 1 0 0.602336 10.236359 12.686919 41 1 0 1.239042 9.367507 10.450407 42 1 0 4.694094 8.587500 4.956090 43 1 0 5.024917 6.918757 5.491763 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.043064 0.000000 3 F 5.681409 5.441841 0.000000 4 O 2.793318 4.939468 4.248896 0.000000 5 H 2.770259 4.445611 4.574308 0.966117 0.000000 6 N 6.837662 5.618832 5.607888 4.199309 4.786068 7 N 6.512391 5.390930 3.606813 4.009125 4.660428 8 N 5.313317 5.455722 3.710769 2.862226 3.642838 9 N 2.599526 7.608817 4.761400 4.200553 4.227435 10 N 9.348457 14.559634 11.586415 11.715721 11.606145 11 C 7.263385 5.464276 4.844473 4.599201 5.186058 12 C 5.572902 5.586652 4.979722 3.041264 3.755343 13 C 4.280578 5.817887 2.997672 2.350353 3.197643 14 C 3.331939 4.913275 2.864039 1.408486 1.947887 15 C 4.525618 3.619498 2.367943 2.463523 2.521278 16 C 5.022011 2.345080 3.635029 2.785923 2.486385 17 C 6.304610 1.341587 4.101292 4.172661 3.816237 18 C 7.041522 2.370416 3.636014 5.063543 4.819104 19 C 6.684880 3.602013 2.370909 4.861804 4.808766 20 C 5.540885 4.085039 1.362486 3.764389 3.876034 21 C 2.812913 5.804571 2.885971 2.392343 2.674089 22 C 1.772549 6.636371 4.199370 2.865018 2.958640 23 C 1.692865 8.359942 6.624968 4.437779 4.345717 24 C 2.558907 8.499865 6.087498 4.897104 4.845115 25 C 3.991369 9.719995 7.085831 6.355477 6.280390 26 C 4.684650 10.796508 8.441283 7.305719 7.199276 27 C 6.062406 11.968412 9.452113 8.644370 8.530299 28 C 6.765692 12.173681 9.303000 9.132937 9.034952 29 C 6.312633 11.236405 8.095929 8.399178 8.328614 30 C 5.003287 9.983007 6.897151 7.015676 6.960614 31 C 8.190026 13.480503 10.544845 10.557317 10.452244 32 H 8.307006 5.754997 5.413318 5.616323 6.141948 33 H 5.012370 5.967589 5.578771 2.736128 3.446282 34 H 4.731359 2.553115 4.532670 2.437292 1.989103 35 H 8.020205 2.601789 4.540724 6.104874 5.795957 36 H 3.760441 6.098870 2.218663 3.374474 3.638875 37 H 2.426298 9.120976 7.692670 5.210507 5.073567 38 H 4.397059 10.835422 8.828864 7.151386 7.033174 39 H 6.751541 12.826016 10.479965 9.430534 9.301492 40 H 7.146887 11.592210 8.224679 9.029529 8.971652 41 H 4.951611 9.311921 5.952411 6.580689 6.557487 42 H 4.943405 6.223063 2.332115 3.301959 4.059533 43 H 3.935463 6.710797 3.893327 2.527548 3.469441 6 7 8 9 10 6 N 0.000000 7 N 2.262459 0.000000 8 N 2.188132 1.350203 0.000000 9 N 8.016812 6.940197 6.042711 0.000000 10 N 15.574207 14.365392 13.543417 7.600406 0.000000 11 C 1.358547 1.319605 2.078437 8.015111 15.526687 12 C 1.318043 2.206611 1.347547 6.807550 14.334042 13 C 3.591985 2.426276 1.439107 4.690059 12.127547 14 C 4.341471 3.388106 2.479810 3.777701 11.368377 15 C 4.476976 3.301161 2.945695 4.633526 12.040000 16 C 4.443012 3.840550 3.549187 5.556914 12.880670 17 C 5.144133 4.462643 4.538259 6.595201 13.658712 18 C 5.859057 4.693411 5.038790 6.833534 13.623957 19 C 5.829605 4.215078 4.588128 6.116053 12.863449 20 C 5.183343 3.489236 3.577668 5.029378 12.088256 21 C 5.769705 4.601616 3.772558 2.380478 9.926515 22 C 6.749355 5.846422 4.861328 1.338126 8.896353 23 C 8.482588 7.988575 6.836294 2.305337 7.769259 24 C 8.883022 8.032187 7.018337 1.342512 6.858421 25 C 10.304438 9.337545 8.379995 2.436584 5.387482 26 C 11.303739 10.505069 9.467360 3.717077 4.829407 27 C 12.621337 11.724805 10.733066 4.857035 3.506635 28 C 13.026610 11.906546 11.032072 5.057779 2.591640 29 C 12.176227 10.895434 10.120041 4.211212 3.510604 30 C 10.807266 9.575493 8.770066 2.826660 4.832028 31 C 14.430105 13.256656 12.413380 6.455639 1.161778 32 H 2.150530 2.098097 3.120496 8.961600 16.437703 33 H 2.148700 3.233000 2.134420 6.599436 14.032744 34 H 4.245004 4.190657 3.662778 5.767542 13.118319 35 H 6.706873 5.605226 6.057318 7.738609 14.259084 36 H 6.276437 4.755902 4.183540 2.555983 9.718379 37 H 9.203499 8.888649 7.684538 3.342477 7.710101 38 H 11.151794 10.565969 9.442127 4.076637 5.628981 39 H 13.421780 12.631692 11.592003 5.821772 3.485713 40 H 12.672524 11.239033 10.570109 4.849127 3.492401 41 H 10.207649 8.825192 8.125115 2.459089 5.652836 42 H 4.202265 2.488418 2.049051 4.796794 12.001173 43 H 3.982040 3.227123 2.077701 4.589374 11.856869 11 12 13 14 15 11 C 0.000000 12 C 2.085654 0.000000 13 C 3.461354 2.519031 0.000000 14 C 4.318526 3.262817 1.546093 0.000000 15 C 4.170008 3.765051 2.559733 1.568080 0.000000 16 C 4.321301 3.949048 3.586367 2.568795 1.398107 17 C 4.814746 4.946748 4.732122 3.842577 2.402951 18 C 5.222951 5.715432 5.120532 4.372499 2.804432 19 C 5.044397 5.539462 4.429809 3.844145 2.399702 20 C 4.520068 4.644825 3.159274 2.586110 1.395301 21 C 5.670140 4.647247 2.502199 1.474620 2.423028 22 C 6.837346 5.532681 3.586769 2.569134 3.607352 23 C 8.838563 7.202782 5.658220 4.737707 5.835556 24 C 9.032994 7.623581 5.702152 4.793207 5.749566 25 C 10.394141 9.048113 7.019199 6.159608 7.020704 26 C 11.505584 10.019686 8.138949 7.296935 8.233622 27 C 12.769334 11.341395 9.372896 8.554321 9.426365 28 C 13.031165 11.779278 9.631448 8.835309 9.574799 29 C 12.066913 10.971352 8.710991 7.927727 8.559585 30 C 10.724832 9.601255 7.371199 6.555199 7.230423 31 C 14.403601 13.186908 11.002954 10.229069 10.927454 32 H 1.081460 3.129421 4.448221 5.275602 4.922035 33 H 3.146207 1.080349 2.850914 3.371568 4.159071 34 H 4.455872 3.705647 3.813747 2.793208 2.178283 35 H 6.029655 6.684644 6.197582 5.454485 3.886936 36 H 5.949570 5.256328 2.906299 2.193046 2.667579 37 H 9.667151 7.923494 6.571767 5.683907 6.796513 38 H 11.480409 9.855675 8.181847 7.345650 8.376163 39 H 13.639619 12.128752 10.254560 9.444380 10.361306 40 H 12.455017 11.510219 9.162441 8.419864 8.928571 41 H 10.015003 9.053268 6.732628 5.938329 6.488646 42 H 3.736836 3.333557 1.088274 2.173824 2.829853 43 H 4.104000 2.773746 1.093324 2.149673 3.492830 16 17 18 19 20 16 C 0.000000 17 C 1.387027 0.000000 18 C 2.431419 1.398303 0.000000 19 C 2.765199 2.372065 1.374601 0.000000 20 C 2.401551 2.743528 2.393266 1.364247 0.000000 21 C 3.541758 4.678578 4.977694 4.248491 2.985128 22 C 4.478993 5.649190 6.066792 5.453080 4.276359 23 C 6.415745 7.601033 8.196434 7.749697 6.646682 24 C 6.523046 7.603327 7.966638 7.355150 6.287024 25 C 7.824896 8.814574 9.055347 8.386248 7.394931 26 C 8.949397 9.973920 10.307520 9.706765 8.708800 27 C 10.171971 11.132796 11.373918 10.731583 9.789311 28 C 10.406517 11.266280 11.335753 10.603213 9.740043 29 C 9.463138 10.259925 10.215093 9.413052 8.589445 30 C 8.138934 8.994208 9.019168 8.233197 7.341435 31 C 11.765136 12.576265 12.583370 11.833104 11.021812 32 H 4.976806 5.208470 5.468187 5.364539 5.076141 33 H 4.274923 5.415916 6.332033 6.206652 5.230487 34 H 1.083521 2.127441 3.396953 3.846999 3.400597 35 H 3.398770 2.147589 1.088890 2.172764 3.393184 36 H 3.945094 4.863999 4.851656 3.889861 2.679344 37 H 7.269860 8.458465 9.132879 8.758524 7.673919 38 H 8.997000 10.089841 10.562463 10.047505 9.008412 39 H 11.056251 12.040563 12.341845 11.741180 10.788804 40 H 9.877362 10.576473 10.390334 9.526914 8.792298 41 H 7.468967 8.257346 8.169037 7.310801 6.455247 42 H 4.058004 5.018142 5.108865 4.175440 2.919848 43 H 4.450948 5.689167 6.162702 5.480966 4.174874 21 22 23 24 25 21 C 0.000000 22 C 1.385647 0.000000 23 C 3.801166 2.430823 0.000000 24 C 3.534533 2.225627 1.396879 0.000000 25 C 4.808552 3.604177 2.549813 1.471191 0.000000 26 C 6.029157 4.732655 3.020527 2.508561 1.400816 27 C 7.224762 5.987867 4.404579 3.777358 2.421227 28 C 7.416204 6.330051 5.216574 4.266806 2.795845 29 C 6.467930 5.542690 4.965358 3.756600 2.421149 30 C 5.102910 4.158413 3.789114 2.477876 1.401248 31 C 8.795177 7.743743 6.621329 5.696648 4.225706 32 H 6.596474 7.815050 9.873931 10.023111 11.364086 33 H 4.659411 5.297921 6.656598 7.250000 8.695968 34 H 3.871877 4.587308 6.228258 6.566095 7.934073 35 H 6.002800 7.045954 9.118161 8.853785 9.877071 36 H 1.085026 2.090839 4.466307 3.874319 4.926273 37 H 4.847476 3.493485 1.081355 2.233059 2.939403 38 H 6.214698 4.850148 2.716410 2.745931 2.165587 39 H 8.162366 6.879402 5.061374 4.654696 3.405461 40 H 6.946797 6.183092 5.910705 4.625146 3.405631 41 H 4.466252 3.762862 4.059130 2.664694 2.146774 42 H 2.703277 3.911102 6.130877 5.935291 7.126653 43 H 2.782081 3.515917 5.261794 5.427711 6.740522 26 27 28 29 30 26 C 0.000000 27 C 1.385324 0.000000 28 C 2.410083 1.400829 0.000000 29 C 2.789065 2.426435 1.401078 0.000000 30 C 2.415409 2.789264 2.410127 1.384952 0.000000 31 C 3.716501 2.450422 1.429862 2.452865 3.717898 32 H 12.507402 13.754283 13.966782 12.958503 11.631187 33 H 9.554437 10.905063 11.459324 10.761140 9.391066 34 H 8.944225 10.223223 10.598840 9.768514 8.423514 35 H 11.124449 12.142201 12.048685 10.911878 9.773559 36 H 6.254761 7.323296 7.309163 6.213811 4.916884 37 H 2.889886 4.223025 5.269928 5.303986 4.313456 38 H 1.084950 2.130045 3.386068 3.873895 3.406019 39 H 2.148377 1.084533 2.156470 3.408025 3.873777 40 H 3.873712 3.408005 2.156636 1.084665 2.148189 41 H 3.393670 3.873430 3.397361 2.147877 1.084252 42 H 8.330767 9.478584 9.586854 8.565289 7.280429 43 H 7.751110 8.999921 9.357062 8.544019 7.219804 31 32 33 34 35 31 C 0.000000 32 H 15.324885 0.000000 33 H 12.878183 4.161671 0.000000 34 H 11.984983 5.185742 3.804488 0.000000 35 H 13.250826 6.129331 7.321575 4.266622 0.000000 36 H 8.625032 6.780994 5.438413 4.511668 5.821953 37 H 6.602211 10.718066 7.272210 6.973174 10.037732 38 H 4.578575 12.512814 9.286474 8.861745 11.410059 39 H 2.670257 14.643997 11.626819 11.039601 13.111166 40 H 2.673909 13.295753 11.387318 10.283633 11.027417 41 H 4.597785 10.875487 8.954329 7.867479 8.910913 42 H 10.908573 4.577730 3.834852 4.520470 6.147480 43 H 10.730735 5.130811 2.771620 4.496738 7.246557 36 37 38 39 40 36 H 0.000000 37 H 5.544702 0.000000 38 H 6.612456 2.220244 0.000000 39 H 8.326219 4.668478 2.454104 0.000000 40 H 6.534914 6.328918 4.958504 4.301871 0.000000 41 H 4.102503 4.793390 4.298597 4.957957 2.482394 42 H 2.681637 7.108049 8.503321 10.412782 8.900951 43 H 3.326455 6.095170 7.711736 9.823288 9.073918 41 42 43 41 H 0.000000 42 H 6.537073 0.000000 43 H 6.702043 1.783562 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): 0.3177099 0.0584339 0.0553671 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 2805.3614162881 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 : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.92D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-102033.chk" B after Tr= -0.000043 0.000025 -0.000014 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= 36834048. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 220. Iteration 1 A*A^-1 deviation from orthogonality is 3.25D-15 for 941 571. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 220. Iteration 1 A^-1*A deviation from orthogonality is 2.50D-15 for 1706 220. Error on total polarization charges = 0.00580 SCF Done: E(RPBE1PBE) = -1753.08832305 A.U. after 5 cycles NFock= 5 Conv=0.54D-08 -V/T= 2.0069 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 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 0.000000457 -0.000000001 0.000000035 2 9 -0.000000717 -0.000000430 0.000000327 3 9 -0.000000667 0.000000064 -0.000000143 4 8 -0.000000080 0.000000011 -0.000000072 5 1 0.000000057 -0.000000067 0.000000079 6 7 -0.000000471 0.000000346 -0.000000381 7 7 -0.000000736 0.000000358 -0.000000422 8 7 -0.000000368 0.000000324 -0.000000359 9 7 0.000000244 -0.000000037 -0.000000023 10 7 0.000001006 -0.000000219 0.000000312 11 6 -0.000000727 0.000000396 -0.000000371 12 6 -0.000000378 0.000000329 -0.000000379 13 6 -0.000000303 0.000000285 -0.000000284 14 6 -0.000000163 0.000000188 -0.000000126 15 6 -0.000000425 -0.000000111 0.000000092 16 6 -0.000000464 -0.000000158 0.000000118 17 6 -0.000000705 -0.000000343 0.000000214 18 6 -0.000000901 -0.000000261 0.000000227 19 6 -0.000000859 -0.000000147 0.000000119 20 6 -0.000000648 -0.000000022 -0.000000031 21 6 -0.000000117 0.000000054 -0.000000119 22 6 0.000000125 0.000000051 0.000000055 23 6 0.000000621 -0.000000002 0.000000043 24 6 0.000000513 -0.000000063 0.000000156 25 6 0.000000597 -0.000000074 0.000000122 26 6 0.000000891 -0.000000101 0.000000107 27 6 0.000000965 -0.000000153 0.000000223 28 6 0.000000821 -0.000000166 0.000000205 29 6 0.000000559 -0.000000109 0.000000170 30 6 0.000000459 -0.000000145 0.000000118 31 6 0.000000912 -0.000000193 0.000000270 32 1 -0.000000929 0.000000374 -0.000000428 33 1 -0.000000116 0.000000344 -0.000000320 34 1 -0.000000334 -0.000000180 0.000000162 35 1 -0.000001074 -0.000000420 0.000000318 36 1 -0.000000229 0.000000062 -0.000000074 37 1 0.000000841 -0.000000050 0.000000105 38 1 0.000001000 -0.000000072 0.000000160 39 1 0.000001188 -0.000000147 0.000000233 40 1 0.000000417 -0.000000158 0.000000189 41 1 0.000000237 -0.000000091 0.000000115 42 1 -0.000000398 0.000000336 -0.000000363 43 1 -0.000000100 0.000000397 -0.000000376 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001188 RMS 0.000000411 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000080 RMS 0.000000019 Search for a local minimum. Step number 44 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 44 DE= 8.64D-12 DEPred=-4.43D-12 R=-1.95D+00 Trust test=-1.95D+00 RLast= 1.01D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 -1 1 ITU= 0 -1 1 0 Eigenvalues --- 0.00071 0.00321 0.00419 0.00493 0.00872 Eigenvalues --- 0.01229 0.01498 0.01541 0.01706 0.01797 Eigenvalues --- 0.01829 0.01878 0.01966 0.02032 0.02072 Eigenvalues --- 0.02075 0.02081 0.02138 0.02143 0.02147 Eigenvalues --- 0.02179 0.02183 0.02210 0.02217 0.02222 Eigenvalues --- 0.02300 0.02307 0.02380 0.02489 0.02516 Eigenvalues --- 0.02543 0.03414 0.04046 0.04761 0.04870 Eigenvalues --- 0.05518 0.06192 0.06461 0.07243 0.07447 Eigenvalues --- 0.07918 0.08256 0.09474 0.12605 0.12852 Eigenvalues --- 0.15507 0.15673 0.15817 0.15934 0.15971 Eigenvalues --- 0.15989 0.16003 0.16007 0.16019 0.16098 Eigenvalues --- 0.16252 0.16470 0.19122 0.20920 0.22039 Eigenvalues --- 0.22530 0.22936 0.23281 0.23390 0.23671 Eigenvalues --- 0.23887 0.24374 0.24406 0.24870 0.24933 Eigenvalues --- 0.25068 0.25118 0.25268 0.25860 0.26036 Eigenvalues --- 0.27339 0.28394 0.32191 0.33509 0.34235 Eigenvalues --- 0.34369 0.34714 0.34956 0.35236 0.35319 Eigenvalues --- 0.35364 0.35380 0.35458 0.35549 0.35751 Eigenvalues --- 0.35840 0.35940 0.36444 0.36747 0.39404 Eigenvalues --- 0.40339 0.40664 0.41017 0.41868 0.42480 Eigenvalues --- 0.43324 0.43857 0.44701 0.45523 0.45869 Eigenvalues --- 0.46256 0.46641 0.46815 0.47225 0.48998 Eigenvalues --- 0.49336 0.50949 0.51684 0.52415 0.52464 Eigenvalues --- 0.53037 0.54365 0.54505 0.55984 0.56953 Eigenvalues --- 0.60336 0.66312 1.26776 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 44 43 42 41 40 39 38 37 36 35 RFO step: Lambda=-7.75071721D-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= 7.13318203D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005104 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 3.34963 0.00000 0.00000 -0.00000 -0.00000 3.34963 R2 3.19905 -0.00000 0.00000 -0.00000 -0.00000 3.19905 R3 2.53523 0.00000 0.00000 0.00000 0.00000 2.53523 R4 2.57473 -0.00000 0.00000 -0.00000 -0.00000 2.57473 R5 1.82570 -0.00000 0.00000 -0.00000 -0.00000 1.82570 R6 2.66165 0.00000 0.00000 0.00000 0.00000 2.66165 R7 2.56728 0.00000 0.00000 0.00000 0.00000 2.56728 R8 2.49074 -0.00000 0.00000 0.00000 0.00000 2.49074 R9 2.55151 0.00000 0.00000 0.00000 0.00000 2.55151 R10 2.49369 -0.00000 0.00000 -0.00000 -0.00000 2.49369 R11 2.54650 -0.00000 0.00000 -0.00000 -0.00000 2.54650 R12 2.71952 0.00000 0.00000 0.00000 0.00000 2.71952 R13 2.52869 -0.00000 0.00000 -0.00000 -0.00000 2.52869 R14 2.53698 0.00000 0.00000 0.00000 0.00000 2.53698 R15 2.19544 0.00000 0.00000 0.00000 0.00000 2.19544 R16 2.04366 -0.00000 0.00000 -0.00000 -0.00000 2.04366 R17 2.04156 -0.00000 0.00000 0.00000 0.00000 2.04156 R18 2.92169 -0.00000 0.00000 -0.00000 -0.00000 2.92169 R19 2.05654 -0.00000 0.00000 -0.00000 -0.00000 2.05654 R20 2.06608 0.00000 0.00000 0.00000 0.00000 2.06608 R21 2.96324 -0.00000 0.00000 -0.00000 -0.00000 2.96324 R22 2.78663 -0.00000 0.00000 -0.00000 -0.00000 2.78663 R23 2.64204 0.00000 0.00000 0.00000 0.00000 2.64204 R24 2.63674 -0.00000 0.00000 0.00000 0.00000 2.63674 R25 2.62110 0.00000 0.00000 -0.00000 -0.00000 2.62110 R26 2.04756 0.00000 0.00000 0.00000 0.00000 2.04756 R27 2.64241 0.00000 0.00000 0.00000 0.00000 2.64241 R28 2.59762 0.00000 0.00000 -0.00000 -0.00000 2.59762 R29 2.05770 0.00000 0.00000 0.00000 0.00000 2.05770 R30 2.57805 -0.00000 0.00000 -0.00000 -0.00000 2.57805 R31 2.61849 0.00000 0.00000 0.00000 0.00000 2.61849 R32 2.05040 0.00000 0.00000 0.00000 0.00000 2.05040 R33 2.63972 -0.00000 0.00000 0.00000 0.00000 2.63972 R34 2.04346 -0.00000 0.00000 -0.00000 -0.00000 2.04346 R35 2.78015 -0.00000 0.00000 0.00000 0.00000 2.78015 R36 2.64716 -0.00000 0.00000 0.00000 0.00000 2.64716 R37 2.64797 -0.00000 0.00000 0.00000 0.00000 2.64797 R38 2.61788 0.00000 0.00000 -0.00000 -0.00000 2.61788 R39 2.05026 -0.00000 0.00000 -0.00000 -0.00000 2.05026 R40 2.64718 0.00000 0.00000 0.00000 0.00000 2.64718 R41 2.04947 0.00000 0.00000 0.00000 0.00000 2.04947 R42 2.64765 0.00000 0.00000 -0.00000 -0.00000 2.64765 R43 2.70205 0.00000 0.00000 0.00000 0.00000 2.70205 R44 2.61718 0.00000 0.00000 0.00000 0.00000 2.61718 R45 2.04972 0.00000 0.00000 0.00000 0.00000 2.04972 R46 2.04894 -0.00000 0.00000 -0.00000 -0.00000 2.04894 A1 1.55433 -0.00000 0.00000 -0.00000 -0.00000 1.55433 A2 1.89892 0.00000 0.00000 0.00000 0.00000 1.89892 A3 1.78666 -0.00000 0.00000 -0.00000 -0.00000 1.78666 A4 1.78443 -0.00000 0.00000 -0.00000 -0.00000 1.78443 A5 1.91566 0.00000 0.00000 0.00000 0.00000 1.91566 A6 2.10921 -0.00000 0.00000 -0.00000 -0.00000 2.10921 A7 2.25738 0.00000 0.00000 -0.00000 -0.00000 2.25738 A8 1.95915 0.00000 0.00000 0.00000 0.00000 1.95915 A9 2.01219 0.00000 0.00000 0.00000 0.00000 2.01219 A10 2.15049 -0.00000 0.00000 -0.00000 -0.00000 2.15049 A11 2.12049 -0.00000 0.00000 -0.00000 -0.00000 2.12048 A12 1.92582 -0.00000 0.00000 -0.00000 -0.00000 1.92582 A13 2.21596 0.00000 0.00000 0.00000 0.00000 2.21596 A14 2.14141 -0.00000 0.00000 -0.00000 -0.00000 2.14141 A15 1.95987 -0.00000 0.00000 -0.00000 -0.00000 1.95987 A16 1.87668 -0.00000 0.00000 -0.00000 -0.00000 1.87668 A17 1.91114 0.00000 0.00000 0.00000 0.00000 1.91114 A18 1.91981 0.00000 0.00000 0.00000 0.00000 1.91981 A19 1.88204 0.00000 0.00000 0.00000 0.00000 1.88204 A20 1.91428 -0.00000 0.00000 -0.00000 -0.00000 1.91428 A21 1.83799 0.00000 0.00000 0.00000 0.00000 1.83799 A22 1.94782 -0.00000 0.00000 -0.00000 -0.00000 1.94782 A23 1.95707 0.00000 0.00000 0.00000 0.00000 1.95707 A24 1.92966 0.00000 0.00000 0.00000 0.00000 1.92966 A25 1.95192 0.00000 0.00000 0.00000 0.00000 1.95192 A26 1.84173 -0.00000 0.00000 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0.00000 0.00000 -0.00000 -0.00000 2.00842 A46 1.96570 0.00000 0.00000 -0.00000 -0.00000 1.96570 A47 2.18988 -0.00000 0.00000 0.00000 0.00000 2.18988 A48 2.12643 0.00000 0.00000 0.00000 0.00000 2.12643 A49 1.94549 0.00000 0.00000 0.00000 0.00000 1.94550 A50 2.10110 -0.00000 0.00000 -0.00000 -0.00000 2.10110 A51 2.23655 -0.00000 0.00000 0.00000 0.00000 2.23655 A52 2.00004 -0.00000 0.00000 -0.00000 -0.00000 2.00004 A53 2.09296 0.00000 0.00000 -0.00000 -0.00000 2.09296 A54 2.19012 0.00000 0.00000 0.00000 0.00000 2.19012 A55 2.12416 -0.00000 0.00000 0.00000 0.00000 2.12416 A56 2.08058 -0.00000 0.00000 -0.00000 -0.00000 2.08058 A57 2.07845 0.00000 0.00000 -0.00000 -0.00000 2.07845 A58 2.10644 0.00000 0.00000 0.00000 0.00000 2.10644 A59 2.10604 0.00000 0.00000 0.00000 0.00000 2.10604 A60 2.07068 -0.00000 0.00000 -0.00000 -0.00000 2.07068 A61 2.09037 -0.00000 0.00000 0.00000 0.00000 2.09037 A62 2.10123 0.00000 0.00000 -0.00000 -0.00000 2.10123 A63 2.09158 0.00000 0.00000 0.00000 0.00000 2.09158 A64 2.09427 -0.00000 0.00000 -0.00000 -0.00000 2.09427 A65 2.09288 0.00000 0.00000 0.00000 0.00000 2.09288 A66 2.09603 0.00000 0.00000 0.00000 0.00000 2.09603 A67 2.09058 -0.00000 0.00000 0.00000 0.00000 2.09058 A68 2.09131 0.00000 0.00000 0.00000 0.00000 2.09131 A69 2.10130 0.00000 0.00000 -0.00000 -0.00000 2.10130 A70 2.10625 0.00000 0.00000 0.00000 0.00000 2.10625 A71 2.07559 0.00000 0.00000 -0.00000 -0.00000 2.07559 A72 2.10135 -0.00000 0.00000 -0.00000 -0.00000 2.10135 A73 3.14040 0.00000 0.00000 0.00000 0.00000 3.14040 A74 3.14141 0.00000 0.00000 0.00000 0.00000 3.14141 D1 -0.00442 0.00000 0.00000 0.00000 0.00000 -0.00442 D2 3.08563 0.00000 0.00000 0.00000 0.00000 3.08563 D3 -0.00207 -0.00000 0.00000 -0.00000 -0.00000 -0.00207 D4 3.13046 -0.00000 0.00000 0.00001 0.00001 3.13047 D5 -2.88179 -0.00000 0.00000 0.00000 0.00000 -2.88179 D6 -0.78736 0.00000 0.00000 0.00000 0.00000 -0.78735 D7 1.27476 -0.00000 0.00000 0.00000 0.00000 1.27476 D8 0.00288 0.00000 0.00000 0.00000 0.00000 0.00289 D9 3.13743 0.00000 0.00000 0.00000 0.00000 3.13743 D10 -0.00579 -0.00000 0.00000 -0.00000 -0.00000 -0.00579 D11 3.13507 0.00000 0.00000 0.00000 0.00000 3.13507 D12 -0.00475 -0.00000 0.00000 -0.00000 -0.00000 -0.00475 D13 -3.10413 -0.00000 0.00000 -0.00000 -0.00000 -3.10413 D14 0.00114 0.00000 0.00000 0.00000 0.00000 0.00114 D15 -3.13354 0.00000 0.00000 0.00000 0.00000 -3.13354 D16 0.00701 0.00000 0.00000 0.00000 0.00000 0.00701 D17 -3.13388 0.00000 0.00000 0.00000 0.00000 -3.13388 D18 3.10173 0.00000 0.00000 0.00000 0.00000 3.10174 D19 -0.03916 -0.00000 0.00000 -0.00000 -0.00000 -0.03916 D20 1.78405 -0.00000 0.00000 -0.00000 -0.00000 1.78405 D21 -0.33014 -0.00000 0.00000 -0.00000 -0.00000 -0.33014 D22 -2.40900 -0.00000 0.00000 -0.00000 -0.00000 -2.40900 D23 -1.30616 -0.00000 0.00000 -0.00000 -0.00000 -1.30616 D24 2.86283 -0.00000 0.00000 -0.00000 -0.00000 2.86283 D25 0.78398 0.00000 0.00000 0.00000 0.00000 0.78398 D26 0.00993 -0.00000 0.00000 -0.00000 -0.00000 0.00993 D27 -3.08225 -0.00000 0.00000 -0.00000 -0.00000 -3.08225 D28 -0.01180 0.00000 0.00000 0.00000 0.00000 -0.01179 D29 3.14092 0.00000 0.00000 -0.00000 -0.00000 3.14092 D30 1.14422 0.00000 0.00000 0.00000 0.00000 1.14422 D31 -0.96217 0.00000 0.00000 0.00000 0.00000 -0.96217 D32 -3.00899 0.00000 0.00000 0.00000 0.00000 -3.00899 D33 -3.04972 -0.00000 0.00000 0.00000 0.00000 -3.04972 D34 1.12707 -0.00000 0.00000 0.00000 0.00000 1.12707 D35 -0.91975 0.00000 0.00000 0.00000 0.00000 -0.91974 D36 -0.96278 -0.00000 0.00000 0.00000 0.00000 -0.96278 D37 -3.06918 -0.00000 0.00000 0.00000 0.00000 -3.06917 D38 1.16719 0.00000 0.00000 0.00000 0.00000 1.16720 D39 -0.05432 -0.00000 0.00000 0.00000 0.00000 -0.05432 D40 -3.13074 -0.00000 0.00000 0.00000 0.00000 -3.13074 D41 1.98528 -0.00000 0.00000 0.00000 0.00000 1.98529 D42 -1.09113 -0.00000 0.00000 0.00000 0.00000 -1.09113 D43 -2.18434 0.00000 0.00000 0.00000 0.00000 -2.18434 D44 1.02243 0.00000 0.00000 0.00000 0.00000 1.02243 D45 0.09719 -0.00000 0.00000 -0.00001 -0.00001 0.09719 D46 -3.02818 -0.00000 0.00000 -0.00000 -0.00000 -3.02818 D47 -1.96294 -0.00000 0.00000 -0.00001 -0.00001 -1.96295 D48 1.19488 -0.00000 0.00000 -0.00000 -0.00000 1.19487 D49 2.22124 -0.00000 0.00000 -0.00001 -0.00001 2.22123 D50 -0.90413 -0.00000 0.00000 -0.00000 -0.00000 -0.90413 D51 -3.10297 -0.00000 0.00000 -0.00000 -0.00000 -3.10297 D52 -0.03607 0.00000 0.00000 -0.00000 -0.00000 -0.03607 D53 -0.02470 -0.00000 0.00000 -0.00000 -0.00000 -0.02470 D54 3.04220 0.00000 0.00000 -0.00000 -0.00000 3.04220 D55 0.06360 -0.00000 0.00000 0.00000 0.00000 0.06360 D56 -3.12434 0.00000 0.00000 0.00000 0.00000 -3.12434 D57 -3.01366 -0.00000 0.00000 0.00000 0.00000 -3.01365 D58 0.08159 0.00000 0.00000 0.00000 0.00000 0.08159 D59 -3.14080 -0.00000 0.00000 -0.00000 -0.00000 -3.14080 D60 -0.06691 -0.00000 0.00000 -0.00000 -0.00000 -0.06692 D61 0.07259 -0.00000 0.00000 -0.00000 -0.00000 0.07259 D62 -3.13671 -0.00000 0.00000 -0.00000 -0.00000 -3.13671 D63 -3.10948 0.00000 0.00000 0.00000 0.00000 -3.10948 D64 0.10618 0.00000 0.00000 0.00000 0.00000 0.10618 D65 0.10067 0.00000 0.00000 0.00000 0.00000 0.10068 D66 -2.96685 0.00000 0.00000 0.00000 0.00000 -2.96685 D67 -0.04310 -0.00000 0.00000 -0.00000 -0.00000 -0.04310 D68 3.02085 -0.00000 0.00000 -0.00000 -0.00000 3.02085 D69 3.04658 0.00000 0.00000 -0.00000 -0.00000 3.04658 D70 -0.04751 -0.00000 0.00000 -0.00000 -0.00000 -0.04751 D71 0.08375 -0.00000 0.00000 0.00000 0.00000 0.08376 D72 -3.11385 -0.00000 0.00000 0.00000 0.00000 -3.11384 D73 -3.07378 -0.00000 0.00000 -0.00000 -0.00000 -3.07378 D74 0.01180 -0.00000 0.00000 0.00000 0.00000 0.01180 D75 0.00832 0.00000 0.00000 -0.00000 -0.00000 0.00832 D76 3.13808 0.00000 0.00000 0.00000 0.00000 3.13808 D77 -3.12334 0.00000 0.00000 -0.00001 -0.00001 -3.12335 D78 0.00642 -0.00000 0.00000 -0.00001 -0.00001 0.00641 D79 -3.06492 -0.00000 0.00000 -0.00008 -0.00008 -3.06500 D80 0.07618 -0.00000 0.00000 -0.00008 -0.00008 0.07610 D81 0.08909 -0.00000 0.00000 -0.00008 -0.00008 0.08901 D82 -3.05299 -0.00000 0.00000 -0.00008 -0.00008 -3.05307 D83 -3.13872 0.00000 0.00000 -0.00000 -0.00000 -3.13872 D84 0.00993 -0.00000 0.00000 -0.00001 -0.00001 0.00992 D85 0.00336 0.00000 0.00000 -0.00000 -0.00000 0.00336 D86 -3.13117 -0.00000 0.00000 -0.00001 -0.00001 -3.13118 D87 3.13903 0.00000 0.00000 0.00000 0.00000 3.13903 D88 -0.00164 -0.00000 0.00000 0.00000 0.00000 -0.00164 D89 -0.00305 0.00000 0.00000 0.00000 0.00000 -0.00304 D90 3.13947 -0.00000 0.00000 0.00000 0.00000 3.13948 D91 -0.00126 -0.00000 0.00000 0.00000 0.00000 -0.00126 D92 -3.14038 -0.00000 0.00000 -0.00000 -0.00000 -3.14038 D93 3.13341 0.00000 0.00000 0.00001 0.00001 3.13342 D94 -0.00570 0.00000 0.00000 0.00001 0.00001 -0.00570 D95 -0.00119 0.00000 0.00000 0.00000 0.00000 -0.00119 D96 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D97 3.13793 0.00000 0.00000 0.00000 0.00000 3.13794 D98 -0.00246 0.00000 0.00000 0.00000 0.00000 -0.00246 D99 0.00151 0.00000 0.00000 -0.00000 -0.00000 0.00151 D100 -3.14085 0.00000 0.00000 -0.00000 -0.00000 -3.14085 D101 -3.14129 0.00000 0.00000 0.00000 0.00000 -3.14129 D102 -0.00045 0.00000 0.00000 0.00000 0.00000 -0.00045 D103 0.00063 -0.00000 0.00000 -0.00000 -0.00000 0.00063 D104 3.14129 -0.00000 0.00000 -0.00000 -0.00000 3.14129 D105 -3.14019 -0.00000 0.00000 -0.00000 -0.00000 -3.14020 D106 0.00046 0.00000 0.00000 -0.00000 -0.00000 0.00046 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000315 0.000006 NO RMS Displacement 0.000051 0.000004 NO Predicted change in Energy=-1.047853D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.191416 5.345260 7.724057 2 9 0 -0.334195 7.412711 1.482941 3 9 0 2.978253 10.160499 4.813254 4 8 0 2.743917 5.924565 5.047907 5 1 0 1.795073 5.746322 5.011792 6 7 0 5.128406 6.101777 1.595804 7 7 0 4.904532 8.157299 2.514189 8 7 0 4.749503 7.197772 3.451377 9 7 0 1.894243 7.714410 8.751845 10 7 0 -0.119098 9.172629 15.934200 11 6 0 5.129638 7.449358 1.423545 12 6 0 4.881051 5.982176 2.884892 13 6 0 4.434567 7.540351 4.813172 14 6 0 2.941066 7.315868 5.144028 15 6 0 2.029992 8.099018 4.136310 16 6 0 1.211854 7.396909 3.246144 17 6 0 0.446067 8.101734 2.329283 18 6 0 0.411162 9.499593 2.324511 19 6 0 1.256942 10.161015 3.182826 20 6 0 2.069568 9.491086 4.050007 21 6 0 2.590798 7.835698 6.478791 22 6 0 2.218874 7.113335 7.601236 23 6 0 1.743249 5.493101 9.349812 24 6 0 1.636310 6.832742 9.730861 25 6 0 1.262153 7.312343 11.070411 26 6 0 1.073346 6.430191 12.142065 27 6 0 0.717810 6.904548 13.394144 28 6 0 0.546157 8.280425 13.593686 29 6 0 0.735452 9.171513 12.529191 30 6 0 1.090448 8.686950 11.281285 31 6 0 0.179219 8.773393 14.884749 32 1 0 5.307522 7.924308 0.468383 33 1 0 4.788328 5.063712 3.446122 34 1 0 1.203767 6.314419 3.199572 35 1 0 -0.324425 10.005332 1.700955 36 1 0 2.608458 8.912611 6.610056 37 1 0 1.569931 4.611622 9.951713 38 1 0 1.208973 5.361893 12.009925 39 1 0 0.573967 6.217318 14.220725 40 1 0 0.602490 10.236375 12.686951 41 1 0 1.239196 9.367519 10.450442 42 1 0 4.694089 8.587520 4.956084 43 1 0 5.024932 6.918781 5.491756 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.043053 0.000000 3 F 5.681409 5.441841 0.000000 4 O 2.793318 4.939468 4.248895 0.000000 5 H 2.770256 4.445607 4.574308 0.966117 0.000000 6 N 6.837669 5.618834 5.607884 4.199310 4.786067 7 N 6.512395 5.390932 3.606807 4.009126 4.660426 8 N 5.313323 5.455724 3.710766 2.862226 3.642837 9 N 2.599526 7.608806 4.761400 4.200553 4.227435 10 N 9.348458 14.559617 11.586410 11.715722 11.606146 11 C 7.263390 5.464278 4.844468 4.599202 5.186056 12 C 5.572909 5.586653 4.979718 3.041265 3.755342 13 C 4.280584 5.817888 2.997670 2.350354 3.197643 14 C 3.331940 4.913275 2.864038 1.408486 1.947887 15 C 4.525613 3.619498 2.367943 2.463523 2.521277 16 C 5.022003 2.345080 3.635029 2.785923 2.486382 17 C 6.304600 1.341587 4.101292 4.172661 3.816234 18 C 7.041512 2.370416 3.636014 5.063543 4.819101 19 C 6.684872 3.602013 2.370909 4.861804 4.808765 20 C 5.540881 4.085039 1.362486 3.764389 3.876033 21 C 2.812913 5.804569 2.885971 2.392343 2.674090 22 C 1.772548 6.636363 4.199370 2.865018 2.958640 23 C 1.692865 8.359925 6.624968 4.437779 4.345713 24 C 2.558907 8.499849 6.087498 4.897104 4.845113 25 C 3.991369 9.719978 7.085830 6.355478 6.280389 26 C 4.684650 10.796455 8.441287 7.305719 7.199261 27 C 6.062407 11.968363 9.452115 8.644370 8.530287 28 C 6.765694 12.173663 9.302997 9.132938 9.034952 29 C 6.312635 11.236421 8.095921 8.399179 8.328626 30 C 5.003289 9.983028 6.897143 7.015678 6.960627 31 C 8.190027 13.480486 10.544841 10.557318 10.452245 32 H 8.307010 5.755000 5.413312 5.616324 6.141946 33 H 5.012379 5.967589 5.578768 2.736128 3.446282 34 H 4.731351 2.553115 4.532670 2.437292 1.989100 35 H 8.020193 2.601789 4.540724 6.104873 5.795954 36 H 3.760441 6.098870 2.218664 3.374474 3.638877 37 H 2.426297 9.120959 7.692669 5.210506 5.073564 38 H 4.397060 10.835341 8.828875 7.151387 7.033147 39 H 6.751542 12.825945 10.479970 9.430534 9.301472 40 H 7.146888 11.592252 8.224665 9.029530 8.971672 41 H 4.951612 9.311976 5.952396 6.580691 6.557513 42 H 4.943410 6.223065 2.332114 3.301959 4.059533 43 H 3.935473 6.710798 3.893327 2.527547 3.469441 6 7 8 9 10 6 N 0.000000 7 N 2.262459 0.000000 8 N 2.188132 1.350203 0.000000 9 N 8.016815 6.940198 6.042714 0.000000 10 N 15.574210 14.365390 13.543419 7.600405 0.000000 11 C 1.358547 1.319605 2.078437 8.015112 15.526686 12 C 1.318043 2.206611 1.347547 6.807554 14.334047 13 C 3.591985 2.426276 1.439107 4.690063 12.127550 14 C 4.341470 3.388106 2.479810 3.777700 11.368376 15 C 4.476975 3.301159 2.945694 4.633521 12.039993 16 C 4.443013 3.840550 3.549188 5.556907 12.880659 17 C 5.144134 4.462644 4.538260 6.595191 13.658697 18 C 5.859058 4.693411 5.038791 6.833523 13.623939 19 C 5.829604 4.215076 4.588127 6.116045 12.863434 20 C 5.183340 3.489233 3.577666 5.029374 12.088247 21 C 5.769705 4.601615 3.772558 2.380478 9.926514 22 C 6.749358 5.846423 4.861331 1.338125 8.896353 23 C 8.482595 7.988580 6.836301 2.305337 7.769261 24 C 8.883028 8.032190 7.018343 1.342512 6.858421 25 C 10.304443 9.337548 8.380000 2.436584 5.387482 26 C 11.303760 10.505089 9.467384 3.717079 4.829407 27 C 12.621356 11.724822 10.733086 4.857037 3.506635 28 C 13.026614 11.906546 11.032075 5.057779 2.591640 29 C 12.176217 10.895418 10.120028 4.211209 3.510604 30 C 10.807255 9.575476 8.770051 2.826656 4.832028 31 C 14.430109 13.256656 12.413383 6.455638 1.161778 32 H 2.150530 2.098097 3.120496 8.961601 16.437701 33 H 2.148700 3.233000 2.134420 6.599441 14.032751 34 H 4.245007 4.190659 3.662781 5.767536 13.118310 35 H 6.706874 5.605227 6.057319 7.738596 14.259061 36 H 6.276435 4.755899 4.183539 2.555983 9.718376 37 H 9.203506 8.888653 7.684544 3.342477 7.710107 38 H 11.151829 10.566005 9.442168 4.076642 5.628980 39 H 13.421807 12.631718 11.592034 5.821774 3.485714 40 H 12.672504 11.239004 10.570083 4.849123 3.492401 41 H 10.207626 8.825159 8.125082 2.459082 5.652835 42 H 4.202264 2.488418 2.049051 4.796798 12.001173 43 H 3.982040 3.227124 2.077701 4.589382 11.856876 11 12 13 14 15 11 C 0.000000 12 C 2.085654 0.000000 13 C 3.461354 2.519031 0.000000 14 C 4.318525 3.262816 1.546093 0.000000 15 C 4.170007 3.765050 2.559733 1.568080 0.000000 16 C 4.321302 3.949048 3.586368 2.568795 1.398107 17 C 4.814748 4.946748 4.732123 3.842577 2.402951 18 C 5.222951 5.715432 5.120533 4.372499 2.804432 19 C 5.044396 5.539461 4.429809 3.844145 2.399702 20 C 4.520064 4.644822 3.159274 2.586109 1.395302 21 C 5.670139 4.647247 2.502199 1.474620 2.423027 22 C 6.837347 5.532685 3.586773 2.569134 3.607348 23 C 8.838568 7.202790 5.658227 4.737707 5.835549 24 C 9.032998 7.623588 5.702159 4.793207 5.749560 25 C 10.394144 9.048120 7.019205 6.159608 7.020697 26 C 11.505602 10.019710 8.138977 7.296939 8.233606 27 C 12.769349 11.341416 9.372919 8.554324 9.426350 28 C 13.031166 11.779283 9.631452 8.835308 9.574791 29 C 12.066899 10.971342 8.710976 7.927722 8.559587 30 C 10.724818 9.601244 7.371181 6.555195 7.230427 31 C 14.403601 13.186913 11.002957 10.229068 10.927447 32 H 1.081460 3.129421 4.448220 5.275602 4.922034 33 H 3.146207 1.080349 2.850914 3.371568 4.159069 34 H 4.455875 3.705648 3.813749 2.793209 2.178283 35 H 6.029657 6.684645 6.197583 5.454485 3.886936 36 H 5.949567 5.256326 2.906297 2.193046 2.667578 37 H 9.667156 7.923502 6.571773 5.683906 6.796506 38 H 11.480443 9.855715 8.181894 7.345659 8.376141 39 H 13.639644 12.128783 10.254595 9.444385 10.361285 40 H 12.454993 11.510197 9.162410 8.419857 8.928579 41 H 10.014976 9.053242 6.732589 5.938321 6.488660 42 H 3.736836 3.333557 1.088274 2.173824 2.829854 43 H 4.104000 2.773746 1.093324 2.149672 3.492830 16 17 18 19 20 16 C 0.000000 17 C 1.387027 0.000000 18 C 2.431419 1.398303 0.000000 19 C 2.765199 2.372065 1.374601 0.000000 20 C 2.401551 2.743528 2.393266 1.364247 0.000000 21 C 3.541755 4.678575 4.977691 4.248489 2.985126 22 C 4.478987 5.649183 6.066785 5.453074 4.276355 23 C 6.415733 7.601018 8.196420 7.749686 6.646676 24 C 6.523036 7.603313 7.966624 7.355140 6.287019 25 C 7.824885 8.814559 9.055330 8.386236 7.394924 26 C 8.949365 9.973877 10.307477 9.706736 8.708785 27 C 10.171942 11.132756 11.373876 10.731554 9.789296 28 C 10.406506 11.266265 11.335735 10.603199 9.740035 29 C 9.463147 10.259936 10.215101 9.413055 8.589444 30 C 8.138946 8.994223 9.019181 8.233203 7.341437 31 C 11.765126 12.576250 12.583352 11.833089 11.021803 32 H 4.976807 5.208472 5.468188 5.364537 5.076138 33 H 4.274923 5.415916 6.332033 6.206651 5.230485 34 H 1.083521 2.127441 3.396953 3.847000 3.400597 35 H 3.398770 2.147589 1.088890 2.172764 3.393184 36 H 3.945093 4.863998 4.851655 3.889860 2.679344 37 H 7.269848 8.458451 9.132865 8.758513 7.673913 38 H 8.996953 10.089776 10.562401 10.047465 9.008393 39 H 11.056209 12.040506 12.341788 11.741142 10.788785 40 H 9.877385 10.576505 10.390362 9.526929 8.792302 41 H 7.469000 8.257390 8.169078 7.310827 6.455257 42 H 4.058006 5.018144 5.108867 4.175441 2.919849 43 H 4.450949 5.689167 6.162703 5.480966 4.174874 21 22 23 24 25 21 C 0.000000 22 C 1.385647 0.000000 23 C 3.801166 2.430822 0.000000 24 C 3.534533 2.225627 1.396879 0.000000 25 C 4.808552 3.604177 2.549815 1.471191 0.000000 26 C 6.029161 4.732658 3.020527 2.508562 1.400816 27 C 7.224765 5.987869 4.404580 3.777359 2.421228 28 C 7.416203 6.330051 5.216576 4.266806 2.795845 29 C 6.467925 5.542687 4.965362 3.756600 2.421150 30 C 5.102904 4.158410 3.789117 2.477876 1.401248 31 C 8.795176 7.743743 6.621332 5.696649 4.225706 32 H 6.596472 7.815051 9.873936 10.023114 11.364088 33 H 4.659412 5.297925 6.656608 7.250008 8.695977 34 H 3.871875 4.587303 6.228247 6.566085 7.934063 35 H 6.002796 7.045945 9.118143 8.853768 9.877050 36 H 1.085026 2.090839 4.466307 3.874319 4.926272 37 H 4.847476 3.493485 1.081355 2.233060 2.939406 38 H 6.214708 4.850153 2.716407 2.745933 2.165588 39 H 8.162371 6.879404 5.061373 4.654697 3.405461 40 H 6.946789 6.183088 5.910709 4.625146 3.405631 41 H 4.466241 3.762857 4.059134 2.664694 2.146774 42 H 2.703277 3.911105 6.130884 5.935298 7.126658 43 H 2.782083 3.515924 5.261807 5.427723 6.740533 26 27 28 29 30 26 C 0.000000 27 C 1.385324 0.000000 28 C 2.410083 1.400829 0.000000 29 C 2.789065 2.426435 1.401078 0.000000 30 C 2.415408 2.789263 2.410127 1.384952 0.000000 31 C 3.716501 2.450422 1.429862 2.452865 3.717898 32 H 12.507417 13.754296 13.966782 12.958489 11.631173 33 H 9.554464 10.905087 11.459332 10.761132 9.391057 34 H 8.944193 10.223194 10.598831 9.768525 8.423528 35 H 11.124396 12.142150 12.048662 10.911888 9.773573 36 H 6.254766 7.323300 7.309161 6.213803 4.916875 37 H 2.889884 4.223026 5.269933 5.303994 4.313464 38 H 1.084950 2.130044 3.386068 3.873895 3.406019 39 H 2.148377 1.084533 2.156470 3.408025 3.873776 40 H 3.873712 3.408004 2.156636 1.084665 2.148189 41 H 3.393670 3.873429 3.397361 2.147877 1.084252 42 H 8.330797 9.478610 9.586857 8.565268 7.280405 43 H 7.751153 8.999958 9.357071 8.544000 7.219781 31 32 33 34 35 31 C 0.000000 32 H 15.324884 0.000000 33 H 12.878191 4.161671 0.000000 34 H 11.984974 5.185745 3.804489 0.000000 35 H 13.250803 6.129333 7.321575 4.266622 0.000000 36 H 8.625029 6.780991 5.438412 4.511668 5.821951 37 H 6.602217 10.718070 7.272219 6.973162 10.037714 38 H 4.578574 12.512844 9.286517 8.861695 11.409983 39 H 2.670257 14.644019 11.626853 11.039560 13.111095 40 H 2.673909 13.295728 11.387300 10.283658 11.027451 41 H 4.597784 10.875460 8.954305 7.867514 8.910962 42 H 10.908575 4.577730 3.834852 4.520472 6.147482 43 H 10.730743 5.130811 2.771620 4.496739 7.246558 36 37 38 39 40 36 H 0.000000 37 H 5.544701 0.000000 38 H 6.612468 2.220233 0.000000 39 H 8.326226 4.668476 2.454103 0.000000 40 H 6.534900 6.328927 4.958504 4.301871 0.000000 41 H 4.102485 4.793399 4.298598 4.957957 2.482394 42 H 2.681635 7.108055 8.503375 10.412821 8.900911 43 H 3.326455 6.095181 7.711807 9.823342 9.073878 41 42 43 41 H 0.000000 42 H 6.537022 0.000000 43 H 6.701991 1.783562 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): 0.3177097 0.0584339 0.0553672 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 2805.3616990636 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 : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.92D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-102033.chk" B after Tr= 0.000070 -0.000041 0.000023 Rot= 1.000000 0.000001 -0.000000 -0.000003 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36834048. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 1139. Iteration 1 A*A^-1 deviation from orthogonality is 3.04D-15 for 1270 287. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 748. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 2439 2011. Error on total polarization charges = 0.00580 SCF Done: E(RPBE1PBE) = -1753.08832305 A.U. after 5 cycles NFock= 5 Conv=0.82D-08 -V/T= 2.0069 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 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 0.000000412 -0.000000004 -0.000000009 2 9 -0.000000709 -0.000000399 0.000000360 3 9 -0.000000645 0.000000104 -0.000000143 4 8 -0.000000034 0.000000036 -0.000000060 5 1 0.000000047 -0.000000058 0.000000084 6 7 -0.000000596 0.000000352 -0.000000373 7 7 -0.000000614 0.000000329 -0.000000391 8 7 -0.000000513 0.000000316 -0.000000299 9 7 0.000000226 -0.000000040 0.000000055 10 7 0.000001000 -0.000000225 0.000000306 11 6 -0.000000715 0.000000384 -0.000000432 12 6 -0.000000195 0.000000338 -0.000000378 13 6 -0.000000280 0.000000298 -0.000000314 14 6 -0.000000193 0.000000078 -0.000000058 15 6 -0.000000466 0.000000061 -0.000000009 16 6 -0.000000515 -0.000000174 0.000000111 17 6 -0.000000715 -0.000000322 0.000000206 18 6 -0.000000895 -0.000000328 0.000000209 19 6 -0.000000820 -0.000000168 0.000000135 20 6 -0.000000726 -0.000000077 -0.000000021 21 6 -0.000000096 0.000000006 -0.000000039 22 6 0.000000197 0.000000070 -0.000000044 23 6 0.000000645 -0.000000025 0.000000127 24 6 0.000000446 -0.000000035 0.000000052 25 6 0.000000626 -0.000000098 0.000000139 26 6 0.000000885 -0.000000090 0.000000155 27 6 0.000001016 -0.000000149 0.000000213 28 6 0.000000812 -0.000000156 0.000000209 29 6 0.000000516 -0.000000137 0.000000146 30 6 0.000000433 -0.000000109 0.000000142 31 6 0.000000925 -0.000000191 0.000000266 32 1 -0.000000931 0.000000380 -0.000000435 33 1 -0.000000114 0.000000347 -0.000000330 34 1 -0.000000320 -0.000000170 0.000000144 35 1 -0.000001061 -0.000000414 0.000000306 36 1 -0.000000219 0.000000061 -0.000000092 37 1 0.000000849 -0.000000056 0.000000118 38 1 0.000001033 -0.000000074 0.000000162 39 1 0.000001205 -0.000000140 0.000000240 40 1 0.000000399 -0.000000165 0.000000187 41 1 0.000000212 -0.000000096 0.000000100 42 1 -0.000000403 0.000000341 -0.000000356 43 1 -0.000000112 0.000000395 -0.000000390 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001205 RMS 0.000000412 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000111 RMS 0.000000026 Search for a local minimum. Step number 45 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 45 DE= -8.19D-12 DEPred=-1.05D-11 R= 7.81D-01 Trust test= 7.81D-01 RLast= 1.62D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 -1 ITU= 1 0 -1 1 0 Eigenvalues --- 0.00082 0.00324 0.00418 0.00477 0.00860 Eigenvalues --- 0.01228 0.01501 0.01541 0.01708 0.01796 Eigenvalues --- 0.01829 0.01892 0.01948 0.02032 0.02071 Eigenvalues --- 0.02075 0.02092 0.02138 0.02142 0.02162 Eigenvalues --- 0.02179 0.02184 0.02210 0.02216 0.02241 Eigenvalues --- 0.02298 0.02307 0.02379 0.02488 0.02516 Eigenvalues --- 0.02543 0.03441 0.04043 0.04751 0.04871 Eigenvalues --- 0.05516 0.06193 0.06448 0.07225 0.07402 Eigenvalues --- 0.07905 0.08252 0.09463 0.12570 0.12806 Eigenvalues --- 0.15471 0.15664 0.15798 0.15931 0.15973 Eigenvalues --- 0.15990 0.16003 0.16007 0.16020 0.16095 Eigenvalues --- 0.16262 0.16493 0.19110 0.20867 0.22036 Eigenvalues --- 0.22533 0.22930 0.23253 0.23371 0.23666 Eigenvalues --- 0.23888 0.24376 0.24399 0.24859 0.24935 Eigenvalues --- 0.25068 0.25120 0.25268 0.25861 0.26046 Eigenvalues --- 0.27313 0.28392 0.32187 0.33518 0.34208 Eigenvalues --- 0.34363 0.34716 0.34955 0.35237 0.35319 Eigenvalues --- 0.35362 0.35379 0.35458 0.35549 0.35753 Eigenvalues --- 0.35839 0.35941 0.36435 0.36732 0.39356 Eigenvalues --- 0.40349 0.40659 0.41016 0.41872 0.42480 Eigenvalues --- 0.43293 0.43851 0.44677 0.45517 0.45851 Eigenvalues --- 0.46260 0.46635 0.46803 0.47210 0.48981 Eigenvalues --- 0.49324 0.50926 0.51683 0.52405 0.52490 Eigenvalues --- 0.52956 0.54345 0.54519 0.55987 0.56946 Eigenvalues --- 0.60325 0.66251 1.26770 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 45 44 43 42 41 40 39 38 37 36 RFO step: Lambda=-1.90384468D-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. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.39431 0.60569 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003116 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 3.34963 0.00000 0.00000 0.00000 0.00000 3.34963 R2 3.19905 0.00000 0.00000 0.00000 0.00000 3.19905 R3 2.53523 -0.00000 -0.00000 -0.00000 -0.00000 2.53523 R4 2.57473 0.00000 0.00000 -0.00000 0.00000 2.57473 R5 1.82570 -0.00000 0.00000 -0.00000 -0.00000 1.82570 R6 2.66165 0.00000 -0.00000 0.00000 0.00000 2.66165 R7 2.56728 0.00000 -0.00000 0.00000 0.00000 2.56728 R8 2.49074 -0.00000 -0.00000 -0.00000 -0.00000 2.49074 R9 2.55151 0.00000 -0.00000 0.00000 0.00000 2.55151 R10 2.49369 0.00000 0.00000 -0.00000 -0.00000 2.49369 R11 2.54650 0.00000 0.00000 0.00000 0.00000 2.54650 R12 2.71952 0.00000 -0.00000 0.00000 -0.00000 2.71952 R13 2.52869 0.00000 0.00000 -0.00000 0.00000 2.52869 R14 2.53698 0.00000 -0.00000 0.00000 -0.00000 2.53698 R15 2.19544 0.00000 -0.00000 0.00000 0.00000 2.19544 R16 2.04366 0.00000 0.00000 -0.00000 -0.00000 2.04366 R17 2.04156 -0.00000 -0.00000 0.00000 -0.00000 2.04156 R18 2.92169 0.00000 0.00000 -0.00000 0.00000 2.92169 R19 2.05654 0.00000 0.00000 -0.00000 -0.00000 2.05654 R20 2.06608 -0.00000 -0.00000 -0.00000 -0.00000 2.06608 R21 2.96324 0.00000 0.00000 -0.00000 0.00000 2.96324 R22 2.78663 -0.00000 0.00000 -0.00000 -0.00000 2.78663 R23 2.64204 0.00000 -0.00000 0.00000 0.00000 2.64204 R24 2.63674 -0.00000 -0.00000 0.00000 -0.00000 2.63674 R25 2.62110 -0.00000 0.00000 -0.00000 -0.00000 2.62110 R26 2.04756 -0.00000 -0.00000 -0.00000 -0.00000 2.04756 R27 2.64241 -0.00000 -0.00000 0.00000 -0.00000 2.64241 R28 2.59762 0.00000 0.00000 0.00000 0.00000 2.59762 R29 2.05770 0.00000 -0.00000 0.00000 -0.00000 2.05770 R30 2.57805 -0.00000 0.00000 -0.00000 -0.00000 2.57805 R31 2.61849 -0.00000 -0.00000 0.00000 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-0.00570 D95 -0.00119 -0.00000 -0.00000 -0.00000 -0.00000 -0.00119 D96 -3.14159 -0.00000 -0.00000 -0.00000 -0.00000 -3.14159 D97 3.13794 -0.00000 -0.00000 0.00000 -0.00000 3.13794 D98 -0.00246 -0.00000 -0.00000 -0.00000 -0.00000 -0.00246 D99 0.00151 -0.00000 0.00000 -0.00000 0.00000 0.00151 D100 -3.14085 -0.00000 0.00000 -0.00000 0.00000 -3.14085 D101 -3.14129 -0.00000 -0.00000 -0.00000 -0.00000 -3.14129 D102 -0.00045 -0.00000 -0.00000 0.00000 -0.00000 -0.00045 D103 0.00063 0.00000 0.00000 0.00000 0.00000 0.00063 D104 3.14129 0.00000 0.00000 -0.00000 0.00000 3.14129 D105 -3.14020 0.00000 0.00000 0.00000 0.00000 -3.14020 D106 0.00046 -0.00000 0.00000 -0.00000 0.00000 0.00046 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000193 0.000006 NO RMS Displacement 0.000031 0.000004 NO Predicted change in Energy=-1.552620D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.191403 5.345260 7.724054 2 9 0 -0.334191 7.412738 1.482933 3 9 0 2.978269 10.160498 4.813257 4 8 0 2.743903 5.924565 5.047905 5 1 0 1.795057 5.746329 5.011790 6 7 0 5.128401 6.101762 1.595808 7 7 0 4.904538 8.157286 2.514192 8 7 0 4.749501 7.197760 3.451380 9 7 0 1.894240 7.714411 8.751845 10 7 0 -0.119097 9.172624 15.934202 11 6 0 5.129642 7.449343 1.423549 12 6 0 4.881043 5.982163 2.884895 13 6 0 4.434565 7.540340 4.813174 14 6 0 2.941061 7.315867 5.144027 15 6 0 2.029995 8.099025 4.136308 16 6 0 1.211853 7.396922 3.246140 17 6 0 0.446073 8.101754 2.329278 18 6 0 0.411178 9.499614 2.324507 19 6 0 1.256961 10.161028 3.182825 20 6 0 2.069580 9.491092 4.050007 21 6 0 2.590795 7.835698 6.478790 22 6 0 2.218868 7.113335 7.601234 23 6 0 1.743240 5.493102 9.349811 24 6 0 1.636307 6.832743 9.730860 25 6 0 1.262153 7.312343 11.070411 26 6 0 1.073401 6.430194 12.142078 27 6 0 0.717866 6.904550 13.394158 28 6 0 0.546157 8.280423 13.593687 29 6 0 0.735398 9.171507 12.529180 30 6 0 1.090395 8.686945 11.281273 31 6 0 0.179220 8.773389 14.884751 32 1 0 5.307531 7.924292 0.468387 33 1 0 4.788313 5.063699 3.446125 34 1 0 1.203759 6.314433 3.199567 35 1 0 -0.324403 10.005358 1.700949 36 1 0 2.608460 8.912610 6.610056 37 1 0 1.569916 4.611623 9.951710 38 1 0 1.209075 5.361901 12.009948 39 1 0 0.574066 6.217323 14.220749 40 1 0 0.602395 10.236365 12.686931 41 1 0 1.239101 9.367512 10.450420 42 1 0 4.694093 8.587507 4.956087 43 1 0 5.024924 6.918765 5.491759 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.043059 0.000000 3 F 5.681409 5.441841 0.000000 4 O 2.793318 4.939468 4.248895 0.000000 5 H 2.770257 4.445610 4.574308 0.966117 0.000000 6 N 6.837665 5.618836 5.607886 4.199310 4.786068 7 N 6.512392 5.390931 3.606810 4.009125 4.660427 8 N 5.313319 5.455724 3.710767 2.862226 3.642838 9 N 2.599526 7.608810 4.761400 4.200553 4.227434 10 N 9.348457 14.559623 11.586414 11.715721 11.606144 11 C 7.263386 5.464278 4.844470 4.599201 5.186057 12 C 5.572905 5.586655 4.979720 3.041265 3.755344 13 C 4.280581 5.817888 2.997670 2.350353 3.197643 14 C 3.331939 4.913275 2.864038 1.408486 1.947887 15 C 4.525615 3.619498 2.367943 2.463523 2.521278 16 C 5.022007 2.345080 3.635029 2.785923 2.486384 17 C 6.304605 1.341587 4.101292 4.172662 3.816236 18 C 7.041517 2.370416 3.636014 5.063543 4.819103 19 C 6.684876 3.602013 2.370909 4.861804 4.808766 20 C 5.540883 4.085039 1.362486 3.764389 3.876034 21 C 2.812913 5.804569 2.885971 2.392343 2.674089 22 C 1.772549 6.636366 4.199370 2.865018 2.958639 23 C 1.692865 8.359933 6.624968 4.437779 4.345714 24 C 2.558907 8.499856 6.087498 4.897104 4.845113 25 C 3.991369 9.719986 7.085832 6.355477 6.280388 26 C 4.684650 10.796484 8.441285 7.305719 7.199268 27 C 6.062406 11.968389 9.452114 8.644370 8.530293 28 C 6.765693 12.173670 9.302999 9.132937 9.034951 29 C 6.312634 11.236407 8.095927 8.399178 8.328617 30 C 5.003288 9.983011 6.897149 7.015677 6.960618 31 C 8.190026 13.480493 10.544844 10.557317 10.452243 32 H 8.307007 5.755000 5.413315 5.616322 6.141947 33 H 5.012374 5.967593 5.578770 2.736129 3.446284 34 H 4.731355 2.553115 4.532670 2.437292 1.989102 35 H 8.020199 2.601789 4.540724 6.104874 5.795956 36 H 3.760441 6.098869 2.218664 3.374474 3.638875 37 H 2.426298 9.120968 7.692670 5.210506 5.073565 38 H 4.397059 10.835388 8.828869 7.151387 7.033162 39 H 6.751542 12.825985 10.479967 9.430534 9.301483 40 H 7.146887 11.592222 8.224674 9.029529 8.971658 41 H 4.951612 9.311939 5.952406 6.580690 6.557496 42 H 4.943407 6.223064 2.332114 3.301959 4.059533 43 H 3.935467 6.710798 3.893327 2.527547 3.469440 6 7 8 9 10 6 N 0.000000 7 N 2.262459 0.000000 8 N 2.188132 1.350203 0.000000 9 N 8.016814 6.940198 6.042712 0.000000 10 N 15.574209 14.365392 13.543418 7.600406 0.000000 11 C 1.358547 1.319605 2.078437 8.015111 15.526687 12 C 1.318043 2.206611 1.347547 6.807553 14.334045 13 C 3.591985 2.426276 1.439107 4.690062 12.127549 14 C 4.341471 3.388105 2.479810 3.777701 11.368377 15 C 4.476977 3.301160 2.945695 4.633523 12.039996 16 C 4.443015 3.840550 3.549189 5.556910 12.880663 17 C 5.144136 4.462644 4.538261 6.595195 13.658702 18 C 5.859060 4.693411 5.038791 6.833527 13.623946 19 C 5.829606 4.215077 4.588128 6.116049 12.863441 20 C 5.183342 3.489234 3.577667 5.029376 12.088251 21 C 5.769705 4.601616 3.772558 2.380478 9.926515 22 C 6.749356 5.846423 4.861329 1.338126 8.896353 23 C 8.482591 7.988577 6.836296 2.305337 7.769260 24 C 8.883025 8.032188 7.018339 1.342512 6.858421 25 C 10.304440 9.337547 8.379998 2.436584 5.387482 26 C 11.303748 10.505077 9.467370 3.717078 4.829407 27 C 12.621345 11.724812 10.733074 4.857036 3.506635 28 C 13.026612 11.906547 11.032074 5.057779 2.591640 29 C 12.176224 10.895428 10.120037 4.211211 3.510604 30 C 10.807262 9.575487 8.770061 2.826659 4.832028 31 C 14.430107 13.256657 12.413382 6.455638 1.161778 32 H 2.150530 2.098097 3.120496 8.961600 16.437702 33 H 2.148700 3.233000 2.134420 6.599439 14.032748 34 H 4.245008 4.190658 3.662781 5.767538 13.118313 35 H 6.706876 5.605227 6.057319 7.738602 14.259070 36 H 6.276437 4.755901 4.183540 2.555983 9.718378 37 H 9.203502 8.888650 7.684540 3.342477 7.710104 38 H 11.151808 10.565983 9.442143 4.076639 5.628980 39 H 13.421791 12.631703 11.592015 5.821773 3.485713 40 H 12.672517 11.239022 10.570100 4.849125 3.492401 41 H 10.207641 8.825179 8.125102 2.459086 5.652836 42 H 4.202264 2.488418 2.049051 4.796796 12.001174 43 H 3.982039 3.227124 2.077701 4.589378 11.856873 11 12 13 14 15 11 C 0.000000 12 C 2.085654 0.000000 13 C 3.461354 2.519031 0.000000 14 C 4.318525 3.262817 1.546093 0.000000 15 C 4.170008 3.765052 2.559733 1.568080 0.000000 16 C 4.321302 3.949050 3.586368 2.568795 1.398107 17 C 4.814748 4.946750 4.732123 3.842577 2.402951 18 C 5.222952 5.715434 5.120532 4.372499 2.804432 19 C 5.044397 5.539463 4.429809 3.844145 2.399702 20 C 4.520066 4.644825 3.159274 2.586109 1.395302 21 C 5.670140 4.647248 2.502199 1.474620 2.423027 22 C 6.837347 5.532683 3.586771 2.569134 3.607349 23 C 8.838565 7.202785 5.658223 4.737707 5.835552 24 C 9.032996 7.623584 5.702156 4.793207 5.749563 25 C 10.394142 9.048116 7.019202 6.159608 7.020700 26 C 11.505591 10.019696 8.138961 7.296937 8.233615 27 C 12.769340 11.341404 9.372906 8.554323 9.426358 28 C 13.031166 11.779280 9.631451 8.835309 9.574794 29 C 12.066908 10.971349 8.710986 7.927725 8.559584 30 C 10.724827 9.601251 7.371193 6.555198 7.230424 31 C 14.403602 13.186911 11.002956 10.229068 10.927450 32 H 1.081460 3.129421 4.448221 5.275602 4.922034 33 H 3.146207 1.080349 2.850914 3.371568 4.159072 34 H 4.455875 3.705650 3.813749 2.793209 2.178283 35 H 6.029657 6.684647 6.197583 5.454485 3.886936 36 H 5.949569 5.256327 2.906298 2.193046 2.667578 37 H 9.667153 7.923498 6.571769 5.683907 6.796510 38 H 11.480423 9.855691 8.181866 7.345653 8.376154 39 H 13.639629 12.128764 10.254574 9.444382 10.361297 40 H 12.455008 11.510211 9.162430 8.419861 8.928573 41 H 10.014993 9.053258 6.732613 5.938326 6.488650 42 H 3.736836 3.333557 1.088274 2.173824 2.829854 43 H 4.104000 2.773745 1.093324 2.149672 3.492830 16 17 18 19 20 16 C 0.000000 17 C 1.387027 0.000000 18 C 2.431419 1.398303 0.000000 19 C 2.765199 2.372065 1.374601 0.000000 20 C 2.401551 2.743528 2.393265 1.364247 0.000000 21 C 3.541756 4.678576 4.977691 4.248489 2.985127 22 C 4.478990 5.649186 6.066788 5.453076 4.276357 23 C 6.415739 7.601026 8.196427 7.749692 6.646679 24 C 6.523041 7.603320 7.966631 7.355145 6.287021 25 C 7.824890 8.814565 9.055338 8.386242 7.394928 26 C 8.949383 9.973901 10.307501 9.706752 8.708793 27 C 10.171958 11.132778 11.373899 10.731570 9.789304 28 C 10.406510 11.266271 11.335743 10.603206 9.740039 29 C 9.463139 10.259926 10.215092 9.413051 8.589444 30 C 8.138937 8.994211 9.019170 8.233197 7.341435 31 C 11.765129 12.576256 12.583359 11.833096 11.021807 32 H 4.976807 5.208472 5.468188 5.364539 5.076139 33 H 4.274926 5.415919 6.332036 6.206653 5.230487 34 H 1.083521 2.127441 3.396953 3.847000 3.400597 35 H 3.398770 2.147589 1.088890 2.172764 3.393184 36 H 3.945092 4.863997 4.851654 3.889860 2.679344 37 H 7.269854 8.458458 9.132872 8.758519 7.673916 38 H 8.996980 10.089813 10.562436 10.047488 9.008404 39 H 11.056232 12.040538 12.341820 11.741164 10.788796 40 H 9.877369 10.576482 10.390341 9.526918 8.792298 41 H 7.468977 8.257360 8.169049 7.310809 6.455250 42 H 4.058006 5.018143 5.108866 4.175441 2.919849 43 H 4.450949 5.689167 6.162703 5.480966 4.174874 21 22 23 24 25 21 C 0.000000 22 C 1.385647 0.000000 23 C 3.801166 2.430822 0.000000 24 C 3.534533 2.225627 1.396879 0.000000 25 C 4.808552 3.604177 2.549814 1.471191 0.000000 26 C 6.029158 4.732656 3.020527 2.508561 1.400816 27 C 7.224763 5.987868 4.404580 3.777359 2.421227 28 C 7.416204 6.330051 5.216575 4.266806 2.795845 29 C 6.467928 5.542689 4.965360 3.756600 2.421149 30 C 5.102908 4.158412 3.789115 2.477876 1.401248 31 C 8.795177 7.743743 6.621330 5.696648 4.225706 32 H 6.596473 7.815050 9.873933 10.023112 11.364087 33 H 4.659412 5.297923 6.656603 7.250004 8.695973 34 H 3.871875 4.587304 6.228252 6.566089 7.934067 35 H 6.002797 7.045948 9.118152 8.853776 9.877059 36 H 1.085026 2.090839 4.466307 3.874319 4.926273 37 H 4.847476 3.493485 1.081355 2.233059 2.939404 38 H 6.214702 4.850150 2.716408 2.745932 2.165588 39 H 8.162368 6.879403 5.061374 4.654696 3.405461 40 H 6.946794 6.183091 5.910706 4.625146 3.405631 41 H 4.466248 3.762860 4.059132 2.664694 2.146774 42 H 2.703277 3.911104 6.130880 5.935294 7.126656 43 H 2.782082 3.515920 5.261799 5.427716 6.740527 26 27 28 29 30 26 C 0.000000 27 C 1.385324 0.000000 28 C 2.410083 1.400829 0.000000 29 C 2.789065 2.426435 1.401078 0.000000 30 C 2.415408 2.789263 2.410127 1.384952 0.000000 31 C 3.716501 2.450422 1.429862 2.452865 3.717898 32 H 12.507408 13.754288 13.966782 12.958498 11.631182 33 H 9.554448 10.905073 11.459328 10.761138 9.391063 34 H 8.944210 10.223209 10.598834 9.768515 8.423517 35 H 11.124425 12.142177 12.048672 10.911877 9.773560 36 H 6.254763 7.323297 7.309162 6.213808 4.916881 37 H 2.889886 4.223026 5.269930 5.303989 4.313459 38 H 1.084950 2.130044 3.386068 3.873895 3.406019 39 H 2.148377 1.084533 2.156470 3.408025 3.873776 40 H 3.873712 3.408005 2.156636 1.084665 2.148189 41 H 3.393670 3.873430 3.397361 2.147877 1.084252 42 H 8.330779 9.478595 9.586856 8.565282 7.280420 43 H 7.751128 8.999936 9.357067 8.544013 7.219796 31 32 33 34 35 31 C 0.000000 32 H 15.324885 0.000000 33 H 12.878187 4.161671 0.000000 34 H 11.984977 5.185744 3.804492 0.000000 35 H 13.250812 6.129333 7.321578 4.266622 0.000000 36 H 8.625031 6.780992 5.438413 4.511667 5.821951 37 H 6.602213 10.718067 7.272214 6.973168 10.037723 38 H 4.578574 12.512826 9.286492 8.861724 11.410026 39 H 2.670257 14.644006 11.626833 11.039583 13.111134 40 H 2.673909 13.295744 11.387312 10.283640 11.027425 41 H 4.597785 10.875476 8.954320 7.867490 8.910928 42 H 10.908575 4.577730 3.834852 4.520472 6.147482 43 H 10.730740 5.130811 2.771619 4.496739 7.246557 36 37 38 39 40 36 H 0.000000 37 H 5.544702 0.000000 38 H 6.612461 2.220240 0.000000 39 H 8.326222 4.668477 2.454104 0.000000 40 H 6.534908 6.328922 4.958504 4.301871 0.000000 41 H 4.102496 4.793394 4.298598 4.957957 2.482394 42 H 2.681637 7.108051 8.503343 10.412798 8.900937 43 H 3.326455 6.095174 7.711764 9.823310 9.073904 41 42 43 41 H 0.000000 42 H 6.537054 0.000000 43 H 6.702024 1.783562 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): 0.3177097 0.0584339 0.0553671 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 2805.3615470657 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 : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.92D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-102033.chk" B after Tr= -0.000043 0.000025 -0.000014 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= 36834048. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 369. Iteration 1 A*A^-1 deviation from orthogonality is 2.25D-15 for 2296 2118. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 369. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3317 225. Error on total polarization charges = 0.00580 SCF Done: E(RPBE1PBE) = -1753.08832305 A.U. after 5 cycles NFock= 5 Conv=0.97D-08 -V/T= 2.0069 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 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 0.000000427 0.000000012 0.000000038 2 9 -0.000000714 -0.000000416 0.000000348 3 9 -0.000000612 0.000000129 -0.000000106 4 8 -0.000000007 0.000000079 -0.000000057 5 1 -0.000000010 -0.000000083 0.000000069 6 7 -0.000000517 0.000000385 -0.000000401 7 7 -0.000000679 0.000000331 -0.000000378 8 7 -0.000000424 0.000000349 -0.000000336 9 7 0.000000236 0.000000006 0.000000031 10 7 0.000001010 -0.000000228 0.000000288 11 6 -0.000000728 0.000000342 -0.000000409 12 6 -0.000000310 0.000000348 -0.000000361 13 6 -0.000000295 0.000000302 -0.000000315 14 6 -0.000000194 0.000000113 -0.000000125 15 6 -0.000000457 -0.000000109 0.000000010 16 6 -0.000000462 -0.000000168 0.000000143 17 6 -0.000000686 -0.000000254 0.000000237 18 6 -0.000000899 -0.000000307 0.000000229 19 6 -0.000000928 -0.000000170 0.000000038 20 6 -0.000000693 -0.000000081 -0.000000019 21 6 -0.000000088 0.000000051 -0.000000077 22 6 0.000000157 0.000000002 0.000000011 23 6 0.000000638 -0.000000051 0.000000073 24 6 0.000000495 -0.000000062 0.000000073 25 6 0.000000604 -0.000000084 0.000000135 26 6 0.000000873 -0.000000104 0.000000169 27 6 0.000000974 -0.000000128 0.000000205 28 6 0.000000812 -0.000000160 0.000000228 29 6 0.000000548 -0.000000142 0.000000193 30 6 0.000000449 -0.000000098 0.000000131 31 6 0.000000923 -0.000000199 0.000000247 32 1 -0.000000930 0.000000377 -0.000000430 33 1 -0.000000113 0.000000330 -0.000000326 34 1 -0.000000326 -0.000000170 0.000000144 35 1 -0.000001042 -0.000000424 0.000000327 36 1 -0.000000231 0.000000068 -0.000000073 37 1 0.000000843 -0.000000045 0.000000111 38 1 0.000001009 -0.000000080 0.000000153 39 1 0.000001190 -0.000000145 0.000000228 40 1 0.000000418 -0.000000156 0.000000185 41 1 0.000000237 -0.000000089 0.000000104 42 1 -0.000000408 0.000000338 -0.000000356 43 1 -0.000000092 0.000000389 -0.000000380 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001190 RMS 0.000000410 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000064 RMS 0.000000014 Search for a local minimum. Step number 46 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 46 DE= -4.09D-12 DEPred=-1.55D-11 R= 2.64D-01 Trust test= 2.64D-01 RLast= 9.88D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 ITU= -1 1 0 -1 1 0 Eigenvalues --- 0.00072 0.00321 0.00420 0.00495 0.00868 Eigenvalues --- 0.01227 0.01496 0.01541 0.01706 0.01797 Eigenvalues --- 0.01830 0.01875 0.01968 0.02032 0.02070 Eigenvalues --- 0.02075 0.02075 0.02138 0.02142 0.02146 Eigenvalues --- 0.02179 0.02183 0.02210 0.02217 0.02221 Eigenvalues --- 0.02300 0.02307 0.02381 0.02489 0.02516 Eigenvalues --- 0.02544 0.03434 0.04057 0.04764 0.04869 Eigenvalues --- 0.05518 0.06193 0.06467 0.07246 0.07450 Eigenvalues --- 0.07902 0.08257 0.09472 0.12616 0.12854 Eigenvalues --- 0.15499 0.15668 0.15822 0.15935 0.15972 Eigenvalues --- 0.15988 0.16003 0.16007 0.16020 0.16098 Eigenvalues --- 0.16248 0.16459 0.19126 0.20905 0.22039 Eigenvalues --- 0.22525 0.22941 0.23263 0.23377 0.23669 Eigenvalues --- 0.23891 0.24388 0.24400 0.24874 0.24932 Eigenvalues --- 0.25068 0.25122 0.25264 0.25860 0.26054 Eigenvalues --- 0.27343 0.28402 0.32188 0.33527 0.34239 Eigenvalues --- 0.34366 0.34713 0.34958 0.35237 0.35319 Eigenvalues --- 0.35364 0.35381 0.35457 0.35550 0.35754 Eigenvalues --- 0.35843 0.35943 0.36449 0.36742 0.39447 Eigenvalues --- 0.40321 0.40663 0.41031 0.41880 0.42481 Eigenvalues --- 0.43316 0.43830 0.44708 0.45524 0.45860 Eigenvalues --- 0.46235 0.46637 0.46812 0.47222 0.48990 Eigenvalues --- 0.49314 0.50877 0.51686 0.52410 0.52440 Eigenvalues --- 0.53043 0.54371 0.54498 0.56043 0.56958 Eigenvalues --- 0.60336 0.66349 1.26776 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 46 45 44 43 42 41 40 39 38 37 RFO step: Lambda=-3.70244886D-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. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.68725 0.31275 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000968 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 3.34963 0.00000 -0.00000 0.00000 -0.00000 3.34963 R2 3.19905 -0.00000 -0.00000 0.00000 -0.00000 3.19905 R3 2.53523 -0.00000 0.00000 -0.00000 -0.00000 2.53523 R4 2.57473 0.00000 -0.00000 0.00000 0.00000 2.57473 R5 1.82570 0.00000 0.00000 -0.00000 -0.00000 1.82570 R6 2.66165 -0.00000 -0.00000 -0.00000 -0.00000 2.66165 R7 2.56728 -0.00000 -0.00000 -0.00000 -0.00000 2.56728 R8 2.49074 0.00000 0.00000 -0.00000 0.00000 2.49074 R9 2.55151 -0.00000 -0.00000 0.00000 -0.00000 2.55151 R10 2.49369 0.00000 0.00000 0.00000 0.00000 2.49369 R11 2.54650 0.00000 -0.00000 0.00000 0.00000 2.54650 R12 2.71952 -0.00000 0.00000 0.00000 0.00000 2.71952 R13 2.52869 0.00000 -0.00000 0.00000 -0.00000 2.52869 R14 2.53698 0.00000 0.00000 0.00000 0.00000 2.53698 R15 2.19544 -0.00000 -0.00000 0.00000 -0.00000 2.19544 R16 2.04366 -0.00000 0.00000 -0.00000 -0.00000 2.04366 R17 2.04156 0.00000 0.00000 0.00000 0.00000 2.04156 R18 2.92169 -0.00000 -0.00000 -0.00000 -0.00000 2.92169 R19 2.05654 -0.00000 0.00000 -0.00000 -0.00000 2.05654 R20 2.06608 0.00000 0.00000 0.00000 0.00000 2.06608 R21 2.96324 -0.00000 -0.00000 0.00000 0.00000 2.96324 R22 2.78663 0.00000 0.00000 -0.00000 -0.00000 2.78663 R23 2.64204 -0.00000 -0.00000 -0.00000 -0.00000 2.64204 R24 2.63674 0.00000 0.00000 -0.00000 0.00000 2.63674 R25 2.62110 -0.00000 0.00000 -0.00000 -0.00000 2.62110 R26 2.04756 -0.00000 0.00000 -0.00000 -0.00000 2.04756 R27 2.64241 -0.00000 0.00000 -0.00000 -0.00000 2.64241 R28 2.59762 -0.00000 -0.00000 -0.00000 -0.00000 2.59762 R29 2.05770 -0.00000 0.00000 -0.00000 -0.00000 2.05770 R30 2.57805 0.00000 0.00000 0.00000 0.00000 2.57805 R31 2.61849 0.00000 0.00000 0.00000 0.00000 2.61849 R32 2.05040 0.00000 0.00000 0.00000 0.00000 2.05040 R33 2.63972 0.00000 0.00000 -0.00000 0.00000 2.63972 R34 2.04346 -0.00000 -0.00000 -0.00000 -0.00000 2.04346 R35 2.78015 0.00000 0.00000 0.00000 0.00000 2.78015 R36 2.64716 0.00000 0.00000 0.00000 0.00000 2.64716 R37 2.64797 0.00000 0.00000 0.00000 0.00000 2.64797 R38 2.61788 0.00000 -0.00000 0.00000 -0.00000 2.61788 R39 2.05026 -0.00000 -0.00000 -0.00000 -0.00000 2.05026 R40 2.64718 -0.00000 -0.00000 -0.00000 -0.00000 2.64718 R41 2.04947 -0.00000 0.00000 -0.00000 -0.00000 2.04947 R42 2.64765 -0.00000 -0.00000 0.00000 -0.00000 2.64765 R43 2.70205 -0.00000 -0.00000 -0.00000 -0.00000 2.70205 R44 2.61718 0.00000 -0.00000 0.00000 0.00000 2.61718 R45 2.04972 0.00000 0.00000 -0.00000 0.00000 2.04972 R46 2.04894 0.00000 -0.00000 0.00000 -0.00000 2.04894 A1 1.55433 0.00000 0.00000 0.00000 0.00000 1.55433 A2 1.89892 0.00000 0.00000 0.00000 0.00000 1.89892 A3 1.78666 -0.00000 -0.00000 0.00000 -0.00000 1.78666 A4 1.78443 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0.00000 0.00000 3.13808 D77 -3.12334 -0.00000 -0.00000 -0.00000 -0.00000 -3.12334 D78 0.00641 -0.00000 -0.00000 0.00000 -0.00000 0.00641 D79 -3.06495 -0.00000 -0.00001 0.00000 -0.00001 -3.06497 D80 0.07615 -0.00000 -0.00001 0.00000 -0.00001 0.07613 D81 0.08906 -0.00000 -0.00002 -0.00000 -0.00002 0.08904 D82 -3.05302 -0.00000 -0.00002 -0.00000 -0.00002 -3.05304 D83 -3.13872 0.00000 -0.00000 -0.00000 -0.00000 -3.13872 D84 0.00993 -0.00000 -0.00000 0.00000 -0.00000 0.00993 D85 0.00336 0.00000 -0.00000 -0.00000 -0.00000 0.00336 D86 -3.13117 -0.00000 -0.00000 0.00000 -0.00000 -3.13117 D87 3.13903 0.00000 0.00000 0.00000 0.00000 3.13903 D88 -0.00164 -0.00000 0.00000 0.00000 0.00000 -0.00164 D89 -0.00304 0.00000 0.00000 -0.00000 0.00000 -0.00304 D90 3.13948 -0.00000 0.00000 0.00000 0.00000 3.13948 D91 -0.00126 -0.00000 0.00000 0.00000 0.00000 -0.00126 D92 -3.14038 -0.00000 -0.00000 0.00000 -0.00000 -3.14038 D93 3.13341 -0.00000 0.00000 -0.00000 0.00000 3.13341 D94 -0.00570 0.00000 0.00000 -0.00000 0.00000 -0.00570 D95 -0.00119 0.00000 0.00000 -0.00000 0.00000 -0.00119 D96 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D97 3.13794 0.00000 0.00000 0.00000 0.00000 3.13794 D98 -0.00246 0.00000 0.00000 0.00000 0.00000 -0.00246 D99 0.00151 0.00000 -0.00000 -0.00000 -0.00000 0.00151 D100 -3.14085 0.00000 -0.00000 0.00000 -0.00000 -3.14085 D101 -3.14129 0.00000 0.00000 -0.00000 0.00000 -3.14129 D102 -0.00045 0.00000 0.00000 0.00000 0.00000 -0.00045 D103 0.00063 -0.00000 -0.00000 0.00000 -0.00000 0.00063 D104 3.14129 0.00000 -0.00000 0.00000 -0.00000 3.14129 D105 -3.14020 -0.00000 -0.00000 -0.00000 -0.00000 -3.14020 D106 0.00046 0.00000 -0.00000 -0.00000 -0.00000 0.00046 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000060 0.000006 NO RMS Displacement 0.000010 0.000004 NO Predicted change in Energy=-2.511126D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.191407 5.345260 7.724055 2 9 0 -0.334193 7.412730 1.482936 3 9 0 2.978264 10.160498 4.813256 4 8 0 2.743908 5.924565 5.047905 5 1 0 1.795062 5.746327 5.011791 6 7 0 5.128403 6.101766 1.595807 7 7 0 4.904537 8.157289 2.514191 8 7 0 4.749502 7.197763 3.451379 9 7 0 1.894241 7.714410 8.751845 10 7 0 -0.119096 9.172626 15.934201 11 6 0 5.129641 7.449347 1.423547 12 6 0 4.881046 5.982167 2.884895 13 6 0 4.434565 7.540343 4.813173 14 6 0 2.941063 7.315868 5.144027 15 6 0 2.029994 8.099023 4.136309 16 6 0 1.211853 7.396918 3.246141 17 6 0 0.446071 8.101748 2.329279 18 6 0 0.411173 9.499608 2.324508 19 6 0 1.256955 10.161025 3.182825 20 6 0 2.069576 9.491091 4.050007 21 6 0 2.590796 7.835698 6.478790 22 6 0 2.218869 7.113335 7.601235 23 6 0 1.743243 5.493101 9.349811 24 6 0 1.636307 6.832742 9.730860 25 6 0 1.262153 7.312343 11.070411 26 6 0 1.073383 6.430193 12.142074 27 6 0 0.717849 6.904549 13.394153 28 6 0 0.546157 8.280423 13.593686 29 6 0 0.735415 9.171508 12.529183 30 6 0 1.090411 8.686947 11.281277 31 6 0 0.179220 8.773390 14.884750 32 1 0 5.307528 7.924296 0.468385 33 1 0 4.788319 5.063703 3.446125 34 1 0 1.203761 6.314429 3.199569 35 1 0 -0.324410 10.005350 1.700951 36 1 0 2.608459 8.912610 6.610056 37 1 0 1.569921 4.611623 9.951711 38 1 0 1.209044 5.361899 12.009941 39 1 0 0.574035 6.217322 14.220741 40 1 0 0.602424 10.236368 12.686937 41 1 0 1.239131 9.367514 10.450427 42 1 0 4.694092 8.587512 4.956085 43 1 0 5.024926 6.918771 5.491758 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.043057 0.000000 3 F 5.681409 5.441841 0.000000 4 O 2.793319 4.939468 4.248895 0.000000 5 H 2.770257 4.445609 4.574308 0.966117 0.000000 6 N 6.837666 5.618836 5.607886 4.199310 4.786068 7 N 6.512393 5.390932 3.606810 4.009125 4.660427 8 N 5.313321 5.455724 3.710767 2.862226 3.642838 9 N 2.599526 7.608809 4.761400 4.200553 4.227434 10 N 9.348458 14.559621 11.586412 11.715722 11.606144 11 C 7.263387 5.464279 4.844470 4.599201 5.186057 12 C 5.572906 5.586656 4.979721 3.041265 3.755343 13 C 4.280582 5.817888 2.997670 2.350353 3.197643 14 C 3.331940 4.913275 2.864039 1.408486 1.947887 15 C 4.525615 3.619498 2.367943 2.463523 2.521278 16 C 5.022006 2.345080 3.635029 2.785923 2.486384 17 C 6.304604 1.341587 4.101292 4.172662 3.816235 18 C 7.041516 2.370416 3.636014 5.063543 4.819103 19 C 6.684875 3.602013 2.370909 4.861804 4.808766 20 C 5.540883 4.085039 1.362486 3.764389 3.876034 21 C 2.812913 5.804569 2.885971 2.392343 2.674089 22 C 1.772548 6.636365 4.199370 2.865018 2.958639 23 C 1.692865 8.359930 6.624968 4.437779 4.345714 24 C 2.558907 8.499854 6.087498 4.897104 4.845113 25 C 3.991369 9.719983 7.085831 6.355478 6.280388 26 C 4.684650 10.796475 8.441286 7.305720 7.199266 27 C 6.062407 11.968381 9.452115 8.644370 8.530292 28 C 6.765693 12.173668 9.302998 9.132938 9.034951 29 C 6.312634 11.236411 8.095925 8.399179 8.328620 30 C 5.003288 9.983016 6.897147 7.015677 6.960621 31 C 8.190027 13.480491 10.544843 10.557317 10.452244 32 H 8.307008 5.755001 5.413315 5.616322 6.141946 33 H 5.012375 5.967593 5.578770 2.736129 3.446283 34 H 4.731354 2.553115 4.532670 2.437292 1.989102 35 H 8.020197 2.601789 4.540724 6.104874 5.795956 36 H 3.760441 6.098869 2.218664 3.374474 3.638876 37 H 2.426298 9.120965 7.692670 5.210506 5.073564 38 H 4.397059 10.835373 8.828871 7.151387 7.033158 39 H 6.751542 12.825972 10.479968 9.430534 9.301479 40 H 7.146888 11.592231 8.224671 9.029529 8.971662 41 H 4.951612 9.311950 5.952402 6.580690 6.557501 42 H 4.943408 6.223064 2.332114 3.301959 4.059533 43 H 3.935469 6.710798 3.893327 2.527547 3.469440 6 7 8 9 10 6 N 0.000000 7 N 2.262459 0.000000 8 N 2.188132 1.350203 0.000000 9 N 8.016814 6.940198 6.042713 0.000000 10 N 15.574209 14.365392 13.543418 7.600405 0.000000 11 C 1.358547 1.319605 2.078437 8.015112 15.526687 12 C 1.318043 2.206611 1.347547 6.807553 14.334045 13 C 3.591986 2.426276 1.439107 4.690062 12.127549 14 C 4.341471 3.388106 2.479810 3.777701 11.368376 15 C 4.476977 3.301160 2.945695 4.633523 12.039995 16 C 4.443015 3.840551 3.549189 5.556909 12.880662 17 C 5.144137 4.462645 4.538261 6.595193 13.658700 18 C 5.859061 4.693412 5.038792 6.833526 13.623944 19 C 5.829607 4.215078 4.588128 6.116047 12.863438 20 C 5.183343 3.489235 3.577668 5.029375 12.088249 21 C 5.769705 4.601616 3.772558 2.380478 9.926514 22 C 6.749357 5.846423 4.861330 1.338126 8.896353 23 C 8.482592 7.988578 6.836298 2.305337 7.769260 24 C 8.883026 8.032189 7.018340 1.342512 6.858421 25 C 10.304441 9.337547 8.379998 2.436584 5.387482 26 C 11.303751 10.505081 9.467375 3.717078 4.829407 27 C 12.621348 11.724815 10.733078 4.857036 3.506635 28 C 13.026613 11.906547 11.032074 5.057779 2.591640 29 C 12.176222 10.895425 10.120034 4.211211 3.510604 30 C 10.807260 9.575484 8.770058 2.826658 4.832028 31 C 14.430108 13.256657 12.413382 6.455638 1.161778 32 H 2.150530 2.098097 3.120496 8.961601 16.437702 33 H 2.148700 3.232999 2.134420 6.599439 14.032748 34 H 4.245008 4.190659 3.662781 5.767537 13.118312 35 H 6.706877 5.605228 6.057320 7.738600 14.259067 36 H 6.276436 4.755901 4.183540 2.555983 9.718377 37 H 9.203502 8.888651 7.684541 3.342477 7.710105 38 H 11.151814 10.565990 9.442151 4.076640 5.628980 39 H 13.421795 12.631708 11.592021 5.821773 3.485713 40 H 12.672513 11.239017 10.570094 4.849125 3.492401 41 H 10.207636 8.825173 8.125096 2.459085 5.652836 42 H 4.202264 2.488418 2.049051 4.796797 12.001174 43 H 3.982040 3.227124 2.077701 4.589379 11.856874 11 12 13 14 15 11 C 0.000000 12 C 2.085654 0.000000 13 C 3.461354 2.519031 0.000000 14 C 4.318525 3.262817 1.546093 0.000000 15 C 4.170008 3.765052 2.559733 1.568080 0.000000 16 C 4.321303 3.949050 3.586368 2.568795 1.398107 17 C 4.814749 4.946751 4.732123 3.842577 2.402951 18 C 5.222953 5.715435 5.120533 4.372499 2.804432 19 C 5.044398 5.539463 4.429810 3.844145 2.399702 20 C 4.520067 4.644825 3.159274 2.586110 1.395302 21 C 5.670140 4.647248 2.502199 1.474620 2.423027 22 C 6.837347 5.532683 3.586772 2.569134 3.607349 23 C 8.838566 7.202787 5.658224 4.737707 5.835552 24 C 9.032997 7.623585 5.702157 4.793207 5.749562 25 C 10.394143 9.048117 7.019203 6.159608 7.020699 26 C 11.505595 10.019700 8.138966 7.296938 8.233612 27 C 12.769343 11.341407 9.372910 8.554323 9.426356 28 C 13.031166 11.779281 9.631451 8.835309 9.574793 29 C 12.066905 10.971347 8.710983 7.927724 8.559585 30 C 10.724825 9.601249 7.371189 6.555197 7.230425 31 C 14.403602 13.186911 11.002956 10.229068 10.927449 32 H 1.081460 3.129421 4.448221 5.275602 4.922035 33 H 3.146207 1.080349 2.850914 3.371568 4.159072 34 H 4.455875 3.705651 3.813749 2.793209 2.178283 35 H 6.029658 6.684647 6.197583 5.454485 3.886936 36 H 5.949569 5.256327 2.906298 2.193046 2.667578 37 H 9.667154 7.923499 6.571770 5.683907 6.796509 38 H 11.480429 9.855699 8.181875 7.345655 8.376150 39 H 13.639634 12.128770 10.254581 9.444383 10.361293 40 H 12.455004 11.510207 9.162424 8.419860 8.928574 41 H 10.014988 9.053253 6.732606 5.938324 6.488653 42 H 3.736836 3.333557 1.088274 2.173824 2.829854 43 H 4.104000 2.773745 1.093324 2.149672 3.492830 16 17 18 19 20 16 C 0.000000 17 C 1.387027 0.000000 18 C 2.431419 1.398303 0.000000 19 C 2.765199 2.372065 1.374601 0.000000 20 C 2.401551 2.743528 2.393265 1.364247 0.000000 21 C 3.541756 4.678576 4.977691 4.248489 2.985127 22 C 4.478989 5.649185 6.066787 5.453075 4.276356 23 C 6.415737 7.601023 8.196425 7.749690 6.646678 24 C 6.523039 7.603317 7.966629 7.355143 6.287020 25 C 7.824889 8.814563 9.055335 8.386240 7.394926 26 C 8.949377 9.973893 10.307493 9.706747 8.708790 27 C 10.171953 11.132771 11.373892 10.731565 9.789302 28 C 10.406509 11.266269 11.335740 10.603204 9.740037 29 C 9.463141 10.259929 10.215095 9.413052 8.589443 30 C 8.138939 8.994214 9.019173 8.233199 7.341435 31 C 11.765128 12.576254 12.583357 11.833093 11.021806 32 H 4.976807 5.208473 5.468189 5.364540 5.076140 33 H 4.274926 5.415919 6.332036 6.206653 5.230487 34 H 1.083521 2.127441 3.396953 3.847000 3.400597 35 H 3.398770 2.147589 1.088890 2.172764 3.393184 36 H 3.945093 4.863997 4.851654 3.889860 2.679344 37 H 7.269852 8.458456 9.132870 8.758517 7.673915 38 H 8.996972 10.089802 10.562425 10.047481 9.008400 39 H 11.056225 12.040528 12.341810 11.741157 10.788792 40 H 9.877374 10.576489 10.390347 9.526921 8.792299 41 H 7.468984 8.257369 8.169058 7.310814 6.455252 42 H 4.058006 5.018143 5.108866 4.175441 2.919849 43 H 4.450949 5.689167 6.162703 5.480966 4.174874 21 22 23 24 25 21 C 0.000000 22 C 1.385647 0.000000 23 C 3.801166 2.430822 0.000000 24 C 3.534533 2.225627 1.396879 0.000000 25 C 4.808552 3.604177 2.549814 1.471191 0.000000 26 C 6.029159 4.732657 3.020527 2.508561 1.400816 27 C 7.224764 5.987868 4.404580 3.777359 2.421228 28 C 7.416203 6.330051 5.216575 4.266806 2.795845 29 C 6.467927 5.542688 4.965360 3.756600 2.421150 30 C 5.102907 4.158411 3.789116 2.477876 1.401248 31 C 8.795177 7.743743 6.621331 5.696649 4.225706 32 H 6.596473 7.815050 9.873934 10.023113 11.364088 33 H 4.659412 5.297924 6.656604 7.250005 8.695974 34 H 3.871875 4.587304 6.228250 6.566088 7.934065 35 H 6.002797 7.045947 9.118149 8.853773 9.877056 36 H 1.085026 2.090839 4.466307 3.874319 4.926272 37 H 4.847476 3.493485 1.081355 2.233059 2.939405 38 H 6.214704 4.850151 2.716408 2.745932 2.165588 39 H 8.162369 6.879403 5.061374 4.654696 3.405461 40 H 6.946792 6.183090 5.910707 4.625146 3.405631 41 H 4.466246 3.762859 4.059132 2.664694 2.146774 42 H 2.703278 3.911104 6.130882 5.935296 7.126657 43 H 2.782082 3.515921 5.261801 5.427718 6.740529 26 27 28 29 30 26 C 0.000000 27 C 1.385324 0.000000 28 C 2.410083 1.400829 0.000000 29 C 2.789065 2.426435 1.401078 0.000000 30 C 2.415408 2.789263 2.410127 1.384952 0.000000 31 C 3.716501 2.450422 1.429862 2.452865 3.717898 32 H 12.507411 13.754291 13.966783 12.958495 11.631180 33 H 9.554453 10.905077 11.459329 10.761135 9.391061 34 H 8.944205 10.223204 10.598833 9.768518 8.423520 35 H 11.124416 12.142168 12.048669 10.911880 9.773564 36 H 6.254764 7.323298 7.309162 6.213806 4.916879 37 H 2.889885 4.223026 5.269931 5.303991 4.313461 38 H 1.084950 2.130044 3.386068 3.873895 3.406019 39 H 2.148377 1.084533 2.156470 3.408025 3.873776 40 H 3.873712 3.408005 2.156636 1.084665 2.148189 41 H 3.393670 3.873430 3.397361 2.147877 1.084252 42 H 8.330785 9.478600 9.586857 8.565278 7.280416 43 H 7.751135 8.999943 9.357068 8.544009 7.219791 31 32 33 34 35 31 C 0.000000 32 H 15.324885 0.000000 33 H 12.878188 4.161671 0.000000 34 H 11.984976 5.185744 3.804492 0.000000 35 H 13.250809 6.129334 7.321578 4.266622 0.000000 36 H 8.625031 6.780992 5.438413 4.511667 5.821951 37 H 6.602215 10.718068 7.272215 6.973166 10.037720 38 H 4.578574 12.512832 9.286499 8.861715 11.410013 39 H 2.670257 14.644010 11.626839 11.039576 13.111122 40 H 2.673909 13.295739 11.387308 10.283645 11.027433 41 H 4.597785 10.875472 8.954315 7.867497 8.910938 42 H 10.908575 4.577730 3.834852 4.520472 6.147482 43 H 10.730741 5.130811 2.771619 4.496739 7.246557 36 37 38 39 40 36 H 0.000000 37 H 5.544702 0.000000 38 H 6.612463 2.220238 0.000000 39 H 8.326223 4.668477 2.454104 0.000000 40 H 6.534906 6.328924 4.958504 4.301871 0.000000 41 H 4.102492 4.793396 4.298598 4.957957 2.482394 42 H 2.681636 7.108053 8.503353 10.412806 8.900929 43 H 3.326455 6.095176 7.711778 9.823320 9.073895 41 42 43 41 H 0.000000 42 H 6.537044 0.000000 43 H 6.702013 1.783562 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): 0.3177096 0.0584339 0.0553671 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 2805.3615365513 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 : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.92D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-102033.chk" B after Tr= 0.000013 -0.000008 0.000004 Rot= 1.000000 0.000000 -0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36834048. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1270. Iteration 1 A*A^-1 deviation from orthogonality is 3.22D-15 for 2928 549. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1270. Iteration 1 A^-1*A deviation from orthogonality is 2.55D-15 for 3154 512. Error on total polarization charges = 0.00580 SCF Done: E(RPBE1PBE) = -1753.08832305 A.U. after 2 cycles NFock= 2 Conv=0.96D-08 -V/T= 2.0069 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 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 0.000000416 0.000000006 0.000000092 2 9 -0.000000710 -0.000000425 0.000000341 3 9 -0.000000497 0.000000232 0.000000005 4 8 -0.000000017 0.000000088 -0.000000055 5 1 -0.000000012 -0.000000094 0.000000062 6 7 -0.000000481 0.000000379 -0.000000412 7 7 -0.000000704 0.000000316 -0.000000363 8 7 -0.000000395 0.000000375 -0.000000350 9 7 0.000000244 -0.000000076 0.000000023 10 7 0.000001027 -0.000000253 0.000000227 11 6 -0.000000733 0.000000345 -0.000000391 12 6 -0.000000362 0.000000353 -0.000000351 13 6 -0.000000291 0.000000289 -0.000000313 14 6 -0.000000204 0.000000178 -0.000000102 15 6 -0.000000431 -0.000000304 0.000000047 16 6 -0.000000452 -0.000000125 0.000000141 17 6 -0.000000674 -0.000000240 0.000000270 18 6 -0.000000969 -0.000000484 0.000000163 19 6 -0.000000995 0.000000200 -0.000000037 20 6 -0.000000708 -0.000000307 -0.000000034 21 6 -0.000000102 0.000000009 -0.000000057 22 6 0.000000144 0.000000058 0.000000056 23 6 0.000000641 -0.000000047 0.000000026 24 6 0.000000525 0.000000002 -0.000000005 25 6 0.000000602 -0.000000100 0.000000156 26 6 0.000000902 -0.000000100 0.000000117 27 6 0.000001016 -0.000000261 0.000000172 28 6 0.000000833 -0.000000206 0.000000153 29 6 0.000000550 -0.000000062 0.000000073 30 6 0.000000449 -0.000000136 0.000000072 31 6 0.000000842 -0.000000087 0.000000530 32 1 -0.000000925 0.000000381 -0.000000436 33 1 -0.000000116 0.000000320 -0.000000325 34 1 -0.000000326 -0.000000158 0.000000153 35 1 -0.000001034 -0.000000404 0.000000327 36 1 -0.000000231 0.000000049 -0.000000073 37 1 0.000000847 -0.000000014 0.000000090 38 1 0.000001031 -0.000000054 0.000000170 39 1 0.000001210 -0.000000144 0.000000266 40 1 0.000000381 -0.000000128 0.000000200 41 1 0.000000205 -0.000000099 0.000000118 42 1 -0.000000404 0.000000333 -0.000000358 43 1 -0.000000092 0.000000393 -0.000000388 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001210 RMS 0.000000417 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000295 RMS 0.000000046 Search for a local minimum. Step number 47 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 47 DE= 2.18D-11 DEPred=-2.51D-12 R=-8.69D+00 Trust test=-8.69D+00 RLast= 3.10D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 ITU= 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00082 0.00321 0.00420 0.00470 0.00855 Eigenvalues --- 0.01229 0.01502 0.01541 0.01707 0.01797 Eigenvalues --- 0.01829 0.01893 0.01949 0.02032 0.02071 Eigenvalues --- 0.02075 0.02091 0.02138 0.02142 0.02163 Eigenvalues --- 0.02179 0.02184 0.02210 0.02216 0.02248 Eigenvalues --- 0.02297 0.02309 0.02381 0.02488 0.02517 Eigenvalues --- 0.02544 0.03438 0.04073 0.04750 0.04873 Eigenvalues --- 0.05515 0.06207 0.06446 0.07243 0.07421 Eigenvalues --- 0.07892 0.08249 0.09461 0.12621 0.12933 Eigenvalues --- 0.15444 0.15650 0.15797 0.15928 0.15973 Eigenvalues --- 0.15990 0.16004 0.16007 0.16021 0.16092 Eigenvalues --- 0.16267 0.16513 0.19088 0.20916 0.22035 Eigenvalues --- 0.22541 0.22931 0.23224 0.23356 0.23666 Eigenvalues --- 0.23887 0.24377 0.24398 0.24856 0.24934 Eigenvalues --- 0.25069 0.25123 0.25266 0.25859 0.26037 Eigenvalues --- 0.27308 0.28427 0.32190 0.33539 0.34218 Eigenvalues --- 0.34364 0.34718 0.34959 0.35237 0.35321 Eigenvalues --- 0.35354 0.35377 0.35458 0.35550 0.35754 Eigenvalues --- 0.35844 0.35945 0.36438 0.36764 0.39411 Eigenvalues --- 0.40353 0.40600 0.41059 0.41864 0.42484 Eigenvalues --- 0.43351 0.43799 0.44660 0.45515 0.45853 Eigenvalues --- 0.46270 0.46637 0.46799 0.47239 0.48966 Eigenvalues --- 0.49315 0.50913 0.51610 0.52419 0.52482 Eigenvalues --- 0.52965 0.54341 0.54517 0.56032 0.56934 Eigenvalues --- 0.60323 0.66255 1.26746 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 47 46 45 44 43 42 41 40 39 38 RFO step: Lambda=-2.55772684D-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. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.30620 0.69380 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000652 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 3.34963 -0.00000 0.00000 -0.00000 0.00000 3.34963 R2 3.19905 -0.00000 0.00000 -0.00000 -0.00000 3.19905 R3 2.53523 -0.00000 0.00000 0.00000 0.00000 2.53523 R4 2.57473 0.00000 -0.00000 0.00000 0.00000 2.57473 R5 1.82570 0.00000 0.00000 0.00000 0.00000 1.82570 R6 2.66165 -0.00000 0.00000 0.00000 0.00000 2.66165 R7 2.56728 -0.00000 0.00000 -0.00000 -0.00000 2.56728 R8 2.49074 0.00000 -0.00000 0.00000 0.00000 2.49074 R9 2.55151 -0.00000 0.00000 -0.00000 -0.00000 2.55151 R10 2.49369 0.00000 -0.00000 0.00000 -0.00000 2.49369 R11 2.54650 0.00000 -0.00000 0.00000 0.00000 2.54650 R12 2.71952 -0.00000 -0.00000 -0.00000 -0.00000 2.71952 R13 2.52869 -0.00000 0.00000 0.00000 0.00000 2.52869 R14 2.53698 -0.00000 -0.00000 -0.00000 -0.00000 2.53698 R15 2.19544 -0.00000 0.00000 -0.00000 -0.00000 2.19544 R16 2.04366 0.00000 0.00000 -0.00000 -0.00000 2.04366 R17 2.04156 0.00000 -0.00000 0.00000 0.00000 2.04156 R18 2.92169 -0.00000 0.00000 -0.00000 0.00000 2.92169 R19 2.05654 -0.00000 0.00000 -0.00000 -0.00000 2.05654 R20 2.06608 0.00000 -0.00000 0.00000 0.00000 2.06608 R21 2.96324 -0.00000 -0.00000 -0.00000 -0.00000 2.96324 R22 2.78663 -0.00000 0.00000 0.00000 0.00000 2.78663 R23 2.64204 -0.00000 0.00000 -0.00000 -0.00000 2.64204 R24 2.63674 0.00000 -0.00000 0.00000 0.00000 2.63674 R25 2.62110 -0.00000 0.00000 -0.00000 -0.00000 2.62110 R26 2.04756 -0.00000 0.00000 -0.00000 -0.00000 2.04756 R27 2.64241 -0.00000 0.00000 -0.00000 -0.00000 2.64241 R28 2.59762 0.00000 0.00000 0.00000 0.00000 2.59762 R29 2.05770 -0.00000 0.00000 -0.00000 -0.00000 2.05770 R30 2.57805 0.00000 -0.00000 0.00000 0.00000 2.57805 R31 2.61849 -0.00000 -0.00000 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0.00000 -0.00000 0.00000 -0.00000 1.78443 A5 1.91566 -0.00000 0.00000 -0.00000 0.00000 1.91566 A6 2.10921 0.00000 -0.00000 0.00000 0.00000 2.10921 A7 2.25738 -0.00000 -0.00000 0.00000 -0.00000 2.25738 A8 1.95915 -0.00000 -0.00000 -0.00000 -0.00000 1.95915 A9 2.01219 0.00000 0.00000 0.00000 0.00000 2.01219 A10 2.15049 -0.00000 -0.00000 0.00000 -0.00000 2.15049 A11 2.12049 -0.00000 0.00000 -0.00000 -0.00000 2.12049 A12 1.92582 -0.00000 -0.00000 0.00000 -0.00000 1.92582 A13 2.21596 -0.00000 0.00000 -0.00000 -0.00000 2.21596 A14 2.14141 0.00000 0.00000 0.00000 0.00000 2.14141 A15 1.95987 -0.00000 -0.00000 -0.00000 -0.00000 1.95987 A16 1.87668 0.00000 0.00000 -0.00000 0.00000 1.87668 A17 1.91114 -0.00000 0.00000 -0.00000 -0.00000 1.91114 A18 1.91981 0.00000 -0.00000 0.00000 0.00000 1.91981 A19 1.88204 0.00000 0.00000 0.00000 0.00000 1.88204 A20 1.91428 -0.00000 0.00000 0.00000 0.00000 1.91428 A21 1.83799 -0.00000 -0.00000 0.00000 -0.00000 1.83799 A22 1.94782 0.00000 -0.00000 -0.00000 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0.08159 D59 -3.14080 -0.00000 -0.00000 -0.00000 -0.00000 -3.14080 D60 -0.06692 -0.00000 0.00000 -0.00000 0.00000 -0.06692 D61 0.07259 -0.00000 -0.00000 -0.00000 -0.00000 0.07259 D62 -3.13671 0.00000 -0.00000 -0.00000 -0.00000 -3.13671 D63 -3.10948 0.00000 0.00000 0.00000 0.00000 -3.10948 D64 0.10618 0.00000 -0.00000 -0.00000 -0.00000 0.10618 D65 0.10068 0.00000 -0.00000 0.00000 0.00000 0.10068 D66 -2.96685 -0.00000 -0.00000 -0.00000 -0.00000 -2.96685 D67 -0.04310 0.00000 0.00000 -0.00000 0.00000 -0.04310 D68 3.02085 0.00000 0.00000 0.00000 0.00000 3.02085 D69 3.04658 0.00000 0.00000 -0.00000 0.00000 3.04658 D70 -0.04751 0.00000 -0.00000 -0.00000 -0.00000 -0.04751 D71 0.08376 0.00000 -0.00000 -0.00000 -0.00000 0.08376 D72 -3.11384 0.00000 -0.00000 -0.00000 -0.00000 -3.11384 D73 -3.07378 0.00000 0.00000 -0.00000 -0.00000 -3.07378 D74 0.01180 0.00000 -0.00000 -0.00000 -0.00000 0.01180 D75 0.00832 -0.00000 0.00000 0.00000 0.00000 0.00832 D76 3.13808 -0.00000 -0.00000 0.00000 -0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000040 0.000006 NO RMS Displacement 0.000007 0.000004 NO Predicted change in Energy=-4.518274D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.191404 5.345260 7.724054 2 9 0 -0.334191 7.412735 1.482933 3 9 0 2.978266 10.160498 4.813258 4 8 0 2.743905 5.924565 5.047905 5 1 0 1.795059 5.746328 5.011789 6 7 0 5.128402 6.101764 1.595807 7 7 0 4.904538 8.157287 2.514192 8 7 0 4.749501 7.197761 3.451380 9 7 0 1.894240 7.714411 8.751845 10 7 0 -0.119095 9.172625 15.934202 11 6 0 5.129642 7.449345 1.423548 12 6 0 4.881044 5.982164 2.884895 13 6 0 4.434565 7.540341 4.813174 14 6 0 2.941061 7.315867 5.144027 15 6 0 2.029994 8.099024 4.136308 16 6 0 1.211854 7.396921 3.246140 17 6 0 0.446073 8.101752 2.329278 18 6 0 0.411176 9.499611 2.324508 19 6 0 1.256958 10.161027 3.182825 20 6 0 2.069578 9.491092 4.050008 21 6 0 2.590795 7.835698 6.478790 22 6 0 2.218868 7.113335 7.601234 23 6 0 1.743240 5.493101 9.349811 24 6 0 1.636306 6.832742 9.730860 25 6 0 1.262153 7.312343 11.070411 26 6 0 1.073395 6.430194 12.142077 27 6 0 0.717860 6.904550 13.394156 28 6 0 0.546158 8.280423 13.593687 29 6 0 0.735404 9.171507 12.529181 30 6 0 1.090400 8.686946 11.281275 31 6 0 0.179220 8.773390 14.884751 32 1 0 5.307531 7.924294 0.468387 33 1 0 4.788315 5.063700 3.446125 34 1 0 1.203760 6.314432 3.199567 35 1 0 -0.324406 10.005355 1.700950 36 1 0 2.608459 8.912610 6.610056 37 1 0 1.569916 4.611623 9.951710 38 1 0 1.209065 5.361901 12.009945 39 1 0 0.574056 6.217323 14.220747 40 1 0 0.602405 10.236366 12.686933 41 1 0 1.239111 9.367512 10.450422 42 1 0 4.694093 8.587509 4.956087 43 1 0 5.024924 6.918767 5.491759 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.043058 0.000000 3 F 5.681409 5.441841 0.000000 4 O 2.793318 4.939468 4.248895 0.000000 5 H 2.770257 4.445609 4.574308 0.966117 0.000000 6 N 6.837665 5.618835 5.607887 4.199310 4.786068 7 N 6.512393 5.390931 3.606810 4.009125 4.660427 8 N 5.313320 5.455724 3.710768 2.862226 3.642838 9 N 2.599526 7.608810 4.761400 4.200553 4.227434 10 N 9.348457 14.559624 11.586412 11.715722 11.606145 11 C 7.263387 5.464278 4.844471 4.599201 5.186057 12 C 5.572905 5.586655 4.979721 3.041265 3.755343 13 C 4.280581 5.817888 2.997671 2.350353 3.197643 14 C 3.331940 4.913275 2.864038 1.408486 1.947887 15 C 4.525615 3.619498 2.367943 2.463523 2.521278 16 C 5.022007 2.345080 3.635029 2.785923 2.486384 17 C 6.304605 1.341587 4.101292 4.172661 3.816235 18 C 7.041516 2.370416 3.636014 5.063543 4.819103 19 C 6.684876 3.602013 2.370909 4.861804 4.808766 20 C 5.540883 4.085039 1.362487 3.764389 3.876034 21 C 2.812913 5.804569 2.885971 2.392343 2.674089 22 C 1.772548 6.636366 4.199369 2.865018 2.958639 23 C 1.692865 8.359932 6.624967 4.437779 4.345715 24 C 2.558907 8.499856 6.087498 4.897104 4.845114 25 C 3.991369 9.719985 7.085831 6.355477 6.280389 26 C 4.684650 10.796482 8.441285 7.305719 7.199268 27 C 6.062406 11.968387 9.452114 8.644370 8.530294 28 C 6.765693 12.173670 9.302998 9.132937 9.034952 29 C 6.312634 11.236409 8.095925 8.399178 8.328619 30 C 5.003288 9.983014 6.897147 7.015677 6.960619 31 C 8.190026 13.480493 10.544843 10.557317 10.452244 32 H 8.307008 5.755000 5.413316 5.616323 6.141946 33 H 5.012375 5.967592 5.578770 2.736129 3.446283 34 H 4.731355 2.553115 4.532670 2.437292 1.989102 35 H 8.020198 2.601789 4.540724 6.104874 5.795956 36 H 3.760441 6.098869 2.218663 3.374474 3.638876 37 H 2.426298 9.120967 7.692669 5.210506 5.073565 38 H 4.397059 10.835384 8.828869 7.151387 7.033162 39 H 6.751542 12.825982 10.479967 9.430534 9.301482 40 H 7.146888 11.592226 8.224672 9.029529 8.971660 41 H 4.951612 9.311943 5.952404 6.580690 6.557498 42 H 4.943407 6.223064 2.332114 3.301959 4.059533 43 H 3.935468 6.710798 3.893327 2.527547 3.469440 6 7 8 9 10 6 N 0.000000 7 N 2.262459 0.000000 8 N 2.188132 1.350203 0.000000 9 N 8.016814 6.940198 6.042712 0.000000 10 N 15.574209 14.365392 13.543418 7.600406 0.000000 11 C 1.358547 1.319605 2.078437 8.015112 15.526687 12 C 1.318043 2.206611 1.347547 6.807553 14.334045 13 C 3.591986 2.426276 1.439107 4.690062 12.127549 14 C 4.341471 3.388106 2.479810 3.777701 11.368377 15 C 4.476977 3.301160 2.945695 4.633523 12.039996 16 C 4.443014 3.840550 3.549188 5.556910 12.880663 17 C 5.144136 4.462644 4.538261 6.595195 13.658702 18 C 5.859060 4.693412 5.038791 6.833527 13.623946 19 C 5.829607 4.215078 4.588129 6.116048 12.863440 20 C 5.183343 3.489235 3.577668 5.029375 12.088250 21 C 5.769705 4.601616 3.772558 2.380478 9.926515 22 C 6.749357 5.846423 4.861330 1.338126 8.896353 23 C 8.482591 7.988578 6.836297 2.305337 7.769260 24 C 8.883025 8.032189 7.018340 1.342512 6.858421 25 C 10.304441 9.337547 8.379998 2.436584 5.387482 26 C 11.303749 10.505078 9.467372 3.717078 4.829408 27 C 12.621346 11.724813 10.733075 4.857036 3.506636 28 C 13.026612 11.906546 11.032074 5.057779 2.591640 29 C 12.176223 10.895427 10.120036 4.211211 3.510604 30 C 10.807261 9.575486 8.770060 2.826658 4.832028 31 C 14.430108 13.256656 12.413382 6.455638 1.161778 32 H 2.150530 2.098097 3.120496 8.961601 16.437702 33 H 2.148700 3.232999 2.134420 6.599439 14.032748 34 H 4.245007 4.190658 3.662780 5.767538 13.118313 35 H 6.706876 5.605227 6.057320 7.738601 14.259070 36 H 6.276436 4.755901 4.183540 2.555983 9.718378 37 H 9.203502 8.888651 7.684541 3.342477 7.710104 38 H 11.151810 10.565985 9.442146 4.076639 5.628980 39 H 13.421792 12.631704 11.592017 5.821773 3.485714 40 H 12.672515 11.239020 10.570098 4.849125 3.492401 41 H 10.207639 8.825177 8.125100 2.459086 5.652836 42 H 4.202264 2.488418 2.049051 4.796796 12.001174 43 H 3.982039 3.227124 2.077701 4.589378 11.856873 11 12 13 14 15 11 C 0.000000 12 C 2.085654 0.000000 13 C 3.461354 2.519031 0.000000 14 C 4.318525 3.262817 1.546093 0.000000 15 C 4.170008 3.765052 2.559733 1.568080 0.000000 16 C 4.321302 3.949050 3.586368 2.568795 1.398107 17 C 4.814748 4.946750 4.732123 3.842577 2.402951 18 C 5.222953 5.715434 5.120533 4.372499 2.804432 19 C 5.044398 5.539464 4.429810 3.844145 2.399702 20 C 4.520067 4.644825 3.159274 2.586109 1.395302 21 C 5.670140 4.647248 2.502199 1.474620 2.423027 22 C 6.837347 5.532683 3.586771 2.569134 3.607349 23 C 8.838565 7.202786 5.658223 4.737707 5.835552 24 C 9.032996 7.623584 5.702156 4.793207 5.749562 25 C 10.394142 9.048117 7.019202 6.159608 7.020700 26 C 11.505592 10.019697 8.138962 7.296937 8.233614 27 C 12.769341 11.341405 9.372907 8.554323 9.426357 28 C 13.031166 11.779281 9.631451 8.835309 9.574794 29 C 12.066907 10.971348 8.710985 7.927725 8.559585 30 C 10.724826 9.601251 7.371192 6.555197 7.230424 31 C 14.403602 13.186911 11.002956 10.229068 10.927450 32 H 1.081460 3.129421 4.448221 5.275602 4.922035 33 H 3.146207 1.080349 2.850914 3.371568 4.159072 34 H 4.455874 3.705650 3.813749 2.793209 2.178283 35 H 6.029658 6.684647 6.197583 5.454485 3.886936 36 H 5.949569 5.256327 2.906298 2.193046 2.667578 37 H 9.667153 7.923498 6.571770 5.683907 6.796509 38 H 11.480425 9.855694 8.181869 7.345654 8.376152 39 H 13.639631 12.128766 10.254576 9.444382 10.361296 40 H 12.455007 11.510210 9.162428 8.419861 8.928573 41 H 10.014991 9.053257 6.732611 5.938326 6.488651 42 H 3.736836 3.333557 1.088274 2.173824 2.829854 43 H 4.104000 2.773745 1.093324 2.149672 3.492830 16 17 18 19 20 16 C 0.000000 17 C 1.387027 0.000000 18 C 2.431419 1.398303 0.000000 19 C 2.765200 2.372065 1.374601 0.000000 20 C 2.401551 2.743528 2.393265 1.364247 0.000000 21 C 3.541756 4.678576 4.977691 4.248489 2.985127 22 C 4.478990 5.649185 6.066787 5.453076 4.276357 23 C 6.415738 7.601025 8.196426 7.749691 6.646678 24 C 6.523040 7.603319 7.966630 7.355144 6.287021 25 C 7.824890 8.814565 9.055337 8.386241 7.394927 26 C 8.949381 9.973899 10.307498 9.706750 8.708792 27 C 10.171957 11.132776 11.373897 10.731568 9.789303 28 C 10.406511 11.266270 11.335742 10.603205 9.740038 29 C 9.463140 10.259927 10.215093 9.413051 8.589443 30 C 8.138938 8.994212 9.019171 8.233197 7.341435 31 C 11.765130 12.576256 12.583359 11.833095 11.021806 32 H 4.976807 5.208472 5.468189 5.364540 5.076140 33 H 4.274925 5.415918 6.332035 6.206653 5.230487 34 H 1.083521 2.127441 3.396953 3.847000 3.400597 35 H 3.398770 2.147589 1.088890 2.172764 3.393184 36 H 3.945093 4.863997 4.851654 3.889860 2.679344 37 H 7.269853 8.458457 9.132871 8.758518 7.673915 38 H 8.996978 10.089810 10.562433 10.047485 9.008402 39 H 11.056231 12.040535 12.341817 11.741161 10.788794 40 H 9.877371 10.576485 10.390343 9.526919 8.792298 41 H 7.468980 8.257363 8.169052 7.310810 6.455250 42 H 4.058006 5.018143 5.108866 4.175441 2.919849 43 H 4.450949 5.689167 6.162703 5.480967 4.174874 21 22 23 24 25 21 C 0.000000 22 C 1.385647 0.000000 23 C 3.801166 2.430822 0.000000 24 C 3.534533 2.225627 1.396879 0.000000 25 C 4.808552 3.604177 2.549814 1.471191 0.000000 26 C 6.029159 4.732657 3.020527 2.508561 1.400816 27 C 7.224763 5.987868 4.404580 3.777359 2.421227 28 C 7.416203 6.330051 5.216575 4.266806 2.795845 29 C 6.467928 5.542688 4.965360 3.756600 2.421150 30 C 5.102907 4.158412 3.789115 2.477876 1.401248 31 C 8.795177 7.743743 6.621330 5.696649 4.225706 32 H 6.596473 7.815050 9.873933 10.023113 11.364087 33 H 4.659412 5.297923 6.656603 7.250004 8.695973 34 H 3.871876 4.587305 6.228251 6.566089 7.934067 35 H 6.002797 7.045948 9.118150 8.853775 9.877058 36 H 1.085026 2.090839 4.466307 3.874319 4.926272 37 H 4.847476 3.493485 1.081355 2.233059 2.939405 38 H 6.214703 4.850150 2.716408 2.745932 2.165588 39 H 8.162368 6.879403 5.061374 4.654696 3.405461 40 H 6.946793 6.183090 5.910706 4.625146 3.405631 41 H 4.466247 3.762859 4.059132 2.664694 2.146774 42 H 2.703277 3.911104 6.130881 5.935295 7.126656 43 H 2.782082 3.515921 5.261800 5.427717 6.740528 26 27 28 29 30 26 C 0.000000 27 C 1.385324 0.000000 28 C 2.410083 1.400829 0.000000 29 C 2.789065 2.426435 1.401078 0.000000 30 C 2.415408 2.789263 2.410127 1.384952 0.000000 31 C 3.716501 2.450422 1.429862 2.452866 3.717898 32 H 12.507409 13.754289 13.966782 12.958497 11.631181 33 H 9.554450 10.905075 11.459329 10.761137 9.391062 34 H 8.944209 10.223208 10.598834 9.768517 8.423519 35 H 11.124422 12.142174 12.048671 10.911878 9.773562 36 H 6.254763 7.323297 7.309162 6.213807 4.916880 37 H 2.889886 4.223026 5.269931 5.303990 4.313460 38 H 1.084950 2.130044 3.386068 3.873895 3.406019 39 H 2.148377 1.084533 2.156470 3.408025 3.873777 40 H 3.873712 3.408005 2.156637 1.084665 2.148189 41 H 3.393670 3.873430 3.397361 2.147877 1.084252 42 H 8.330781 9.478597 9.586856 8.565280 7.280418 43 H 7.751130 8.999938 9.357067 8.544012 7.219794 31 32 33 34 35 31 C 0.000000 32 H 15.324885 0.000000 33 H 12.878187 4.161671 0.000000 34 H 11.984977 5.185744 3.804491 0.000000 35 H 13.250811 6.129334 7.321578 4.266622 0.000000 36 H 8.625031 6.780992 5.438413 4.511668 5.821951 37 H 6.602214 10.718068 7.272214 6.973168 10.037722 38 H 4.578574 12.512828 9.286494 8.861722 11.410022 39 H 2.670257 14.644007 11.626835 11.039581 13.111130 40 H 2.673909 13.295742 11.387311 10.283643 11.027428 41 H 4.597785 10.875475 8.954319 7.867493 8.910931 42 H 10.908575 4.577730 3.834852 4.520472 6.147482 43 H 10.730740 5.130811 2.771619 4.496739 7.246557 36 37 38 39 40 36 H 0.000000 37 H 5.544701 0.000000 38 H 6.612462 2.220239 0.000000 39 H 8.326222 4.668477 2.454104 0.000000 40 H 6.534908 6.328922 4.958504 4.301871 0.000000 41 H 4.102495 4.793394 4.298598 4.957957 2.482394 42 H 2.681636 7.108052 8.503346 10.412800 8.900934 43 H 3.326455 6.095175 7.711769 9.823313 9.073901 41 42 43 41 H 0.000000 42 H 6.537050 0.000000 43 H 6.702021 1.783562 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): 0.3177097 0.0584339 0.0553671 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 2805.3615385715 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 : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.92D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-102033.chk" B after Tr= -0.000009 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= 36834048. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 2679. Iteration 1 A*A^-1 deviation from orthogonality is 1.80D-15 for 968 561. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 2679. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 3187 994. Error on total polarization charges = 0.00580 SCF Done: E(RPBE1PBE) = -1753.08832305 A.U. after 5 cycles NFock= 5 Conv=0.14D-08 -V/T= 2.0069 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 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 0.000000441 0.000000020 -0.000000007 2 9 -0.000000725 -0.000000422 0.000000335 3 9 -0.000000742 0.000000022 -0.000000216 4 8 -0.000000020 0.000000031 -0.000000072 5 1 0.000000019 -0.000000057 0.000000076 6 7 -0.000000523 0.000000355 -0.000000354 7 7 -0.000000677 0.000000379 -0.000000396 8 7 -0.000000420 0.000000303 -0.000000356 9 7 0.000000230 -0.000000016 0.000000040 10 7 0.000000997 -0.000000214 0.000000328 11 6 -0.000000732 0.000000373 -0.000000403 12 6 -0.000000312 0.000000319 -0.000000365 13 6 -0.000000271 0.000000305 -0.000000306 14 6 -0.000000209 0.000000051 -0.000000072 15 6 -0.000000442 0.000000091 0.000000006 16 6 -0.000000491 -0.000000205 0.000000122 17 6 -0.000000729 -0.000000356 0.000000205 18 6 -0.000000881 -0.000000241 0.000000218 19 6 -0.000000786 -0.000000275 0.000000203 20 6 -0.000000623 0.000000059 0.000000004 21 6 -0.000000095 0.000000073 -0.000000058 22 6 0.000000174 0.000000011 -0.000000034 23 6 0.000000629 -0.000000003 0.000000100 24 6 0.000000481 -0.000000069 0.000000122 25 6 0.000000612 -0.000000078 0.000000114 26 6 0.000000878 -0.000000084 0.000000174 27 6 0.000000977 -0.000000072 0.000000219 28 6 0.000000809 -0.000000136 0.000000233 29 6 0.000000533 -0.000000184 0.000000223 30 6 0.000000430 -0.000000101 0.000000169 31 6 0.000000960 -0.000000247 0.000000125 32 1 -0.000000930 0.000000381 -0.000000434 33 1 -0.000000112 0.000000350 -0.000000336 34 1 -0.000000325 -0.000000196 0.000000143 35 1 -0.000001082 -0.000000405 0.000000296 36 1 -0.000000230 0.000000060 -0.000000076 37 1 0.000000840 -0.000000062 0.000000122 38 1 0.000001012 -0.000000090 0.000000151 39 1 0.000001193 -0.000000144 0.000000218 40 1 0.000000421 -0.000000179 0.000000177 41 1 0.000000236 -0.000000092 0.000000105 42 1 -0.000000412 0.000000348 -0.000000358 43 1 -0.000000102 0.000000397 -0.000000384 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001193 RMS 0.000000411 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000136 RMS 0.000000021 Search for a local minimum. Step number 48 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 48 DE= -1.91D-11 DEPred=-4.52D-12 R= 4.23D+00 Trust test= 4.23D+00 RLast= 2.14D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 -1 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00074 0.00309 0.00421 0.00494 0.00868 Eigenvalues --- 0.01227 0.01497 0.01541 0.01707 0.01797 Eigenvalues --- 0.01830 0.01873 0.01976 0.02033 0.02071 Eigenvalues --- 0.02074 0.02075 0.02138 0.02142 0.02146 Eigenvalues --- 0.02179 0.02183 0.02210 0.02217 0.02222 Eigenvalues --- 0.02300 0.02308 0.02381 0.02489 0.02517 Eigenvalues --- 0.02545 0.03445 0.04067 0.04762 0.04869 Eigenvalues --- 0.05517 0.06185 0.06473 0.07230 0.07423 Eigenvalues --- 0.07880 0.08257 0.09477 0.12618 0.12839 Eigenvalues --- 0.15476 0.15665 0.15825 0.15932 0.15970 Eigenvalues --- 0.15988 0.16002 0.16007 0.16024 0.16097 Eigenvalues --- 0.16249 0.16445 0.19124 0.20912 0.22037 Eigenvalues --- 0.22532 0.22942 0.23239 0.23385 0.23667 Eigenvalues --- 0.23888 0.24392 0.24412 0.24880 0.24926 Eigenvalues --- 0.25067 0.25126 0.25269 0.25861 0.26064 Eigenvalues --- 0.27367 0.28402 0.32186 0.33550 0.34247 Eigenvalues --- 0.34387 0.34712 0.34955 0.35238 0.35317 Eigenvalues --- 0.35366 0.35383 0.35457 0.35551 0.35756 Eigenvalues --- 0.35836 0.35946 0.36455 0.36761 0.39514 Eigenvalues --- 0.40373 0.40664 0.41086 0.41904 0.42480 Eigenvalues --- 0.43294 0.43896 0.44682 0.45537 0.45840 Eigenvalues --- 0.46211 0.46640 0.46806 0.47254 0.49042 Eigenvalues --- 0.49240 0.50811 0.51636 0.52383 0.52453 Eigenvalues --- 0.53054 0.54373 0.54519 0.56041 0.56949 Eigenvalues --- 0.60336 0.66348 1.26786 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 48 47 46 45 44 43 42 41 40 39 RFO step: Lambda=-2.89932350D-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. RFO-DIIS uses 2 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 0.84370 0.15630 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000095 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34963 -0.00000 -0.00000 -0.00000 -0.00000 3.34963 R2 3.19905 0.00000 0.00000 0.00000 0.00000 3.19905 R3 2.53523 0.00000 -0.00000 0.00000 -0.00000 2.53523 R4 2.57473 -0.00000 -0.00000 -0.00000 -0.00000 2.57473 R5 1.82570 -0.00000 -0.00000 -0.00000 -0.00000 1.82570 R6 2.66165 0.00000 -0.00000 0.00000 -0.00000 2.66165 R7 2.56728 0.00000 0.00000 0.00000 0.00000 2.56728 R8 2.49074 -0.00000 -0.00000 -0.00000 -0.00000 2.49074 R9 2.55151 0.00000 0.00000 0.00000 0.00000 2.55151 R10 2.49369 -0.00000 0.00000 -0.00000 -0.00000 2.49369 R11 2.54650 -0.00000 -0.00000 0.00000 0.00000 2.54650 R12 2.71952 0.00000 0.00000 -0.00000 -0.00000 2.71952 R13 2.52869 0.00000 -0.00000 -0.00000 -0.00000 2.52869 R14 2.53698 0.00000 0.00000 0.00000 0.00000 2.53698 R15 2.19544 0.00000 0.00000 0.00000 0.00000 2.19544 R16 2.04366 0.00000 0.00000 0.00000 0.00000 2.04366 R17 2.04156 -0.00000 -0.00000 -0.00000 -0.00000 2.04156 R18 2.92169 0.00000 -0.00000 0.00000 0.00000 2.92169 R19 2.05654 0.00000 0.00000 0.00000 0.00000 2.05654 R20 2.06608 -0.00000 -0.00000 -0.00000 -0.00000 2.06608 R21 2.96324 0.00000 0.00000 0.00000 0.00000 2.96324 R22 2.78663 0.00000 -0.00000 -0.00000 -0.00000 2.78663 R23 2.64204 0.00000 0.00000 0.00000 0.00000 2.64204 R24 2.63674 -0.00000 -0.00000 -0.00000 -0.00000 2.63674 R25 2.62110 0.00000 0.00000 0.00000 0.00000 2.62110 R26 2.04756 0.00000 0.00000 0.00000 0.00000 2.04756 R27 2.64241 0.00000 0.00000 0.00000 0.00000 2.64241 R28 2.59762 0.00000 -0.00000 0.00000 0.00000 2.59762 R29 2.05770 0.00000 0.00000 0.00000 0.00000 2.05770 R30 2.57805 -0.00000 -0.00000 -0.00000 -0.00000 2.57805 R31 2.61849 -0.00000 0.00000 -0.00000 0.00000 2.61849 R32 2.05040 0.00000 0.00000 -0.00000 -0.00000 2.05040 R33 2.63972 -0.00000 -0.00000 -0.00000 -0.00000 2.63972 R34 2.04346 0.00000 0.00000 0.00000 0.00000 2.04346 R35 2.78015 -0.00000 0.00000 -0.00000 -0.00000 2.78015 R36 2.64716 -0.00000 0.00000 -0.00000 -0.00000 2.64716 R37 2.64797 -0.00000 0.00000 -0.00000 -0.00000 2.64797 R38 2.61788 -0.00000 -0.00000 -0.00000 -0.00000 2.61788 R39 2.05026 0.00000 -0.00000 0.00000 0.00000 2.05026 R40 2.64718 -0.00000 -0.00000 -0.00000 -0.00000 2.64718 R41 2.04947 -0.00000 -0.00000 -0.00000 -0.00000 2.04947 R42 2.64765 -0.00000 -0.00000 -0.00000 -0.00000 2.64765 R43 2.70205 -0.00000 -0.00000 -0.00000 -0.00000 2.70205 R44 2.61718 -0.00000 -0.00000 -0.00000 -0.00000 2.61718 R45 2.04972 -0.00000 -0.00000 -0.00000 -0.00000 2.04972 R46 2.04894 0.00000 -0.00000 0.00000 0.00000 2.04894 A1 1.55433 0.00000 0.00000 -0.00000 0.00000 1.55433 A2 1.89892 -0.00000 -0.00000 -0.00000 -0.00000 1.89892 A3 1.78666 0.00000 0.00000 0.00000 0.00000 1.78666 A4 1.78443 -0.00000 0.00000 -0.00000 -0.00000 1.78443 A5 1.91566 0.00000 -0.00000 0.00000 0.00000 1.91566 A6 2.10921 -0.00000 -0.00000 -0.00000 -0.00000 2.10921 A7 2.25738 -0.00000 0.00000 -0.00000 -0.00000 2.25738 A8 1.95915 0.00000 0.00000 0.00000 0.00000 1.95915 A9 2.01219 0.00000 -0.00000 0.00000 0.00000 2.01219 A10 2.15049 0.00000 0.00000 0.00000 0.00000 2.15049 A11 2.12049 -0.00000 0.00000 -0.00000 -0.00000 2.12048 A12 1.92582 -0.00000 0.00000 -0.00000 -0.00000 1.92582 A13 2.21596 0.00000 0.00000 0.00000 0.00000 2.21596 A14 2.14141 0.00000 -0.00000 0.00000 0.00000 2.14141 A15 1.95987 -0.00000 0.00000 -0.00000 -0.00000 1.95987 A16 1.87668 0.00000 -0.00000 -0.00000 -0.00000 1.87668 A17 1.91114 0.00000 0.00000 0.00000 0.00000 1.91114 A18 1.91981 -0.00000 -0.00000 -0.00000 -0.00000 1.91981 A19 1.88204 0.00000 -0.00000 0.00000 0.00000 1.88204 A20 1.91428 0.00000 -0.00000 0.00000 0.00000 1.91428 A21 1.83799 0.00000 0.00000 -0.00000 0.00000 1.83799 A22 1.94782 -0.00000 0.00000 0.00000 0.00000 1.94782 A23 1.95707 -0.00000 0.00000 0.00000 0.00000 1.95707 A24 1.92966 -0.00000 -0.00000 -0.00000 -0.00000 1.92966 A25 1.95192 -0.00000 0.00000 0.00000 0.00000 1.95192 A26 1.84173 0.00000 -0.00000 -0.00000 -0.00000 1.84173 A27 2.09250 -0.00000 -0.00000 -0.00000 -0.00000 2.09250 A28 2.11946 -0.00000 -0.00000 -0.00000 -0.00000 2.11946 A29 2.06944 0.00000 0.00000 0.00000 0.00000 2.06944 A30 2.08147 -0.00000 0.00000 0.00000 0.00000 2.08147 A31 2.13346 0.00000 -0.00000 -0.00000 -0.00000 2.13346 A32 2.06592 0.00000 -0.00000 0.00000 0.00000 2.06592 A33 2.06818 0.00000 0.00000 0.00000 0.00000 2.06818 A34 2.09065 0.00000 0.00000 0.00000 0.00000 2.09065 A35 2.12237 -0.00000 -0.00000 -0.00000 -0.00000 2.12237 A36 2.05277 -0.00000 -0.00000 -0.00000 -0.00000 2.05277 A37 2.07501 -0.00000 0.00000 0.00000 0.00000 2.07501 A38 2.15285 0.00000 0.00000 0.00000 0.00000 2.15285 A39 2.12601 0.00000 0.00000 0.00000 0.00000 2.12601 A40 2.06513 0.00000 0.00000 0.00000 0.00000 2.06513 A41 2.10840 0.00000 0.00000 0.00000 0.00000 2.10840 A42 2.10871 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0.00000 -0.00000 -0.00000 -0.00000 -2.88179 D6 -0.78735 -0.00000 -0.00000 -0.00000 -0.00000 -0.78735 D7 1.27476 0.00000 -0.00000 -0.00000 -0.00000 1.27476 D8 0.00288 0.00000 -0.00000 0.00000 0.00000 0.00288 D9 3.13743 0.00000 -0.00000 0.00000 0.00000 3.13743 D10 -0.00579 0.00000 0.00000 -0.00000 0.00000 -0.00579 D11 3.13507 -0.00000 0.00000 -0.00000 -0.00000 3.13507 D12 -0.00475 0.00000 0.00000 -0.00000 0.00000 -0.00475 D13 -3.10413 0.00000 0.00000 0.00000 0.00000 -3.10413 D14 0.00114 -0.00000 -0.00000 -0.00000 -0.00000 0.00114 D15 -3.13354 -0.00000 -0.00000 -0.00000 -0.00000 -3.13354 D16 0.00701 -0.00000 -0.00000 0.00000 -0.00000 0.00701 D17 -3.13388 -0.00000 -0.00000 0.00000 0.00000 -3.13388 D18 3.10174 -0.00000 -0.00000 -0.00000 -0.00000 3.10174 D19 -0.03916 -0.00000 -0.00000 -0.00000 -0.00000 -0.03916 D20 1.78405 -0.00000 0.00000 -0.00000 -0.00000 1.78405 D21 -0.33014 0.00000 0.00000 -0.00000 -0.00000 -0.33014 D22 -2.40900 -0.00000 0.00000 -0.00000 -0.00000 -2.40900 D23 -1.30616 -0.00000 0.00000 0.00000 0.00000 -1.30616 D24 2.86283 0.00000 -0.00000 0.00000 0.00000 2.86283 D25 0.78397 -0.00000 0.00000 0.00000 0.00000 0.78397 D26 0.00993 -0.00000 -0.00000 -0.00000 -0.00000 0.00993 D27 -3.08225 -0.00000 -0.00000 0.00000 -0.00000 -3.08225 D28 -0.01180 0.00000 0.00000 0.00000 0.00000 -0.01180 D29 3.14092 0.00000 -0.00000 0.00000 0.00000 3.14092 D30 1.14422 0.00000 -0.00000 -0.00000 -0.00000 1.14422 D31 -0.96217 0.00000 -0.00000 -0.00000 -0.00000 -0.96217 D32 -3.00899 0.00000 -0.00000 0.00000 0.00000 -3.00899 D33 -3.04972 -0.00000 -0.00000 -0.00000 -0.00000 -3.04972 D34 1.12707 -0.00000 -0.00000 -0.00000 -0.00000 1.12707 D35 -0.91975 -0.00000 -0.00000 -0.00000 -0.00000 -0.91975 D36 -0.96278 -0.00000 -0.00000 -0.00000 -0.00000 -0.96278 D37 -3.06917 -0.00000 -0.00000 -0.00000 -0.00000 -3.06918 D38 1.16719 -0.00000 -0.00000 0.00000 -0.00000 1.16719 D39 -0.05432 0.00000 0.00000 0.00000 0.00000 -0.05432 D40 -3.13074 0.00000 0.00000 0.00000 0.00000 -3.13074 D41 1.98528 0.00000 0.00000 0.00000 0.00000 1.98529 D42 -1.09113 0.00000 0.00000 0.00000 0.00000 -1.09113 D43 -2.18434 0.00000 0.00000 0.00000 0.00000 -2.18434 D44 1.02243 0.00000 0.00000 0.00000 0.00000 1.02243 D45 0.09719 -0.00000 -0.00000 0.00000 0.00000 0.09719 D46 -3.02818 -0.00000 -0.00000 0.00000 0.00000 -3.02818 D47 -1.96294 -0.00000 -0.00000 0.00000 0.00000 -1.96294 D48 1.19487 -0.00000 -0.00000 0.00000 0.00000 1.19487 D49 2.22124 -0.00000 -0.00000 0.00000 0.00000 2.22124 D50 -0.90413 -0.00000 -0.00000 0.00000 0.00000 -0.90413 D51 -3.10297 -0.00000 0.00000 0.00000 0.00000 -3.10297 D52 -0.03607 -0.00000 -0.00000 -0.00000 -0.00000 -0.03607 D53 -0.02470 -0.00000 0.00000 0.00000 0.00000 -0.02470 D54 3.04220 -0.00000 -0.00000 0.00000 0.00000 3.04220 D55 0.06360 0.00000 0.00000 -0.00000 -0.00000 0.06360 D56 -3.12434 0.00000 -0.00000 -0.00000 -0.00000 -3.12434 D57 -3.01365 0.00000 0.00000 -0.00000 -0.00000 -3.01365 D58 0.08159 0.00000 -0.00000 -0.00000 -0.00000 0.08159 D59 -3.14080 0.00000 0.00000 -0.00000 -0.00000 -3.14080 D60 -0.06692 0.00000 -0.00000 0.00000 0.00000 -0.06692 D61 0.07259 0.00000 0.00000 -0.00000 -0.00000 0.07259 D62 -3.13671 0.00000 0.00000 0.00000 0.00000 -3.13671 D63 -3.10948 -0.00000 -0.00000 -0.00000 -0.00000 -3.10948 D64 0.10618 0.00000 0.00000 0.00000 0.00000 0.10618 D65 0.10068 -0.00000 -0.00000 -0.00000 -0.00000 0.10068 D66 -2.96685 -0.00000 0.00000 -0.00000 0.00000 -2.96685 D67 -0.04310 0.00000 -0.00000 0.00000 0.00000 -0.04310 D68 3.02085 -0.00000 -0.00000 -0.00000 -0.00000 3.02085 D69 3.04658 -0.00000 -0.00000 0.00000 0.00000 3.04658 D70 -0.04751 -0.00000 0.00000 0.00000 0.00000 -0.04751 D71 0.08376 -0.00000 0.00000 0.00000 0.00000 0.08376 D72 -3.11384 -0.00000 0.00000 0.00000 0.00000 -3.11384 D73 -3.07378 -0.00000 0.00000 0.00000 0.00000 -3.07378 D74 0.01180 -0.00000 0.00000 0.00000 0.00000 0.01180 D75 0.00832 0.00000 -0.00000 -0.00000 -0.00000 0.00832 D76 3.13808 -0.00000 0.00000 -0.00000 0.00000 3.13808 D77 -3.12334 -0.00000 -0.00000 -0.00000 -0.00000 -3.12334 D78 0.00641 -0.00000 -0.00000 -0.00000 -0.00000 0.00641 D79 -3.06496 -0.00000 -0.00000 -0.00000 -0.00000 -3.06496 D80 0.07614 -0.00000 -0.00000 0.00000 -0.00000 0.07614 D81 0.08906 -0.00000 -0.00000 -0.00000 -0.00000 0.08905 D82 -3.05303 -0.00000 -0.00000 0.00000 -0.00000 -3.05303 D83 -3.13872 0.00000 -0.00000 0.00000 0.00000 -3.13872 D84 0.00993 -0.00000 -0.00000 -0.00000 -0.00000 0.00993 D85 0.00336 0.00000 -0.00000 -0.00000 -0.00000 0.00336 D86 -3.13117 -0.00000 -0.00000 -0.00000 -0.00000 -3.13117 D87 3.13903 0.00000 0.00000 -0.00000 -0.00000 3.13903 D88 -0.00164 -0.00000 0.00000 -0.00000 -0.00000 -0.00164 D89 -0.00304 0.00000 0.00000 -0.00000 0.00000 -0.00304 D90 3.13948 -0.00000 0.00000 -0.00000 0.00000 3.13948 D91 -0.00126 -0.00000 0.00000 0.00000 0.00000 -0.00126 D92 -3.14038 -0.00000 -0.00000 -0.00000 -0.00000 -3.14038 D93 3.13341 0.00000 0.00000 0.00000 0.00000 3.13341 D94 -0.00570 0.00000 0.00000 0.00000 0.00000 -0.00570 D95 -0.00119 0.00000 0.00000 -0.00000 0.00000 -0.00119 D96 -3.14159 0.00000 -0.00000 -0.00000 -0.00000 -3.14159 D97 3.13794 0.00000 0.00000 0.00000 0.00000 3.13794 D98 -0.00246 0.00000 0.00000 0.00000 0.00000 -0.00246 D99 0.00151 0.00000 -0.00000 0.00000 -0.00000 0.00151 D100 -3.14085 0.00000 0.00000 0.00000 0.00000 -3.14085 D101 -3.14129 0.00000 0.00000 0.00000 0.00000 -3.14129 D102 -0.00045 0.00000 0.00000 0.00000 0.00000 -0.00045 D103 0.00063 -0.00000 -0.00000 0.00000 -0.00000 0.00063 D104 3.14129 0.00000 -0.00000 0.00000 0.00000 3.14129 D105 -3.14020 -0.00000 -0.00000 -0.00000 -0.00000 -3.14020 D106 0.00046 0.00000 -0.00000 -0.00000 -0.00000 0.00046 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=-2.473597D-13 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,22) 1.7725 -DE/DX = 0.0 ! ! R2 R(1,23) 1.6929 -DE/DX = 0.0 ! ! R3 R(2,17) 1.3416 -DE/DX = 0.0 ! ! R4 R(3,20) 1.3625 -DE/DX = 0.0 ! ! R5 R(4,5) 0.9661 -DE/DX = 0.0 ! ! R6 R(4,14) 1.4085 -DE/DX = 0.0 ! ! R7 R(6,11) 1.3585 -DE/DX = 0.0 ! ! R8 R(6,12) 1.318 -DE/DX = 0.0 ! ! R9 R(7,8) 1.3502 -DE/DX = 0.0 ! ! R10 R(7,11) 1.3196 -DE/DX = 0.0 ! ! R11 R(8,12) 1.3475 -DE/DX = 0.0 ! ! R12 R(8,13) 1.4391 -DE/DX = 0.0 ! ! R13 R(9,22) 1.3381 -DE/DX = 0.0 ! ! R14 R(9,24) 1.3425 -DE/DX = 0.0 ! ! R15 R(10,31) 1.1618 -DE/DX = 0.0 ! ! R16 R(11,32) 1.0815 -DE/DX = 0.0 ! ! R17 R(12,33) 1.0803 -DE/DX = 0.0 ! ! R18 R(13,14) 1.5461 -DE/DX = 0.0 ! ! R19 R(13,42) 1.0883 -DE/DX = 0.0 ! ! R20 R(13,43) 1.0933 -DE/DX = 0.0 ! ! R21 R(14,15) 1.5681 -DE/DX = 0.0 ! ! R22 R(14,21) 1.4746 -DE/DX = 0.0 ! ! R23 R(15,16) 1.3981 -DE/DX = 0.0 ! ! R24 R(15,20) 1.3953 -DE/DX = 0.0 ! ! R25 R(16,17) 1.387 -DE/DX = 0.0 ! ! R26 R(16,34) 1.0835 -DE/DX = 0.0 ! ! R27 R(17,18) 1.3983 -DE/DX = 0.0 ! ! R28 R(18,19) 1.3746 -DE/DX = 0.0 ! ! R29 R(18,35) 1.0889 -DE/DX = 0.0 ! ! R30 R(19,20) 1.3642 -DE/DX = 0.0 ! ! R31 R(21,22) 1.3856 -DE/DX = 0.0 ! ! R32 R(21,36) 1.085 -DE/DX = 0.0 ! ! R33 R(23,24) 1.3969 -DE/DX = 0.0 ! ! R34 R(23,37) 1.0814 -DE/DX = 0.0 ! ! R35 R(24,25) 1.4712 -DE/DX = 0.0 ! ! R36 R(25,26) 1.4008 -DE/DX = 0.0 ! ! R37 R(25,30) 1.4012 -DE/DX = 0.0 ! ! R38 R(26,27) 1.3853 -DE/DX = 0.0 ! ! R39 R(26,38) 1.0849 -DE/DX = 0.0 ! ! R40 R(27,28) 1.4008 -DE/DX = 0.0 ! ! R41 R(27,39) 1.0845 -DE/DX = 0.0 ! ! R42 R(28,29) 1.4011 -DE/DX = 0.0 ! ! R43 R(28,31) 1.4299 -DE/DX = 0.0 ! ! R44 R(29,30) 1.385 -DE/DX = 0.0 ! ! R45 R(29,40) 1.0847 -DE/DX = 0.0 ! ! R46 R(30,41) 1.0843 -DE/DX = 0.0 ! ! A1 A(22,1,23) 89.0565 -DE/DX = 0.0 ! ! A2 A(5,4,14) 108.7999 -DE/DX = 0.0 ! ! A3 A(11,6,12) 102.368 -DE/DX = 0.0 ! ! A4 A(8,7,11) 102.2403 -DE/DX = 0.0 ! ! A5 A(7,8,12) 109.7592 -DE/DX = 0.0 ! ! A6 A(7,8,13) 120.8489 -DE/DX = 0.0 ! ! A7 A(12,8,13) 129.3385 -DE/DX = 0.0 ! ! A8 A(22,9,24) 112.2509 -DE/DX = 0.0 ! ! A9 A(6,11,7) 115.2899 -DE/DX = 0.0 ! ! A10 A(6,11,32) 123.214 -DE/DX = 0.0 ! ! A11 A(7,11,32) 121.4948 -DE/DX = 0.0 ! ! A12 A(6,12,8) 110.3413 -DE/DX = 0.0 ! ! A13 A(6,12,33) 126.9651 -DE/DX = 0.0 ! ! A14 A(8,12,33) 122.6936 -DE/DX = 0.0 ! ! A15 A(8,13,14) 112.2923 -DE/DX = 0.0 ! ! A16 A(8,13,42) 107.5258 -DE/DX = 0.0 ! ! A17 A(8,13,43) 109.5005 -DE/DX = 0.0 ! ! A18 A(14,13,42) 109.9968 -DE/DX = 0.0 ! ! A19 A(14,13,43) 107.8329 -DE/DX = 0.0 ! ! A20 A(42,13,43) 109.6801 -DE/DX = 0.0 ! ! A21 A(4,14,13) 105.3093 -DE/DX = 0.0 ! ! A22 A(4,14,15) 111.6021 -DE/DX = 0.0 ! ! A23 A(4,14,21) 112.132 -DE/DX = 0.0 ! ! A24 A(13,14,15) 110.5615 -DE/DX = 0.0 ! ! A25 A(13,14,21) 111.837 -DE/DX = 0.0 ! ! A26 A(15,14,21) 105.5231 -DE/DX = 0.0 ! ! A27 A(14,15,16) 119.8912 -DE/DX = 0.0 ! ! A28 A(14,15,20) 121.4359 -DE/DX = 0.0 ! ! A29 A(16,15,20) 118.5704 -DE/DX = 0.0 ! ! A30 A(15,16,17) 119.2593 -DE/DX = 0.0 ! ! A31 A(15,16,34) 122.2383 -DE/DX = 0.0 ! ! A32 A(17,16,34) 118.3684 -DE/DX = 0.0 ! ! A33 A(2,17,16) 118.4981 -DE/DX = 0.0 ! ! A34 A(2,17,18) 119.7855 -DE/DX = 0.0 ! ! A35 A(16,17,18) 121.6031 -DE/DX = 0.0 ! ! A36 A(17,18,19) 117.6152 -DE/DX = 0.0 ! ! A37 A(17,18,35) 118.8895 -DE/DX = 0.0 ! ! A38 A(19,18,35) 123.3492 -DE/DX = 0.0 ! ! A39 A(18,19,20) 121.8113 -DE/DX = 0.0 ! ! A40 A(3,20,15) 118.3233 -DE/DX = 0.0 ! ! A41 A(3,20,19) 120.8024 -DE/DX = 0.0 ! ! A42 A(15,20,19) 120.8202 -DE/DX = 0.0 ! ! A43 A(14,21,22) 127.8216 -DE/DX = 0.0 ! ! A44 A(14,21,36) 117.0984 -DE/DX = 0.0 ! ! A45 A(22,21,36) 115.0741 -DE/DX = 0.0 ! ! A46 A(1,22,9) 112.6263 -DE/DX = 0.0 ! ! A47 A(1,22,21) 125.4709 -DE/DX = 0.0 ! ! A48 A(9,22,21) 121.8354 -DE/DX = 0.0 ! ! A49 A(1,23,24) 111.4687 -DE/DX = 0.0 ! ! A50 A(1,23,37) 120.3841 -DE/DX = 0.0 ! ! A51 A(24,23,37) 128.1449 -DE/DX = 0.0 ! ! A52 A(9,24,23) 114.594 -DE/DX = 0.0 ! ! A53 A(9,24,25) 119.918 -DE/DX = 0.0 ! ! A54 A(23,24,25) 125.4845 -DE/DX = 0.0 ! ! A55 A(24,25,26) 121.7055 -DE/DX = 0.0 ! ! A56 A(24,25,30) 119.2083 -DE/DX = 0.0 ! ! A57 A(26,25,30) 119.0862 -DE/DX = 0.0 ! ! A58 A(25,26,27) 120.6903 -DE/DX = 0.0 ! ! A59 A(25,26,38) 120.6673 -DE/DX = 0.0 ! ! A60 A(27,26,38) 118.6412 -DE/DX = 0.0 ! ! A61 A(26,27,28) 119.7694 -DE/DX = 0.0 ! ! A62 A(26,27,39) 120.3918 -DE/DX = 0.0 ! ! A63 A(28,27,39) 119.8387 -DE/DX = 0.0 ! ! A64 A(27,28,29) 119.9929 -DE/DX = 0.0 ! ! A65 A(27,28,31) 119.9133 -DE/DX = 0.0 ! ! A66 A(29,28,31) 120.0938 -DE/DX = 0.0 ! ! A67 A(28,29,30) 119.7816 -DE/DX = 0.0 ! ! A68 A(28,29,40) 119.823 -DE/DX = 0.0 ! ! A69 A(30,29,40) 120.3953 -DE/DX = 0.0 ! ! A70 A(25,30,29) 120.6793 -DE/DX = 0.0 ! ! A71 A(25,30,41) 118.9223 -DE/DX = 0.0 ! ! A72 A(29,30,41) 120.3984 -DE/DX = 0.0 ! ! A73 L(10,31,28,39,-1) 179.9319 -DE/DX = 0.0 ! ! A74 L(10,31,28,39,-2) 179.9893 -DE/DX = 0.0 ! ! D1 D(23,1,22,9) -0.2532 -DE/DX = 0.0 ! ! D2 D(23,1,22,21) 176.7935 -DE/DX = 0.0 ! ! D3 D(22,1,23,24) -0.1189 -DE/DX = 0.0 ! ! D4 D(22,1,23,37) 179.3625 -DE/DX = 0.0 ! ! D5 D(5,4,14,13) -165.1143 -DE/DX = 0.0 ! ! D6 D(5,4,14,15) -45.112 -DE/DX = 0.0 ! ! D7 D(5,4,14,21) 73.0382 -DE/DX = 0.0 ! ! D8 D(12,6,11,7) 0.1653 -DE/DX = 0.0 ! ! D9 D(12,6,11,32) 179.7615 -DE/DX = 0.0 ! ! D10 D(11,6,12,8) -0.3318 -DE/DX = 0.0 ! ! D11 D(11,6,12,33) 179.6263 -DE/DX = 0.0 ! ! D12 D(11,7,8,12) -0.2724 -DE/DX = 0.0 ! ! D13 D(11,7,8,13) -177.8533 -DE/DX = 0.0 ! ! D14 D(8,7,11,6) 0.0652 -DE/DX = 0.0 ! ! D15 D(8,7,11,32) -179.5386 -DE/DX = 0.0 ! ! D16 D(7,8,12,6) 0.4018 -DE/DX = 0.0 ! ! D17 D(7,8,12,33) -179.5584 -DE/DX = 0.0 ! ! D18 D(13,8,12,6) 177.7163 -DE/DX = 0.0 ! ! D19 D(13,8,12,33) -2.2439 -DE/DX = 0.0 ! ! D20 D(7,8,13,14) 102.2186 -DE/DX = 0.0 ! ! D21 D(7,8,13,42) -18.9159 -DE/DX = 0.0 ! ! D22 D(7,8,13,43) -138.0257 -DE/DX = 0.0 ! ! D23 D(12,8,13,14) -74.8373 -DE/DX = 0.0 ! ! D24 D(12,8,13,42) 164.0282 -DE/DX = 0.0 ! ! D25 D(12,8,13,43) 44.9184 -DE/DX = 0.0 ! ! D26 D(24,9,22,1) 0.569 -DE/DX = 0.0 ! ! D27 D(24,9,22,21) -176.5999 -DE/DX = 0.0 ! ! D28 D(22,9,24,23) -0.6758 -DE/DX = 0.0 ! ! D29 D(22,9,24,25) 179.9614 -DE/DX = 0.0 ! ! D30 D(8,13,14,4) 65.559 -DE/DX = 0.0 ! ! D31 D(8,13,14,15) -55.1285 -DE/DX = 0.0 ! ! D32 D(8,13,14,21) -172.4024 -DE/DX = 0.0 ! ! D33 D(42,13,14,4) -174.7361 -DE/DX = 0.0 ! ! D34 D(42,13,14,15) 64.5764 -DE/DX = 0.0 ! ! D35 D(42,13,14,21) -52.6975 -DE/DX = 0.0 ! ! D36 D(43,13,14,4) -55.1632 -DE/DX = 0.0 ! ! D37 D(43,13,14,15) -175.8508 -DE/DX = 0.0 ! ! D38 D(43,13,14,21) 66.8753 -DE/DX = 0.0 ! ! D39 D(4,14,15,16) -3.1125 -DE/DX = 0.0 ! ! D40 D(4,14,15,20) -179.3782 -DE/DX = 0.0 ! ! D41 D(13,14,15,16) 113.7484 -DE/DX = 0.0 ! ! D42 D(13,14,15,20) -62.5173 -DE/DX = 0.0 ! ! D43 D(21,14,15,16) -125.1535 -DE/DX = 0.0 ! ! D44 D(21,14,15,20) 58.5808 -DE/DX = 0.0 ! ! D45 D(4,14,21,22) 5.5685 -DE/DX = 0.0 ! ! D46 D(4,14,21,36) -173.5019 -DE/DX = 0.0 ! ! D47 D(13,14,21,22) -112.4684 -DE/DX = 0.0 ! ! D48 D(13,14,21,36) 68.4612 -DE/DX = 0.0 ! ! D49 D(15,14,21,22) 127.2674 -DE/DX = 0.0 ! ! D50 D(15,14,21,36) -51.803 -DE/DX = 0.0 ! ! D51 D(14,15,16,17) -177.7873 -DE/DX = 0.0 ! ! D52 D(14,15,16,34) -2.0668 -DE/DX = 0.0 ! ! D53 D(20,15,16,17) -1.4152 -DE/DX = 0.0 ! ! D54 D(20,15,16,34) 174.3053 -DE/DX = 0.0 ! ! D55 D(14,15,20,3) 3.6439 -DE/DX = 0.0 ! ! D56 D(14,15,20,19) -179.0116 -DE/DX = 0.0 ! ! D57 D(16,15,20,3) -172.6697 -DE/DX = 0.0 ! ! D58 D(16,15,20,19) 4.6747 -DE/DX = 0.0 ! ! D59 D(15,16,17,2) -179.9545 -DE/DX = 0.0 ! ! D60 D(15,16,17,18) -3.834 -DE/DX = 0.0 ! ! D61 D(34,16,17,2) 4.1589 -DE/DX = 0.0 ! ! D62 D(34,16,17,18) -179.7205 -DE/DX = 0.0 ! ! D63 D(2,17,18,19) -178.1601 -DE/DX = 0.0 ! ! D64 D(2,17,18,35) 6.0836 -DE/DX = 0.0 ! ! D65 D(16,17,18,19) 5.7683 -DE/DX = 0.0 ! ! D66 D(16,17,18,35) -169.988 -DE/DX = 0.0 ! ! D67 D(17,18,19,20) -2.4697 -DE/DX = 0.0 ! ! D68 D(35,18,19,20) 173.0819 -DE/DX = 0.0 ! ! D69 D(18,19,20,3) 174.5562 -DE/DX = 0.0 ! ! D70 D(18,19,20,15) -2.7222 -DE/DX = 0.0 ! ! D71 D(14,21,22,1) 4.7988 -DE/DX = 0.0 ! ! D72 D(14,21,22,9) -178.4102 -DE/DX = 0.0 ! ! D73 D(36,21,22,1) -176.1148 -DE/DX = 0.0 ! ! D74 D(36,21,22,9) 0.6762 -DE/DX = 0.0 ! ! D75 D(1,23,24,9) 0.4769 -DE/DX = 0.0 ! ! D76 D(1,23,24,25) 179.7986 -DE/DX = 0.0 ! ! D77 D(37,23,24,9) -178.9542 -DE/DX = 0.0 ! ! D78 D(37,23,24,25) 0.3674 -DE/DX = 0.0 ! ! D79 D(9,24,25,26) -175.6091 -DE/DX = 0.0 ! ! D80 D(9,24,25,30) 4.3627 -DE/DX = 0.0 ! ! D81 D(23,24,25,26) 5.1025 -DE/DX = 0.0 ! ! D82 D(23,24,25,30) -174.9257 -DE/DX = 0.0 ! ! D83 D(24,25,26,27) -179.8356 -DE/DX = 0.0 ! ! D84 D(24,25,26,38) 0.5688 -DE/DX = 0.0 ! ! D85 D(30,25,26,27) 0.1926 -DE/DX = 0.0 ! ! D86 D(30,25,26,38) -179.403 -DE/DX = 0.0 ! ! D87 D(24,25,30,29) 179.8531 -DE/DX = 0.0 ! ! D88 D(24,25,30,41) -0.0938 -DE/DX = 0.0 ! ! D89 D(26,25,30,29) -0.1744 -DE/DX = 0.0 ! ! D90 D(26,25,30,41) 179.8787 -DE/DX = 0.0 ! ! D91 D(25,26,27,28) -0.0724 -DE/DX = 0.0 ! ! D92 D(25,26,27,39) -179.9304 -DE/DX = 0.0 ! ! D93 D(38,26,27,28) 179.5313 -DE/DX = 0.0 ! ! D94 D(38,26,27,39) -0.3267 -DE/DX = 0.0 ! ! D95 D(26,27,28,29) -0.0683 -DE/DX = 0.0 ! ! D96 D(26,27,28,31) -179.9997 -DE/DX = 0.0 ! ! D97 D(39,27,28,29) 179.7905 -DE/DX = 0.0 ! ! D98 D(39,27,28,31) -0.1409 -DE/DX = 0.0 ! ! D99 D(27,28,29,30) 0.0863 -DE/DX = 0.0 ! ! D100 D(27,28,29,40) -179.9572 -DE/DX = 0.0 ! ! D101 D(31,28,29,30) -179.9825 -DE/DX = 0.0 ! ! D102 D(31,28,29,40) -0.026 -DE/DX = 0.0 ! ! D103 D(28,29,30,25) 0.0363 -DE/DX = 0.0 ! ! D104 D(28,29,30,41) 179.9824 -DE/DX = 0.0 ! ! D105 D(40,29,30,25) -179.9199 -DE/DX = 0.0 ! ! D106 D(40,29,30,41) 0.0262 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.191404 5.345260 7.724054 2 9 0 -0.334191 7.412735 1.482933 3 9 0 2.978266 10.160498 4.813258 4 8 0 2.743905 5.924565 5.047905 5 1 0 1.795059 5.746328 5.011789 6 7 0 5.128402 6.101764 1.595807 7 7 0 4.904538 8.157287 2.514192 8 7 0 4.749501 7.197761 3.451380 9 7 0 1.894240 7.714411 8.751845 10 7 0 -0.119095 9.172625 15.934202 11 6 0 5.129642 7.449345 1.423548 12 6 0 4.881044 5.982164 2.884895 13 6 0 4.434565 7.540341 4.813174 14 6 0 2.941061 7.315867 5.144027 15 6 0 2.029994 8.099024 4.136308 16 6 0 1.211854 7.396921 3.246140 17 6 0 0.446073 8.101752 2.329278 18 6 0 0.411176 9.499611 2.324508 19 6 0 1.256958 10.161027 3.182825 20 6 0 2.069578 9.491092 4.050008 21 6 0 2.590795 7.835698 6.478790 22 6 0 2.218868 7.113335 7.601234 23 6 0 1.743240 5.493101 9.349811 24 6 0 1.636306 6.832742 9.730860 25 6 0 1.262153 7.312343 11.070411 26 6 0 1.073395 6.430194 12.142077 27 6 0 0.717860 6.904550 13.394156 28 6 0 0.546158 8.280423 13.593687 29 6 0 0.735404 9.171507 12.529181 30 6 0 1.090400 8.686946 11.281275 31 6 0 0.179220 8.773390 14.884751 32 1 0 5.307531 7.924294 0.468387 33 1 0 4.788315 5.063700 3.446125 34 1 0 1.203760 6.314432 3.199567 35 1 0 -0.324406 10.005355 1.700950 36 1 0 2.608459 8.912610 6.610056 37 1 0 1.569916 4.611623 9.951710 38 1 0 1.209065 5.361901 12.009945 39 1 0 0.574056 6.217323 14.220747 40 1 0 0.602405 10.236366 12.686933 41 1 0 1.239111 9.367512 10.450422 42 1 0 4.694093 8.587509 4.956087 43 1 0 5.024924 6.918767 5.491759 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.043058 0.000000 3 F 5.681409 5.441841 0.000000 4 O 2.793318 4.939468 4.248895 0.000000 5 H 2.770257 4.445609 4.574308 0.966117 0.000000 6 N 6.837665 5.618835 5.607887 4.199310 4.786068 7 N 6.512393 5.390931 3.606810 4.009125 4.660427 8 N 5.313320 5.455724 3.710768 2.862226 3.642838 9 N 2.599526 7.608810 4.761400 4.200553 4.227434 10 N 9.348457 14.559624 11.586412 11.715722 11.606145 11 C 7.263387 5.464278 4.844471 4.599201 5.186057 12 C 5.572905 5.586655 4.979721 3.041265 3.755343 13 C 4.280581 5.817888 2.997671 2.350353 3.197643 14 C 3.331940 4.913275 2.864038 1.408486 1.947887 15 C 4.525615 3.619498 2.367943 2.463523 2.521278 16 C 5.022007 2.345080 3.635029 2.785923 2.486384 17 C 6.304605 1.341587 4.101292 4.172661 3.816235 18 C 7.041516 2.370416 3.636014 5.063543 4.819103 19 C 6.684876 3.602013 2.370909 4.861804 4.808766 20 C 5.540883 4.085039 1.362487 3.764389 3.876034 21 C 2.812913 5.804569 2.885971 2.392343 2.674089 22 C 1.772548 6.636366 4.199369 2.865018 2.958639 23 C 1.692865 8.359932 6.624967 4.437779 4.345715 24 C 2.558907 8.499856 6.087498 4.897104 4.845114 25 C 3.991369 9.719985 7.085831 6.355477 6.280389 26 C 4.684650 10.796482 8.441285 7.305719 7.199268 27 C 6.062406 11.968387 9.452114 8.644370 8.530294 28 C 6.765693 12.173670 9.302998 9.132937 9.034952 29 C 6.312634 11.236409 8.095925 8.399178 8.328619 30 C 5.003288 9.983014 6.897147 7.015677 6.960619 31 C 8.190026 13.480493 10.544843 10.557317 10.452244 32 H 8.307008 5.755000 5.413316 5.616323 6.141946 33 H 5.012375 5.967592 5.578770 2.736129 3.446283 34 H 4.731355 2.553115 4.532670 2.437292 1.989102 35 H 8.020198 2.601789 4.540724 6.104874 5.795956 36 H 3.760441 6.098869 2.218663 3.374474 3.638876 37 H 2.426298 9.120967 7.692669 5.210506 5.073565 38 H 4.397059 10.835384 8.828869 7.151387 7.033162 39 H 6.751542 12.825982 10.479967 9.430534 9.301482 40 H 7.146888 11.592226 8.224672 9.029529 8.971660 41 H 4.951612 9.311943 5.952404 6.580690 6.557498 42 H 4.943407 6.223064 2.332114 3.301959 4.059533 43 H 3.935468 6.710798 3.893327 2.527547 3.469440 6 7 8 9 10 6 N 0.000000 7 N 2.262459 0.000000 8 N 2.188132 1.350203 0.000000 9 N 8.016814 6.940198 6.042712 0.000000 10 N 15.574209 14.365392 13.543418 7.600406 0.000000 11 C 1.358547 1.319605 2.078437 8.015112 15.526687 12 C 1.318043 2.206611 1.347547 6.807553 14.334045 13 C 3.591986 2.426276 1.439107 4.690062 12.127549 14 C 4.341471 3.388106 2.479810 3.777701 11.368377 15 C 4.476977 3.301160 2.945695 4.633523 12.039996 16 C 4.443014 3.840550 3.549188 5.556910 12.880663 17 C 5.144136 4.462644 4.538261 6.595195 13.658702 18 C 5.859060 4.693412 5.038791 6.833527 13.623946 19 C 5.829607 4.215078 4.588129 6.116048 12.863440 20 C 5.183343 3.489235 3.577668 5.029375 12.088250 21 C 5.769705 4.601616 3.772558 2.380478 9.926515 22 C 6.749357 5.846423 4.861330 1.338126 8.896353 23 C 8.482591 7.988578 6.836297 2.305337 7.769260 24 C 8.883025 8.032189 7.018340 1.342512 6.858421 25 C 10.304441 9.337547 8.379998 2.436584 5.387482 26 C 11.303749 10.505078 9.467372 3.717078 4.829408 27 C 12.621346 11.724813 10.733075 4.857036 3.506636 28 C 13.026612 11.906546 11.032074 5.057779 2.591640 29 C 12.176223 10.895427 10.120036 4.211211 3.510604 30 C 10.807261 9.575486 8.770060 2.826658 4.832028 31 C 14.430108 13.256656 12.413382 6.455638 1.161778 32 H 2.150530 2.098097 3.120496 8.961601 16.437702 33 H 2.148700 3.232999 2.134420 6.599439 14.032748 34 H 4.245007 4.190658 3.662780 5.767538 13.118313 35 H 6.706876 5.605227 6.057320 7.738601 14.259070 36 H 6.276436 4.755901 4.183540 2.555983 9.718378 37 H 9.203502 8.888651 7.684541 3.342477 7.710104 38 H 11.151810 10.565985 9.442146 4.076639 5.628980 39 H 13.421792 12.631704 11.592017 5.821773 3.485714 40 H 12.672515 11.239020 10.570098 4.849125 3.492401 41 H 10.207639 8.825177 8.125100 2.459086 5.652836 42 H 4.202264 2.488418 2.049051 4.796796 12.001174 43 H 3.982039 3.227124 2.077701 4.589378 11.856873 11 12 13 14 15 11 C 0.000000 12 C 2.085654 0.000000 13 C 3.461354 2.519031 0.000000 14 C 4.318525 3.262817 1.546093 0.000000 15 C 4.170008 3.765052 2.559733 1.568080 0.000000 16 C 4.321302 3.949050 3.586368 2.568795 1.398107 17 C 4.814748 4.946750 4.732123 3.842577 2.402951 18 C 5.222953 5.715434 5.120533 4.372499 2.804432 19 C 5.044398 5.539464 4.429810 3.844145 2.399702 20 C 4.520067 4.644825 3.159274 2.586109 1.395302 21 C 5.670140 4.647248 2.502199 1.474620 2.423027 22 C 6.837347 5.532683 3.586771 2.569134 3.607349 23 C 8.838565 7.202786 5.658223 4.737707 5.835552 24 C 9.032996 7.623584 5.702156 4.793207 5.749562 25 C 10.394142 9.048117 7.019202 6.159608 7.020700 26 C 11.505592 10.019697 8.138962 7.296937 8.233614 27 C 12.769341 11.341405 9.372907 8.554323 9.426357 28 C 13.031166 11.779281 9.631451 8.835309 9.574794 29 C 12.066907 10.971348 8.710985 7.927725 8.559585 30 C 10.724826 9.601251 7.371192 6.555197 7.230424 31 C 14.403602 13.186911 11.002956 10.229068 10.927450 32 H 1.081460 3.129421 4.448221 5.275602 4.922035 33 H 3.146207 1.080349 2.850914 3.371568 4.159072 34 H 4.455874 3.705650 3.813749 2.793209 2.178283 35 H 6.029658 6.684647 6.197583 5.454485 3.886936 36 H 5.949569 5.256327 2.906298 2.193046 2.667578 37 H 9.667153 7.923498 6.571770 5.683907 6.796509 38 H 11.480425 9.855694 8.181869 7.345654 8.376152 39 H 13.639631 12.128766 10.254576 9.444382 10.361296 40 H 12.455007 11.510210 9.162428 8.419861 8.928573 41 H 10.014991 9.053257 6.732611 5.938326 6.488651 42 H 3.736836 3.333557 1.088274 2.173824 2.829854 43 H 4.104000 2.773745 1.093324 2.149672 3.492830 16 17 18 19 20 16 C 0.000000 17 C 1.387027 0.000000 18 C 2.431419 1.398303 0.000000 19 C 2.765200 2.372065 1.374601 0.000000 20 C 2.401551 2.743528 2.393265 1.364247 0.000000 21 C 3.541756 4.678576 4.977691 4.248489 2.985127 22 C 4.478990 5.649185 6.066787 5.453076 4.276357 23 C 6.415738 7.601025 8.196426 7.749691 6.646678 24 C 6.523040 7.603319 7.966630 7.355144 6.287021 25 C 7.824890 8.814565 9.055337 8.386241 7.394927 26 C 8.949381 9.973899 10.307498 9.706750 8.708792 27 C 10.171957 11.132776 11.373897 10.731568 9.789303 28 C 10.406511 11.266270 11.335742 10.603205 9.740038 29 C 9.463140 10.259927 10.215093 9.413051 8.589443 30 C 8.138938 8.994212 9.019171 8.233197 7.341435 31 C 11.765130 12.576256 12.583359 11.833095 11.021806 32 H 4.976807 5.208472 5.468189 5.364540 5.076140 33 H 4.274925 5.415918 6.332035 6.206653 5.230487 34 H 1.083521 2.127441 3.396953 3.847000 3.400597 35 H 3.398770 2.147589 1.088890 2.172764 3.393184 36 H 3.945093 4.863997 4.851654 3.889860 2.679344 37 H 7.269853 8.458457 9.132871 8.758518 7.673915 38 H 8.996978 10.089810 10.562433 10.047485 9.008402 39 H 11.056231 12.040535 12.341817 11.741161 10.788794 40 H 9.877371 10.576485 10.390343 9.526919 8.792298 41 H 7.468980 8.257363 8.169052 7.310810 6.455250 42 H 4.058006 5.018143 5.108866 4.175441 2.919849 43 H 4.450949 5.689167 6.162703 5.480967 4.174874 21 22 23 24 25 21 C 0.000000 22 C 1.385647 0.000000 23 C 3.801166 2.430822 0.000000 24 C 3.534533 2.225627 1.396879 0.000000 25 C 4.808552 3.604177 2.549814 1.471191 0.000000 26 C 6.029159 4.732657 3.020527 2.508561 1.400816 27 C 7.224763 5.987868 4.404580 3.777359 2.421227 28 C 7.416203 6.330051 5.216575 4.266806 2.795845 29 C 6.467928 5.542688 4.965360 3.756600 2.421150 30 C 5.102907 4.158412 3.789115 2.477876 1.401248 31 C 8.795177 7.743743 6.621330 5.696649 4.225706 32 H 6.596473 7.815050 9.873933 10.023113 11.364087 33 H 4.659412 5.297923 6.656603 7.250004 8.695973 34 H 3.871876 4.587305 6.228251 6.566089 7.934067 35 H 6.002797 7.045948 9.118150 8.853775 9.877058 36 H 1.085026 2.090839 4.466307 3.874319 4.926272 37 H 4.847476 3.493485 1.081355 2.233059 2.939405 38 H 6.214703 4.850150 2.716408 2.745932 2.165588 39 H 8.162368 6.879403 5.061374 4.654696 3.405461 40 H 6.946793 6.183090 5.910706 4.625146 3.405631 41 H 4.466247 3.762859 4.059132 2.664694 2.146774 42 H 2.703277 3.911104 6.130881 5.935295 7.126656 43 H 2.782082 3.515921 5.261800 5.427717 6.740528 26 27 28 29 30 26 C 0.000000 27 C 1.385324 0.000000 28 C 2.410083 1.400829 0.000000 29 C 2.789065 2.426435 1.401078 0.000000 30 C 2.415408 2.789263 2.410127 1.384952 0.000000 31 C 3.716501 2.450422 1.429862 2.452866 3.717898 32 H 12.507409 13.754289 13.966782 12.958497 11.631181 33 H 9.554450 10.905075 11.459329 10.761137 9.391062 34 H 8.944209 10.223208 10.598834 9.768517 8.423519 35 H 11.124422 12.142174 12.048671 10.911878 9.773562 36 H 6.254763 7.323297 7.309162 6.213807 4.916880 37 H 2.889886 4.223026 5.269931 5.303990 4.313460 38 H 1.084950 2.130044 3.386068 3.873895 3.406019 39 H 2.148377 1.084533 2.156470 3.408025 3.873777 40 H 3.873712 3.408005 2.156637 1.084665 2.148189 41 H 3.393670 3.873430 3.397361 2.147877 1.084252 42 H 8.330781 9.478597 9.586856 8.565280 7.280418 43 H 7.751130 8.999938 9.357067 8.544012 7.219794 31 32 33 34 35 31 C 0.000000 32 H 15.324885 0.000000 33 H 12.878187 4.161671 0.000000 34 H 11.984977 5.185744 3.804491 0.000000 35 H 13.250811 6.129334 7.321578 4.266622 0.000000 36 H 8.625031 6.780992 5.438413 4.511668 5.821951 37 H 6.602214 10.718068 7.272214 6.973168 10.037722 38 H 4.578574 12.512828 9.286494 8.861722 11.410022 39 H 2.670257 14.644007 11.626835 11.039581 13.111130 40 H 2.673909 13.295742 11.387311 10.283643 11.027428 41 H 4.597785 10.875475 8.954319 7.867493 8.910931 42 H 10.908575 4.577730 3.834852 4.520472 6.147482 43 H 10.730740 5.130811 2.771619 4.496739 7.246557 36 37 38 39 40 36 H 0.000000 37 H 5.544701 0.000000 38 H 6.612462 2.220239 0.000000 39 H 8.326222 4.668477 2.454104 0.000000 40 H 6.534908 6.328922 4.958504 4.301871 0.000000 41 H 4.102495 4.793394 4.298598 4.957957 2.482394 42 H 2.681636 7.108052 8.503346 10.412800 8.900934 43 H 3.326455 6.095175 7.711769 9.823313 9.073901 41 42 43 41 H 0.000000 42 H 6.537050 0.000000 43 H 6.702021 1.783562 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): 0.3177097 0.0584339 0.0553671 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -89.11794 -24.79920 -24.79826 -19.27763 -14.49702 Alpha occ. eigenvalues -- -14.43945 -14.42573 -14.41230 -14.39371 -10.35476 Alpha occ. eigenvalues -- -10.34320 -10.32981 -10.32382 -10.32126 -10.31725 Alpha occ. eigenvalues -- -10.30312 -10.30282 -10.30275 -10.30135 -10.29024 Alpha occ. eigenvalues -- -10.28935 -10.28359 -10.28055 -10.27908 -10.27735 Alpha occ. eigenvalues -- -10.27590 -10.26950 -10.25855 -10.25165 -10.23675 Alpha occ. eigenvalues -- -8.08546 -6.02228 -6.01864 -6.01644 -1.25890 Alpha occ. eigenvalues -- -1.25204 -1.12146 -1.10982 -1.03545 -0.94671 Alpha occ. eigenvalues -- -0.94119 -0.92040 -0.90387 -0.87908 -0.86763 Alpha occ. eigenvalues -- -0.86542 -0.83765 -0.80575 -0.80345 -0.77823 Alpha occ. eigenvalues -- -0.77007 -0.74704 -0.69843 -0.68783 -0.66107 Alpha occ. eigenvalues -- -0.65688 -0.64193 -0.63621 -0.62752 -0.61604 Alpha occ. eigenvalues -- -0.60321 -0.59307 -0.57554 -0.56838 -0.55693 Alpha occ. eigenvalues -- -0.54849 -0.53971 -0.52649 -0.52041 -0.51457 Alpha occ. eigenvalues -- -0.50118 -0.48954 -0.48648 -0.48137 -0.47844 Alpha occ. eigenvalues -- -0.47445 -0.46556 -0.46254 -0.45516 -0.45441 Alpha occ. eigenvalues -- -0.44483 -0.44309 -0.43851 -0.43341 -0.43072 Alpha occ. eigenvalues -- -0.42454 -0.40721 -0.40558 -0.39362 -0.39117 Alpha occ. eigenvalues -- -0.38508 -0.38277 -0.37945 -0.36723 -0.35522 Alpha occ. eigenvalues -- -0.34661 -0.34182 -0.34012 -0.33141 -0.32543 Alpha occ. eigenvalues -- -0.30623 -0.29731 -0.29405 -0.28194 -0.27461 Alpha occ. eigenvalues -- -0.27143 -0.24996 -0.19820 Alpha virt. eigenvalues -- -0.15955 -0.07742 -0.02969 -0.01896 -0.00062 Alpha virt. eigenvalues -- 0.00413 0.01110 0.01143 0.03268 0.03500 Alpha virt. eigenvalues -- 0.05716 0.06287 0.07905 0.09989 0.10169 Alpha virt. eigenvalues -- 0.10598 0.11366 0.12579 0.13851 0.14204 Alpha virt. eigenvalues -- 0.14633 0.15185 0.15686 0.16463 0.16882 Alpha virt. eigenvalues -- 0.17564 0.17566 0.17851 0.18306 0.19036 Alpha virt. eigenvalues -- 0.19911 0.20281 0.20836 0.21850 0.22399 Alpha virt. eigenvalues -- 0.23292 0.23892 0.25008 0.25774 0.26900 Alpha virt. eigenvalues -- 0.27334 0.28461 0.29346 0.30072 0.31304 Alpha virt. eigenvalues -- 0.32095 0.32952 0.34077 0.34748 0.35238 Alpha virt. eigenvalues -- 0.36168 0.37174 0.38658 0.40210 0.40543 Alpha virt. eigenvalues -- 0.41394 0.43877 0.44629 0.45379 0.47132 Alpha virt. eigenvalues -- 0.48093 0.48569 0.49617 0.49775 0.50136 Alpha virt. eigenvalues -- 0.50791 0.51650 0.52463 0.53331 0.53841 Alpha virt. eigenvalues -- 0.53991 0.54248 0.54770 0.55130 0.55852 Alpha virt. eigenvalues -- 0.56492 0.56705 0.57725 0.57756 0.58058 Alpha virt. eigenvalues -- 0.58861 0.59563 0.59666 0.60117 0.60141 Alpha virt. eigenvalues -- 0.60906 0.61770 0.62481 0.62828 0.62844 Alpha virt. eigenvalues -- 0.64171 0.64692 0.65328 0.65965 0.66659 Alpha virt. eigenvalues -- 0.66750 0.67058 0.67349 0.67871 0.68859 Alpha virt. eigenvalues -- 0.70757 0.70845 0.71333 0.71909 0.72581 Alpha virt. eigenvalues -- 0.72934 0.73230 0.74191 0.74874 0.75945 Alpha virt. eigenvalues -- 0.76507 0.77374 0.77755 0.78046 0.78651 Alpha virt. eigenvalues -- 0.79194 0.79382 0.79987 0.80539 0.81180 Alpha virt. eigenvalues -- 0.82175 0.82835 0.83372 0.83624 0.84124 Alpha virt. eigenvalues -- 0.84821 0.85192 0.85938 0.86512 0.86931 Alpha virt. eigenvalues -- 0.87364 0.88040 0.88578 0.88872 0.89247 Alpha virt. eigenvalues -- 0.90381 0.90528 0.90830 0.91910 0.92839 Alpha virt. eigenvalues -- 0.93251 0.94388 0.94833 0.95453 0.96636 Alpha virt. eigenvalues -- 0.97512 0.98557 0.99241 0.99939 1.01088 Alpha virt. eigenvalues -- 1.01736 1.02872 1.04345 1.05659 1.06367 Alpha virt. eigenvalues -- 1.07925 1.10462 1.11372 1.11805 1.12939 Alpha virt. eigenvalues -- 1.13438 1.15527 1.16513 1.16713 1.18237 Alpha virt. eigenvalues -- 1.19728 1.20635 1.21621 1.22659 1.22971 Alpha virt. eigenvalues -- 1.23986 1.24405 1.25158 1.25834 1.27955 Alpha virt. eigenvalues -- 1.28148 1.29719 1.30344 1.30851 1.31549 Alpha virt. eigenvalues -- 1.31994 1.33810 1.34973 1.35676 1.35962 Alpha virt. eigenvalues -- 1.36483 1.36828 1.37265 1.37897 1.38648 Alpha virt. eigenvalues -- 1.39315 1.40551 1.41465 1.42570 1.42988 Alpha virt. eigenvalues -- 1.43994 1.44800 1.46215 1.46991 1.47528 Alpha virt. eigenvalues -- 1.47789 1.49167 1.50131 1.50229 1.51079 Alpha virt. eigenvalues -- 1.52261 1.52325 1.53575 1.54520 1.55462 Alpha virt. eigenvalues -- 1.58113 1.58868 1.61786 1.62569 1.64279 Alpha virt. eigenvalues -- 1.66721 1.67230 1.69058 1.70729 1.72083 Alpha virt. eigenvalues -- 1.72967 1.74950 1.75972 1.76649 1.77215 Alpha virt. eigenvalues -- 1.77676 1.78755 1.79452 1.80262 1.81107 Alpha virt. eigenvalues -- 1.82001 1.82482 1.83556 1.83888 1.84719 Alpha virt. eigenvalues -- 1.85826 1.87312 1.88249 1.88744 1.88969 Alpha virt. eigenvalues -- 1.89506 1.91412 1.91630 1.92231 1.92523 Alpha virt. eigenvalues -- 1.93381 1.93496 1.95135 1.95611 1.96199 Alpha virt. eigenvalues -- 1.96403 1.97254 1.97357 1.98768 2.00149 Alpha virt. eigenvalues -- 2.00684 2.01567 2.02778 2.03209 2.03767 Alpha virt. eigenvalues -- 2.05039 2.05422 2.06319 2.06571 2.07506 Alpha virt. eigenvalues -- 2.08849 2.09851 2.10433 2.11075 2.11912 Alpha virt. eigenvalues -- 2.13273 2.13545 2.15489 2.16690 2.17268 Alpha virt. eigenvalues -- 2.19466 2.20431 2.22457 2.23264 2.24776 Alpha virt. eigenvalues -- 2.24947 2.25920 2.26816 2.28028 2.28567 Alpha virt. eigenvalues -- 2.28796 2.30362 2.31059 2.31464 2.31852 Alpha virt. eigenvalues -- 2.32730 2.33130 2.34802 2.36055 2.37018 Alpha virt. eigenvalues -- 2.38265 2.39100 2.39277 2.40003 2.40613 Alpha virt. eigenvalues -- 2.42104 2.43187 2.43929 2.44871 2.45317 Alpha virt. eigenvalues -- 2.47578 2.47856 2.48758 2.49575 2.49911 Alpha virt. eigenvalues -- 2.50493 2.51830 2.52364 2.53424 2.53738 Alpha virt. eigenvalues -- 2.55387 2.55871 2.57392 2.58539 2.60186 Alpha virt. eigenvalues -- 2.60521 2.61056 2.62233 2.63522 2.64195 Alpha virt. eigenvalues -- 2.64415 2.64712 2.64824 2.66397 2.67162 Alpha virt. eigenvalues -- 2.67683 2.68959 2.70287 2.70949 2.71401 Alpha virt. eigenvalues -- 2.72637 2.75118 2.77290 2.77698 2.79023 Alpha virt. eigenvalues -- 2.81506 2.82814 2.83533 2.83891 2.83955 Alpha virt. eigenvalues -- 2.85504 2.88036 2.89769 2.91509 2.94518 Alpha virt. eigenvalues -- 2.96291 2.96723 2.98172 2.99476 3.05162 Alpha virt. eigenvalues -- 3.05456 3.07510 3.08395 3.10115 3.13357 Alpha virt. eigenvalues -- 3.15345 3.17444 3.19352 3.19718 3.21994 Alpha virt. eigenvalues -- 3.25765 3.27472 3.31498 3.33995 3.36611 Alpha virt. eigenvalues -- 3.39680 3.41945 3.42819 3.45080 3.45687 Alpha virt. eigenvalues -- 3.50157 3.51988 3.52461 3.58488 3.68582 Alpha virt. eigenvalues -- 3.81234 3.84466 3.95856 4.05026 4.06216 Alpha virt. eigenvalues -- 4.07190 4.10390 4.12675 4.14063 4.16031 Alpha virt. eigenvalues -- 4.16322 4.18533 4.19973 4.23737 4.24402 Alpha virt. eigenvalues -- 4.30063 4.33869 4.35594 4.39860 4.42984 Alpha virt. eigenvalues -- 4.43512 4.44365 4.48396 4.54988 4.63924 Alpha virt. eigenvalues -- 4.66036 4.72455 4.79781 4.91802 5.24667 Alpha virt. eigenvalues -- 5.55795 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 15.267234 -0.000000 -0.000003 0.022247 -0.000448 0.000000 2 F -0.000000 9.094297 0.000000 0.000000 0.000000 0.000000 3 F -0.000003 0.000000 9.131160 0.000010 0.000001 -0.000000 4 O 0.022247 0.000000 0.000010 8.206267 0.287650 -0.000054 5 H -0.000448 0.000000 0.000001 0.287650 0.386184 0.000004 6 N 0.000000 0.000000 -0.000000 -0.000054 0.000004 6.751639 7 N 0.000000 0.000000 -0.000056 0.000116 0.000002 -0.066849 8 N -0.000032 -0.000000 -0.000390 -0.002099 -0.000229 -0.077026 9 N -0.074790 -0.000000 -0.000006 0.000238 0.000006 -0.000000 10 N -0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C -0.000000 -0.000000 0.000008 0.000005 0.000001 0.449198 12 C 0.000002 -0.000000 -0.000010 0.003478 -0.000321 0.509547 13 C 0.000017 0.000000 -0.003258 -0.068936 0.008654 0.005699 14 C -0.002374 -0.000020 -0.001745 0.199184 -0.025948 -0.000052 15 C 0.000922 0.004341 -0.063201 -0.035797 -0.005744 -0.000090 16 C -0.000023 -0.041163 0.002132 -0.004474 0.004795 -0.000219 17 C -0.000010 0.277336 0.000078 0.000915 -0.000034 -0.000013 18 C 0.000001 -0.042329 0.001991 -0.000009 -0.000034 0.000000 19 C -0.000003 0.004106 -0.039030 -0.000080 0.000010 0.000001 20 C -0.000074 0.000060 0.248923 0.002504 0.000421 0.000012 21 C -0.077217 0.000000 -0.002738 -0.056505 -0.003933 -0.000001 22 C 0.265697 0.000000 0.000797 -0.008200 0.001375 0.000000 23 C 0.302025 0.000000 0.000000 0.000615 -0.000167 0.000000 24 C -0.075377 0.000000 -0.000000 0.000024 -0.000002 0.000000 25 C 0.001785 0.000000 0.000000 0.000000 0.000000 0.000000 26 C 0.000139 -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 0.000014 0.000000 -0.000000 0.000000 -0.000000 -0.000000 30 C 0.000152 -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 -0.041933 33 H 0.000033 -0.000000 0.000000 0.004385 -0.000167 -0.030049 34 H -0.000076 -0.000735 -0.000014 0.007180 0.001073 0.000009 35 H -0.000000 0.000103 -0.000008 -0.000000 -0.000000 0.000000 36 H 0.004383 -0.000000 0.018308 0.002688 -0.000043 -0.000000 37 H -0.028064 0.000000 0.000000 -0.000000 0.000000 0.000000 38 H 0.000003 -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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-0.006287 -0.010397 -0.000167 -0.000160 -0.011121 0.000000 25 C -0.004742 -0.035920 0.002660 0.002780 -0.037791 0.000000 26 C 0.002295 0.373170 -0.028401 0.000484 0.004282 0.000000 27 C 0.000071 -0.030765 0.379888 0.003852 0.000443 -0.000000 28 C 0.000001 0.003407 -0.037432 -0.038629 0.003394 0.000000 29 C 0.000001 0.000504 0.003781 0.380735 -0.032425 -0.000000 30 C -0.000176 0.004350 0.000535 -0.027976 0.377872 -0.000000 31 C 0.000000 -0.000203 -0.005069 -0.005256 -0.000174 0.000000 32 H 0.000000 0.000000 0.000000 0.000000 -0.000000 -0.000022 33 H 0.000000 0.000000 0.000000 0.000000 -0.000000 -0.000094 34 H -0.000000 -0.000000 -0.000000 0.000000 0.000000 -0.000000 35 H 0.000000 -0.000000 0.000000 -0.000000 -0.000000 -0.000000 36 H 0.000001 0.000000 0.000000 -0.000000 0.000078 0.000496 37 H 0.454585 0.002671 -0.000002 0.000000 -0.000008 0.000000 38 H 0.002671 0.540954 -0.004206 0.000015 -0.000131 0.000000 39 H -0.000002 -0.004206 0.514312 -0.000130 0.000014 0.000000 40 H 0.000000 0.000015 -0.000130 0.512613 -0.003942 0.000000 41 H -0.000008 -0.000131 0.000014 -0.003942 0.507490 0.000000 42 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.483779 43 H 0.000000 -0.000000 0.000000 0.000000 -0.000000 -0.017466 43 1 S 0.000951 2 F -0.000000 3 F 0.000150 4 O -0.001485 5 H -0.000315 6 N 0.000116 7 N 0.002567 8 N -0.037299 9 N -0.000024 10 N 0.000000 11 C -0.000215 12 C -0.000813 13 C 0.386187 14 C -0.042111 15 C 0.006058 16 C 0.000014 17 C -0.000000 18 C 0.000000 19 C -0.000001 20 C 0.000008 21 C -0.002089 22 C 0.001015 23 C -0.000002 24 C -0.000001 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 0.001090 34 H -0.000007 35 H -0.000000 36 H 0.000128 37 H 0.000000 38 H -0.000000 39 H 0.000000 40 H 0.000000 41 H -0.000000 42 H -0.017466 43 H 0.517690 Mulliken charges: 1 1 S 0.392816 2 F -0.295996 3 F -0.306227 4 O -0.562731 5 H 0.347412 6 N -0.499772 7 N -0.273452 8 N -0.305858 9 N -0.497375 10 N -0.499542 11 C 0.191526 12 C 0.282256 13 C -0.071406 14 C 0.148935 15 C -0.016339 16 C -0.231463 17 C 0.357130 18 C -0.223769 19 C -0.131454 20 C 0.318296 21 C -0.085878 22 C 0.042219 23 C -0.371303 24 C 0.289634 25 C 0.047217 26 C -0.150447 27 C -0.113662 28 C 0.043657 29 C -0.107446 30 C -0.132709 31 C 0.274924 32 H 0.161575 33 H 0.179089 34 H 0.155054 35 H 0.159412 36 H 0.212272 37 H 0.212235 38 H 0.152298 39 H 0.173672 40 H 0.175110 41 H 0.176104 42 H 0.198136 43 H 0.185851 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 0.392816 2 F -0.295996 3 F -0.306227 4 O -0.215319 6 N -0.499772 7 N -0.273452 8 N -0.305858 9 N -0.497375 10 N -0.499542 11 C 0.353101 12 C 0.461346 13 C 0.312580 14 C 0.148935 15 C -0.016339 16 C -0.076409 17 C 0.357130 18 C -0.064358 19 C -0.131454 20 C 0.318296 21 C 0.126394 22 C 0.042219 23 C -0.159069 24 C 0.289634 25 C 0.047217 26 C 0.001851 27 C 0.060010 28 C 0.043657 29 C 0.067664 30 C 0.043395 31 C 0.274924 Electronic spatial extent (au): = 101855.9564 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0160 Y= -7.0874 Z= 3.9172 Tot= 8.0979 Quadrupole moment (field-independent basis, Debye-Ang): XX= -183.5009 YY= -279.8273 ZZ= -201.8350 XY= -7.8455 XZ= 31.0007 YZ= -40.4354 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 38.2202 YY= -58.1062 ZZ= 19.8861 XY= -7.8455 XZ= 31.0007 YZ= -40.4354 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -1153.3337 YYY= -5206.1631 ZZZ= -5223.9997 XYY= -500.6107 XXY= -1393.6493 XXZ= -1173.1242 XZZ= -9.6869 YZZ= -2329.6572 YYZ= -1964.8583 XYZ= 163.9824 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -7814.4262 YYYY= -75849.3289 ZZZZ= -108607.7991 XXXY= -8331.3375 XXXZ= -5480.9403 YYYX= -9793.5967 YYYZ= -36517.5299 ZZZX= -1677.0393 ZZZY= -50731.1945 XXYY= -12295.2047 XXZZ= -12626.6064 YYZZ= -34898.2145 XXYZ= -9115.5075 YYXZ= -1034.5535 ZZXY= -371.8332 N-N= 2.805361538572D+03 E-N=-9.715550989440D+03 KE= 1.740996686742D+03 1\1\GINC-JACOL-X399-AORUS-GAMING-7\FOpt\RPBE1PBE\6-31G(d,p)\C21H13F2N5 O1S1\JACOL\28-Mar-2023\0\\# PBE1PBE/6-31g(d,p) nosymm opt=vtight freq int=ultrafine scrf(cpcm, solvent=carbontetrachloride)\\gaussian input\ \0,1\S,2.1914038215,5.3452599288,7.7240543389\F,-0.3341910928,7.412734 8594,1.4829334957\F,2.9782661206,10.1604981028,4.8132576972\O,2.743904 6047,5.9245653571,5.047904834\H,1.7950588221,5.746328079,5.0117893954\ N,5.1284019835,6.1017640708,1.5958074541\N,4.9045382874,8.1572870582,2 .5141921516\N,4.7495011452,7.1977609715,3.4513797687\N,1.8942404938,7. 7144106075,8.7518450381\N,-0.1190954696,9.1726247562,15.9342022433\C,5 .1296418392,7.4493448479,1.4235483845\C,4.8810442802,5.9821643068,2.88 48953316\C,4.4345646723,7.5403409252,4.8131738474\C,2.9410614515,7.315 8674807,5.1440270644\C,2.0299942247,8.0990241328,4.1363083841\C,1.2118 535987,7.3969205457,3.2461396174\C,0.4460726527,8.1017516273,2.3292779 305\C,0.4111764416,9.4996113488,2.324507558\C,1.2569583384,10.16102718 74,3.1828251238\C,2.0695781726,9.4910916206,4.0500075301\C,2.590794851 1,7.8356979182,6.478790349\C,2.2188678176,7.1133349009,7.6012342774\C, 1.7432400389,5.4931013875,9.3498105382\C,1.6363064906,6.8327424227,9.7 308600203\C,1.262152594,7.3123432181,11.0704107605\C,1.0733949015,6.43 01940181,12.1420765065\C,0.7178604212,6.9045498389,13.3941562679\C,0.5 46157558,8.2804229149,13.5936868536\C,0.7354039006,9.171507235,12.5291 80761\C,1.0903999441,8.686945893,11.2812745483\C,0.1792204432,8.773389 6045,14.8847511418\H,5.3075307361,7.9242940792,0.4683865989\H,4.788314 8199,5.0637003262,3.4461250586\H,1.2037601477,6.3144316673,3.199567069 \H,-0.3244057978,10.0053549036,1.7009495443\H,2.6084593279,8.912610051 ,6.6100560319\H,1.5699164644,4.6116229903,9.9517102949\H,1.2090648636, 5.3619006411,12.0099454262\H,0.574056116,6.2173228756,14.2207465569\H, 0.6024047428,10.2363662425,12.686932747\H,1.2391108848,9.3675123568,10 .4504220671\H,4.6940928927,8.5875087145,4.9560865838\H,5.0249244529,6. 9187669857,5.4917588082\\Version=ES64L-G16RevA.03\HF=-1753.088323\RMSD =1.400e-09\RMSF=4.115e-07\Dipole=-0.0062922,-2.788407,1.5411511\Quadru pole=28.4157468,-43.2005402,14.7847934,-5.8329163,23.048247,-30.062750 9\PG=C01 [X(C21H13F2N5O1S1)]\\@ "TIGER, TIGER BURNING BRIGHT IN THE FOREST OF THE NIGHT. WHAT IMMORTAL HAND OR EYE CAN FRAME THY FEARFUL SYMMETRYE?" - WILLIAM BLAKE Job cpu time: 0 days 7 hours 22 minutes 32.3 seconds. Elapsed time: 0 days 1 hours 50 minutes 45.8 seconds. File lengths (MBytes): RWF= 354 Int= 0 D2E= 0 Chk= 26 Scr= 1 Normal termination of Gaussian 16 at Tue Mar 28 22:11:29 2023. Link1: Proceeding to internal job step number 2. ---------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPBE1PBE/6-31G(d,p) Fr eq ---------------------------------------------------------------------- 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=-13,75=-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-102033.chk" -------------- gaussian input -------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. (old form). S,0,2.1914038215,5.3452599288,7.7240543389 F,0,-0.3341910928,7.4127348594,1.4829334957 F,0,2.9782661206,10.1604981028,4.8132576972 O,0,2.7439046047,5.9245653571,5.047904834 H,0,1.7950588221,5.746328079,5.0117893954 N,0,5.1284019835,6.1017640708,1.5958074541 N,0,4.9045382874,8.1572870582,2.5141921516 N,0,4.7495011452,7.1977609715,3.4513797687 N,0,1.8942404938,7.7144106075,8.7518450381 N,0,-0.1190954696,9.1726247562,15.9342022433 C,0,5.1296418392,7.4493448479,1.4235483845 C,0,4.8810442802,5.9821643068,2.8848953316 C,0,4.4345646723,7.5403409252,4.8131738474 C,0,2.9410614515,7.3158674807,5.1440270644 C,0,2.0299942247,8.0990241328,4.1363083841 C,0,1.2118535987,7.3969205457,3.2461396174 C,0,0.4460726527,8.1017516273,2.3292779305 C,0,0.4111764416,9.4996113488,2.324507558 C,0,1.2569583384,10.1610271874,3.1828251238 C,0,2.0695781726,9.4910916206,4.0500075301 C,0,2.5907948511,7.8356979182,6.478790349 C,0,2.2188678176,7.1133349009,7.6012342774 C,0,1.7432400389,5.4931013875,9.3498105382 C,0,1.6363064906,6.8327424227,9.7308600203 C,0,1.262152594,7.3123432181,11.0704107605 C,0,1.0733949015,6.4301940181,12.1420765065 C,0,0.7178604212,6.9045498389,13.3941562679 C,0,0.546157558,8.2804229149,13.5936868536 C,0,0.7354039006,9.171507235,12.529180761 C,0,1.0903999441,8.686945893,11.2812745483 C,0,0.1792204432,8.7733896045,14.8847511418 H,0,5.3075307361,7.9242940792,0.4683865989 H,0,4.7883148199,5.0637003262,3.4461250586 H,0,1.2037601477,6.3144316673,3.199567069 H,0,-0.3244057978,10.0053549036,1.7009495443 H,0,2.6084593279,8.912610051,6.6100560319 H,0,1.5699164644,4.6116229903,9.9517102949 H,0,1.2090648636,5.3619006411,12.0099454262 H,0,0.574056116,6.2173228756,14.2207465569 H,0,0.6024047428,10.2363662425,12.686932747 H,0,1.2391108848,9.3675123568,10.4504220671 H,0,4.6940928927,8.5875087145,4.9560865838 H,0,5.0249244529,6.9187669857,5.4917588082 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,22) 1.7725 calculate D2E/DX2 analytically ! ! R2 R(1,23) 1.6929 calculate D2E/DX2 analytically ! ! R3 R(2,17) 1.3416 calculate D2E/DX2 analytically ! ! R4 R(3,20) 1.3625 calculate D2E/DX2 analytically ! ! R5 R(4,5) 0.9661 calculate D2E/DX2 analytically ! ! R6 R(4,14) 1.4085 calculate D2E/DX2 analytically ! ! R7 R(6,11) 1.3585 calculate D2E/DX2 analytically ! ! R8 R(6,12) 1.318 calculate D2E/DX2 analytically ! ! R9 R(7,8) 1.3502 calculate D2E/DX2 analytically ! ! R10 R(7,11) 1.3196 calculate D2E/DX2 analytically ! ! R11 R(8,12) 1.3475 calculate D2E/DX2 analytically ! ! R12 R(8,13) 1.4391 calculate D2E/DX2 analytically ! ! R13 R(9,22) 1.3381 calculate D2E/DX2 analytically ! ! R14 R(9,24) 1.3425 calculate D2E/DX2 analytically ! ! R15 R(10,31) 1.1618 calculate D2E/DX2 analytically ! ! R16 R(11,32) 1.0815 calculate D2E/DX2 analytically ! ! R17 R(12,33) 1.0803 calculate D2E/DX2 analytically ! ! R18 R(13,14) 1.5461 calculate D2E/DX2 analytically ! ! R19 R(13,42) 1.0883 calculate D2E/DX2 analytically ! ! R20 R(13,43) 1.0933 calculate D2E/DX2 analytically ! ! R21 R(14,15) 1.5681 calculate D2E/DX2 analytically ! ! R22 R(14,21) 1.4746 calculate D2E/DX2 analytically ! ! R23 R(15,16) 1.3981 calculate D2E/DX2 analytically ! ! R24 R(15,20) 1.3953 calculate D2E/DX2 analytically ! ! R25 R(16,17) 1.387 calculate D2E/DX2 analytically ! ! R26 R(16,34) 1.0835 calculate D2E/DX2 analytically ! ! R27 R(17,18) 1.3983 calculate D2E/DX2 analytically ! ! R28 R(18,19) 1.3746 calculate D2E/DX2 analytically ! ! R29 R(18,35) 1.0889 calculate D2E/DX2 analytically ! ! R30 R(19,20) 1.3642 calculate D2E/DX2 analytically ! ! R31 R(21,22) 1.3856 calculate D2E/DX2 analytically ! ! R32 R(21,36) 1.085 calculate D2E/DX2 analytically ! ! R33 R(23,24) 1.3969 calculate D2E/DX2 analytically ! ! R34 R(23,37) 1.0814 calculate D2E/DX2 analytically ! ! R35 R(24,25) 1.4712 calculate D2E/DX2 analytically ! ! R36 R(25,26) 1.4008 calculate D2E/DX2 analytically ! ! R37 R(25,30) 1.4012 calculate D2E/DX2 analytically ! ! R38 R(26,27) 1.3853 calculate D2E/DX2 analytically ! ! R39 R(26,38) 1.0849 calculate D2E/DX2 analytically ! ! R40 R(27,28) 1.4008 calculate D2E/DX2 analytically ! ! R41 R(27,39) 1.0845 calculate D2E/DX2 analytically ! ! R42 R(28,29) 1.4011 calculate D2E/DX2 analytically ! ! R43 R(28,31) 1.4299 calculate D2E/DX2 analytically ! ! R44 R(29,30) 1.385 calculate D2E/DX2 analytically ! ! R45 R(29,40) 1.0847 calculate D2E/DX2 analytically ! ! R46 R(30,41) 1.0843 calculate D2E/DX2 analytically ! ! A1 A(22,1,23) 89.0565 calculate D2E/DX2 analytically ! ! A2 A(5,4,14) 108.7999 calculate D2E/DX2 analytically ! ! A3 A(11,6,12) 102.368 calculate D2E/DX2 analytically ! ! A4 A(8,7,11) 102.2403 calculate D2E/DX2 analytically ! ! A5 A(7,8,12) 109.7592 calculate D2E/DX2 analytically ! ! A6 A(7,8,13) 120.8489 calculate D2E/DX2 analytically ! ! A7 A(12,8,13) 129.3385 calculate D2E/DX2 analytically ! ! A8 A(22,9,24) 112.2509 calculate D2E/DX2 analytically ! ! A9 A(6,11,7) 115.2899 calculate D2E/DX2 analytically ! ! A10 A(6,11,32) 123.214 calculate D2E/DX2 analytically ! ! A11 A(7,11,32) 121.4948 calculate D2E/DX2 analytically ! ! A12 A(6,12,8) 110.3413 calculate D2E/DX2 analytically ! ! A13 A(6,12,33) 126.9651 calculate D2E/DX2 analytically ! ! A14 A(8,12,33) 122.6936 calculate D2E/DX2 analytically ! ! A15 A(8,13,14) 112.2923 calculate D2E/DX2 analytically ! ! A16 A(8,13,42) 107.5258 calculate D2E/DX2 analytically ! ! A17 A(8,13,43) 109.5005 calculate D2E/DX2 analytically ! ! A18 A(14,13,42) 109.9968 calculate D2E/DX2 analytically ! ! A19 A(14,13,43) 107.8329 calculate D2E/DX2 analytically ! ! A20 A(42,13,43) 109.6801 calculate D2E/DX2 analytically ! ! A21 A(4,14,13) 105.3093 calculate D2E/DX2 analytically ! ! A22 A(4,14,15) 111.6021 calculate D2E/DX2 analytically ! ! A23 A(4,14,21) 112.132 calculate D2E/DX2 analytically ! ! A24 A(13,14,15) 110.5615 calculate D2E/DX2 analytically ! ! A25 A(13,14,21) 111.837 calculate D2E/DX2 analytically ! ! A26 A(15,14,21) 105.5231 calculate D2E/DX2 analytically ! ! A27 A(14,15,16) 119.8912 calculate D2E/DX2 analytically ! ! A28 A(14,15,20) 121.4359 calculate D2E/DX2 analytically ! ! A29 A(16,15,20) 118.5704 calculate D2E/DX2 analytically ! ! A30 A(15,16,17) 119.2593 calculate D2E/DX2 analytically ! ! A31 A(15,16,34) 122.2383 calculate D2E/DX2 analytically ! ! A32 A(17,16,34) 118.3684 calculate D2E/DX2 analytically ! ! A33 A(2,17,16) 118.4981 calculate D2E/DX2 analytically ! ! A34 A(2,17,18) 119.7855 calculate D2E/DX2 analytically ! ! A35 A(16,17,18) 121.6031 calculate D2E/DX2 analytically ! ! A36 A(17,18,19) 117.6152 calculate D2E/DX2 analytically ! ! A37 A(17,18,35) 118.8895 calculate D2E/DX2 analytically ! ! A38 A(19,18,35) 123.3492 calculate D2E/DX2 analytically ! ! A39 A(18,19,20) 121.8113 calculate D2E/DX2 analytically ! ! A40 A(3,20,15) 118.3233 calculate D2E/DX2 analytically ! ! A41 A(3,20,19) 120.8024 calculate D2E/DX2 analytically ! ! A42 A(15,20,19) 120.8202 calculate D2E/DX2 analytically ! ! A43 A(14,21,22) 127.8216 calculate D2E/DX2 analytically ! ! A44 A(14,21,36) 117.0984 calculate D2E/DX2 analytically ! ! A45 A(22,21,36) 115.0741 calculate D2E/DX2 analytically ! ! A46 A(1,22,9) 112.6263 calculate D2E/DX2 analytically ! ! A47 A(1,22,21) 125.4709 calculate D2E/DX2 analytically ! ! A48 A(9,22,21) 121.8354 calculate D2E/DX2 analytically ! ! A49 A(1,23,24) 111.4687 calculate D2E/DX2 analytically ! ! A50 A(1,23,37) 120.3841 calculate D2E/DX2 analytically ! ! A51 A(24,23,37) 128.1449 calculate D2E/DX2 analytically ! ! A52 A(9,24,23) 114.594 calculate D2E/DX2 analytically ! ! A53 A(9,24,25) 119.918 calculate D2E/DX2 analytically ! ! A54 A(23,24,25) 125.4845 calculate D2E/DX2 analytically ! ! A55 A(24,25,26) 121.7055 calculate D2E/DX2 analytically ! ! A56 A(24,25,30) 119.2083 calculate D2E/DX2 analytically ! ! A57 A(26,25,30) 119.0862 calculate D2E/DX2 analytically ! ! A58 A(25,26,27) 120.6903 calculate D2E/DX2 analytically ! ! A59 A(25,26,38) 120.6673 calculate D2E/DX2 analytically ! ! A60 A(27,26,38) 118.6412 calculate D2E/DX2 analytically ! ! A61 A(26,27,28) 119.7694 calculate D2E/DX2 analytically ! ! A62 A(26,27,39) 120.3918 calculate D2E/DX2 analytically ! ! A63 A(28,27,39) 119.8387 calculate D2E/DX2 analytically ! ! A64 A(27,28,29) 119.9929 calculate D2E/DX2 analytically ! ! A65 A(27,28,31) 119.9133 calculate D2E/DX2 analytically ! ! A66 A(29,28,31) 120.0938 calculate D2E/DX2 analytically ! ! A67 A(28,29,30) 119.7816 calculate D2E/DX2 analytically ! ! A68 A(28,29,40) 119.823 calculate D2E/DX2 analytically ! ! A69 A(30,29,40) 120.3953 calculate D2E/DX2 analytically ! ! A70 A(25,30,29) 120.6793 calculate D2E/DX2 analytically ! ! A71 A(25,30,41) 118.9223 calculate D2E/DX2 analytically ! ! A72 A(29,30,41) 120.3984 calculate D2E/DX2 analytically ! ! A73 L(10,31,28,39,-1) 179.9319 calculate D2E/DX2 analytically ! ! A74 L(10,31,28,39,-2) 179.9893 calculate D2E/DX2 analytically ! ! D1 D(23,1,22,9) -0.2532 calculate D2E/DX2 analytically ! ! D2 D(23,1,22,21) 176.7935 calculate D2E/DX2 analytically ! ! D3 D(22,1,23,24) -0.1189 calculate D2E/DX2 analytically ! ! D4 D(22,1,23,37) 179.3625 calculate D2E/DX2 analytically ! ! D5 D(5,4,14,13) -165.1143 calculate D2E/DX2 analytically ! ! D6 D(5,4,14,15) -45.112 calculate D2E/DX2 analytically ! ! D7 D(5,4,14,21) 73.0382 calculate D2E/DX2 analytically ! ! D8 D(12,6,11,7) 0.1653 calculate D2E/DX2 analytically ! ! D9 D(12,6,11,32) 179.7615 calculate D2E/DX2 analytically ! ! D10 D(11,6,12,8) -0.3318 calculate D2E/DX2 analytically ! ! D11 D(11,6,12,33) 179.6263 calculate D2E/DX2 analytically ! ! D12 D(11,7,8,12) -0.2724 calculate D2E/DX2 analytically ! ! D13 D(11,7,8,13) -177.8533 calculate D2E/DX2 analytically ! ! D14 D(8,7,11,6) 0.0652 calculate D2E/DX2 analytically ! ! D15 D(8,7,11,32) -179.5386 calculate D2E/DX2 analytically ! ! D16 D(7,8,12,6) 0.4018 calculate D2E/DX2 analytically ! ! D17 D(7,8,12,33) -179.5584 calculate D2E/DX2 analytically ! ! D18 D(13,8,12,6) 177.7163 calculate D2E/DX2 analytically ! ! D19 D(13,8,12,33) -2.2439 calculate D2E/DX2 analytically ! ! D20 D(7,8,13,14) 102.2186 calculate D2E/DX2 analytically ! ! D21 D(7,8,13,42) -18.9159 calculate D2E/DX2 analytically ! ! D22 D(7,8,13,43) -138.0257 calculate D2E/DX2 analytically ! ! D23 D(12,8,13,14) -74.8373 calculate D2E/DX2 analytically ! ! D24 D(12,8,13,42) 164.0282 calculate D2E/DX2 analytically ! ! D25 D(12,8,13,43) 44.9184 calculate D2E/DX2 analytically ! ! D26 D(24,9,22,1) 0.569 calculate D2E/DX2 analytically ! ! D27 D(24,9,22,21) -176.5999 calculate D2E/DX2 analytically ! ! D28 D(22,9,24,23) -0.6758 calculate D2E/DX2 analytically ! ! D29 D(22,9,24,25) 179.9614 calculate D2E/DX2 analytically ! ! D30 D(8,13,14,4) 65.559 calculate D2E/DX2 analytically ! ! D31 D(8,13,14,15) -55.1285 calculate D2E/DX2 analytically ! ! D32 D(8,13,14,21) -172.4024 calculate D2E/DX2 analytically ! ! D33 D(42,13,14,4) -174.7361 calculate D2E/DX2 analytically ! ! D34 D(42,13,14,15) 64.5764 calculate D2E/DX2 analytically ! ! D35 D(42,13,14,21) -52.6975 calculate D2E/DX2 analytically ! ! D36 D(43,13,14,4) -55.1632 calculate D2E/DX2 analytically ! ! D37 D(43,13,14,15) -175.8508 calculate D2E/DX2 analytically ! ! D38 D(43,13,14,21) 66.8753 calculate D2E/DX2 analytically ! ! D39 D(4,14,15,16) -3.1125 calculate D2E/DX2 analytically ! ! D40 D(4,14,15,20) -179.3782 calculate D2E/DX2 analytically ! ! D41 D(13,14,15,16) 113.7484 calculate D2E/DX2 analytically ! ! D42 D(13,14,15,20) -62.5173 calculate D2E/DX2 analytically ! ! D43 D(21,14,15,16) -125.1535 calculate D2E/DX2 analytically ! ! D44 D(21,14,15,20) 58.5808 calculate D2E/DX2 analytically ! ! D45 D(4,14,21,22) 5.5685 calculate D2E/DX2 analytically ! ! D46 D(4,14,21,36) -173.5019 calculate D2E/DX2 analytically ! ! D47 D(13,14,21,22) -112.4684 calculate D2E/DX2 analytically ! ! D48 D(13,14,21,36) 68.4612 calculate D2E/DX2 analytically ! ! D49 D(15,14,21,22) 127.2674 calculate D2E/DX2 analytically ! ! D50 D(15,14,21,36) -51.803 calculate D2E/DX2 analytically ! ! D51 D(14,15,16,17) -177.7873 calculate D2E/DX2 analytically ! ! D52 D(14,15,16,34) -2.0668 calculate D2E/DX2 analytically ! ! D53 D(20,15,16,17) -1.4152 calculate D2E/DX2 analytically ! ! D54 D(20,15,16,34) 174.3053 calculate D2E/DX2 analytically ! ! D55 D(14,15,20,3) 3.6439 calculate D2E/DX2 analytically ! ! D56 D(14,15,20,19) -179.0116 calculate D2E/DX2 analytically ! ! D57 D(16,15,20,3) -172.6697 calculate D2E/DX2 analytically ! ! D58 D(16,15,20,19) 4.6747 calculate D2E/DX2 analytically ! ! D59 D(15,16,17,2) -179.9545 calculate D2E/DX2 analytically ! ! D60 D(15,16,17,18) -3.834 calculate D2E/DX2 analytically ! ! D61 D(34,16,17,2) 4.1589 calculate D2E/DX2 analytically ! ! D62 D(34,16,17,18) -179.7205 calculate D2E/DX2 analytically ! ! D63 D(2,17,18,19) -178.1601 calculate D2E/DX2 analytically ! ! D64 D(2,17,18,35) 6.0836 calculate D2E/DX2 analytically ! ! D65 D(16,17,18,19) 5.7683 calculate D2E/DX2 analytically ! ! D66 D(16,17,18,35) -169.988 calculate D2E/DX2 analytically ! ! D67 D(17,18,19,20) -2.4697 calculate D2E/DX2 analytically ! ! D68 D(35,18,19,20) 173.0819 calculate D2E/DX2 analytically ! ! D69 D(18,19,20,3) 174.5562 calculate D2E/DX2 analytically ! ! D70 D(18,19,20,15) -2.7222 calculate D2E/DX2 analytically ! ! D71 D(14,21,22,1) 4.7988 calculate D2E/DX2 analytically ! ! D72 D(14,21,22,9) -178.4102 calculate D2E/DX2 analytically ! ! D73 D(36,21,22,1) -176.1148 calculate D2E/DX2 analytically ! ! D74 D(36,21,22,9) 0.6762 calculate D2E/DX2 analytically ! ! D75 D(1,23,24,9) 0.4769 calculate D2E/DX2 analytically ! ! D76 D(1,23,24,25) 179.7986 calculate D2E/DX2 analytically ! ! D77 D(37,23,24,9) -178.9542 calculate D2E/DX2 analytically ! ! D78 D(37,23,24,25) 0.3674 calculate D2E/DX2 analytically ! ! D79 D(9,24,25,26) -175.6091 calculate D2E/DX2 analytically ! ! D80 D(9,24,25,30) 4.3627 calculate D2E/DX2 analytically ! ! D81 D(23,24,25,26) 5.1025 calculate D2E/DX2 analytically ! ! D82 D(23,24,25,30) -174.9257 calculate D2E/DX2 analytically ! ! D83 D(24,25,26,27) -179.8356 calculate D2E/DX2 analytically ! ! D84 D(24,25,26,38) 0.5688 calculate D2E/DX2 analytically ! ! D85 D(30,25,26,27) 0.1926 calculate D2E/DX2 analytically ! ! D86 D(30,25,26,38) -179.403 calculate D2E/DX2 analytically ! ! D87 D(24,25,30,29) 179.8531 calculate D2E/DX2 analytically ! ! D88 D(24,25,30,41) -0.0938 calculate D2E/DX2 analytically ! ! D89 D(26,25,30,29) -0.1744 calculate D2E/DX2 analytically ! ! D90 D(26,25,30,41) 179.8787 calculate D2E/DX2 analytically ! ! D91 D(25,26,27,28) -0.0724 calculate D2E/DX2 analytically ! ! D92 D(25,26,27,39) -179.9304 calculate D2E/DX2 analytically ! ! D93 D(38,26,27,28) 179.5313 calculate D2E/DX2 analytically ! ! D94 D(38,26,27,39) -0.3267 calculate D2E/DX2 analytically ! ! D95 D(26,27,28,29) -0.0683 calculate D2E/DX2 analytically ! ! D96 D(26,27,28,31) -179.9997 calculate D2E/DX2 analytically ! ! D97 D(39,27,28,29) 179.7905 calculate D2E/DX2 analytically ! ! D98 D(39,27,28,31) -0.1409 calculate D2E/DX2 analytically ! ! D99 D(27,28,29,30) 0.0863 calculate D2E/DX2 analytically ! ! D100 D(27,28,29,40) -179.9572 calculate D2E/DX2 analytically ! ! D101 D(31,28,29,30) -179.9825 calculate D2E/DX2 analytically ! ! D102 D(31,28,29,40) -0.026 calculate D2E/DX2 analytically ! ! D103 D(28,29,30,25) 0.0363 calculate D2E/DX2 analytically ! ! D104 D(28,29,30,41) 179.9824 calculate D2E/DX2 analytically ! ! D105 D(40,29,30,25) -179.9199 calculate D2E/DX2 analytically ! ! D106 D(40,29,30,41) 0.0262 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 2.191404 5.345260 7.724054 2 9 0 -0.334191 7.412735 1.482933 3 9 0 2.978266 10.160498 4.813258 4 8 0 2.743905 5.924565 5.047905 5 1 0 1.795059 5.746328 5.011789 6 7 0 5.128402 6.101764 1.595807 7 7 0 4.904538 8.157287 2.514192 8 7 0 4.749501 7.197761 3.451380 9 7 0 1.894240 7.714411 8.751845 10 7 0 -0.119095 9.172625 15.934202 11 6 0 5.129642 7.449345 1.423548 12 6 0 4.881044 5.982164 2.884895 13 6 0 4.434565 7.540341 4.813174 14 6 0 2.941061 7.315867 5.144027 15 6 0 2.029994 8.099024 4.136308 16 6 0 1.211854 7.396921 3.246140 17 6 0 0.446073 8.101752 2.329278 18 6 0 0.411176 9.499611 2.324508 19 6 0 1.256958 10.161027 3.182825 20 6 0 2.069578 9.491092 4.050008 21 6 0 2.590795 7.835698 6.478790 22 6 0 2.218868 7.113335 7.601234 23 6 0 1.743240 5.493101 9.349811 24 6 0 1.636306 6.832742 9.730860 25 6 0 1.262153 7.312343 11.070411 26 6 0 1.073395 6.430194 12.142077 27 6 0 0.717860 6.904550 13.394156 28 6 0 0.546158 8.280423 13.593687 29 6 0 0.735404 9.171507 12.529181 30 6 0 1.090400 8.686946 11.281275 31 6 0 0.179220 8.773390 14.884751 32 1 0 5.307531 7.924294 0.468387 33 1 0 4.788315 5.063700 3.446125 34 1 0 1.203760 6.314432 3.199567 35 1 0 -0.324406 10.005355 1.700950 36 1 0 2.608459 8.912610 6.610056 37 1 0 1.569916 4.611623 9.951710 38 1 0 1.209065 5.361901 12.009945 39 1 0 0.574056 6.217323 14.220747 40 1 0 0.602405 10.236366 12.686933 41 1 0 1.239111 9.367512 10.450422 42 1 0 4.694093 8.587509 4.956087 43 1 0 5.024924 6.918767 5.491759 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.043058 0.000000 3 F 5.681409 5.441841 0.000000 4 O 2.793318 4.939468 4.248895 0.000000 5 H 2.770257 4.445609 4.574308 0.966117 0.000000 6 N 6.837665 5.618835 5.607887 4.199310 4.786068 7 N 6.512393 5.390931 3.606810 4.009125 4.660427 8 N 5.313320 5.455724 3.710768 2.862226 3.642838 9 N 2.599526 7.608810 4.761400 4.200553 4.227434 10 N 9.348457 14.559624 11.586412 11.715722 11.606145 11 C 7.263387 5.464278 4.844471 4.599201 5.186057 12 C 5.572905 5.586655 4.979721 3.041265 3.755343 13 C 4.280581 5.817888 2.997671 2.350353 3.197643 14 C 3.331940 4.913275 2.864038 1.408486 1.947887 15 C 4.525615 3.619498 2.367943 2.463523 2.521278 16 C 5.022007 2.345080 3.635029 2.785923 2.486384 17 C 6.304605 1.341587 4.101292 4.172661 3.816235 18 C 7.041516 2.370416 3.636014 5.063543 4.819103 19 C 6.684876 3.602013 2.370909 4.861804 4.808766 20 C 5.540883 4.085039 1.362487 3.764389 3.876034 21 C 2.812913 5.804569 2.885971 2.392343 2.674089 22 C 1.772548 6.636366 4.199369 2.865018 2.958639 23 C 1.692865 8.359932 6.624967 4.437779 4.345715 24 C 2.558907 8.499856 6.087498 4.897104 4.845114 25 C 3.991369 9.719985 7.085831 6.355477 6.280389 26 C 4.684650 10.796482 8.441285 7.305719 7.199268 27 C 6.062406 11.968387 9.452114 8.644370 8.530294 28 C 6.765693 12.173670 9.302998 9.132937 9.034952 29 C 6.312634 11.236409 8.095925 8.399178 8.328619 30 C 5.003288 9.983014 6.897147 7.015677 6.960619 31 C 8.190026 13.480493 10.544843 10.557317 10.452244 32 H 8.307008 5.755000 5.413316 5.616323 6.141946 33 H 5.012375 5.967592 5.578770 2.736129 3.446283 34 H 4.731355 2.553115 4.532670 2.437292 1.989102 35 H 8.020198 2.601789 4.540724 6.104874 5.795956 36 H 3.760441 6.098869 2.218663 3.374474 3.638876 37 H 2.426298 9.120967 7.692669 5.210506 5.073565 38 H 4.397059 10.835384 8.828869 7.151387 7.033162 39 H 6.751542 12.825982 10.479967 9.430534 9.301482 40 H 7.146888 11.592226 8.224672 9.029529 8.971660 41 H 4.951612 9.311943 5.952404 6.580690 6.557498 42 H 4.943407 6.223064 2.332114 3.301959 4.059533 43 H 3.935468 6.710798 3.893327 2.527547 3.469440 6 7 8 9 10 6 N 0.000000 7 N 2.262459 0.000000 8 N 2.188132 1.350203 0.000000 9 N 8.016814 6.940198 6.042712 0.000000 10 N 15.574209 14.365392 13.543418 7.600406 0.000000 11 C 1.358547 1.319605 2.078437 8.015112 15.526687 12 C 1.318043 2.206611 1.347547 6.807553 14.334045 13 C 3.591986 2.426276 1.439107 4.690062 12.127549 14 C 4.341471 3.388106 2.479810 3.777701 11.368377 15 C 4.476977 3.301160 2.945695 4.633523 12.039996 16 C 4.443014 3.840550 3.549188 5.556910 12.880663 17 C 5.144136 4.462644 4.538261 6.595195 13.658702 18 C 5.859060 4.693412 5.038791 6.833527 13.623946 19 C 5.829607 4.215078 4.588129 6.116048 12.863440 20 C 5.183343 3.489235 3.577668 5.029375 12.088250 21 C 5.769705 4.601616 3.772558 2.380478 9.926515 22 C 6.749357 5.846423 4.861330 1.338126 8.896353 23 C 8.482591 7.988578 6.836297 2.305337 7.769260 24 C 8.883025 8.032189 7.018340 1.342512 6.858421 25 C 10.304441 9.337547 8.379998 2.436584 5.387482 26 C 11.303749 10.505078 9.467372 3.717078 4.829408 27 C 12.621346 11.724813 10.733075 4.857036 3.506636 28 C 13.026612 11.906546 11.032074 5.057779 2.591640 29 C 12.176223 10.895427 10.120036 4.211211 3.510604 30 C 10.807261 9.575486 8.770060 2.826658 4.832028 31 C 14.430108 13.256656 12.413382 6.455638 1.161778 32 H 2.150530 2.098097 3.120496 8.961601 16.437702 33 H 2.148700 3.232999 2.134420 6.599439 14.032748 34 H 4.245007 4.190658 3.662780 5.767538 13.118313 35 H 6.706876 5.605227 6.057320 7.738601 14.259070 36 H 6.276436 4.755901 4.183540 2.555983 9.718378 37 H 9.203502 8.888651 7.684541 3.342477 7.710104 38 H 11.151810 10.565985 9.442146 4.076639 5.628980 39 H 13.421792 12.631704 11.592017 5.821773 3.485714 40 H 12.672515 11.239020 10.570098 4.849125 3.492401 41 H 10.207639 8.825177 8.125100 2.459086 5.652836 42 H 4.202264 2.488418 2.049051 4.796796 12.001174 43 H 3.982039 3.227124 2.077701 4.589378 11.856873 11 12 13 14 15 11 C 0.000000 12 C 2.085654 0.000000 13 C 3.461354 2.519031 0.000000 14 C 4.318525 3.262817 1.546093 0.000000 15 C 4.170008 3.765052 2.559733 1.568080 0.000000 16 C 4.321302 3.949050 3.586368 2.568795 1.398107 17 C 4.814748 4.946750 4.732123 3.842577 2.402951 18 C 5.222953 5.715434 5.120533 4.372499 2.804432 19 C 5.044398 5.539464 4.429810 3.844145 2.399702 20 C 4.520067 4.644825 3.159274 2.586109 1.395302 21 C 5.670140 4.647248 2.502199 1.474620 2.423027 22 C 6.837347 5.532683 3.586771 2.569134 3.607349 23 C 8.838565 7.202786 5.658223 4.737707 5.835552 24 C 9.032996 7.623584 5.702156 4.793207 5.749562 25 C 10.394142 9.048117 7.019202 6.159608 7.020700 26 C 11.505592 10.019697 8.138962 7.296937 8.233614 27 C 12.769341 11.341405 9.372907 8.554323 9.426357 28 C 13.031166 11.779281 9.631451 8.835309 9.574794 29 C 12.066907 10.971348 8.710985 7.927725 8.559585 30 C 10.724826 9.601251 7.371192 6.555197 7.230424 31 C 14.403602 13.186911 11.002956 10.229068 10.927450 32 H 1.081460 3.129421 4.448221 5.275602 4.922035 33 H 3.146207 1.080349 2.850914 3.371568 4.159072 34 H 4.455874 3.705650 3.813749 2.793209 2.178283 35 H 6.029658 6.684647 6.197583 5.454485 3.886936 36 H 5.949569 5.256327 2.906298 2.193046 2.667578 37 H 9.667153 7.923498 6.571770 5.683907 6.796509 38 H 11.480425 9.855694 8.181869 7.345654 8.376152 39 H 13.639631 12.128766 10.254576 9.444382 10.361296 40 H 12.455007 11.510210 9.162428 8.419861 8.928573 41 H 10.014991 9.053257 6.732611 5.938326 6.488651 42 H 3.736836 3.333557 1.088274 2.173824 2.829854 43 H 4.104000 2.773745 1.093324 2.149672 3.492830 16 17 18 19 20 16 C 0.000000 17 C 1.387027 0.000000 18 C 2.431419 1.398303 0.000000 19 C 2.765200 2.372065 1.374601 0.000000 20 C 2.401551 2.743528 2.393265 1.364247 0.000000 21 C 3.541756 4.678576 4.977691 4.248489 2.985127 22 C 4.478990 5.649185 6.066787 5.453076 4.276357 23 C 6.415738 7.601025 8.196426 7.749691 6.646678 24 C 6.523040 7.603319 7.966630 7.355144 6.287021 25 C 7.824890 8.814565 9.055337 8.386241 7.394927 26 C 8.949381 9.973899 10.307498 9.706750 8.708792 27 C 10.171957 11.132776 11.373897 10.731568 9.789303 28 C 10.406511 11.266270 11.335742 10.603205 9.740038 29 C 9.463140 10.259927 10.215093 9.413051 8.589443 30 C 8.138938 8.994212 9.019171 8.233197 7.341435 31 C 11.765130 12.576256 12.583359 11.833095 11.021806 32 H 4.976807 5.208472 5.468189 5.364540 5.076140 33 H 4.274925 5.415918 6.332035 6.206653 5.230487 34 H 1.083521 2.127441 3.396953 3.847000 3.400597 35 H 3.398770 2.147589 1.088890 2.172764 3.393184 36 H 3.945093 4.863997 4.851654 3.889860 2.679344 37 H 7.269853 8.458457 9.132871 8.758518 7.673915 38 H 8.996978 10.089810 10.562433 10.047485 9.008402 39 H 11.056231 12.040535 12.341817 11.741161 10.788794 40 H 9.877371 10.576485 10.390343 9.526919 8.792298 41 H 7.468980 8.257363 8.169052 7.310810 6.455250 42 H 4.058006 5.018143 5.108866 4.175441 2.919849 43 H 4.450949 5.689167 6.162703 5.480967 4.174874 21 22 23 24 25 21 C 0.000000 22 C 1.385647 0.000000 23 C 3.801166 2.430822 0.000000 24 C 3.534533 2.225627 1.396879 0.000000 25 C 4.808552 3.604177 2.549814 1.471191 0.000000 26 C 6.029159 4.732657 3.020527 2.508561 1.400816 27 C 7.224763 5.987868 4.404580 3.777359 2.421227 28 C 7.416203 6.330051 5.216575 4.266806 2.795845 29 C 6.467928 5.542688 4.965360 3.756600 2.421150 30 C 5.102907 4.158412 3.789115 2.477876 1.401248 31 C 8.795177 7.743743 6.621330 5.696649 4.225706 32 H 6.596473 7.815050 9.873933 10.023113 11.364087 33 H 4.659412 5.297923 6.656603 7.250004 8.695973 34 H 3.871876 4.587305 6.228251 6.566089 7.934067 35 H 6.002797 7.045948 9.118150 8.853775 9.877058 36 H 1.085026 2.090839 4.466307 3.874319 4.926272 37 H 4.847476 3.493485 1.081355 2.233059 2.939405 38 H 6.214703 4.850150 2.716408 2.745932 2.165588 39 H 8.162368 6.879403 5.061374 4.654696 3.405461 40 H 6.946793 6.183090 5.910706 4.625146 3.405631 41 H 4.466247 3.762859 4.059132 2.664694 2.146774 42 H 2.703277 3.911104 6.130881 5.935295 7.126656 43 H 2.782082 3.515921 5.261800 5.427717 6.740528 26 27 28 29 30 26 C 0.000000 27 C 1.385324 0.000000 28 C 2.410083 1.400829 0.000000 29 C 2.789065 2.426435 1.401078 0.000000 30 C 2.415408 2.789263 2.410127 1.384952 0.000000 31 C 3.716501 2.450422 1.429862 2.452866 3.717898 32 H 12.507409 13.754289 13.966782 12.958497 11.631181 33 H 9.554450 10.905075 11.459329 10.761137 9.391062 34 H 8.944209 10.223208 10.598834 9.768517 8.423519 35 H 11.124422 12.142174 12.048671 10.911878 9.773562 36 H 6.254763 7.323297 7.309162 6.213807 4.916880 37 H 2.889886 4.223026 5.269931 5.303990 4.313460 38 H 1.084950 2.130044 3.386068 3.873895 3.406019 39 H 2.148377 1.084533 2.156470 3.408025 3.873777 40 H 3.873712 3.408005 2.156637 1.084665 2.148189 41 H 3.393670 3.873430 3.397361 2.147877 1.084252 42 H 8.330781 9.478597 9.586856 8.565280 7.280418 43 H 7.751130 8.999938 9.357067 8.544012 7.219794 31 32 33 34 35 31 C 0.000000 32 H 15.324885 0.000000 33 H 12.878187 4.161671 0.000000 34 H 11.984977 5.185744 3.804491 0.000000 35 H 13.250811 6.129334 7.321578 4.266622 0.000000 36 H 8.625031 6.780992 5.438413 4.511668 5.821951 37 H 6.602214 10.718068 7.272214 6.973168 10.037722 38 H 4.578574 12.512828 9.286494 8.861722 11.410022 39 H 2.670257 14.644007 11.626835 11.039581 13.111130 40 H 2.673909 13.295742 11.387311 10.283643 11.027428 41 H 4.597785 10.875475 8.954319 7.867493 8.910931 42 H 10.908575 4.577730 3.834852 4.520472 6.147482 43 H 10.730740 5.130811 2.771619 4.496739 7.246557 36 37 38 39 40 36 H 0.000000 37 H 5.544701 0.000000 38 H 6.612462 2.220239 0.000000 39 H 8.326222 4.668477 2.454104 0.000000 40 H 6.534908 6.328922 4.958504 4.301871 0.000000 41 H 4.102495 4.793394 4.298598 4.957957 2.482394 42 H 2.681636 7.108052 8.503346 10.412800 8.900934 43 H 3.326455 6.095175 7.711769 9.823313 9.073901 41 42 43 41 H 0.000000 42 H 6.537050 0.000000 43 H 6.702021 1.783562 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): 0.3177097 0.0584339 0.0553671 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 2805.3615385715 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 : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.92D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-102033.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= 36834048. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 2679. Iteration 1 A*A^-1 deviation from orthogonality is 1.80D-15 for 968 561. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 2679. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 3187 994. Error on total polarization charges = 0.00580 SCF Done: E(RPBE1PBE) = -1753.08832305 A.U. after 1 cycles NFock= 1 Conv=0.95D-09 -V/T= 2.0069 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 519 NBasis= 519 NAE= 108 NBE= 108 NFC= 0 NFV= 0 NROrb= 519 NOA= 108 NOB= 108 NVA= 411 NVB= 411 **** Warning!!: The largest alpha MO coefficient is 0.10717497D+02 **** Warning!!: The smallest alpha delta epsilon is 0.38656939D-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= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 2.2280, EpsInf= 2.1319) 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= 2.2280, EpsInf= 2.1319) 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= 1.64D+03 2.11D+01. AX will form 129 AO Fock derivatives at one time. 129 vectors produced by pass 1 Test12= 4.44D-14 1.00D-09 XBig12= 3.21D+02 4.09D+00. 129 vectors produced by pass 2 Test12= 4.44D-14 1.00D-09 XBig12= 3.65D+00 2.57D-01. 129 vectors produced by pass 3 Test12= 4.44D-14 1.00D-09 XBig12= 2.15D-02 1.48D-02. 129 vectors produced by pass 4 Test12= 4.44D-14 1.00D-09 XBig12= 7.19D-05 8.38D-04. 127 vectors produced by pass 5 Test12= 4.44D-14 1.00D-09 XBig12= 1.43D-07 2.53D-05. 59 vectors produced by pass 6 Test12= 4.44D-14 1.00D-09 XBig12= 1.90D-10 9.70D-07. 3 vectors produced by pass 7 Test12= 4.44D-14 1.00D-09 XBig12= 2.27D-13 2.89D-08. 1 vectors produced by pass 8 Test12= 4.44D-14 1.00D-09 XBig12= 3.57D-16 1.34D-09. InvSVY: IOpt=1 It= 1 EMax= 5.68D-14 Solved reduced A of dimension 835 with 132 vectors. Isotropic polarizability for W= 0.000000 494.94 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 -- -89.11794 -24.79920 -24.79826 -19.27763 -14.49702 Alpha occ. eigenvalues -- -14.43945 -14.42573 -14.41230 -14.39371 -10.35476 Alpha occ. eigenvalues -- -10.34320 -10.32981 -10.32382 -10.32126 -10.31725 Alpha occ. eigenvalues -- -10.30312 -10.30282 -10.30275 -10.30135 -10.29024 Alpha occ. eigenvalues -- -10.28935 -10.28359 -10.28055 -10.27908 -10.27735 Alpha occ. eigenvalues -- -10.27590 -10.26950 -10.25855 -10.25165 -10.23675 Alpha occ. eigenvalues -- -8.08546 -6.02228 -6.01864 -6.01644 -1.25890 Alpha occ. eigenvalues -- -1.25204 -1.12146 -1.10982 -1.03545 -0.94671 Alpha occ. eigenvalues -- -0.94119 -0.92040 -0.90387 -0.87908 -0.86763 Alpha occ. eigenvalues -- -0.86542 -0.83765 -0.80575 -0.80345 -0.77823 Alpha occ. eigenvalues -- -0.77007 -0.74704 -0.69843 -0.68783 -0.66107 Alpha occ. eigenvalues -- -0.65688 -0.64193 -0.63621 -0.62752 -0.61604 Alpha occ. eigenvalues -- -0.60321 -0.59307 -0.57554 -0.56838 -0.55693 Alpha occ. eigenvalues -- -0.54849 -0.53971 -0.52649 -0.52041 -0.51457 Alpha occ. eigenvalues -- -0.50118 -0.48954 -0.48648 -0.48137 -0.47844 Alpha occ. eigenvalues -- -0.47445 -0.46556 -0.46254 -0.45516 -0.45441 Alpha occ. eigenvalues -- -0.44483 -0.44309 -0.43851 -0.43341 -0.43072 Alpha occ. eigenvalues -- -0.42454 -0.40721 -0.40558 -0.39362 -0.39117 Alpha occ. eigenvalues -- -0.38508 -0.38277 -0.37945 -0.36723 -0.35522 Alpha occ. eigenvalues -- -0.34661 -0.34182 -0.34012 -0.33141 -0.32543 Alpha occ. eigenvalues -- -0.30623 -0.29731 -0.29405 -0.28194 -0.27461 Alpha occ. eigenvalues -- -0.27143 -0.24996 -0.19820 Alpha virt. eigenvalues -- -0.15955 -0.07742 -0.02969 -0.01896 -0.00062 Alpha virt. eigenvalues -- 0.00413 0.01110 0.01144 0.03268 0.03500 Alpha virt. eigenvalues -- 0.05716 0.06287 0.07905 0.09989 0.10169 Alpha virt. eigenvalues -- 0.10598 0.11366 0.12579 0.13851 0.14204 Alpha virt. eigenvalues -- 0.14633 0.15185 0.15686 0.16463 0.16882 Alpha virt. eigenvalues -- 0.17564 0.17566 0.17851 0.18306 0.19036 Alpha virt. eigenvalues -- 0.19911 0.20281 0.20836 0.21850 0.22399 Alpha virt. eigenvalues -- 0.23292 0.23892 0.25008 0.25774 0.26900 Alpha virt. eigenvalues -- 0.27334 0.28461 0.29346 0.30072 0.31304 Alpha virt. eigenvalues -- 0.32095 0.32952 0.34077 0.34748 0.35238 Alpha virt. eigenvalues -- 0.36168 0.37174 0.38658 0.40210 0.40543 Alpha virt. eigenvalues -- 0.41394 0.43877 0.44629 0.45379 0.47132 Alpha virt. eigenvalues -- 0.48093 0.48569 0.49617 0.49775 0.50136 Alpha virt. eigenvalues -- 0.50791 0.51650 0.52463 0.53331 0.53841 Alpha virt. eigenvalues -- 0.53991 0.54248 0.54770 0.55130 0.55852 Alpha virt. eigenvalues -- 0.56492 0.56705 0.57725 0.57756 0.58058 Alpha virt. eigenvalues -- 0.58861 0.59563 0.59666 0.60117 0.60141 Alpha virt. eigenvalues -- 0.60906 0.61770 0.62481 0.62828 0.62844 Alpha virt. eigenvalues -- 0.64171 0.64692 0.65328 0.65965 0.66659 Alpha virt. eigenvalues -- 0.66750 0.67058 0.67349 0.67871 0.68859 Alpha virt. eigenvalues -- 0.70757 0.70845 0.71333 0.71909 0.72581 Alpha virt. eigenvalues -- 0.72934 0.73230 0.74191 0.74874 0.75945 Alpha virt. eigenvalues -- 0.76507 0.77374 0.77755 0.78046 0.78651 Alpha virt. eigenvalues -- 0.79194 0.79382 0.79987 0.80539 0.81180 Alpha virt. eigenvalues -- 0.82175 0.82835 0.83372 0.83624 0.84124 Alpha virt. eigenvalues -- 0.84821 0.85192 0.85938 0.86512 0.86931 Alpha virt. eigenvalues -- 0.87364 0.88040 0.88578 0.88872 0.89247 Alpha virt. eigenvalues -- 0.90381 0.90528 0.90830 0.91910 0.92839 Alpha virt. eigenvalues -- 0.93251 0.94388 0.94833 0.95453 0.96636 Alpha virt. eigenvalues -- 0.97512 0.98557 0.99241 0.99939 1.01088 Alpha virt. eigenvalues -- 1.01736 1.02872 1.04345 1.05659 1.06367 Alpha virt. eigenvalues -- 1.07925 1.10462 1.11372 1.11805 1.12939 Alpha virt. eigenvalues -- 1.13438 1.15527 1.16513 1.16713 1.18237 Alpha virt. eigenvalues -- 1.19728 1.20635 1.21621 1.22659 1.22971 Alpha virt. eigenvalues -- 1.23986 1.24405 1.25158 1.25834 1.27955 Alpha virt. eigenvalues -- 1.28148 1.29719 1.30344 1.30851 1.31549 Alpha virt. eigenvalues -- 1.31994 1.33810 1.34973 1.35676 1.35962 Alpha virt. eigenvalues -- 1.36483 1.36828 1.37265 1.37897 1.38648 Alpha virt. eigenvalues -- 1.39315 1.40551 1.41465 1.42570 1.42988 Alpha virt. eigenvalues -- 1.43994 1.44800 1.46215 1.46991 1.47528 Alpha virt. eigenvalues -- 1.47789 1.49167 1.50131 1.50229 1.51079 Alpha virt. eigenvalues -- 1.52261 1.52325 1.53575 1.54520 1.55462 Alpha virt. eigenvalues -- 1.58113 1.58868 1.61786 1.62569 1.64279 Alpha virt. eigenvalues -- 1.66721 1.67230 1.69058 1.70729 1.72083 Alpha virt. eigenvalues -- 1.72967 1.74950 1.75972 1.76649 1.77215 Alpha virt. eigenvalues -- 1.77676 1.78755 1.79452 1.80262 1.81107 Alpha virt. eigenvalues -- 1.82001 1.82482 1.83556 1.83888 1.84719 Alpha virt. eigenvalues -- 1.85826 1.87312 1.88249 1.88744 1.88969 Alpha virt. eigenvalues -- 1.89506 1.91412 1.91630 1.92231 1.92523 Alpha virt. eigenvalues -- 1.93381 1.93496 1.95135 1.95611 1.96199 Alpha virt. eigenvalues -- 1.96403 1.97254 1.97357 1.98768 2.00149 Alpha virt. eigenvalues -- 2.00684 2.01567 2.02778 2.03209 2.03767 Alpha virt. eigenvalues -- 2.05039 2.05422 2.06319 2.06571 2.07506 Alpha virt. eigenvalues -- 2.08849 2.09851 2.10433 2.11075 2.11912 Alpha virt. eigenvalues -- 2.13273 2.13545 2.15489 2.16690 2.17268 Alpha virt. eigenvalues -- 2.19466 2.20431 2.22457 2.23264 2.24776 Alpha virt. eigenvalues -- 2.24947 2.25920 2.26816 2.28028 2.28567 Alpha virt. eigenvalues -- 2.28796 2.30362 2.31059 2.31464 2.31852 Alpha virt. eigenvalues -- 2.32730 2.33130 2.34802 2.36055 2.37018 Alpha virt. eigenvalues -- 2.38265 2.39100 2.39277 2.40003 2.40613 Alpha virt. eigenvalues -- 2.42104 2.43187 2.43929 2.44871 2.45317 Alpha virt. eigenvalues -- 2.47578 2.47856 2.48758 2.49575 2.49911 Alpha virt. eigenvalues -- 2.50493 2.51830 2.52364 2.53424 2.53738 Alpha virt. eigenvalues -- 2.55387 2.55871 2.57392 2.58539 2.60186 Alpha virt. eigenvalues -- 2.60521 2.61056 2.62233 2.63522 2.64195 Alpha virt. eigenvalues -- 2.64415 2.64712 2.64824 2.66397 2.67162 Alpha virt. eigenvalues -- 2.67683 2.68959 2.70287 2.70949 2.71401 Alpha virt. eigenvalues -- 2.72637 2.75118 2.77290 2.77698 2.79023 Alpha virt. eigenvalues -- 2.81506 2.82814 2.83533 2.83891 2.83955 Alpha virt. eigenvalues -- 2.85504 2.88036 2.89769 2.91509 2.94518 Alpha virt. eigenvalues -- 2.96291 2.96723 2.98172 2.99476 3.05162 Alpha virt. eigenvalues -- 3.05456 3.07510 3.08395 3.10115 3.13357 Alpha virt. eigenvalues -- 3.15345 3.17444 3.19352 3.19718 3.21994 Alpha virt. eigenvalues -- 3.25765 3.27472 3.31498 3.33995 3.36611 Alpha virt. eigenvalues -- 3.39680 3.41945 3.42819 3.45080 3.45687 Alpha virt. eigenvalues -- 3.50157 3.51988 3.52461 3.58488 3.68582 Alpha virt. eigenvalues -- 3.81234 3.84466 3.95856 4.05026 4.06216 Alpha virt. eigenvalues -- 4.07190 4.10390 4.12675 4.14063 4.16031 Alpha virt. eigenvalues -- 4.16322 4.18533 4.19973 4.23737 4.24402 Alpha virt. eigenvalues -- 4.30063 4.33869 4.35594 4.39860 4.42984 Alpha virt. eigenvalues -- 4.43512 4.44365 4.48396 4.54988 4.63924 Alpha virt. eigenvalues -- 4.66036 4.72455 4.79781 4.91802 5.24667 Alpha virt. eigenvalues -- 5.55795 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 15.267234 -0.000000 -0.000003 0.022247 -0.000448 0.000000 2 F -0.000000 9.094297 0.000000 0.000000 0.000000 0.000000 3 F -0.000003 0.000000 9.131160 0.000010 0.000001 -0.000000 4 O 0.022247 0.000000 0.000010 8.206267 0.287650 -0.000054 5 H -0.000448 0.000000 0.000001 0.287650 0.386184 0.000004 6 N 0.000000 0.000000 -0.000000 -0.000054 0.000004 6.751639 7 N 0.000000 0.000000 -0.000056 0.000116 0.000002 -0.066849 8 N -0.000032 -0.000000 -0.000390 -0.002099 -0.000229 -0.077026 9 N -0.074790 -0.000000 -0.000006 0.000238 0.000006 -0.000000 10 N -0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C -0.000000 -0.000000 0.000008 0.000005 0.000001 0.449198 12 C 0.000002 -0.000000 -0.000010 0.003478 -0.000321 0.509547 13 C 0.000017 0.000000 -0.003258 -0.068936 0.008654 0.005699 14 C -0.002374 -0.000020 -0.001745 0.199184 -0.025948 -0.000052 15 C 0.000922 0.004341 -0.063201 -0.035797 -0.005744 -0.000090 16 C -0.000023 -0.041163 0.002132 -0.004474 0.004795 -0.000219 17 C -0.000010 0.277336 0.000078 0.000915 -0.000034 -0.000013 18 C 0.000001 -0.042329 0.001991 -0.000009 -0.000034 0.000000 19 C -0.000003 0.004106 -0.039030 -0.000080 0.000010 0.000001 20 C -0.000074 0.000060 0.248922 0.002504 0.000421 0.000012 21 C -0.077217 0.000000 -0.002738 -0.056505 -0.003933 -0.000001 22 C 0.265697 0.000000 0.000797 -0.008200 0.001375 0.000000 23 C 0.302025 0.000000 0.000000 0.000615 -0.000167 0.000000 24 C -0.075377 0.000000 -0.000000 0.000024 -0.000002 0.000000 25 C 0.001785 0.000000 0.000000 0.000000 0.000000 0.000000 26 C 0.000139 -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 0.000014 0.000000 -0.000000 0.000000 -0.000000 -0.000000 30 C 0.000152 -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 -0.041933 33 H 0.000033 -0.000000 0.000000 0.004385 -0.000167 -0.030049 34 H -0.000076 -0.000735 -0.000014 0.007180 0.001073 0.000009 35 H -0.000000 0.000103 -0.000008 -0.000000 -0.000000 0.000000 36 H 0.004383 -0.000000 0.018308 0.002688 -0.000043 -0.000000 37 H -0.028064 0.000000 0.000000 -0.000000 0.000000 0.000000 38 H 0.000003 -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 0.000094 -0.000000 0.000000 0.000000 -0.000000 0.000000 42 H -0.000024 -0.000000 0.013129 0.002863 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-0.037791 0.000000 26 C 0.002295 0.373170 -0.028401 0.000484 0.004282 0.000000 27 C 0.000071 -0.030765 0.379888 0.003852 0.000443 -0.000000 28 C 0.000001 0.003407 -0.037432 -0.038629 0.003394 0.000000 29 C 0.000001 0.000504 0.003781 0.380735 -0.032425 -0.000000 30 C -0.000176 0.004350 0.000535 -0.027976 0.377872 -0.000000 31 C 0.000000 -0.000203 -0.005069 -0.005256 -0.000174 0.000000 32 H 0.000000 0.000000 0.000000 0.000000 -0.000000 -0.000022 33 H 0.000000 0.000000 0.000000 0.000000 -0.000000 -0.000094 34 H -0.000000 -0.000000 -0.000000 0.000000 0.000000 -0.000000 35 H 0.000000 -0.000000 0.000000 -0.000000 -0.000000 -0.000000 36 H 0.000001 0.000000 0.000000 -0.000000 0.000078 0.000496 37 H 0.454585 0.002671 -0.000002 0.000000 -0.000008 0.000000 38 H 0.002671 0.540954 -0.004206 0.000015 -0.000131 0.000000 39 H -0.000002 -0.004206 0.514312 -0.000130 0.000014 0.000000 40 H 0.000000 0.000015 -0.000130 0.512613 -0.003942 0.000000 41 H -0.000008 -0.000131 0.000014 -0.003942 0.507490 0.000000 42 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.483779 43 H 0.000000 -0.000000 0.000000 0.000000 -0.000000 -0.017466 43 1 S 0.000951 2 F -0.000000 3 F 0.000150 4 O -0.001485 5 H -0.000315 6 N 0.000116 7 N 0.002567 8 N -0.037299 9 N -0.000024 10 N 0.000000 11 C -0.000215 12 C -0.000813 13 C 0.386187 14 C -0.042111 15 C 0.006058 16 C 0.000014 17 C -0.000000 18 C 0.000000 19 C -0.000001 20 C 0.000008 21 C -0.002089 22 C 0.001015 23 C -0.000002 24 C -0.000001 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 0.001090 34 H -0.000007 35 H -0.000000 36 H 0.000128 37 H 0.000000 38 H -0.000000 39 H 0.000000 40 H 0.000000 41 H -0.000000 42 H -0.017466 43 H 0.517690 Mulliken charges: 1 1 S 0.392816 2 F -0.295996 3 F -0.306227 4 O -0.562731 5 H 0.347412 6 N -0.499772 7 N -0.273452 8 N -0.305858 9 N -0.497375 10 N -0.499542 11 C 0.191526 12 C 0.282256 13 C -0.071407 14 C 0.148935 15 C -0.016338 16 C -0.231463 17 C 0.357130 18 C -0.223769 19 C -0.131454 20 C 0.318296 21 C -0.085878 22 C 0.042219 23 C -0.371303 24 C 0.289634 25 C 0.047217 26 C -0.150447 27 C -0.113662 28 C 0.043657 29 C -0.107446 30 C -0.132709 31 C 0.274925 32 H 0.161575 33 H 0.179089 34 H 0.155054 35 H 0.159412 36 H 0.212272 37 H 0.212235 38 H 0.152298 39 H 0.173672 40 H 0.175110 41 H 0.176104 42 H 0.198136 43 H 0.185851 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 0.392816 2 F -0.295996 3 F -0.306227 4 O -0.215319 6 N -0.499772 7 N -0.273452 8 N -0.305858 9 N -0.497375 10 N -0.499542 11 C 0.353101 12 C 0.461346 13 C 0.312580 14 C 0.148935 15 C -0.016338 16 C -0.076409 17 C 0.357130 18 C -0.064358 19 C -0.131454 20 C 0.318296 21 C 0.126394 22 C 0.042219 23 C -0.159069 24 C 0.289634 25 C 0.047217 26 C 0.001851 27 C 0.060010 28 C 0.043657 29 C 0.067664 30 C 0.043395 31 C 0.274925 APT charges: 1 1 S 0.281199 2 F -0.717621 3 F -0.319978 4 O -0.459706 5 H 0.198988 6 N -0.552525 7 N -0.273824 8 N -0.374104 9 N -0.093236 10 N -0.508147 11 C 0.262310 12 C 0.382041 13 C 0.489129 14 C 0.125452 15 C 0.253571 16 C -0.243138 17 C 0.727611 18 C 0.437009 19 C -0.650097 20 C 0.138788 21 C 0.354439 22 C 0.045406 23 C -0.565230 24 C 0.007574 25 C 0.195771 26 C -0.169901 27 C 0.040797 28 C -0.066198 29 C 0.010944 30 C -0.196707 31 C 0.390739 32 H 0.073259 33 H 0.108448 34 H 0.103163 35 H -0.012528 36 H 0.066873 37 H 0.150975 38 H 0.081935 39 H 0.059270 40 H 0.061970 41 H 0.107441 42 H 0.059355 43 H -0.011516 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 S 0.281199 2 F -0.717621 3 F -0.319978 4 O -0.260719 6 N -0.552525 7 N -0.273824 8 N -0.374104 9 N -0.093236 10 N -0.508147 11 C 0.335568 12 C 0.490489 13 C 0.536968 14 C 0.125452 15 C 0.253571 16 C -0.139975 17 C 0.727611 18 C 0.424480 19 C -0.650097 20 C 0.138788 21 C 0.421312 22 C 0.045406 23 C -0.414254 24 C 0.007574 25 C 0.195771 26 C -0.087966 27 C 0.100067 28 C -0.066198 29 C 0.072914 30 C -0.089266 31 C 0.390739 Electronic spatial extent (au): = 101855.9565 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0160 Y= -7.0874 Z= 3.9172 Tot= 8.0979 Quadrupole moment (field-independent basis, Debye-Ang): XX= -183.5009 YY= -279.8272 ZZ= -201.8352 XY= -7.8455 XZ= 31.0006 YZ= -40.4355 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 38.2202 YY= -58.1061 ZZ= 19.8859 XY= -7.8455 XZ= 31.0006 YZ= -40.4355 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -1153.3338 YYY= -5206.1618 ZZZ= -5224.0010 XYY= -500.6109 XXY= -1393.6494 XXZ= -1173.1244 XZZ= -9.6872 YZZ= -2329.6581 YYZ= -1964.8586 XYZ= 163.9821 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -7814.4265 YYYY= -75849.3132 ZZZZ= -108607.8132 XXXY= -8331.3379 XXXZ= -5480.9406 YYYX= -9793.5972 YYYZ= -36517.5309 ZZZX= -1677.0415 ZZZY= -50731.2045 XXYY= -12295.2054 XXZZ= -12626.6073 YYZZ= -34898.2210 XXYZ= -9115.5083 YYXZ= -1034.5550 ZZXY= -371.8351 N-N= 2.805361538572D+03 E-N=-9.715550992700D+03 KE= 1.740996687793D+03 Exact polarizability: 200.342 -47.552 398.559 -1.902-174.028 885.916 Approx polarizability: 325.843-244.4201272.880 282.793********2196.278 D2PCM: C-PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -1.3717 -0.0013 -0.0009 -0.0006 0.4630 3.8520 Low frequencies --- 13.9904 16.5616 27.5913 Diagonal vibrational polarizability: 189.4105474 129.9249920 179.9631575 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 -- 13.9405 16.4997 27.5849 Red. masses -- 7.3897 4.3802 8.3809 Frc consts -- 0.0008 0.0007 0.0038 IR Inten -- 0.5552 0.0862 2.1285 Atom AN X Y Z X Y Z X Y Z 1 16 0.07 -0.02 0.01 -0.02 0.00 -0.00 0.19 0.06 0.03 2 9 -0.14 0.00 0.22 0.05 -0.06 -0.07 0.02 0.06 -0.08 3 9 0.11 -0.02 -0.01 -0.07 0.01 0.00 -0.05 0.07 -0.00 4 8 0.10 -0.02 0.00 0.00 0.00 0.00 -0.07 0.07 0.00 5 1 0.10 -0.03 0.02 0.00 -0.01 -0.01 -0.07 0.08 0.05 6 7 -0.06 0.03 -0.11 0.05 0.04 0.03 -0.04 -0.23 0.10 7 7 -0.03 0.02 -0.07 0.00 0.04 0.03 -0.09 -0.15 -0.09 8 7 0.02 0.01 -0.08 0.00 0.03 0.03 -0.05 -0.06 0.00 9 7 0.09 -0.01 -0.00 -0.04 -0.00 -0.00 0.03 0.05 0.02 10 7 -0.18 0.04 -0.09 0.11 0.01 0.03 -0.21 -0.12 -0.00 11 6 -0.08 0.03 -0.09 0.03 0.04 0.03 -0.09 -0.24 -0.02 12 6 0.00 0.01 -0.10 0.03 0.04 0.03 -0.02 -0.11 0.12 13 6 0.08 -0.01 -0.06 -0.02 0.03 0.02 -0.05 0.05 -0.02 14 6 0.10 -0.02 0.00 -0.02 0.01 0.00 -0.05 0.07 -0.01 15 6 0.04 -0.02 0.06 -0.02 -0.01 -0.02 -0.04 0.07 -0.02 16 6 -0.02 -0.01 0.11 0.01 -0.03 -0.03 -0.02 0.07 -0.04 17 6 -0.08 -0.00 0.16 0.02 -0.04 -0.05 0.00 0.06 -0.06 18 6 -0.07 -0.00 0.17 -0.01 -0.05 -0.05 0.01 0.06 -0.07 19 6 -0.01 -0.01 0.11 -0.04 -0.03 -0.03 -0.01 0.06 -0.05 20 6 0.05 -0.02 0.05 -0.04 -0.01 -0.02 -0.03 0.07 -0.03 21 6 0.14 -0.03 0.01 -0.04 0.00 -0.00 -0.03 0.08 -0.01 22 6 0.11 -0.02 0.01 -0.03 0.00 -0.00 0.05 0.06 0.01 23 6 0.02 -0.01 -0.01 -0.02 -0.00 -0.00 0.23 0.04 0.04 24 6 0.04 -0.01 -0.01 -0.03 -0.01 -0.00 0.12 0.03 0.03 25 6 -0.00 0.00 -0.02 -0.02 -0.01 0.00 0.08 0.01 0.03 26 6 -0.17 0.00 -0.06 -0.23 -0.02 -0.05 -0.01 -0.02 -0.01 27 6 -0.21 0.01 -0.07 -0.20 -0.02 -0.04 -0.08 -0.05 -0.02 28 6 -0.09 0.02 -0.06 0.04 0.00 0.02 -0.05 -0.05 0.02 29 6 0.08 0.03 -0.03 0.25 0.02 0.07 0.05 -0.03 0.06 30 6 0.12 0.02 -0.01 0.21 0.01 0.06 0.12 0.00 0.06 31 6 -0.13 0.04 -0.08 0.08 0.01 0.03 -0.13 -0.09 0.00 32 1 -0.13 0.05 -0.10 0.04 0.04 0.03 -0.11 -0.33 -0.07 33 1 0.03 0.01 -0.11 0.03 0.04 0.03 0.01 -0.06 0.20 34 1 -0.04 -0.01 0.11 0.04 -0.03 -0.03 -0.02 0.07 -0.03 35 1 -0.12 0.00 0.23 -0.00 -0.06 -0.07 0.04 0.06 -0.10 36 1 0.16 -0.03 0.02 -0.06 0.01 -0.00 -0.09 0.08 -0.02 37 1 -0.00 -0.01 -0.01 -0.00 -0.01 -0.00 0.33 0.03 0.05 38 1 -0.28 -0.01 -0.07 -0.43 -0.04 -0.10 -0.05 -0.02 -0.04 39 1 -0.34 0.01 -0.10 -0.36 -0.03 -0.08 -0.16 -0.08 -0.05 40 1 0.18 0.04 -0.01 0.43 0.03 0.11 0.08 -0.03 0.08 41 1 0.25 0.02 0.01 0.37 0.03 0.10 0.19 0.03 0.10 42 1 0.09 -0.02 -0.06 -0.04 0.04 0.02 -0.05 0.06 -0.10 43 1 0.11 -0.02 -0.10 -0.02 0.04 0.03 -0.05 0.09 0.02 4 5 6 A A A Frequencies -- 30.5637 41.8833 44.8944 Red. masses -- 8.0851 6.8205 9.6831 Frc consts -- 0.0044 0.0070 0.0115 IR Inten -- 0.4733 1.0012 1.5842 Atom AN X Y Z X Y Z X Y Z 1 16 -0.08 0.05 -0.08 0.11 -0.04 0.03 0.04 -0.12 0.00 2 9 -0.17 -0.01 0.15 -0.19 0.09 0.04 0.11 0.14 -0.12 3 9 -0.00 0.05 -0.07 0.03 -0.05 -0.06 -0.16 0.01 0.24 4 8 0.07 0.05 -0.02 -0.12 -0.03 -0.05 -0.00 -0.03 -0.07 5 1 0.08 0.03 -0.06 -0.12 -0.02 0.01 -0.00 -0.03 -0.06 6 7 0.28 -0.16 0.16 0.13 0.06 0.03 0.13 -0.03 0.05 7 7 0.00 -0.09 -0.07 0.23 0.02 0.13 -0.14 -0.02 -0.04 8 7 0.09 -0.01 0.03 -0.01 -0.02 0.04 0.00 0.00 0.00 9 7 -0.03 0.04 -0.04 -0.07 -0.04 -0.03 -0.00 -0.12 -0.01 10 7 0.12 -0.08 0.03 -0.03 0.08 -0.06 0.03 0.26 -0.14 11 6 0.13 -0.18 0.01 0.30 0.07 0.11 -0.06 -0.04 -0.02 12 6 0.25 -0.05 0.16 -0.06 0.00 -0.01 0.16 -0.01 0.06 13 6 0.03 0.09 -0.01 -0.08 -0.06 0.04 -0.02 0.01 -0.01 14 6 0.03 0.06 -0.03 -0.10 -0.04 -0.03 -0.02 -0.03 -0.01 15 6 -0.00 0.04 -0.01 -0.06 -0.01 -0.04 -0.03 0.01 0.03 16 6 -0.05 0.02 0.04 -0.12 0.02 -0.02 0.04 0.05 -0.06 17 6 -0.12 0.01 0.09 -0.12 0.05 0.01 0.03 0.10 -0.02 18 6 -0.15 0.01 0.10 -0.05 0.06 -0.01 -0.08 0.10 0.14 19 6 -0.10 0.03 0.04 0.01 0.02 -0.04 -0.14 0.06 0.23 20 6 -0.03 0.04 -0.01 -0.01 -0.01 -0.05 -0.11 0.03 0.17 21 6 0.01 0.05 -0.03 -0.12 -0.04 -0.04 -0.02 -0.09 0.01 22 6 -0.03 0.05 -0.05 -0.05 -0.04 -0.02 0.01 -0.12 -0.01 23 6 -0.10 0.03 -0.09 0.16 -0.04 0.04 0.05 -0.11 0.01 24 6 -0.06 0.03 -0.06 0.04 -0.04 0.01 0.02 -0.11 -0.00 25 6 -0.04 0.01 -0.05 0.04 -0.02 0.00 0.01 -0.07 -0.02 26 6 -0.01 -0.01 -0.06 0.01 -0.00 0.01 0.01 -0.01 0.02 27 6 0.02 -0.03 -0.04 -0.00 0.02 -0.00 0.01 0.06 -0.00 28 6 0.03 -0.03 -0.01 0.01 0.02 -0.02 0.02 0.07 -0.08 29 6 -0.01 -0.02 -0.01 0.03 0.00 -0.03 0.02 0.02 -0.13 30 6 -0.05 0.00 -0.03 0.05 -0.02 -0.02 0.01 -0.06 -0.10 31 6 0.07 -0.06 0.01 -0.01 0.05 -0.04 0.02 0.16 -0.11 32 1 0.10 -0.26 -0.03 0.47 0.11 0.17 -0.14 -0.06 -0.04 33 1 0.34 -0.00 0.26 -0.23 -0.02 -0.08 0.30 0.01 0.10 34 1 -0.03 0.02 0.04 -0.18 0.02 0.00 0.12 0.06 -0.17 35 1 -0.20 -0.01 0.15 -0.04 0.09 0.01 -0.10 0.11 0.17 36 1 0.03 0.05 -0.02 -0.18 -0.03 -0.05 -0.04 -0.10 0.05 37 1 -0.15 0.02 -0.11 0.28 -0.04 0.08 0.07 -0.11 0.02 38 1 -0.00 -0.01 -0.08 -0.01 -0.01 0.03 0.00 -0.02 0.08 39 1 0.05 -0.04 -0.04 -0.03 0.03 0.00 0.01 0.11 0.04 40 1 -0.01 -0.02 0.01 0.04 0.01 -0.05 0.02 0.02 -0.18 41 1 -0.07 0.02 -0.02 0.06 -0.03 -0.03 0.01 -0.10 -0.13 42 1 -0.02 0.11 -0.08 -0.06 -0.07 0.08 -0.06 0.02 -0.01 43 1 0.04 0.17 0.05 -0.13 -0.10 0.05 -0.00 0.04 0.00 7 8 9 A A A Frequencies -- 57.5806 63.0361 86.5191 Red. masses -- 7.7049 7.7520 8.1633 Frc consts -- 0.0151 0.0181 0.0360 IR Inten -- 0.1899 0.9147 0.2364 Atom AN X Y Z X Y Z X Y Z 1 16 0.17 -0.02 0.05 0.15 0.02 0.01 -0.05 -0.03 -0.10 2 9 -0.06 0.04 0.05 0.07 -0.03 -0.00 -0.04 -0.08 0.11 3 9 0.14 -0.04 -0.08 -0.07 0.06 0.07 -0.01 0.10 -0.05 4 8 0.01 -0.01 0.00 0.06 0.04 0.02 0.08 0.10 0.04 5 1 0.02 -0.03 0.06 0.06 0.03 0.03 0.09 0.06 -0.01 6 7 0.02 0.04 0.04 -0.19 -0.09 -0.03 -0.21 -0.05 0.13 7 7 -0.24 0.03 0.00 0.24 -0.05 -0.02 0.07 0.02 0.04 8 7 0.00 0.03 0.04 0.01 -0.02 -0.03 0.02 0.08 0.10 9 7 -0.17 -0.03 -0.03 -0.08 0.01 -0.03 0.02 -0.09 0.04 10 7 0.23 0.05 0.05 0.27 -0.00 0.06 -0.04 0.24 -0.18 11 6 -0.22 0.04 -0.00 0.12 -0.09 -0.02 -0.06 -0.06 0.07 12 6 0.15 0.03 0.06 -0.25 -0.05 -0.04 -0.15 0.04 0.15 13 6 -0.00 0.00 0.04 0.05 0.04 -0.03 0.01 0.16 0.07 14 6 -0.01 -0.01 0.01 0.06 0.04 0.01 0.02 0.11 0.05 15 6 0.01 -0.00 -0.00 0.03 0.02 0.02 0.01 0.07 0.03 16 6 -0.05 0.01 0.04 0.07 0.01 -0.00 -0.01 0.03 0.08 17 6 0.00 0.02 0.00 0.03 -0.01 0.03 0.00 -0.03 0.03 18 6 0.12 0.03 -0.08 -0.07 -0.01 0.09 0.07 -0.03 -0.10 19 6 0.17 0.01 -0.11 -0.11 0.01 0.11 0.08 0.01 -0.14 20 6 0.10 -0.01 -0.06 -0.05 0.03 0.06 0.03 0.06 -0.06 21 6 -0.07 -0.01 -0.00 0.05 0.04 0.01 -0.02 0.05 0.05 22 6 -0.06 -0.02 -0.00 0.03 0.02 -0.01 -0.01 -0.02 0.01 23 6 0.11 -0.03 0.03 0.04 0.01 -0.02 -0.03 -0.12 -0.08 24 6 -0.09 -0.04 -0.01 -0.08 0.01 -0.04 0.01 -0.14 -0.00 25 6 -0.14 -0.03 -0.03 -0.15 -0.00 -0.06 0.04 -0.14 0.00 26 6 -0.13 -0.02 -0.02 -0.14 -0.01 -0.06 0.04 -0.10 0.03 27 6 -0.08 -0.01 -0.01 -0.09 -0.01 -0.04 0.04 -0.05 0.02 28 6 -0.04 -0.00 -0.01 -0.06 -0.01 -0.03 0.04 -0.04 -0.04 29 6 -0.09 -0.02 -0.03 -0.12 -0.01 -0.04 0.06 -0.08 -0.08 30 6 -0.14 -0.03 -0.04 -0.17 -0.01 -0.05 0.06 -0.13 -0.05 31 6 0.10 0.02 0.02 0.10 -0.01 0.01 0.01 0.07 -0.10 32 1 -0.38 0.04 -0.03 0.24 -0.12 -0.01 -0.05 -0.12 0.04 33 1 0.35 0.03 0.09 -0.47 -0.03 -0.05 -0.23 0.08 0.20 34 1 -0.14 0.01 0.10 0.14 0.01 -0.04 -0.04 0.02 0.15 35 1 0.16 0.05 -0.10 -0.12 -0.03 0.13 0.10 -0.05 -0.16 36 1 -0.15 -0.01 -0.02 0.00 0.04 0.00 -0.03 0.05 0.10 37 1 0.22 -0.04 0.06 0.08 0.00 -0.02 -0.05 -0.14 -0.12 38 1 -0.15 -0.03 -0.01 -0.15 -0.01 -0.07 0.04 -0.11 0.07 39 1 -0.06 0.00 0.00 -0.06 -0.01 -0.04 0.04 -0.01 0.05 40 1 -0.07 -0.01 -0.04 -0.11 -0.01 -0.03 0.06 -0.08 -0.12 41 1 -0.16 -0.04 -0.05 -0.19 -0.01 -0.06 0.07 -0.17 -0.08 42 1 -0.00 -0.00 0.07 0.04 0.05 -0.10 -0.03 0.18 0.01 43 1 -0.02 -0.02 0.03 0.07 0.08 -0.01 0.03 0.23 0.12 10 11 12 A A A Frequencies -- 104.0043 128.9120 138.9747 Red. masses -- 6.6862 7.7403 9.5776 Frc consts -- 0.0426 0.0758 0.1090 IR Inten -- 2.6391 1.5648 0.6703 Atom AN X Y Z X Y Z X Y Z 1 16 -0.01 -0.03 0.04 -0.01 0.08 -0.06 -0.03 -0.03 -0.02 2 9 -0.04 -0.01 0.03 0.07 -0.04 -0.06 -0.16 0.02 0.08 3 9 -0.11 0.04 0.09 0.08 0.04 -0.18 -0.18 -0.01 0.18 4 8 -0.02 0.02 0.00 -0.20 0.03 0.06 -0.04 -0.02 -0.02 5 1 -0.02 0.00 0.11 -0.22 0.15 0.04 -0.05 -0.00 -0.06 6 7 0.18 -0.02 -0.06 0.05 0.05 -0.02 -0.11 0.03 0.08 7 7 -0.01 0.00 -0.16 -0.06 -0.02 0.10 0.01 0.01 0.16 8 7 -0.12 0.03 -0.15 -0.01 -0.09 0.04 0.10 -0.01 0.14 9 7 0.16 -0.03 0.09 0.22 0.04 0.10 0.28 0.00 0.01 10 7 0.09 0.09 0.04 0.16 0.21 -0.04 0.17 -0.27 0.06 11 6 0.17 -0.03 -0.11 -0.03 0.06 0.06 -0.11 0.03 0.12 12 6 0.01 0.01 -0.09 0.06 -0.05 -0.03 0.02 -0.00 0.10 13 6 -0.06 0.06 -0.14 -0.02 -0.15 0.05 0.01 -0.04 0.11 14 6 -0.03 0.02 0.02 -0.05 0.02 0.01 -0.03 -0.03 -0.02 15 6 -0.09 0.03 0.06 0.02 0.03 -0.03 0.02 -0.02 -0.06 16 6 -0.10 0.02 0.08 0.04 0.01 -0.04 0.01 -0.01 -0.06 17 6 -0.01 0.00 -0.01 -0.02 -0.01 -0.01 -0.02 0.00 -0.03 18 6 0.14 0.00 -0.17 -0.14 -0.01 0.07 0.08 -0.00 -0.11 19 6 0.12 0.01 -0.15 -0.13 -0.00 0.04 0.06 -0.00 -0.08 20 6 -0.03 0.03 0.00 -0.01 0.03 -0.05 -0.02 -0.02 -0.01 21 6 0.11 -0.02 0.07 0.07 0.08 0.03 0.05 -0.03 -0.01 22 6 0.13 -0.02 0.08 0.13 0.08 0.05 0.16 -0.03 0.00 23 6 -0.07 -0.03 0.03 0.03 0.01 -0.04 0.01 0.01 -0.02 24 6 0.03 -0.03 0.06 0.13 -0.01 0.04 0.16 0.02 -0.01 25 6 -0.03 -0.04 0.05 0.04 -0.07 0.03 0.08 0.07 -0.06 26 6 -0.06 -0.03 0.05 -0.03 -0.08 0.01 -0.00 0.08 -0.08 27 6 -0.08 -0.02 0.04 -0.12 -0.09 -0.00 -0.10 0.09 -0.12 28 6 -0.07 -0.01 0.03 -0.13 -0.10 -0.00 -0.11 0.09 -0.15 29 6 -0.08 -0.03 0.02 -0.12 -0.09 0.00 -0.09 0.09 -0.15 30 6 -0.06 -0.04 0.03 -0.04 -0.08 0.02 0.01 0.07 -0.12 31 6 -0.00 0.03 0.04 -0.02 0.00 -0.01 -0.01 -0.01 -0.08 32 1 0.28 -0.05 -0.10 -0.05 0.13 0.09 -0.19 0.06 0.11 33 1 -0.04 0.03 -0.07 0.11 -0.09 -0.08 0.05 -0.01 0.09 34 1 -0.17 0.02 0.16 0.11 0.01 -0.08 -0.02 -0.01 -0.05 35 1 0.27 0.02 -0.31 -0.21 -0.03 0.13 0.15 0.02 -0.18 36 1 0.15 -0.02 0.10 0.15 0.08 0.01 0.08 -0.03 -0.00 37 1 -0.17 -0.03 -0.00 -0.05 -0.01 -0.10 -0.10 0.03 -0.03 38 1 -0.04 -0.03 0.07 0.00 -0.08 0.01 0.03 0.08 -0.06 39 1 -0.08 -0.01 0.05 -0.14 -0.10 -0.01 -0.13 0.11 -0.11 40 1 -0.09 -0.03 0.01 -0.15 -0.10 0.00 -0.12 0.09 -0.17 41 1 -0.05 -0.04 0.03 -0.01 -0.07 0.03 0.05 0.05 -0.13 42 1 -0.10 0.08 -0.20 0.11 -0.20 0.14 0.01 -0.05 0.16 43 1 0.02 0.12 -0.16 -0.12 -0.28 0.03 -0.07 -0.07 0.15 13 14 15 A A A Frequencies -- 154.9818 163.9626 174.5041 Red. masses -- 8.3989 8.7621 9.5423 Frc consts -- 0.1189 0.1388 0.1712 IR Inten -- 8.0143 10.0734 1.2982 Atom AN X Y Z X Y Z X Y Z 1 16 0.06 0.11 -0.08 -0.02 0.08 -0.01 0.01 -0.11 0.10 2 9 -0.03 -0.09 0.17 -0.17 0.13 -0.03 -0.12 -0.05 0.11 3 9 -0.16 0.06 0.24 -0.08 -0.19 0.15 -0.12 0.26 -0.06 4 8 -0.16 0.02 0.10 0.17 -0.07 -0.03 -0.03 0.02 -0.22 5 1 -0.19 0.13 0.12 0.19 -0.16 -0.18 -0.05 0.08 -0.03 6 7 0.08 0.04 -0.09 -0.08 -0.01 0.01 -0.06 -0.00 -0.08 7 7 -0.06 -0.06 0.08 0.07 0.02 -0.02 0.07 -0.04 0.03 8 7 -0.03 -0.14 -0.01 0.11 0.04 0.02 0.16 -0.07 0.01 9 7 -0.15 0.08 -0.05 0.03 0.10 -0.01 -0.02 -0.07 -0.01 10 7 -0.08 0.08 -0.13 0.04 0.31 -0.05 -0.08 0.07 0.08 11 6 0.00 0.05 0.02 -0.05 -0.02 -0.02 -0.07 0.01 -0.03 12 6 0.06 -0.09 -0.10 0.02 0.03 0.04 0.09 -0.05 -0.06 13 6 0.01 -0.19 0.02 0.05 0.06 -0.00 0.11 -0.10 0.01 14 6 -0.01 -0.00 0.04 0.04 -0.05 -0.06 0.05 -0.00 -0.08 15 6 0.04 0.03 0.04 0.03 -0.13 -0.12 0.16 0.12 -0.15 16 6 0.07 -0.01 0.06 0.01 -0.07 -0.15 0.20 0.10 -0.17 17 6 0.06 -0.04 0.05 -0.02 0.02 -0.07 0.01 0.03 -0.07 18 6 0.12 -0.04 -0.05 0.05 0.01 -0.03 -0.08 0.02 -0.08 19 6 0.08 0.00 -0.03 0.05 -0.03 0.01 -0.06 0.03 -0.11 20 6 -0.00 0.03 0.07 -0.00 -0.13 -0.01 0.03 0.13 -0.11 21 6 0.02 0.10 0.00 -0.03 -0.01 -0.08 0.04 -0.10 -0.02 22 6 -0.06 0.11 -0.03 0.00 0.07 -0.02 0.03 -0.10 0.00 23 6 0.01 0.05 -0.09 0.02 0.10 -0.01 -0.07 -0.04 0.08 24 6 -0.09 0.04 -0.07 0.04 0.10 -0.00 -0.07 -0.02 0.03 25 6 -0.05 -0.01 -0.06 0.03 0.03 0.03 -0.06 0.00 0.05 26 6 0.01 -0.04 -0.07 0.02 -0.05 -0.02 -0.04 0.01 0.07 27 6 0.10 -0.06 -0.04 -0.03 -0.16 0.01 0.01 0.01 0.10 28 6 0.11 -0.07 -0.01 -0.06 -0.17 0.10 0.02 0.00 0.12 29 6 0.08 -0.04 0.01 -0.06 -0.11 0.16 0.01 -0.01 0.11 30 6 -0.00 -0.01 -0.02 -0.02 0.00 0.13 -0.04 0.00 0.09 31 6 0.05 -0.04 -0.05 -0.03 -0.07 0.07 -0.01 0.02 0.12 32 1 -0.01 0.15 0.07 -0.10 -0.05 -0.04 -0.17 0.05 -0.03 33 1 0.10 -0.14 -0.19 0.03 0.04 0.07 0.15 -0.08 -0.09 34 1 0.07 -0.01 0.09 -0.03 -0.08 -0.20 0.28 0.10 -0.18 35 1 0.16 -0.06 -0.11 0.07 0.06 -0.01 -0.16 -0.01 -0.01 36 1 0.04 0.10 -0.03 -0.06 0.00 -0.14 0.02 -0.10 0.01 37 1 0.07 0.03 -0.10 0.01 0.10 -0.00 -0.10 -0.01 0.10 38 1 -0.01 -0.03 -0.12 0.05 -0.03 -0.09 -0.05 0.01 0.08 39 1 0.13 -0.08 -0.05 -0.02 -0.23 -0.05 0.04 -0.01 0.09 40 1 0.10 -0.04 0.05 -0.09 -0.12 0.23 0.02 -0.00 0.11 41 1 -0.03 0.00 -0.02 -0.03 0.08 0.18 -0.06 0.02 0.10 42 1 0.15 -0.23 0.08 -0.04 0.08 -0.02 0.16 -0.11 0.05 43 1 -0.06 -0.31 -0.02 0.06 0.12 0.04 0.02 -0.16 0.02 16 17 18 A A A Frequencies -- 191.7815 220.4593 240.1445 Red. masses -- 7.5596 7.2102 6.9874 Frc consts -- 0.1638 0.2065 0.2374 IR Inten -- 1.1186 5.1003 2.9582 Atom AN X Y Z X Y Z X Y Z 1 16 -0.16 -0.01 -0.03 -0.01 -0.07 0.11 0.00 0.06 -0.11 2 9 0.04 -0.08 0.11 0.13 -0.06 -0.03 0.04 0.04 -0.11 3 9 0.00 0.07 0.05 0.00 0.10 -0.04 -0.07 -0.00 -0.02 4 8 0.02 0.01 -0.03 -0.01 -0.04 -0.15 0.09 0.00 -0.06 5 1 0.02 0.02 -0.10 -0.02 -0.06 0.10 0.10 -0.05 -0.02 6 7 0.03 -0.01 -0.05 -0.04 0.01 0.02 -0.07 0.01 -0.11 7 7 -0.01 -0.01 -0.06 0.03 -0.00 0.06 0.13 -0.05 0.06 8 7 -0.03 -0.01 -0.05 0.07 -0.01 0.05 0.25 -0.10 0.03 9 7 -0.15 -0.00 -0.05 0.03 0.04 -0.10 -0.07 -0.01 0.01 10 7 0.17 0.02 0.06 0.05 0.11 -0.13 -0.02 -0.02 0.12 11 6 0.03 -0.01 -0.05 -0.03 0.01 0.04 -0.07 0.02 -0.02 12 6 -0.01 -0.01 -0.05 0.02 -0.01 0.03 0.14 -0.07 -0.07 13 6 0.02 0.00 -0.03 -0.01 -0.02 0.02 0.10 -0.07 0.00 14 6 0.02 0.00 -0.00 -0.01 -0.05 -0.03 0.05 0.00 -0.03 15 6 0.06 0.04 0.01 -0.11 0.06 0.13 -0.13 0.00 0.10 16 6 0.09 0.02 0.02 -0.19 0.05 0.22 -0.25 0.01 0.18 17 6 0.06 -0.02 0.04 -0.04 0.01 0.07 -0.08 0.01 0.03 18 6 0.04 -0.02 0.03 0.02 0.01 -0.03 0.02 0.02 -0.07 19 6 0.04 0.01 0.01 -0.01 0.03 -0.02 -0.03 0.02 -0.03 20 6 0.04 0.05 0.03 -0.05 0.06 0.06 -0.11 0.00 0.04 21 6 -0.13 -0.01 -0.04 0.03 -0.11 -0.03 0.05 0.03 -0.01 22 6 -0.25 -0.01 -0.07 0.01 -0.08 -0.03 -0.05 0.05 -0.02 23 6 0.28 0.01 0.09 -0.04 0.09 0.08 0.07 -0.04 -0.07 24 6 0.17 0.01 0.05 0.01 0.12 -0.04 0.01 -0.06 0.01 25 6 0.20 0.01 0.06 0.03 0.14 -0.07 0.01 -0.08 0.05 26 6 0.09 0.01 0.04 0.06 0.03 -0.17 -0.01 -0.01 0.12 27 6 -0.13 -0.01 -0.02 0.03 -0.12 -0.13 -0.03 0.07 0.10 28 6 -0.21 -0.01 -0.04 -0.01 -0.15 -0.03 -0.04 0.08 0.05 29 6 -0.11 -0.01 -0.02 -0.02 -0.03 0.06 -0.01 0.01 -0.00 30 6 0.10 0.00 0.03 0.01 0.12 0.01 0.01 -0.07 0.03 31 6 -0.11 -0.00 -0.01 0.00 -0.14 -0.04 -0.04 0.09 0.06 32 1 0.05 -0.02 -0.05 -0.07 0.02 0.04 -0.21 0.08 -0.02 33 1 -0.01 -0.01 -0.05 0.03 -0.01 0.02 0.21 -0.11 -0.12 34 1 0.12 0.02 0.02 -0.23 0.05 0.27 -0.33 0.01 0.22 35 1 -0.01 -0.04 0.06 0.09 0.01 -0.12 0.12 0.02 -0.19 36 1 -0.13 -0.01 -0.03 0.07 -0.11 -0.02 0.11 0.03 -0.04 37 1 0.52 0.01 0.16 -0.08 0.14 0.15 0.15 -0.07 -0.10 38 1 0.13 0.01 0.06 0.11 0.05 -0.28 -0.04 -0.02 0.19 39 1 -0.20 -0.01 -0.04 0.04 -0.21 -0.20 -0.05 0.11 0.12 40 1 -0.17 -0.01 -0.04 -0.05 -0.06 0.19 0.00 0.02 -0.09 41 1 0.16 0.01 0.05 0.00 0.20 0.08 0.02 -0.10 0.01 42 1 0.02 0.00 -0.05 -0.04 -0.01 0.04 0.16 -0.08 0.01 43 1 0.05 0.00 -0.06 -0.04 -0.01 0.06 -0.01 -0.09 0.08 19 20 21 A A A Frequencies -- 275.5436 285.9388 293.7132 Red. masses -- 10.2925 6.2926 6.7617 Frc consts -- 0.4604 0.3031 0.3437 IR Inten -- 2.8625 2.1526 2.5773 Atom AN X Y Z X Y Z X Y Z 1 16 -0.03 -0.03 0.16 -0.15 -0.02 0.04 -0.04 0.03 -0.06 2 9 -0.11 0.18 -0.11 -0.02 0.02 -0.02 0.01 0.03 0.00 3 9 -0.10 0.12 -0.12 -0.01 -0.02 -0.01 -0.04 0.13 -0.04 4 8 0.22 0.01 0.39 -0.09 0.03 0.12 0.32 -0.10 -0.10 5 1 0.25 -0.09 0.18 -0.10 0.13 -0.05 0.38 -0.35 -0.21 6 7 0.03 0.02 -0.10 -0.03 -0.01 -0.02 0.08 0.03 0.01 7 7 -0.00 -0.07 0.05 0.08 0.02 -0.06 -0.16 -0.06 0.14 8 7 0.02 -0.12 -0.01 0.11 0.04 -0.02 -0.23 -0.13 0.03 9 7 -0.13 -0.00 0.04 0.05 0.00 0.03 0.10 0.02 0.02 10 7 0.10 -0.05 -0.12 -0.12 -0.02 -0.09 -0.08 0.00 0.00 11 6 -0.00 0.03 -0.01 -0.02 -0.02 -0.06 0.04 0.05 0.12 12 6 0.04 -0.09 -0.10 0.06 0.03 0.00 -0.12 -0.09 -0.04 13 6 0.09 -0.03 0.01 0.03 0.01 -0.01 -0.03 -0.02 0.03 14 6 0.09 0.06 0.12 0.01 0.02 0.02 0.03 -0.06 0.00 15 6 0.01 -0.02 -0.01 -0.01 -0.00 -0.00 0.02 -0.00 0.01 16 6 -0.01 -0.00 -0.05 -0.01 -0.01 -0.01 -0.01 0.02 0.02 17 6 -0.03 0.03 -0.06 -0.01 -0.00 -0.01 0.01 0.02 0.01 18 6 -0.03 0.02 -0.07 -0.01 -0.00 -0.01 0.01 0.02 -0.01 19 6 -0.06 -0.01 -0.05 -0.01 -0.00 -0.01 -0.00 0.00 -0.00 20 6 -0.04 -0.00 -0.06 -0.01 -0.01 -0.01 0.00 0.02 0.00 21 6 0.03 0.07 0.11 0.06 0.01 0.05 -0.07 -0.04 -0.05 22 6 -0.05 -0.00 0.07 -0.03 -0.01 0.01 0.01 0.01 -0.00 23 6 -0.09 -0.00 0.12 0.30 0.01 0.14 0.11 0.01 -0.01 24 6 -0.07 0.00 0.04 0.13 0.02 0.06 0.09 0.01 0.01 25 6 0.05 0.00 0.02 -0.10 0.01 -0.03 -0.04 -0.00 -0.01 26 6 0.10 -0.04 -0.02 -0.18 -0.03 -0.07 -0.10 -0.00 -0.02 27 6 0.01 -0.05 -0.06 0.02 -0.02 -0.02 -0.00 0.01 0.01 28 6 -0.06 -0.05 -0.14 0.21 -0.01 0.01 0.10 0.02 0.04 29 6 0.02 -0.01 -0.08 -0.00 -0.00 -0.02 -0.01 0.00 0.01 30 6 0.10 0.01 -0.04 -0.18 -0.00 -0.06 -0.10 -0.01 -0.02 31 6 -0.04 -0.06 -0.16 0.20 -0.01 0.00 0.10 0.02 0.05 32 1 -0.03 0.11 0.03 -0.07 -0.05 -0.08 0.15 0.14 0.18 33 1 0.08 -0.14 -0.18 0.09 0.05 0.03 -0.16 -0.14 -0.13 34 1 -0.05 -0.01 -0.02 -0.01 -0.01 -0.02 -0.04 0.02 0.03 35 1 -0.03 0.01 -0.08 0.01 -0.00 -0.03 0.01 0.02 -0.01 36 1 -0.05 0.07 0.15 0.16 0.00 0.11 -0.09 -0.03 -0.12 37 1 -0.10 0.02 0.15 0.48 0.02 0.21 0.15 0.01 -0.01 38 1 0.17 -0.03 -0.04 -0.32 -0.03 -0.12 -0.18 -0.01 -0.03 39 1 -0.01 -0.02 -0.04 0.01 -0.02 -0.02 -0.01 0.00 0.00 40 1 0.01 -0.02 -0.04 -0.02 -0.01 0.00 -0.02 0.00 0.00 41 1 0.16 -0.03 -0.06 -0.28 -0.02 -0.09 -0.16 -0.01 -0.03 42 1 0.17 -0.03 -0.10 0.02 0.02 0.02 -0.00 -0.01 -0.10 43 1 0.09 -0.01 0.03 0.03 0.01 -0.01 0.00 0.02 0.04 22 23 24 A A A Frequencies -- 312.9444 343.4534 356.9921 Red. masses -- 10.3919 7.2687 4.9269 Frc consts -- 0.5996 0.5052 0.3699 IR Inten -- 4.3356 10.0295 8.6842 Atom AN X Y Z X Y Z X Y Z 1 16 0.03 -0.21 -0.18 0.00 0.06 -0.05 -0.03 -0.00 0.01 2 9 -0.01 0.05 -0.03 -0.06 0.14 -0.06 -0.05 0.00 -0.03 3 9 -0.03 0.02 -0.03 -0.06 0.27 -0.09 0.01 -0.14 0.00 4 8 -0.02 0.04 0.34 -0.10 -0.24 0.02 0.02 0.13 -0.18 5 1 -0.02 0.13 -0.12 -0.12 -0.15 0.05 0.00 0.18 -0.08 6 7 0.02 0.01 0.02 -0.02 -0.02 0.10 0.03 0.01 0.05 7 7 -0.04 -0.00 0.03 0.00 0.08 -0.07 -0.09 -0.01 0.06 8 7 -0.05 -0.01 0.01 -0.02 0.14 -0.01 -0.11 -0.02 0.02 9 7 0.03 -0.13 -0.19 -0.09 0.04 -0.02 -0.13 -0.00 -0.02 10 7 -0.05 0.13 0.17 0.01 -0.00 0.02 0.03 -0.00 -0.01 11 6 0.01 0.01 0.03 0.01 -0.03 -0.01 0.02 0.02 0.07 12 6 -0.03 -0.01 0.01 -0.04 0.11 0.10 -0.08 -0.02 0.03 13 6 0.02 0.00 0.01 -0.03 -0.08 0.01 0.06 -0.01 0.02 14 6 0.04 0.06 0.04 0.03 -0.24 0.03 0.09 0.08 0.02 15 6 0.00 -0.00 0.00 0.05 -0.07 0.06 -0.01 0.02 -0.01 16 6 -0.02 -0.01 0.02 0.01 -0.05 0.02 0.02 -0.00 -0.04 17 6 -0.01 0.00 0.01 0.02 -0.04 0.01 -0.02 -0.01 -0.03 18 6 0.01 -0.00 -0.01 0.05 -0.05 0.00 -0.02 -0.01 -0.05 19 6 -0.02 0.02 -0.01 0.02 -0.12 0.04 -0.05 0.00 -0.02 20 6 -0.02 -0.00 -0.02 0.05 -0.05 0.05 -0.05 -0.00 -0.01 21 6 0.09 0.04 0.00 0.22 -0.12 0.01 0.34 0.00 0.12 22 6 0.05 -0.16 -0.16 -0.02 0.04 0.01 -0.00 0.00 0.01 23 6 0.08 -0.07 -0.12 0.06 0.02 -0.03 0.09 -0.00 0.04 24 6 0.03 -0.03 -0.12 -0.04 0.01 -0.02 -0.06 -0.00 -0.00 25 6 0.02 0.15 -0.11 -0.00 -0.03 0.00 -0.02 0.01 -0.00 26 6 0.02 0.16 -0.09 0.02 -0.02 0.03 0.03 0.00 0.00 27 6 0.01 0.04 -0.03 0.01 0.01 0.02 0.02 -0.00 0.00 28 6 -0.05 0.00 0.16 -0.03 0.01 -0.00 -0.03 -0.01 -0.02 29 6 -0.05 0.03 0.16 0.01 -0.01 -0.01 0.01 0.00 0.00 30 6 -0.02 0.14 0.08 0.03 -0.03 0.01 0.03 0.01 0.01 31 6 -0.06 -0.03 0.22 -0.03 0.02 -0.00 -0.04 -0.01 -0.02 32 1 0.03 0.03 0.04 0.05 -0.13 -0.05 0.08 0.03 0.09 33 1 -0.03 -0.01 0.00 -0.08 0.17 0.20 -0.11 -0.02 0.01 34 1 -0.04 -0.02 0.01 0.01 -0.05 0.03 0.05 -0.00 -0.07 35 1 0.03 -0.02 -0.05 0.08 -0.04 -0.01 0.02 -0.02 -0.10 36 1 0.09 0.02 0.17 0.51 -0.11 -0.09 0.65 -0.02 0.23 37 1 0.12 -0.06 -0.09 0.15 0.01 -0.03 0.24 -0.01 0.08 38 1 0.03 0.17 -0.13 0.02 -0.02 0.05 0.04 0.01 -0.00 39 1 0.05 -0.10 -0.13 0.01 0.02 0.03 0.04 0.00 0.01 40 1 -0.06 0.02 0.20 0.02 -0.00 -0.03 0.02 0.00 0.01 41 1 -0.05 0.29 0.19 0.05 -0.04 0.00 0.06 0.01 0.01 42 1 0.06 -0.00 -0.01 -0.18 -0.06 0.18 0.20 -0.04 0.03 43 1 0.02 -0.01 -0.00 0.10 -0.09 -0.10 0.02 -0.10 -0.03 25 26 27 A A A Frequencies -- 372.1151 394.1892 400.9616 Red. masses -- 7.7897 3.2426 2.6407 Frc consts -- 0.6355 0.2969 0.2501 IR Inten -- 2.8354 17.9535 2.3530 Atom AN X Y Z X Y Z X Y Z 1 16 -0.01 0.00 0.01 -0.00 -0.01 -0.01 -0.00 0.01 -0.01 2 9 0.04 -0.01 -0.20 -0.08 0.11 -0.05 0.05 -0.09 0.05 3 9 -0.05 0.06 0.20 0.04 0.07 -0.01 0.01 -0.02 0.01 4 8 0.00 0.03 -0.01 -0.07 0.07 -0.09 -0.02 -0.10 0.07 5 1 -0.01 0.04 0.12 -0.10 0.11 0.33 -0.01 -0.09 -0.23 6 7 0.01 0.00 0.01 -0.00 0.02 -0.05 -0.01 0.02 -0.03 7 7 -0.02 -0.00 0.01 0.01 -0.05 0.07 0.01 -0.03 0.06 8 7 -0.03 -0.00 0.00 0.03 -0.08 0.03 0.03 -0.06 0.03 9 7 -0.01 0.00 -0.01 0.01 -0.01 0.00 -0.03 0.01 -0.01 10 7 0.00 -0.00 0.00 -0.00 0.01 0.00 0.01 -0.00 0.00 11 6 0.00 0.00 0.01 -0.02 0.03 0.02 -0.02 0.03 0.02 12 6 -0.01 -0.00 0.00 0.03 -0.06 -0.05 0.03 -0.04 -0.02 13 6 0.02 0.00 0.00 -0.06 0.15 -0.04 -0.09 0.12 -0.05 14 6 0.02 0.02 0.00 -0.02 0.04 0.00 -0.04 -0.08 -0.00 15 6 0.09 0.04 -0.10 -0.03 -0.01 0.05 -0.01 -0.01 -0.02 16 6 -0.11 0.01 0.06 0.06 -0.11 0.01 0.00 0.08 -0.06 17 6 -0.23 -0.05 0.10 0.06 -0.12 0.00 -0.03 0.09 -0.02 18 6 -0.25 -0.06 0.24 0.07 -0.13 0.06 -0.05 0.09 -0.01 19 6 0.26 -0.09 -0.24 0.03 -0.09 0.03 0.02 0.03 -0.01 20 6 0.27 0.01 -0.18 0.01 -0.01 0.07 0.02 -0.00 -0.03 21 6 0.04 0.01 0.01 -0.01 0.02 0.01 0.10 -0.05 0.02 22 6 0.00 0.00 -0.00 -0.01 -0.00 -0.00 0.01 0.00 0.01 23 6 0.01 0.00 0.01 -0.00 -0.01 0.00 0.03 0.01 -0.00 24 6 -0.00 0.00 -0.00 0.01 -0.01 0.00 -0.03 0.01 -0.01 25 6 -0.00 -0.01 0.00 0.01 0.01 -0.01 -0.02 -0.01 -0.00 26 6 0.00 -0.00 0.00 -0.00 0.01 -0.01 -0.01 -0.01 0.01 27 6 0.00 -0.00 0.00 -0.00 0.00 -0.01 0.03 0.00 0.01 28 6 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.02 0.00 -0.01 29 6 0.00 -0.00 -0.00 -0.01 0.00 0.01 0.00 -0.00 -0.00 30 6 0.00 -0.01 -0.00 -0.01 0.02 -0.00 0.03 -0.01 0.01 31 6 -0.00 0.00 -0.00 0.01 -0.01 0.01 -0.03 0.00 -0.01 32 1 0.01 0.01 0.01 -0.05 0.09 0.05 -0.05 0.07 0.04 33 1 -0.02 -0.01 -0.00 0.05 -0.11 -0.12 0.05 -0.07 -0.07 34 1 -0.09 0.00 0.14 0.16 -0.11 0.07 -0.03 0.08 -0.13 35 1 -0.40 0.02 0.48 0.03 -0.15 0.08 -0.03 0.14 0.01 36 1 0.04 0.00 0.02 -0.02 0.02 0.03 0.25 -0.05 0.01 37 1 0.02 0.00 0.01 -0.00 -0.02 -0.01 0.08 0.01 0.01 38 1 -0.00 -0.00 0.01 -0.00 0.01 -0.02 -0.01 -0.01 0.01 39 1 0.00 0.00 0.01 -0.01 -0.01 -0.02 0.06 0.01 0.03 40 1 0.00 -0.00 -0.01 -0.01 0.00 0.01 0.00 -0.00 -0.01 41 1 0.01 -0.01 -0.00 -0.01 0.02 0.00 0.06 -0.01 0.01 42 1 0.04 0.00 -0.00 -0.30 0.25 -0.37 -0.42 0.25 -0.36 43 1 0.02 -0.01 -0.01 0.09 0.50 0.15 0.11 0.52 0.14 28 29 30 A A A Frequencies -- 407.0813 446.2132 449.0942 Red. masses -- 2.9391 7.8296 4.8557 Frc consts -- 0.2870 0.9185 0.5770 IR Inten -- 0.0016 109.5303 67.2329 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 -0.00 0.00 -0.00 0.06 -0.08 0.01 -0.04 0.04 2 9 -0.00 0.01 -0.00 -0.14 -0.16 -0.10 -0.09 -0.12 -0.07 3 9 -0.00 0.00 -0.00 0.17 0.09 0.10 0.13 0.04 0.09 4 8 0.00 0.01 -0.01 0.09 -0.02 -0.02 0.03 0.01 0.06 5 1 0.00 0.00 0.03 0.12 -0.18 0.02 0.01 -0.04 0.67 6 7 0.00 -0.00 0.00 -0.02 -0.01 -0.02 0.00 0.01 0.02 7 7 0.00 0.00 -0.01 0.05 0.00 -0.04 -0.02 0.00 0.02 8 7 -0.00 0.00 -0.00 0.04 0.02 -0.01 -0.01 0.00 0.00 9 7 0.00 -0.00 0.00 -0.01 -0.10 0.16 -0.02 0.07 -0.13 10 7 0.00 0.00 -0.00 0.05 0.03 -0.04 -0.06 -0.01 0.04 11 6 0.00 -0.00 -0.00 -0.00 -0.02 -0.04 0.00 0.00 0.02 12 6 -0.00 0.00 0.00 0.04 0.01 -0.01 -0.02 0.00 0.02 13 6 0.01 -0.01 0.00 -0.04 -0.05 0.02 0.00 -0.00 -0.01 14 6 -0.00 0.01 -0.00 -0.07 -0.01 0.06 0.02 0.01 -0.02 15 6 0.00 0.00 0.00 -0.09 0.06 0.06 -0.01 0.06 -0.03 16 6 0.00 -0.01 0.01 -0.01 0.13 -0.11 -0.05 0.09 -0.04 17 6 0.00 -0.01 0.00 -0.10 -0.01 -0.19 -0.06 -0.01 -0.13 18 6 0.00 -0.01 0.00 -0.02 0.01 -0.06 0.02 0.01 -0.07 19 6 -0.00 -0.00 0.00 0.02 -0.16 0.06 -0.05 -0.08 0.10 20 6 -0.00 0.00 0.00 0.05 0.07 0.19 0.04 0.06 0.11 21 6 -0.02 0.00 -0.00 -0.05 -0.00 0.10 0.06 0.01 -0.06 22 6 0.01 -0.00 0.00 0.00 0.01 0.12 -0.02 -0.00 -0.10 23 6 -0.01 -0.00 -0.00 0.06 -0.14 0.01 -0.07 0.09 -0.01 24 6 -0.01 -0.00 -0.00 -0.04 -0.14 0.08 0.06 0.09 -0.06 25 6 0.01 0.00 0.00 -0.10 0.11 -0.03 0.14 -0.07 0.02 26 6 -0.20 -0.02 -0.05 0.01 0.10 -0.07 -0.01 -0.06 0.03 27 6 0.20 0.02 0.05 0.07 0.01 -0.04 -0.08 -0.00 0.01 28 6 0.00 -0.00 -0.00 -0.03 -0.03 -0.02 0.04 0.02 0.03 29 6 -0.20 -0.02 -0.05 0.04 0.08 0.06 -0.07 -0.06 -0.05 30 6 0.21 0.02 0.05 -0.01 0.15 0.00 0.01 -0.11 -0.01 31 6 -0.00 -0.00 -0.00 -0.08 -0.12 -0.02 0.12 0.09 0.05 32 1 0.00 -0.01 -0.00 -0.03 -0.03 -0.05 0.01 0.00 0.02 33 1 -0.00 0.01 0.00 0.06 0.02 0.00 -0.03 0.00 0.02 34 1 0.00 -0.01 0.01 0.07 0.12 -0.07 -0.04 0.08 0.10 35 1 0.00 -0.01 0.00 0.05 0.21 0.02 0.09 0.13 -0.06 36 1 -0.04 0.00 -0.01 -0.07 0.00 0.07 0.10 0.01 -0.02 37 1 0.02 -0.00 0.00 0.13 -0.24 -0.10 -0.13 0.16 0.06 38 1 -0.46 -0.04 -0.12 0.09 0.12 -0.16 -0.10 -0.08 0.09 39 1 0.42 0.03 0.10 0.15 -0.03 -0.06 -0.19 0.00 -0.01 40 1 -0.45 -0.04 -0.11 0.09 0.07 0.18 -0.16 -0.06 -0.15 41 1 0.42 0.04 0.11 0.03 0.20 0.05 -0.06 -0.13 -0.04 42 1 0.03 -0.02 0.03 0.08 -0.10 0.15 0.01 -0.01 -0.01 43 1 -0.01 -0.04 -0.01 -0.13 -0.19 -0.03 -0.01 -0.01 -0.01 31 32 33 A A A Frequencies -- 461.7872 477.3735 483.3450 Red. masses -- 5.8135 1.2790 5.2709 Frc consts -- 0.7304 0.1717 0.7255 IR Inten -- 0.8602 21.4566 8.5510 Atom AN X Y Z X Y Z X Y Z 1 16 0.06 0.04 -0.04 -0.02 0.01 -0.01 0.01 0.02 -0.00 2 9 0.03 0.02 0.03 0.03 0.01 0.03 0.02 -0.02 -0.02 3 9 -0.04 -0.04 -0.04 -0.03 -0.03 -0.01 -0.02 0.03 0.04 4 8 -0.00 -0.03 -0.03 0.02 -0.02 -0.01 -0.07 0.03 -0.03 5 1 -0.00 -0.04 0.03 -0.01 -0.09 0.97 -0.08 0.17 -0.23 6 7 -0.01 -0.00 -0.01 -0.00 0.00 0.01 0.02 0.01 -0.00 7 7 0.01 0.00 -0.01 -0.00 0.00 -0.00 -0.03 -0.01 0.00 8 7 0.01 0.00 -0.00 0.00 0.00 -0.00 -0.02 -0.01 -0.00 9 7 -0.11 -0.06 0.08 -0.00 -0.02 0.01 -0.02 -0.05 0.06 10 7 -0.10 0.00 -0.07 0.01 0.01 0.01 -0.00 -0.00 -0.04 11 6 -0.00 -0.00 -0.01 -0.00 -0.00 0.00 0.01 0.01 0.00 12 6 0.01 0.00 -0.00 -0.00 0.00 0.00 -0.02 -0.01 -0.01 13 6 -0.00 -0.00 0.01 -0.01 -0.01 -0.00 0.06 0.06 0.00 14 6 0.00 -0.04 0.05 0.01 -0.02 0.01 0.05 0.00 -0.00 15 6 -0.03 -0.02 0.06 0.02 -0.01 -0.03 0.24 -0.05 -0.21 16 6 0.05 0.01 -0.04 0.00 0.01 0.00 -0.16 0.00 0.11 17 6 0.02 0.04 0.01 0.03 0.03 -0.00 -0.05 0.02 0.02 18 6 -0.06 0.04 0.02 -0.03 0.03 -0.01 0.10 0.01 -0.11 19 6 0.05 0.01 -0.09 -0.02 0.01 -0.01 -0.20 -0.05 0.25 20 6 -0.04 -0.02 -0.03 0.00 -0.01 -0.05 0.19 -0.07 -0.13 21 6 0.06 -0.03 0.09 0.01 0.00 -0.01 -0.02 0.01 0.01 22 6 -0.12 0.00 0.05 0.01 0.01 0.01 -0.01 0.01 0.03 23 6 -0.13 -0.09 -0.05 0.02 -0.03 0.01 -0.02 -0.06 0.01 24 6 0.05 -0.08 0.08 0.00 -0.03 0.00 -0.01 -0.05 0.05 25 6 0.27 0.10 0.07 -0.02 0.01 -0.02 0.02 0.04 0.03 26 6 0.03 0.06 -0.03 -0.00 0.02 -0.02 0.01 0.03 -0.00 27 6 -0.16 -0.01 -0.07 0.02 0.01 -0.01 -0.02 -0.00 -0.01 28 6 0.09 -0.01 0.01 -0.01 -0.00 0.00 0.01 -0.01 -0.01 29 6 -0.18 0.04 -0.01 0.01 0.01 0.01 -0.03 0.03 0.01 30 6 0.01 0.10 0.01 -0.01 0.01 -0.01 0.00 0.05 0.01 31 6 0.28 -0.05 0.07 -0.03 -0.02 0.01 0.04 -0.05 -0.01 32 1 -0.01 -0.01 -0.01 -0.00 -0.00 -0.00 0.02 0.02 0.01 33 1 0.02 0.00 -0.00 -0.01 0.01 0.01 -0.04 -0.02 -0.03 34 1 0.06 0.02 -0.10 -0.06 0.01 0.12 -0.41 -0.00 0.21 35 1 -0.13 0.02 0.08 -0.07 0.01 0.02 0.30 0.06 -0.31 36 1 0.17 -0.03 0.08 -0.01 0.01 -0.04 -0.07 0.02 -0.01 37 1 -0.18 -0.15 -0.15 0.05 -0.05 -0.01 -0.02 -0.09 -0.04 38 1 -0.11 0.06 -0.13 0.01 0.02 -0.02 -0.00 0.03 -0.04 39 1 -0.39 -0.05 -0.14 0.04 -0.00 -0.01 -0.05 -0.00 -0.01 40 1 -0.43 0.00 -0.01 0.04 0.01 0.02 -0.06 0.02 0.04 41 1 -0.15 0.11 -0.02 0.00 0.02 0.00 -0.02 0.05 0.01 42 1 -0.05 0.01 -0.01 -0.05 0.01 -0.01 -0.05 0.10 -0.13 43 1 0.04 0.03 0.00 0.02 0.02 0.00 0.17 0.20 0.03 34 35 36 A A A Frequencies -- 539.1653 544.1985 558.4068 Red. masses -- 6.2610 7.5566 6.1800 Frc consts -- 1.0723 1.3185 1.1354 IR Inten -- 352.4795 42.8690 2.2909 Atom AN X Y Z X Y Z X Y Z 1 16 0.02 -0.02 -0.05 -0.03 0.14 0.13 -0.07 -0.03 -0.01 2 9 -0.05 0.03 -0.05 -0.03 0.02 -0.02 0.03 -0.00 0.03 3 9 0.09 -0.05 0.09 0.04 -0.02 0.05 -0.01 0.04 -0.01 4 8 0.06 -0.10 0.07 0.02 -0.05 0.03 0.06 0.03 -0.02 5 1 0.09 -0.27 0.05 0.05 -0.13 -0.30 0.09 -0.16 -0.01 6 7 -0.02 -0.00 0.00 -0.01 -0.00 -0.00 -0.02 -0.01 -0.01 7 7 0.03 0.01 0.00 0.02 0.00 -0.00 0.04 0.00 -0.00 8 7 0.01 0.01 0.00 0.01 0.00 0.00 0.01 0.00 0.00 9 7 -0.00 -0.01 0.01 -0.01 -0.05 0.04 -0.13 0.01 -0.04 10 7 0.03 -0.05 -0.12 -0.07 0.12 0.22 -0.09 -0.02 -0.01 11 6 -0.01 -0.00 -0.00 -0.01 -0.00 -0.00 -0.01 -0.00 -0.01 12 6 0.02 0.01 0.01 0.02 0.00 0.00 0.03 0.00 0.00 13 6 -0.12 -0.03 -0.03 -0.06 -0.01 -0.01 -0.14 -0.03 -0.02 14 6 -0.09 -0.03 -0.07 -0.06 -0.02 -0.03 -0.13 0.06 -0.05 15 6 -0.00 0.17 -0.11 0.00 0.09 -0.06 -0.04 -0.04 -0.03 16 6 0.03 -0.07 0.08 0.01 -0.04 0.05 -0.01 -0.04 -0.03 17 6 0.05 -0.15 0.02 0.03 -0.08 0.02 0.01 0.01 0.02 18 6 0.05 -0.15 0.03 0.03 -0.08 0.01 0.03 0.00 0.04 19 6 -0.14 0.29 -0.02 -0.08 0.15 -0.01 0.02 -0.02 0.06 20 6 -0.00 0.22 -0.12 0.01 0.11 -0.08 0.06 -0.04 -0.02 21 6 0.05 -0.07 -0.02 0.03 -0.03 -0.00 0.00 0.07 0.01 22 6 -0.01 -0.02 -0.01 -0.03 0.02 0.02 0.37 0.02 0.10 23 6 0.01 0.02 -0.03 -0.02 -0.13 0.05 0.11 0.00 0.03 24 6 -0.03 0.02 0.04 0.00 -0.12 -0.06 -0.16 0.01 -0.05 25 6 -0.02 0.04 0.11 0.06 -0.07 -0.19 -0.04 -0.00 -0.02 26 6 -0.02 -0.00 0.10 0.06 0.02 -0.20 0.11 0.01 0.02 27 6 -0.03 -0.02 0.09 0.03 0.06 -0.20 -0.09 -0.02 -0.02 28 6 0.01 -0.02 -0.04 -0.03 0.04 0.06 -0.14 -0.02 -0.03 29 6 -0.03 0.07 0.06 0.03 -0.10 -0.12 -0.08 -0.03 -0.02 30 6 -0.02 0.07 0.07 0.06 -0.10 -0.14 0.10 0.00 0.02 31 6 0.04 -0.03 -0.11 -0.04 -0.02 0.25 0.27 0.07 0.06 32 1 -0.02 -0.01 -0.01 -0.01 -0.00 -0.01 -0.03 -0.01 -0.01 33 1 0.05 0.01 0.02 0.03 0.00 0.01 0.07 0.00 0.01 34 1 0.13 -0.08 0.30 0.06 -0.04 0.13 -0.05 -0.04 -0.02 35 1 0.01 -0.39 -0.12 0.01 -0.21 -0.07 0.08 0.03 0.01 36 1 0.26 -0.07 -0.00 0.17 -0.03 0.01 -0.27 0.08 -0.04 37 1 0.07 0.00 -0.04 0.01 -0.17 0.01 0.27 0.02 0.09 38 1 -0.02 0.00 0.06 0.05 0.01 -0.13 0.31 0.03 0.07 39 1 -0.06 0.05 0.14 0.07 -0.07 -0.31 0.03 -0.02 0.00 40 1 -0.05 0.05 0.14 0.06 -0.07 -0.29 0.05 -0.02 0.01 41 1 -0.02 0.04 0.05 0.05 -0.05 -0.11 0.29 0.03 0.08 42 1 -0.13 -0.04 0.02 -0.07 -0.02 0.01 -0.00 -0.08 0.11 43 1 -0.16 -0.05 -0.01 -0.09 -0.02 -0.00 -0.31 -0.18 -0.01 37 38 39 A A A Frequencies -- 569.4949 570.3348 579.8654 Red. masses -- 5.8856 4.0768 3.4749 Frc consts -- 1.1247 0.7813 0.6884 IR Inten -- 7.5960 20.9191 29.7248 Atom AN X Y Z X Y Z X Y Z 1 16 0.01 0.01 0.00 0.01 -0.05 0.00 0.02 0.02 0.00 2 9 -0.01 0.00 0.03 -0.01 -0.01 0.06 -0.04 -0.00 0.00 3 9 -0.03 0.01 0.01 -0.04 0.04 0.00 -0.01 -0.02 0.01 4 8 0.03 0.02 -0.02 0.05 0.05 -0.02 -0.04 -0.01 0.01 5 1 0.06 -0.08 -0.12 0.09 -0.13 -0.16 -0.06 0.11 -0.09 6 7 -0.01 -0.00 -0.01 -0.02 -0.00 -0.01 0.01 0.00 0.01 7 7 0.03 -0.00 -0.00 0.04 -0.00 -0.00 -0.03 -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 -0.02 0.02 0.00 0.03 -0.01 0.09 -0.01 0.01 10 7 0.01 -0.10 0.07 0.03 0.05 -0.01 -0.07 -0.00 -0.03 11 6 -0.01 -0.00 -0.01 -0.01 -0.00 -0.01 0.01 0.00 0.01 12 6 0.03 0.00 -0.00 0.04 0.00 0.00 -0.03 -0.00 0.00 13 6 -0.07 -0.01 0.00 -0.13 -0.02 -0.01 0.09 0.02 0.01 14 6 -0.06 0.03 0.02 -0.10 0.06 -0.01 0.08 -0.03 0.02 15 6 -0.04 -0.01 0.02 -0.08 -0.04 0.02 -0.01 0.01 0.06 16 6 -0.04 -0.00 0.02 -0.07 -0.02 0.01 -0.05 0.04 0.05 17 6 0.13 0.00 -0.11 0.19 0.01 -0.16 0.14 -0.01 -0.15 18 6 -0.01 0.00 0.03 0.01 0.01 0.07 -0.04 -0.00 0.01 19 6 -0.02 -0.02 0.04 -0.00 -0.03 0.08 -0.01 0.01 -0.02 20 6 0.09 -0.02 -0.08 0.13 -0.06 -0.10 0.00 0.02 -0.02 21 6 0.03 0.02 0.05 0.06 0.06 0.04 -0.02 -0.03 -0.03 22 6 -0.08 -0.00 -0.00 -0.05 0.03 -0.02 -0.12 -0.02 -0.04 23 6 -0.02 -0.03 0.00 -0.02 0.04 -0.01 0.01 0.00 0.01 24 6 0.02 -0.02 0.01 0.02 0.03 -0.00 0.01 -0.00 0.01 25 6 0.03 0.10 -0.05 0.04 -0.04 0.03 -0.15 -0.02 -0.03 26 6 -0.01 0.09 -0.05 -0.02 -0.05 0.01 0.03 -0.00 0.02 27 6 0.01 -0.17 0.07 0.02 0.07 -0.03 -0.01 0.01 0.00 28 6 0.03 -0.13 0.07 0.06 0.06 -0.01 -0.18 -0.01 -0.05 29 6 0.02 -0.20 0.03 0.01 0.08 -0.01 -0.02 0.01 -0.00 30 6 -0.01 0.07 -0.06 -0.03 -0.04 0.02 0.05 0.00 0.02 31 6 -0.05 0.43 -0.15 -0.08 -0.18 0.04 0.20 -0.01 0.05 32 1 -0.02 -0.00 -0.01 -0.03 -0.01 -0.01 0.02 0.00 0.01 33 1 0.06 0.00 -0.00 0.08 0.00 0.01 -0.06 -0.00 -0.01 34 1 -0.24 -0.01 0.14 -0.37 -0.03 0.17 -0.21 0.03 0.16 35 1 -0.19 -0.02 0.23 -0.26 0.01 0.38 -0.29 -0.04 0.27 36 1 0.18 0.01 0.11 0.24 0.06 0.11 0.08 -0.04 -0.00 37 1 -0.03 -0.04 -0.02 -0.02 0.07 0.03 -0.07 0.00 -0.02 38 1 -0.03 0.11 -0.22 -0.14 -0.07 0.06 0.37 0.03 0.11 39 1 0.01 -0.31 -0.04 -0.08 0.12 -0.01 0.30 0.05 0.09 40 1 -0.05 -0.23 0.16 -0.05 0.09 -0.10 0.27 0.04 0.07 41 1 -0.10 0.20 0.03 -0.11 -0.11 -0.05 0.36 0.02 0.09 42 1 -0.00 -0.04 0.06 0.02 -0.08 0.10 0.02 0.04 -0.06 43 1 -0.14 -0.08 -0.00 -0.28 -0.16 -0.01 0.17 0.09 0.01 40 41 42 A A A Frequencies -- 591.5943 601.4539 640.4171 Red. masses -- 3.9619 7.3210 8.9544 Frc consts -- 0.8170 1.5604 2.1638 IR Inten -- 11.0917 60.7709 517.9348 Atom AN X Y Z X Y Z X Y Z 1 16 -0.04 0.06 0.01 0.01 -0.08 -0.08 0.01 -0.16 -0.07 2 9 -0.05 -0.02 -0.01 -0.01 0.12 0.01 -0.10 -0.16 -0.11 3 9 0.00 -0.01 0.01 0.05 -0.10 0.07 -0.05 0.04 -0.07 4 8 -0.06 -0.03 0.03 -0.01 -0.06 -0.05 -0.03 -0.05 -0.07 5 1 -0.09 0.17 -0.16 -0.01 -0.05 -0.16 -0.07 0.06 0.22 6 7 0.02 0.01 0.03 -0.01 -0.01 -0.05 0.04 -0.01 -0.03 7 7 -0.05 0.00 0.01 0.04 -0.01 -0.03 -0.04 -0.01 -0.04 8 7 0.01 -0.00 -0.00 -0.02 0.00 0.01 0.03 0.01 0.02 9 7 -0.09 -0.06 -0.05 -0.05 0.16 0.03 -0.05 0.18 0.16 10 7 0.04 -0.00 -0.01 -0.01 0.02 0.05 -0.02 0.01 0.07 11 6 0.01 0.01 0.02 0.00 -0.01 -0.04 0.01 -0.01 -0.03 12 6 -0.05 -0.00 0.01 0.04 0.01 -0.03 -0.04 0.01 -0.04 13 6 0.13 0.02 -0.01 0.00 0.02 0.08 0.14 0.02 0.10 14 6 0.11 -0.04 -0.03 -0.01 -0.05 0.20 0.05 -0.05 0.12 15 6 -0.01 0.01 0.05 0.07 0.10 0.14 -0.00 -0.06 -0.05 16 6 -0.06 0.03 0.05 0.10 0.15 0.12 -0.06 -0.09 -0.07 17 6 0.15 -0.02 -0.16 0.06 0.00 -0.00 -0.04 -0.04 -0.07 18 6 -0.03 -0.01 0.04 -0.17 -0.06 -0.19 0.16 0.06 0.19 19 6 0.01 0.05 -0.04 -0.19 -0.17 -0.09 0.11 0.38 0.08 20 6 -0.04 0.04 0.01 0.07 0.06 -0.12 -0.04 0.01 -0.01 21 6 -0.04 -0.03 -0.09 -0.10 -0.08 0.16 -0.06 -0.01 0.15 22 6 0.25 -0.04 0.04 0.08 -0.02 0.17 -0.02 0.10 0.20 23 6 0.02 -0.04 0.03 0.03 0.13 -0.05 0.02 0.07 -0.08 24 6 -0.06 -0.03 -0.01 -0.01 0.11 -0.03 -0.01 0.07 0.03 25 6 0.09 0.02 0.03 0.03 -0.03 -0.02 0.01 -0.02 -0.01 26 6 -0.00 0.01 0.02 0.02 -0.05 -0.05 0.03 -0.07 -0.11 27 6 -0.02 -0.00 0.02 0.01 0.01 -0.07 0.03 -0.00 -0.13 28 6 0.10 0.00 0.02 0.02 0.02 0.01 0.00 0.01 -0.00 29 6 -0.01 0.00 0.01 0.00 -0.01 -0.02 0.00 0.01 -0.01 30 6 -0.01 0.01 0.00 0.00 -0.05 -0.00 0.00 -0.03 0.01 31 6 -0.08 -0.02 -0.03 -0.03 0.03 0.03 -0.02 0.09 0.03 32 1 0.03 0.01 0.03 -0.02 -0.01 -0.05 0.01 -0.00 -0.03 33 1 -0.12 -0.00 0.00 0.09 -0.01 -0.04 -0.12 -0.01 -0.07 34 1 -0.22 0.02 0.17 0.10 0.14 0.18 -0.14 -0.10 0.00 35 1 -0.28 -0.05 0.30 -0.22 -0.17 -0.21 0.19 0.10 0.18 36 1 -0.34 -0.02 -0.17 -0.34 -0.07 0.09 -0.09 0.01 0.02 37 1 0.11 -0.07 0.00 0.00 0.21 0.05 0.00 0.15 0.02 38 1 -0.20 -0.01 -0.04 -0.03 -0.06 -0.03 0.03 -0.07 -0.11 39 1 -0.23 -0.02 -0.03 -0.03 -0.00 -0.09 0.03 -0.03 -0.16 40 1 -0.20 -0.02 -0.02 -0.03 -0.00 -0.09 0.00 0.01 -0.06 41 1 -0.19 -0.00 -0.04 -0.03 -0.07 -0.02 -0.00 -0.03 0.01 42 1 0.03 0.06 -0.09 -0.10 0.05 0.02 0.01 0.07 0.00 43 1 0.23 0.12 0.00 0.13 0.11 0.06 0.29 0.14 0.07 43 44 45 A A A Frequencies -- 658.9159 670.5843 672.8142 Red. masses -- 7.4835 4.5249 5.3242 Frc consts -- 1.9143 1.1989 1.4200 IR Inten -- 0.3813 98.5117 61.2151 Atom AN X Y Z X Y Z X Y Z 1 16 -0.00 0.09 0.01 -0.00 -0.07 0.02 -0.01 -0.12 0.03 2 9 0.01 0.00 0.01 0.03 0.04 0.03 0.01 0.03 0.01 3 9 -0.01 0.00 -0.01 0.03 0.00 0.03 0.04 -0.01 0.02 4 8 0.01 0.04 0.02 0.01 -0.04 0.00 -0.01 -0.07 -0.02 5 1 0.01 0.02 0.06 0.03 -0.12 -0.10 -0.01 -0.02 -0.21 6 7 -0.01 0.00 -0.00 0.14 -0.00 0.01 -0.09 0.01 0.03 7 7 0.01 -0.00 0.01 -0.18 -0.01 -0.06 0.09 0.02 0.05 8 7 -0.01 -0.00 -0.00 0.28 0.01 0.07 -0.15 -0.01 -0.05 9 7 0.04 -0.08 -0.03 0.01 0.02 0.06 -0.10 0.02 0.07 10 7 0.00 -0.06 0.00 0.00 -0.01 0.00 -0.00 -0.01 0.01 11 6 -0.00 0.00 0.00 0.02 -0.01 -0.02 -0.01 0.01 0.04 12 6 0.01 -0.00 0.00 -0.21 0.00 -0.06 0.11 0.00 0.06 13 6 -0.01 0.01 -0.01 -0.03 0.00 0.03 -0.01 -0.04 -0.09 14 6 -0.01 0.03 -0.01 -0.05 -0.01 -0.06 0.05 -0.05 -0.05 15 6 -0.01 -0.00 0.00 0.01 0.01 -0.03 0.11 0.00 -0.08 16 6 0.00 -0.00 -0.01 -0.00 0.01 0.02 -0.03 0.02 0.05 17 6 -0.00 0.01 0.01 0.02 0.00 0.01 0.05 -0.00 -0.03 18 6 0.00 0.00 -0.00 -0.05 -0.03 -0.04 -0.06 -0.02 -0.01 19 6 -0.00 -0.03 0.01 -0.01 -0.08 -0.04 0.02 -0.04 -0.08 20 6 0.02 -0.01 -0.01 -0.03 0.02 0.04 -0.12 0.04 0.11 21 6 -0.00 -0.08 0.00 0.02 0.13 -0.05 0.03 0.21 -0.09 22 6 -0.01 -0.12 -0.03 -0.02 0.15 -0.01 0.04 0.24 -0.00 23 6 0.01 -0.04 0.02 0.00 -0.04 0.01 -0.01 -0.08 0.01 24 6 -0.04 -0.02 -0.02 -0.03 -0.04 0.00 0.11 -0.06 0.06 25 6 0.00 -0.08 0.03 0.00 -0.00 -0.00 0.00 -0.00 -0.00 26 6 0.08 -0.27 -0.17 0.02 -0.02 -0.03 -0.02 -0.03 -0.06 27 6 0.06 0.04 -0.29 0.00 0.00 -0.04 0.04 0.00 -0.06 28 6 0.01 0.07 -0.02 0.01 0.00 0.00 -0.03 0.00 -0.01 29 6 -0.08 0.23 0.21 -0.01 0.02 0.02 0.00 0.04 0.05 30 6 -0.07 -0.08 0.35 0.00 0.00 0.03 -0.04 0.01 0.05 31 6 0.00 0.24 -0.11 -0.00 0.03 -0.01 0.00 0.05 -0.02 32 1 -0.00 0.00 0.00 -0.03 -0.01 -0.03 0.04 -0.00 0.04 33 1 0.04 -0.00 0.01 -0.72 -0.01 -0.16 0.40 0.03 0.15 34 1 0.01 -0.00 -0.01 -0.02 0.01 0.03 -0.12 0.02 0.10 35 1 0.01 0.02 -0.00 -0.07 -0.06 -0.04 -0.11 -0.06 0.02 36 1 -0.01 -0.10 0.12 0.20 0.14 -0.13 0.06 0.25 -0.32 37 1 0.10 -0.10 -0.05 0.06 -0.04 0.04 -0.32 -0.07 -0.06 38 1 0.03 -0.29 -0.09 -0.00 -0.02 -0.03 0.06 -0.02 -0.05 39 1 0.01 0.10 -0.25 -0.03 -0.01 -0.05 0.13 0.00 -0.05 40 1 -0.09 0.24 0.15 -0.05 0.02 0.02 0.08 0.05 0.07 41 1 -0.08 -0.13 0.30 -0.02 0.00 0.03 0.01 0.02 0.07 42 1 0.04 -0.01 0.02 -0.07 0.01 0.08 -0.08 -0.01 -0.16 43 1 -0.05 -0.04 -0.01 -0.12 0.03 0.14 0.10 0.04 -0.12 46 47 48 A A A Frequencies -- 676.6575 696.3254 700.3262 Red. masses -- 3.4153 5.5721 3.6208 Frc consts -- 0.9213 1.5918 1.0463 IR Inten -- 11.2783 35.3964 21.1786 Atom AN X Y Z X Y Z X Y Z 1 16 -0.00 0.03 -0.00 -0.01 -0.05 0.04 0.00 0.00 -0.00 2 9 -0.01 -0.01 -0.01 -0.03 -0.02 -0.03 0.01 0.00 0.01 3 9 -0.01 0.00 0.01 -0.03 -0.00 0.03 0.00 0.00 -0.00 4 8 0.00 0.00 0.00 -0.02 -0.06 -0.02 0.00 0.01 0.00 5 1 -0.00 0.00 -0.01 -0.04 0.04 0.03 0.01 -0.01 0.00 6 7 0.03 0.00 0.01 -0.05 0.01 0.03 -0.24 -0.01 -0.06 7 7 -0.03 -0.00 -0.01 -0.03 0.01 0.02 -0.23 -0.01 -0.05 8 7 0.06 0.00 0.01 -0.01 -0.01 -0.03 0.09 0.00 0.03 9 7 -0.19 -0.02 -0.07 0.06 -0.01 0.03 -0.01 0.00 -0.00 10 7 -0.00 -0.00 -0.00 0.01 -0.01 -0.01 -0.00 0.00 0.00 11 6 -0.00 0.00 -0.00 0.03 0.01 0.04 0.26 0.00 0.04 12 6 -0.05 -0.00 -0.01 0.02 -0.01 0.04 0.10 0.00 0.01 13 6 -0.01 -0.00 -0.01 0.09 -0.02 -0.08 -0.01 0.01 0.03 14 6 -0.01 0.00 -0.01 0.08 -0.05 -0.01 -0.02 0.00 -0.00 15 6 -0.07 0.00 0.06 -0.22 0.01 0.28 0.01 0.00 -0.03 16 6 0.02 -0.01 -0.02 0.08 0.02 -0.04 -0.01 -0.01 0.00 17 6 -0.02 -0.00 0.02 -0.08 -0.01 0.06 0.01 0.00 -0.00 18 6 0.02 0.00 -0.00 0.07 0.02 -0.07 -0.01 -0.00 0.01 19 6 -0.03 0.03 0.03 -0.10 0.06 0.08 0.01 -0.01 -0.01 20 6 0.07 -0.01 -0.07 0.22 -0.03 -0.23 -0.01 0.00 0.01 21 6 0.04 -0.02 0.02 -0.01 0.15 -0.10 0.00 -0.02 0.01 22 6 0.09 -0.04 0.02 -0.02 0.14 -0.06 0.00 -0.01 0.01 23 6 -0.03 -0.00 -0.01 0.01 -0.06 0.01 -0.00 0.01 -0.00 24 6 0.30 0.01 0.08 -0.08 -0.05 -0.02 0.01 0.00 0.00 25 6 0.00 -0.00 0.00 -0.01 -0.00 -0.01 0.00 0.00 0.00 26 6 -0.09 -0.01 -0.03 0.03 0.01 0.00 -0.00 -0.00 -0.00 27 6 0.06 0.01 0.01 -0.02 0.00 -0.01 0.00 -0.00 0.00 28 6 -0.08 -0.01 -0.02 0.03 0.00 0.01 -0.00 -0.00 -0.00 29 6 0.05 0.01 0.02 -0.02 0.01 0.02 0.00 -0.00 -0.00 30 6 -0.07 -0.00 -0.01 0.02 0.01 0.03 -0.00 -0.00 -0.00 31 6 0.01 0.01 -0.00 -0.00 0.01 -0.02 0.00 -0.00 0.00 32 1 -0.02 -0.00 -0.00 0.12 0.00 0.05 0.81 0.02 0.15 33 1 -0.16 -0.00 -0.03 0.08 0.01 0.08 0.31 -0.00 0.03 34 1 0.10 -0.01 -0.07 0.50 0.03 -0.31 -0.04 -0.01 0.02 35 1 0.03 0.00 -0.02 -0.01 0.01 0.01 0.00 -0.00 -0.00 36 1 -0.21 -0.01 -0.02 -0.04 0.17 -0.29 0.02 -0.02 0.03 37 1 -0.68 -0.00 -0.20 0.14 -0.07 0.04 -0.02 0.01 -0.00 38 1 0.11 0.00 0.02 -0.02 0.00 0.00 0.00 -0.00 -0.00 39 1 0.30 0.03 0.07 -0.09 -0.00 -0.03 0.01 0.00 0.00 40 1 0.28 0.03 0.08 -0.09 0.00 0.01 0.01 -0.00 -0.00 41 1 0.07 0.01 0.03 -0.02 0.02 0.03 0.00 -0.00 -0.00 42 1 0.00 -0.01 0.02 0.05 -0.00 -0.12 -0.00 0.01 0.06 43 1 -0.05 -0.01 0.01 0.15 0.03 -0.09 -0.03 -0.00 0.03 49 50 51 A A A Frequencies -- 741.9045 752.3869 782.0635 Red. masses -- 2.5391 6.3735 6.3797 Frc consts -- 0.8234 2.1257 2.2990 IR Inten -- 12.7022 90.6011 19.0017 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 -0.00 0.00 -0.02 0.03 0.06 0.00 -0.00 -0.01 2 9 -0.00 -0.00 -0.00 -0.06 -0.04 -0.07 -0.09 -0.05 -0.11 3 9 -0.00 -0.00 0.00 -0.05 -0.05 -0.05 -0.17 -0.14 -0.14 4 8 -0.00 -0.00 -0.00 0.00 -0.07 -0.08 0.02 0.03 0.01 5 1 -0.00 -0.00 -0.01 0.01 -0.15 -0.07 0.04 -0.06 -0.03 6 7 0.00 -0.00 -0.00 0.02 -0.04 -0.11 -0.01 0.02 0.07 7 7 0.00 -0.00 -0.00 0.03 -0.04 -0.08 -0.03 0.04 0.03 8 7 -0.01 0.00 0.00 -0.06 0.03 0.08 0.10 -0.01 -0.04 9 7 0.01 -0.00 0.00 0.03 -0.11 -0.15 0.01 -0.01 0.02 10 7 -0.02 -0.00 -0.01 0.02 -0.02 -0.07 -0.01 0.01 0.03 11 6 0.00 -0.00 -0.00 0.02 -0.04 -0.10 -0.00 0.02 0.05 12 6 0.00 0.00 -0.00 0.03 0.05 -0.08 -0.01 -0.02 0.04 13 6 0.01 0.00 0.01 -0.08 0.03 0.32 -0.14 -0.08 -0.21 14 6 0.00 -0.00 0.01 -0.03 -0.06 0.18 -0.01 0.02 -0.05 15 6 -0.00 -0.00 0.01 0.13 0.01 0.06 0.21 0.10 0.09 16 6 0.00 0.00 0.00 0.05 0.09 0.06 0.13 0.29 0.14 17 6 -0.00 -0.00 0.00 -0.02 -0.02 -0.01 -0.02 -0.03 -0.01 18 6 0.00 0.00 -0.00 0.03 0.01 0.04 0.10 -0.02 0.10 19 6 -0.00 -0.00 0.00 0.03 0.07 0.02 0.08 -0.04 0.07 20 6 0.00 -0.00 -0.00 -0.02 -0.01 0.01 0.01 -0.03 0.04 21 6 -0.01 0.01 -0.01 0.00 0.24 0.03 0.01 -0.00 0.01 22 6 0.02 0.01 0.00 0.05 0.01 -0.13 -0.03 -0.01 -0.01 23 6 -0.10 -0.01 -0.03 0.01 -0.04 0.01 0.01 0.02 0.01 24 6 -0.03 -0.00 -0.01 0.03 -0.03 -0.09 -0.03 0.01 0.02 25 6 0.19 0.02 0.04 0.00 -0.02 -0.06 0.00 0.01 0.04 26 6 -0.08 -0.00 -0.02 -0.01 0.07 0.04 0.00 -0.05 -0.00 27 6 0.10 0.01 0.02 -0.02 0.05 0.04 0.01 -0.04 -0.00 28 6 -0.20 -0.02 -0.05 0.00 0.01 0.03 -0.01 -0.01 -0.02 29 6 0.10 0.01 0.03 -0.02 -0.02 0.06 0.01 0.03 -0.03 30 6 -0.10 -0.01 -0.02 -0.01 -0.05 0.07 0.00 0.03 -0.04 31 6 0.06 0.01 0.01 0.01 -0.02 -0.05 -0.00 0.01 0.03 32 1 -0.00 -0.00 -0.00 -0.00 -0.01 -0.09 0.01 -0.01 0.04 33 1 0.01 -0.00 -0.00 0.11 -0.01 -0.16 -0.18 0.02 0.08 34 1 0.01 0.00 -0.01 0.07 0.09 0.12 0.23 0.28 0.38 35 1 -0.01 0.00 0.01 0.05 0.05 0.05 0.17 0.14 0.16 36 1 0.06 0.01 -0.00 0.17 0.24 0.02 -0.22 -0.00 0.02 37 1 0.71 -0.02 0.19 -0.08 -0.06 -0.04 -0.03 0.01 -0.02 38 1 -0.33 -0.03 -0.07 -0.01 0.05 0.13 -0.02 -0.05 -0.06 39 1 0.22 0.02 0.05 -0.02 0.05 0.04 -0.01 -0.02 0.01 40 1 0.26 0.02 0.07 -0.02 -0.01 0.03 -0.01 0.02 -0.00 41 1 -0.27 -0.02 -0.06 -0.01 0.02 0.13 -0.01 -0.02 -0.08 42 1 -0.00 0.01 0.00 -0.28 0.09 0.28 -0.13 -0.09 -0.18 43 1 0.02 0.01 0.01 0.06 0.16 0.33 -0.17 -0.05 -0.16 52 53 54 A A A Frequencies -- 789.8826 791.9823 819.3366 Red. masses -- 1.9997 6.0473 2.8768 Frc consts -- 0.7351 2.2348 1.1378 IR Inten -- 49.8282 14.9335 95.6472 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 -0.00 0.00 -0.01 -0.01 0.02 -0.00 0.02 0.00 2 9 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.01 -0.01 3 9 -0.01 -0.01 -0.01 -0.02 -0.01 -0.02 0.05 0.04 0.03 4 8 0.00 0.01 0.01 0.00 0.04 0.02 -0.00 -0.05 -0.06 5 1 0.00 0.00 -0.02 0.01 0.03 -0.00 0.00 -0.08 -0.07 6 7 -0.00 0.00 0.00 -0.00 0.01 0.03 -0.01 0.01 0.05 7 7 -0.00 0.00 0.00 -0.01 0.01 0.02 -0.02 0.04 0.01 8 7 0.00 -0.00 -0.00 0.03 -0.01 -0.03 0.07 -0.01 -0.04 9 7 -0.04 0.02 -0.00 0.00 0.15 0.05 0.04 -0.07 -0.05 10 7 0.01 -0.01 -0.02 0.04 -0.06 -0.16 0.00 -0.00 -0.01 11 6 -0.00 0.00 0.00 -0.00 0.01 0.03 -0.00 0.02 0.04 12 6 -0.00 -0.00 0.00 -0.00 -0.02 0.02 0.01 -0.01 0.04 13 6 -0.00 -0.00 -0.01 -0.00 -0.01 -0.10 -0.01 -0.08 -0.15 14 6 -0.00 0.00 -0.01 -0.01 0.02 -0.02 0.01 -0.01 0.12 15 6 0.01 0.01 0.00 0.01 0.01 -0.01 0.02 -0.06 0.01 16 6 0.00 0.01 0.01 0.01 0.02 -0.00 0.05 -0.07 -0.06 17 6 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.01 0.00 18 6 0.01 -0.00 0.00 0.00 -0.01 0.03 -0.08 0.01 0.01 19 6 0.00 -0.01 0.00 0.01 -0.01 0.01 -0.01 0.06 -0.03 20 6 0.00 -0.00 0.00 0.00 0.00 0.01 -0.03 -0.00 -0.01 21 6 -0.01 -0.02 -0.01 -0.01 -0.11 0.04 0.02 0.16 0.14 22 6 0.03 0.01 0.02 -0.04 0.03 0.08 -0.03 -0.07 -0.04 23 6 -0.17 -0.01 -0.05 0.07 -0.09 -0.03 -0.02 0.04 0.00 24 6 0.15 -0.01 0.03 -0.01 -0.05 -0.14 0.00 0.03 -0.01 25 6 -0.09 -0.02 -0.04 0.08 -0.06 -0.17 -0.01 -0.00 -0.01 26 6 0.02 0.04 0.00 -0.03 0.28 -0.00 0.00 0.00 0.01 27 6 -0.05 0.02 -0.02 0.00 0.22 -0.01 -0.00 0.01 0.00 28 6 0.09 0.01 0.03 -0.06 0.03 0.09 0.00 0.00 0.00 29 6 -0.05 -0.02 0.00 0.00 -0.17 0.13 -0.00 -0.01 0.00 30 6 0.01 -0.02 0.02 -0.03 -0.19 0.18 -0.00 -0.02 0.01 31 6 -0.03 -0.01 -0.02 0.05 -0.05 -0.12 0.00 -0.00 -0.00 32 1 0.00 -0.00 0.00 0.00 -0.00 0.02 0.01 -0.02 0.02 33 1 -0.01 -0.00 0.00 -0.06 0.00 0.04 -0.19 0.02 0.07 34 1 0.02 0.01 0.01 -0.06 0.01 0.08 -0.49 -0.07 0.21 35 1 0.01 0.01 0.01 0.07 0.01 -0.04 0.15 -0.04 -0.29 36 1 0.06 -0.02 0.01 -0.14 -0.11 0.02 -0.48 0.17 0.14 37 1 0.83 -0.01 0.24 -0.32 -0.01 -0.03 0.12 0.04 0.04 38 1 0.23 0.05 0.09 -0.19 0.24 0.23 -0.01 0.00 0.02 39 1 0.03 0.01 -0.01 -0.00 0.09 -0.12 -0.01 0.01 0.00 40 1 0.06 -0.01 0.01 -0.01 -0.15 -0.03 0.02 -0.01 -0.01 41 1 0.26 0.03 0.11 -0.21 0.05 0.35 0.02 -0.01 0.02 42 1 0.01 -0.00 -0.01 0.06 -0.03 -0.08 -0.09 -0.05 -0.21 43 1 -0.01 -0.01 -0.01 -0.04 -0.05 -0.11 0.12 0.04 -0.15 55 56 57 A A A Frequencies -- 846.2725 849.8336 854.3366 Red. masses -- 1.6034 1.3812 1.5908 Frc consts -- 0.6766 0.5877 0.6841 IR Inten -- 40.9358 10.7316 49.4550 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.01 -0.01 0.00 0.00 -0.00 0.00 0.00 -0.01 2 9 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.02 0.00 -0.01 3 9 0.01 0.01 0.01 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 4 8 0.01 -0.02 -0.02 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 5 1 0.00 -0.01 0.03 0.00 -0.01 -0.00 0.00 -0.02 -0.04 6 7 -0.01 0.00 0.01 -0.00 0.00 0.00 -0.00 0.00 0.00 7 7 -0.01 0.01 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 8 7 0.02 -0.00 -0.01 0.00 -0.00 -0.00 0.00 -0.00 -0.00 9 7 0.01 -0.02 -0.01 0.01 -0.00 0.00 -0.01 -0.00 -0.00 10 7 0.00 -0.00 -0.01 0.01 -0.00 -0.00 0.00 -0.00 -0.00 11 6 0.00 0.00 0.01 -0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.01 -0.00 0.01 0.00 -0.00 0.00 0.01 -0.00 0.00 13 6 -0.03 -0.04 -0.04 0.01 0.00 -0.00 0.00 -0.01 -0.01 14 6 0.01 -0.00 0.03 -0.00 0.00 0.00 0.00 0.00 0.01 15 6 0.04 -0.01 -0.05 -0.00 0.00 0.00 -0.00 0.00 0.01 16 6 -0.11 -0.04 0.08 0.01 0.00 -0.01 0.07 -0.00 -0.07 17 6 0.01 0.00 -0.01 -0.01 -0.00 0.01 -0.09 -0.01 0.08 18 6 0.05 0.03 -0.07 0.00 -0.00 -0.00 0.11 0.00 -0.10 19 6 -0.01 0.01 -0.01 -0.00 -0.00 0.00 -0.02 -0.01 0.01 20 6 -0.02 0.01 0.01 -0.00 0.00 0.00 -0.02 0.02 0.02 21 6 -0.00 0.05 0.06 -0.01 0.00 -0.00 -0.02 0.00 -0.00 22 6 -0.00 -0.04 0.01 0.00 0.00 0.00 0.01 -0.01 0.01 23 6 -0.01 0.03 0.02 0.01 -0.00 0.01 -0.00 0.01 0.02 24 6 -0.01 0.01 0.01 -0.04 -0.00 -0.01 0.00 0.00 0.01 25 6 0.00 -0.00 -0.00 0.07 0.01 0.02 -0.00 -0.00 -0.00 26 6 -0.00 0.01 -0.00 -0.11 -0.01 -0.03 0.01 0.01 -0.00 27 6 -0.00 0.02 -0.01 -0.09 -0.01 -0.02 0.01 0.01 -0.00 28 6 0.00 0.00 0.01 0.04 0.00 0.01 -0.00 0.00 0.00 29 6 0.00 -0.02 0.00 0.03 0.00 0.01 -0.00 -0.01 -0.00 30 6 -0.00 -0.02 0.01 0.02 -0.00 0.01 -0.00 -0.01 0.00 31 6 0.00 -0.00 -0.00 -0.02 -0.00 -0.01 0.00 -0.00 -0.00 32 1 -0.01 -0.01 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 33 1 -0.12 0.01 0.01 -0.00 -0.00 0.00 -0.04 0.00 0.00 34 1 0.63 -0.02 -0.48 -0.05 0.00 0.04 -0.45 -0.01 0.30 35 1 -0.35 0.01 0.38 -0.01 -0.00 0.02 -0.51 -0.04 0.60 36 1 -0.08 0.04 0.11 0.04 0.00 0.01 0.16 -0.00 0.05 37 1 -0.00 0.05 0.05 0.02 0.01 0.03 -0.03 0.02 0.02 38 1 0.02 0.02 0.02 0.66 0.07 0.16 -0.05 0.00 -0.01 39 1 0.02 0.01 -0.01 0.61 0.06 0.15 -0.04 -0.00 -0.02 40 1 0.00 -0.02 -0.02 -0.21 -0.02 -0.06 0.02 -0.00 -0.00 41 1 -0.01 -0.01 0.01 -0.22 -0.02 -0.05 0.02 -0.00 0.01 42 1 -0.09 -0.02 -0.07 0.01 0.00 -0.01 -0.01 -0.00 -0.02 43 1 0.03 0.03 -0.03 0.01 0.00 -0.00 0.02 0.01 -0.00 58 59 60 A A A Frequencies -- 864.7726 875.5496 879.9843 Red. masses -- 1.4619 1.5637 2.1431 Frc consts -- 0.6441 0.7063 0.9778 IR Inten -- 8.8512 32.8335 132.3149 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 0.01 0.01 -0.03 2 9 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.01 0.01 0.02 3 9 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.03 -0.02 -0.02 4 8 0.00 -0.00 -0.00 -0.00 -0.01 -0.00 -0.01 -0.07 -0.01 5 1 0.00 -0.01 0.00 0.00 -0.02 0.00 0.01 -0.19 0.02 6 7 0.04 0.00 0.02 -0.00 0.00 0.00 -0.00 0.01 0.02 7 7 0.01 0.01 -0.00 -0.00 0.00 0.00 -0.00 0.01 0.01 8 7 0.05 -0.00 0.01 -0.00 -0.00 -0.00 0.01 -0.01 -0.03 9 7 0.00 -0.01 -0.00 0.01 -0.00 0.00 -0.02 -0.06 -0.02 10 7 0.00 -0.00 -0.00 0.01 0.00 0.00 0.00 -0.00 -0.01 11 6 -0.01 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.01 0.01 12 6 -0.18 -0.01 -0.03 -0.00 -0.00 0.00 -0.01 -0.02 0.01 13 6 -0.00 -0.01 -0.01 0.01 0.00 -0.00 0.12 0.02 -0.05 14 6 -0.00 -0.00 -0.00 -0.01 0.00 0.00 -0.07 0.02 0.04 15 6 0.01 -0.00 -0.00 -0.00 0.01 -0.00 -0.04 0.05 -0.04 16 6 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.02 0.03 -0.01 17 6 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.01 18 6 0.01 0.00 -0.01 0.00 -0.00 0.01 0.00 -0.03 0.05 19 6 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.01 -0.04 0.02 20 6 -0.00 0.00 0.00 0.00 0.00 -0.00 0.02 0.02 0.00 21 6 0.01 0.01 0.02 -0.01 0.00 -0.00 -0.14 0.07 -0.00 22 6 -0.01 -0.01 -0.00 -0.00 -0.00 0.00 0.05 -0.03 0.02 23 6 -0.00 0.01 0.01 0.02 0.00 0.02 -0.01 0.05 0.07 24 6 -0.00 0.00 0.00 -0.07 0.00 -0.02 0.00 0.02 0.04 25 6 0.00 0.00 0.00 0.11 0.01 0.03 -0.02 0.00 0.00 26 6 -0.00 0.00 -0.00 -0.03 0.00 -0.01 0.01 0.02 -0.01 27 6 -0.00 0.00 -0.00 -0.01 0.00 -0.01 0.01 0.02 -0.02 28 6 0.00 0.00 0.00 0.07 0.01 0.02 -0.01 0.00 0.00 29 6 0.00 -0.01 -0.00 -0.11 -0.01 -0.03 0.02 -0.03 0.00 30 6 -0.00 -0.01 0.00 -0.10 -0.01 -0.02 0.01 -0.03 0.01 31 6 0.00 -0.00 -0.00 -0.03 -0.00 -0.01 0.01 -0.00 -0.00 32 1 0.10 -0.01 0.02 0.00 0.00 0.00 0.01 -0.00 0.01 33 1 0.95 -0.00 0.16 0.00 -0.00 0.00 0.03 -0.01 0.04 34 1 0.01 -0.00 -0.01 0.01 0.00 0.00 0.07 0.03 0.01 35 1 -0.04 -0.00 0.05 0.02 0.00 -0.01 0.19 0.01 -0.12 36 1 -0.09 0.02 0.01 0.06 0.00 0.02 0.78 0.03 0.26 37 1 0.01 0.01 0.01 -0.09 0.01 -0.00 -0.12 0.09 0.09 38 1 0.00 0.00 0.00 0.09 0.01 0.02 -0.05 0.01 0.00 39 1 0.00 0.00 -0.01 0.10 0.01 0.02 -0.05 -0.00 -0.06 40 1 0.00 -0.00 -0.00 0.73 0.06 0.18 -0.06 -0.04 -0.05 41 1 0.00 -0.00 0.00 0.58 0.04 0.14 -0.06 -0.03 -0.00 42 1 -0.02 -0.00 -0.02 0.02 0.00 -0.01 0.20 0.01 -0.12 43 1 -0.01 0.01 0.01 0.01 -0.00 -0.01 0.14 -0.00 -0.09 61 62 63 A A A Frequencies -- 897.8192 908.2608 911.2770 Red. masses -- 3.0438 1.4035 4.8172 Frc consts -- 1.4456 0.6822 2.3569 IR Inten -- 212.2403 6.5945 10.5317 Atom AN X Y Z X Y Z X Y Z 1 16 -0.01 0.00 0.05 -0.00 -0.00 0.00 0.03 -0.00 -0.11 2 9 -0.03 -0.02 -0.04 0.00 0.00 0.00 -0.03 -0.02 -0.03 3 9 0.04 0.03 0.03 -0.00 -0.00 -0.00 0.02 0.02 0.03 4 8 0.03 0.13 -0.00 -0.00 -0.01 -0.00 0.03 0.13 0.02 5 1 0.04 0.07 0.02 -0.00 -0.00 0.00 0.02 0.21 -0.01 6 7 0.00 0.00 0.03 0.04 -0.00 0.00 0.00 -0.02 -0.02 7 7 -0.00 0.04 -0.01 0.03 -0.00 0.01 0.01 0.01 -0.01 8 7 0.05 -0.01 -0.02 0.01 0.00 0.00 -0.00 0.01 0.02 9 7 -0.02 0.04 -0.02 0.00 0.00 -0.00 -0.01 -0.11 0.04 10 7 -0.00 0.00 0.01 -0.00 0.00 0.00 0.00 -0.01 -0.01 11 6 -0.01 0.01 0.01 -0.18 -0.00 -0.03 -0.02 -0.01 -0.01 12 6 -0.02 -0.00 0.01 0.02 -0.00 0.00 0.01 0.03 -0.01 13 6 -0.06 -0.10 -0.05 0.00 0.01 0.00 -0.12 -0.08 0.05 14 6 0.01 -0.04 0.08 -0.00 0.00 0.00 0.10 -0.06 -0.05 15 6 0.08 -0.09 0.07 -0.00 0.00 -0.00 0.05 -0.07 0.09 16 6 0.03 -0.06 0.05 -0.00 0.00 -0.00 0.05 -0.04 0.03 17 6 0.02 0.01 0.01 -0.00 -0.00 -0.00 0.02 0.00 0.01 18 6 -0.07 0.07 -0.05 0.00 -0.00 0.00 -0.07 0.06 -0.02 19 6 -0.01 0.07 -0.03 0.00 -0.00 0.00 -0.01 0.06 -0.02 20 6 -0.02 -0.05 -0.01 0.00 0.00 0.00 -0.01 -0.04 -0.02 21 6 -0.16 -0.05 -0.04 0.00 0.00 0.00 -0.00 -0.02 -0.12 22 6 0.06 0.01 0.02 -0.00 0.00 -0.00 0.01 0.01 -0.01 23 6 0.04 -0.05 -0.11 0.00 -0.00 -0.00 -0.06 0.11 0.24 24 6 0.02 -0.02 -0.07 0.00 -0.00 -0.00 -0.05 0.04 0.17 25 6 0.01 -0.01 -0.02 0.00 -0.00 -0.00 -0.02 0.03 0.06 26 6 -0.00 -0.03 0.01 -0.00 -0.00 0.00 0.00 0.07 -0.04 27 6 -0.01 -0.04 0.04 -0.00 -0.00 0.00 0.03 0.09 -0.11 28 6 0.00 -0.00 -0.01 0.00 -0.00 -0.00 -0.01 0.01 0.02 29 6 -0.01 0.06 0.00 -0.00 0.00 0.00 0.02 -0.14 -0.01 30 6 -0.00 0.04 -0.01 -0.00 0.00 -0.00 0.00 -0.09 0.02 31 6 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.01 32 1 0.06 -0.03 0.00 0.95 0.02 0.19 0.09 -0.01 0.01 33 1 0.04 0.01 0.05 -0.12 -0.00 -0.02 -0.03 0.03 -0.02 34 1 0.01 -0.06 -0.05 0.00 0.00 -0.00 -0.11 -0.04 0.06 35 1 -0.05 0.03 -0.11 -0.00 -0.00 0.01 0.08 0.03 -0.22 36 1 0.79 -0.08 0.12 -0.02 0.00 -0.00 0.20 -0.01 -0.26 37 1 -0.03 -0.10 -0.22 0.00 -0.00 -0.01 -0.13 0.22 0.40 38 1 0.01 -0.03 -0.01 0.00 -0.00 -0.00 -0.02 0.07 0.01 39 1 -0.01 -0.00 0.08 -0.00 -0.00 0.00 0.01 0.01 -0.19 40 1 0.00 0.05 0.06 -0.00 0.00 0.00 0.03 -0.13 -0.13 41 1 0.01 0.04 -0.01 0.00 0.00 -0.00 -0.00 -0.10 0.02 42 1 -0.22 -0.05 -0.14 0.02 0.00 0.01 -0.34 -0.02 0.04 43 1 0.06 0.06 -0.03 -0.01 -0.01 -0.01 -0.06 0.07 0.12 64 65 66 A A A Frequencies -- 937.9765 949.2709 979.3494 Red. masses -- 3.8012 3.8996 1.3431 Frc consts -- 1.9704 2.0704 0.7590 IR Inten -- 391.8839 24.4902 1.1391 Atom AN X Y Z X Y Z X Y Z 1 16 -0.01 -0.01 0.05 0.02 0.01 -0.07 0.00 0.00 -0.00 2 9 -0.04 -0.02 -0.04 -0.04 -0.03 -0.05 -0.00 -0.00 -0.00 3 9 0.03 0.03 0.02 0.02 0.02 0.01 -0.00 -0.00 -0.00 4 8 -0.03 -0.10 -0.00 -0.03 -0.09 -0.01 -0.00 0.00 -0.00 5 1 -0.05 -0.02 0.09 -0.04 -0.04 0.01 0.00 0.00 -0.00 6 7 0.00 0.01 -0.01 -0.00 0.02 0.01 -0.00 0.01 0.01 7 7 -0.00 -0.06 0.03 -0.00 -0.05 0.02 0.00 -0.01 -0.01 8 7 -0.01 0.01 0.00 0.01 0.01 -0.00 -0.00 -0.00 0.00 9 7 -0.02 -0.12 0.06 0.01 0.14 -0.05 -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 0.00 0.00 0.01 -0.00 0.00 0.00 -0.01 12 6 0.00 -0.03 -0.01 -0.00 -0.04 -0.00 -0.00 -0.01 0.01 13 6 0.01 0.19 -0.04 -0.01 0.16 -0.05 -0.00 0.00 0.00 14 6 -0.04 0.07 -0.11 -0.03 0.05 -0.01 0.00 -0.00 0.00 15 6 0.10 -0.09 0.09 0.08 -0.07 0.05 0.00 0.00 -0.00 16 6 0.05 -0.01 0.07 0.05 -0.06 0.07 0.00 -0.00 0.00 17 6 0.02 0.01 0.02 0.03 0.01 0.02 0.00 -0.00 0.00 18 6 -0.05 0.06 -0.06 -0.05 0.09 -0.05 -0.00 0.00 -0.00 19 6 -0.00 0.05 -0.02 -0.00 0.06 -0.01 0.00 0.00 0.00 20 6 -0.03 -0.07 0.00 -0.01 -0.03 0.00 0.00 0.00 0.00 21 6 -0.00 0.01 0.00 -0.01 0.01 0.02 -0.00 0.00 -0.00 22 6 -0.00 -0.02 -0.01 -0.00 -0.00 0.01 0.00 -0.00 -0.00 23 6 0.05 0.14 -0.18 -0.07 -0.17 0.24 -0.00 -0.00 0.01 24 6 -0.03 0.03 0.09 0.03 -0.02 -0.10 0.01 0.00 0.00 25 6 -0.01 0.01 0.04 0.01 -0.01 -0.05 -0.02 -0.00 -0.00 26 6 0.00 0.04 -0.02 -0.01 -0.04 0.01 0.11 0.01 0.03 27 6 0.00 0.05 -0.05 0.00 -0.05 0.05 -0.12 -0.01 -0.03 28 6 -0.00 0.01 0.02 0.00 -0.01 -0.02 0.02 0.00 0.00 29 6 0.01 -0.07 -0.01 -0.01 0.07 0.01 0.00 0.00 0.00 30 6 -0.00 -0.03 0.01 0.00 0.03 -0.01 0.00 0.00 -0.00 31 6 0.00 -0.00 -0.01 -0.00 0.00 0.01 -0.01 -0.00 -0.00 32 1 -0.04 0.07 0.03 -0.04 0.05 0.01 0.00 -0.00 -0.02 33 1 0.01 -0.06 -0.06 0.02 -0.07 -0.05 0.00 -0.02 -0.01 34 1 0.05 -0.02 0.06 0.05 -0.06 0.07 0.00 -0.00 0.00 35 1 -0.14 0.01 -0.00 -0.08 0.07 -0.04 0.00 0.00 -0.00 36 1 0.09 0.01 0.06 0.05 0.00 0.09 0.01 -0.00 -0.00 37 1 0.10 0.00 -0.39 -0.14 0.02 0.52 -0.03 -0.00 0.00 38 1 0.01 0.05 -0.05 0.00 -0.05 0.07 -0.62 -0.06 -0.15 39 1 0.05 0.02 -0.08 -0.08 -0.02 0.07 0.72 0.06 0.18 40 1 0.03 -0.07 -0.05 -0.03 0.06 0.05 0.04 0.00 0.01 41 1 -0.00 -0.03 0.02 0.00 0.03 -0.01 -0.04 -0.00 -0.01 42 1 0.46 0.04 0.26 0.40 0.02 0.21 0.00 -0.00 0.00 43 1 -0.37 -0.29 -0.14 -0.31 -0.26 -0.17 -0.00 -0.00 0.00 67 68 69 A A A Frequencies -- 979.7719 1005.1686 1006.8824 Red. masses -- 6.6308 1.3343 2.9822 Frc consts -- 3.7503 0.7943 1.7813 IR Inten -- 11.6669 0.6338 124.0476 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 0.03 3 9 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.01 -0.01 -0.01 4 8 0.00 0.02 0.00 0.00 -0.00 -0.00 0.01 -0.02 -0.01 5 1 0.01 -0.01 -0.01 -0.00 0.01 0.00 -0.10 0.53 0.01 6 7 -0.06 0.37 0.27 0.00 0.00 -0.00 0.00 0.01 -0.00 7 7 0.04 -0.17 -0.18 -0.00 -0.00 0.00 -0.00 -0.08 0.03 8 7 -0.01 -0.13 0.03 0.00 0.00 0.00 0.04 0.03 0.00 9 7 0.00 -0.01 0.00 0.00 -0.00 0.00 0.01 -0.03 -0.02 10 7 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 11 6 0.05 0.12 -0.30 0.00 0.00 0.00 0.00 0.00 0.00 12 6 -0.02 -0.13 0.17 -0.00 -0.00 -0.00 -0.01 -0.02 -0.01 13 6 -0.00 -0.03 0.06 -0.00 0.00 -0.00 -0.17 0.11 -0.07 14 6 -0.01 -0.01 0.00 0.01 -0.00 0.01 0.21 -0.08 0.19 15 6 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.03 0.04 -0.05 16 6 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.05 0.02 -0.06 17 6 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.03 -0.00 -0.02 18 6 0.00 -0.00 0.00 0.00 -0.00 0.00 0.03 -0.06 0.04 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 0.01 0.05 -0.00 21 6 0.02 -0.01 -0.01 -0.00 -0.00 -0.00 -0.05 -0.00 -0.03 22 6 -0.00 0.01 -0.01 -0.00 0.00 0.00 0.01 0.02 0.01 23 6 0.00 0.01 -0.01 0.00 0.00 -0.00 0.00 0.02 -0.02 24 6 -0.00 -0.00 0.01 -0.01 -0.00 -0.00 -0.00 -0.01 0.00 25 6 0.00 0.00 0.01 0.02 0.00 0.01 0.00 -0.00 -0.00 26 6 -0.02 -0.00 -0.01 0.01 0.00 0.00 -0.00 0.00 0.00 27 6 0.02 0.01 0.00 -0.01 -0.00 -0.00 0.00 -0.00 0.00 28 6 -0.00 0.00 -0.00 -0.01 -0.00 -0.00 0.00 0.00 0.00 29 6 0.00 -0.01 -0.00 0.11 0.01 0.03 -0.01 0.01 0.00 30 6 -0.00 -0.00 0.00 -0.12 -0.01 -0.03 0.01 0.00 0.00 31 6 0.00 0.00 0.00 0.01 0.00 0.00 -0.00 0.00 -0.00 32 1 0.11 -0.12 -0.43 -0.00 0.00 0.00 -0.04 0.10 0.04 33 1 0.02 -0.43 -0.30 0.00 -0.00 -0.00 0.03 -0.05 -0.04 34 1 -0.01 0.00 -0.01 -0.00 -0.00 -0.00 -0.11 0.02 -0.14 35 1 0.00 -0.01 -0.00 0.00 -0.00 0.00 0.07 -0.05 0.01 36 1 -0.05 -0.00 -0.06 0.01 -0.00 -0.01 0.15 0.01 -0.17 37 1 0.01 0.00 -0.01 -0.01 -0.00 -0.01 0.01 0.02 -0.03 38 1 0.11 0.01 0.02 -0.02 0.00 -0.01 0.01 0.00 -0.00 39 1 -0.13 -0.01 -0.04 0.03 -0.00 0.00 -0.01 -0.01 0.00 40 1 -0.01 -0.01 -0.01 -0.62 -0.05 -0.16 0.04 0.01 0.01 41 1 0.01 -0.00 0.00 0.72 0.05 0.17 -0.05 -0.01 -0.01 42 1 -0.04 -0.02 -0.02 0.01 -0.00 0.01 0.15 -0.03 0.36 43 1 -0.01 0.02 0.12 -0.01 -0.01 -0.01 -0.30 -0.28 -0.31 70 71 72 A A A Frequencies -- 1035.5462 1039.3485 1053.3602 Red. masses -- 3.4097 2.8769 3.0595 Frc consts -- 2.1543 1.8310 2.0001 IR Inten -- 562.8036 5.4028 89.0009 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.01 -0.01 0.00 -0.00 -0.00 -0.00 0.00 0.00 2 9 0.03 0.03 0.03 0.00 0.00 0.00 -0.00 -0.00 -0.00 3 9 0.05 0.04 0.04 0.00 0.00 0.00 -0.02 -0.01 -0.01 4 8 0.01 -0.00 -0.00 0.00 -0.00 0.00 0.01 -0.14 -0.00 5 1 -0.01 0.06 0.16 -0.00 0.02 0.02 -0.10 0.42 0.03 6 7 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.01 -0.01 7 7 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.01 -0.01 8 7 -0.01 -0.00 0.00 -0.00 -0.00 0.00 -0.02 -0.01 0.02 9 7 -0.00 0.03 0.01 -0.01 -0.03 0.02 -0.01 0.07 0.03 10 7 0.00 -0.00 -0.00 -0.01 0.01 0.02 0.00 0.00 -0.00 11 6 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.01 -0.02 12 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.06 0.01 13 6 -0.00 -0.00 0.01 -0.00 -0.00 0.00 -0.09 -0.08 0.04 14 6 0.02 0.01 -0.10 0.01 0.00 -0.03 0.21 0.14 -0.18 15 6 0.07 -0.15 0.08 0.01 -0.01 0.01 -0.03 0.04 0.01 16 6 -0.08 0.24 -0.08 -0.00 0.02 -0.01 0.01 -0.05 -0.01 17 6 -0.05 0.00 -0.03 -0.00 -0.00 -0.00 0.00 -0.01 0.00 18 6 0.05 -0.21 0.04 0.00 -0.02 0.00 -0.02 0.04 0.00 19 6 -0.02 0.10 -0.04 -0.00 0.01 -0.00 0.00 -0.04 0.00 20 6 -0.04 -0.10 -0.03 -0.00 -0.01 -0.00 0.03 0.04 0.01 21 6 -0.03 0.03 0.04 -0.00 0.00 0.00 -0.07 0.07 0.04 22 6 0.00 -0.04 0.00 -0.00 -0.00 0.01 0.01 -0.08 0.02 23 6 -0.01 -0.04 0.03 -0.00 0.04 0.00 0.00 -0.03 -0.01 24 6 0.00 0.02 -0.02 -0.00 0.00 0.01 -0.00 0.01 -0.00 25 6 0.00 0.00 -0.00 0.01 -0.01 -0.03 -0.00 -0.00 0.00 26 6 0.00 -0.02 0.01 -0.00 0.19 -0.05 0.00 -0.00 -0.00 27 6 -0.00 0.01 -0.00 -0.01 -0.18 0.09 0.00 0.01 -0.00 28 6 -0.00 0.00 0.00 0.01 -0.02 -0.04 -0.00 0.00 0.00 29 6 0.00 -0.02 0.00 -0.01 0.20 -0.05 0.00 -0.01 -0.00 30 6 -0.00 0.02 -0.01 -0.01 -0.17 0.09 -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 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.02 -0.02 -0.03 33 1 0.00 -0.00 -0.01 -0.00 0.00 -0.00 0.01 0.07 0.03 34 1 -0.19 0.26 -0.44 -0.02 0.02 -0.03 -0.04 -0.06 0.10 35 1 -0.10 -0.60 -0.10 -0.00 -0.05 -0.02 0.11 0.17 -0.06 36 1 0.09 0.02 0.22 0.02 0.00 0.02 0.13 0.01 0.63 37 1 -0.03 -0.02 0.06 -0.01 0.07 0.04 0.01 -0.09 -0.10 38 1 -0.01 -0.03 0.05 0.06 0.25 -0.38 0.01 0.00 -0.02 39 1 -0.01 0.04 0.02 0.07 -0.43 -0.10 -0.00 0.01 0.00 40 1 -0.01 -0.02 0.02 0.08 0.26 -0.35 -0.00 -0.01 0.00 41 1 -0.00 0.06 0.02 0.05 -0.45 -0.12 0.00 0.02 0.01 42 1 -0.04 0.01 0.01 -0.02 0.00 -0.00 -0.22 -0.03 -0.08 43 1 -0.06 -0.01 0.05 -0.01 0.01 0.02 -0.09 0.13 0.23 73 74 75 A A A Frequencies -- 1057.0563 1102.4218 1149.6157 Red. masses -- 4.2033 2.0507 1.3385 Frc consts -- 2.7672 1.4684 1.0423 IR Inten -- 46.5869 22.4607 12.4295 Atom AN X Y Z X Y Z X Y Z 1 16 -0.00 -0.00 0.00 -0.00 0.01 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 -0.04 -0.00 0.00 -0.01 0.00 -0.00 -0.00 -0.00 5 1 -0.04 0.17 0.01 -0.01 0.06 0.01 0.00 -0.02 -0.00 6 7 -0.01 -0.05 0.04 -0.00 0.00 -0.00 0.00 -0.00 0.00 7 7 0.01 0.37 -0.10 0.00 0.00 -0.00 0.00 -0.00 0.00 8 7 -0.00 -0.07 -0.03 -0.01 -0.00 0.00 0.00 0.00 0.00 9 7 0.00 -0.00 -0.00 -0.01 -0.13 0.05 0.00 0.03 -0.01 10 7 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 11 6 -0.02 0.03 0.08 0.00 -0.00 -0.00 -0.00 0.00 0.00 12 6 0.02 -0.29 -0.03 0.00 0.01 0.00 -0.00 -0.00 -0.00 13 6 -0.04 0.06 0.07 -0.00 -0.01 0.01 -0.00 0.00 -0.00 14 6 0.04 0.03 0.02 0.02 0.01 -0.05 -0.00 0.00 0.01 15 6 -0.00 0.01 -0.00 0.00 -0.00 0.01 0.00 -0.00 0.00 16 6 -0.00 -0.00 -0.01 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 0.01 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 21 6 0.01 -0.01 -0.01 -0.01 -0.02 0.02 0.00 0.00 -0.00 22 6 0.00 0.01 -0.00 -0.02 0.05 0.06 0.00 -0.01 -0.02 23 6 -0.00 0.00 -0.00 0.01 0.11 -0.05 0.00 -0.02 -0.01 24 6 -0.00 -0.00 0.00 0.02 -0.07 -0.07 -0.00 -0.01 0.01 25 6 -0.00 0.00 0.00 0.04 -0.07 -0.13 -0.01 -0.03 0.05 26 6 -0.00 0.00 -0.00 0.00 -0.02 0.01 -0.02 0.06 0.04 27 6 0.00 0.00 -0.00 -0.01 -0.02 0.03 0.02 0.02 -0.08 28 6 -0.00 -0.00 0.00 -0.00 -0.01 0.01 -0.00 -0.04 0.02 29 6 0.00 -0.00 -0.00 -0.02 0.07 0.04 -0.02 0.04 0.05 30 6 0.00 -0.00 0.00 0.01 0.05 -0.04 0.02 0.00 -0.07 31 6 0.00 0.00 -0.00 0.00 0.00 -0.01 0.00 0.01 -0.01 32 1 0.04 -0.48 -0.16 0.00 -0.01 -0.00 -0.00 0.00 0.00 33 1 0.05 -0.48 -0.31 -0.00 0.01 0.01 0.00 -0.00 0.00 34 1 -0.02 -0.00 -0.01 -0.00 -0.00 0.01 -0.01 0.00 -0.01 35 1 0.01 0.00 0.00 0.01 0.01 -0.01 -0.00 -0.01 -0.00 36 1 0.00 -0.01 -0.04 0.01 -0.01 0.01 -0.01 0.00 0.02 37 1 0.00 0.00 -0.00 -0.15 0.60 0.57 0.00 -0.04 -0.04 38 1 0.00 0.00 -0.00 -0.08 -0.08 0.31 -0.08 0.02 0.35 39 1 0.00 -0.00 -0.00 -0.00 -0.03 0.03 0.11 -0.29 -0.34 40 1 0.00 -0.00 -0.00 -0.06 0.04 0.23 -0.12 -0.04 0.49 41 1 0.00 -0.00 -0.00 -0.01 0.13 0.01 0.13 -0.43 -0.41 42 1 0.08 0.02 0.14 -0.02 -0.00 -0.02 0.00 -0.00 0.00 43 1 -0.22 -0.00 0.18 -0.03 0.02 0.05 0.01 -0.00 -0.01 76 77 78 A A A Frequencies -- 1180.6133 1184.2891 1202.7243 Red. masses -- 1.6317 1.8900 1.7995 Frc consts -- 1.3400 1.5618 1.5337 IR Inten -- 63.2093 16.5273 165.7473 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 0.01 0.01 0.01 0.00 0.00 0.00 0.04 0.03 0.04 3 9 0.00 0.00 0.00 0.00 0.00 0.00 0.05 0.04 0.04 4 8 -0.00 0.06 0.01 -0.00 0.02 0.00 0.00 -0.01 -0.00 5 1 0.04 -0.16 -0.03 0.01 -0.05 -0.01 -0.02 0.11 -0.04 6 7 -0.00 0.02 0.02 0.00 -0.09 -0.01 0.00 0.00 -0.00 7 7 -0.00 -0.04 0.03 0.00 0.00 -0.02 -0.00 0.01 -0.00 8 7 -0.00 0.09 -0.03 0.01 0.00 -0.07 -0.00 -0.02 0.01 9 7 -0.00 0.02 0.02 -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 -0.04 0.05 0.01 0.16 -0.07 0.00 -0.00 -0.00 12 6 0.01 -0.06 -0.03 -0.01 -0.15 0.07 -0.00 0.02 0.00 13 6 0.02 0.02 -0.00 0.00 0.02 0.05 -0.00 -0.01 -0.00 14 6 0.02 -0.10 -0.09 0.01 -0.03 -0.03 0.01 0.02 0.02 15 6 -0.03 0.00 -0.01 -0.01 0.00 -0.00 -0.02 -0.04 -0.02 16 6 0.01 0.00 0.00 0.00 0.00 -0.00 0.01 0.04 0.01 17 6 -0.01 -0.01 -0.01 -0.00 -0.01 -0.01 -0.06 -0.06 -0.07 18 6 -0.01 0.01 -0.00 -0.00 0.00 0.00 0.03 -0.02 0.02 19 6 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.03 0.01 -0.03 20 6 -0.01 -0.01 -0.01 -0.00 -0.00 -0.01 -0.12 -0.09 -0.10 21 6 -0.01 0.06 0.03 -0.00 0.02 0.01 -0.00 -0.00 0.01 22 6 0.00 -0.04 0.01 0.00 -0.01 0.00 -0.00 -0.02 0.01 23 6 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.01 0.00 24 6 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.01 -0.00 25 6 0.00 -0.01 -0.01 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 -0.01 -0.06 0.05 -0.04 0.64 0.14 0.01 -0.04 -0.02 33 1 0.06 -0.28 -0.38 -0.10 0.16 0.59 -0.01 0.04 0.03 34 1 0.13 -0.00 0.20 0.04 -0.00 0.06 0.35 0.03 0.49 35 1 0.03 0.10 0.02 0.02 0.06 0.02 0.25 0.59 0.26 36 1 -0.02 0.03 0.27 -0.01 0.01 0.08 0.05 0.02 -0.20 37 1 0.00 -0.00 -0.01 -0.00 0.00 -0.00 -0.00 -0.01 -0.00 38 1 -0.00 -0.00 0.01 -0.00 -0.00 0.00 -0.01 -0.01 0.05 39 1 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.01 -0.04 -0.03 40 1 -0.00 0.00 0.01 -0.00 0.00 0.00 0.01 0.01 -0.03 41 1 -0.00 0.02 0.01 -0.00 0.01 0.00 -0.00 0.02 0.01 42 1 -0.38 0.06 0.46 -0.17 0.03 0.24 0.06 -0.01 -0.10 43 1 0.27 -0.08 -0.31 0.05 -0.00 -0.00 -0.08 -0.01 0.06 79 80 81 A A A Frequencies -- 1210.7829 1213.3518 1244.4681 Red. masses -- 1.1947 1.3992 2.4471 Frc consts -- 1.0319 1.2137 2.2329 IR Inten -- 3.0989 4.0769 24.1044 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 -0.01 0.01 -0.01 -0.01 -0.01 -0.00 4 8 0.00 -0.00 0.00 0.01 -0.00 -0.00 -0.00 0.02 0.01 5 1 -0.00 0.01 -0.00 -0.02 0.16 -0.06 0.01 -0.02 0.00 6 7 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.01 0.07 -0.05 7 7 -0.00 -0.00 0.00 -0.00 0.01 -0.00 -0.01 0.00 0.06 8 7 -0.00 -0.00 0.00 -0.00 -0.01 0.00 0.01 -0.03 -0.05 9 7 -0.00 -0.01 0.00 0.00 0.00 -0.00 -0.00 -0.01 0.01 10 7 -0.01 0.01 0.03 -0.00 0.00 0.00 0.02 -0.03 -0.07 11 6 -0.00 -0.00 0.00 0.00 0.00 -0.01 0.00 -0.02 -0.01 12 6 0.00 0.00 -0.00 -0.00 0.01 0.00 -0.00 -0.02 -0.00 13 6 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.03 0.03 14 6 0.00 0.00 -0.00 0.02 -0.01 0.02 0.00 -0.06 -0.04 15 6 0.00 -0.00 0.00 -0.07 -0.01 -0.07 0.00 -0.00 0.01 16 6 0.00 0.00 0.00 0.01 0.03 -0.01 0.00 -0.00 0.00 17 6 -0.00 -0.01 -0.00 -0.02 0.02 -0.01 -0.00 -0.01 -0.00 18 6 0.00 -0.00 0.00 -0.04 0.03 -0.04 -0.00 -0.00 -0.00 19 6 -0.00 0.00 -0.00 0.05 0.04 0.05 -0.00 0.01 -0.00 20 6 -0.01 -0.00 -0.01 0.04 -0.08 0.05 0.01 0.02 0.01 21 6 -0.00 -0.00 0.01 -0.00 0.01 0.00 -0.00 0.03 0.02 22 6 -0.00 0.01 0.01 -0.00 -0.01 0.01 -0.01 -0.02 0.03 23 6 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.02 0.05 0.06 24 6 0.01 -0.01 -0.02 0.00 0.00 -0.00 -0.00 0.02 0.01 25 6 -0.00 0.01 -0.00 0.00 -0.00 -0.00 0.02 -0.03 -0.09 26 6 0.01 0.02 -0.04 0.00 0.00 -0.00 0.02 -0.07 -0.05 27 6 -0.01 0.03 0.02 -0.00 0.00 0.00 -0.02 0.01 0.07 28 6 0.02 -0.03 -0.08 0.00 -0.00 -0.00 -0.06 0.08 0.20 29 6 -0.01 -0.02 0.03 -0.00 0.00 0.00 -0.02 0.04 0.06 30 6 0.00 -0.04 0.01 0.00 -0.00 -0.00 0.02 0.01 -0.09 31 6 -0.00 0.00 0.01 -0.00 0.00 0.00 0.01 -0.01 -0.03 32 1 0.00 -0.00 -0.00 0.00 -0.01 -0.01 0.06 -0.47 -0.22 33 1 -0.00 0.00 -0.00 -0.01 0.03 0.04 -0.07 0.25 0.43 34 1 0.01 0.00 0.02 0.40 0.02 0.57 -0.02 -0.00 -0.02 35 1 0.02 0.05 0.02 -0.29 -0.55 -0.23 0.02 0.05 0.01 36 1 0.00 -0.00 0.00 0.00 0.01 -0.02 0.02 0.04 -0.05 37 1 -0.01 0.05 0.07 0.00 -0.01 -0.02 0.08 -0.21 -0.29 38 1 0.09 0.08 -0.40 0.00 0.00 -0.01 0.07 -0.05 -0.26 39 1 -0.14 0.49 0.38 -0.00 0.01 0.01 -0.02 -0.01 0.07 40 1 -0.11 -0.11 0.48 -0.01 -0.00 0.02 -0.01 0.05 0.04 41 1 0.07 -0.30 -0.19 0.00 -0.01 -0.01 0.08 -0.19 -0.25 42 1 -0.00 0.00 -0.00 0.05 -0.01 -0.04 0.02 0.02 0.07 43 1 -0.00 -0.00 0.00 -0.02 0.01 0.03 -0.07 -0.03 0.03 82 83 84 A A A Frequencies -- 1245.8233 1251.4015 1273.9875 Red. masses -- 1.8978 1.8354 4.0755 Frc consts -- 1.7354 1.6935 3.8973 IR Inten -- 29.7036 26.2728 138.4483 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 -0.00 -0.00 -0.00 0.01 0.01 0.00 0.00 -0.00 2 9 -0.00 -0.00 -0.00 0.01 0.00 0.01 -0.07 -0.07 -0.08 3 9 0.00 0.00 0.00 0.00 0.00 0.00 0.05 0.04 0.05 4 8 0.00 -0.02 -0.00 -0.00 -0.01 -0.00 0.01 -0.06 -0.00 5 1 -0.01 0.05 -0.00 0.00 -0.04 -0.00 -0.03 0.07 0.01 6 7 -0.01 -0.08 0.05 0.00 0.03 -0.02 0.00 0.04 -0.00 7 7 0.01 -0.00 -0.07 -0.01 -0.01 0.03 -0.01 -0.04 0.04 8 7 -0.01 0.03 0.06 0.01 0.00 -0.03 0.02 0.06 -0.07 9 7 0.00 -0.01 -0.00 0.00 0.00 -0.02 -0.00 0.01 0.01 10 7 0.02 -0.02 -0.06 0.01 -0.01 -0.03 0.00 -0.00 -0.00 11 6 -0.00 0.03 0.01 0.00 -0.01 -0.00 -0.00 -0.02 0.01 12 6 0.00 0.03 0.00 -0.00 -0.02 -0.01 0.00 -0.06 -0.02 13 6 0.00 -0.04 -0.03 -0.01 0.00 0.01 -0.00 -0.04 0.03 14 6 -0.00 0.05 0.01 0.00 0.02 0.03 0.01 0.17 0.05 15 6 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.08 0.05 -0.08 16 6 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.04 0.05 0.05 17 6 0.00 0.00 0.00 -0.01 -0.01 -0.01 0.12 0.15 0.14 18 6 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.09 0.04 0.09 19 6 0.00 -0.00 0.00 -0.00 0.01 -0.00 0.01 -0.13 0.01 20 6 -0.01 -0.01 -0.01 0.00 -0.01 0.00 -0.17 -0.10 -0.16 21 6 0.00 -0.02 -0.00 -0.00 -0.03 -0.01 0.01 -0.02 -0.02 22 6 -0.00 0.02 0.01 0.01 0.05 -0.04 -0.01 -0.05 0.02 23 6 -0.00 0.01 0.02 0.03 -0.08 -0.10 -0.00 -0.01 0.00 24 6 0.00 0.01 -0.00 0.01 -0.03 -0.04 -0.00 0.01 0.00 25 6 0.00 0.00 -0.02 -0.04 0.07 0.15 0.00 -0.01 -0.01 26 6 0.01 -0.05 -0.04 0.00 -0.02 -0.01 0.00 -0.00 -0.01 27 6 -0.01 0.01 0.04 0.00 0.02 -0.03 -0.00 0.00 0.01 28 6 -0.05 0.06 0.16 -0.02 0.02 0.08 -0.00 0.00 0.01 29 6 -0.01 0.01 0.04 0.01 -0.05 -0.01 -0.00 0.00 0.00 30 6 0.01 0.01 -0.05 -0.01 0.03 0.01 0.00 -0.00 -0.01 31 6 0.01 -0.01 -0.02 0.00 -0.00 -0.01 0.00 -0.00 -0.00 32 1 -0.06 0.56 0.26 0.02 -0.19 -0.08 0.01 -0.15 -0.04 33 1 0.08 -0.28 -0.50 -0.02 0.08 0.16 -0.01 0.01 0.11 34 1 0.00 0.00 0.00 0.04 -0.00 0.05 -0.10 0.07 -0.14 35 1 -0.01 -0.03 -0.01 -0.00 0.01 0.01 -0.05 -0.37 -0.06 36 1 0.01 -0.01 -0.05 -0.07 -0.06 0.26 0.11 0.04 -0.46 37 1 0.01 -0.02 -0.02 -0.14 0.38 0.53 -0.00 0.01 0.02 38 1 0.07 -0.02 -0.28 0.07 0.03 -0.32 0.00 -0.00 -0.01 39 1 -0.00 -0.02 0.02 0.03 -0.05 -0.09 -0.01 0.01 0.02 40 1 0.02 0.04 -0.07 0.08 0.00 -0.32 -0.01 0.00 0.02 41 1 0.07 -0.20 -0.23 0.06 -0.22 -0.18 0.01 -0.01 -0.02 42 1 0.00 -0.03 -0.10 -0.06 0.01 0.07 -0.39 0.03 0.23 43 1 0.03 0.03 0.00 0.06 -0.01 -0.05 0.25 0.01 -0.15 85 86 87 A A A Frequencies -- 1282.5074 1300.2469 1311.9102 Red. masses -- 3.6746 2.9351 1.8010 Frc consts -- 3.5611 2.9236 1.8263 IR Inten -- 80.7125 169.0936 39.2106 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 -0.02 -0.01 0.00 -0.00 -0.00 -0.00 0.01 0.00 2 9 0.02 0.02 0.02 -0.03 -0.03 -0.04 0.02 0.02 0.02 3 9 -0.00 0.00 -0.00 0.01 0.01 0.01 -0.02 -0.02 -0.02 4 8 -0.00 -0.06 -0.00 0.06 0.03 0.01 0.05 -0.04 0.00 5 1 -0.02 0.03 -0.02 -0.08 0.71 0.04 -0.09 0.65 0.05 6 7 -0.00 0.03 0.00 0.00 -0.02 0.00 -0.00 0.02 0.01 7 7 -0.00 -0.03 0.03 0.00 0.02 -0.02 -0.00 -0.02 0.01 8 7 0.02 0.06 -0.06 -0.01 -0.04 0.03 0.01 0.05 -0.06 9 7 0.02 -0.14 -0.07 0.01 -0.08 -0.04 0.00 0.00 -0.00 10 7 -0.00 0.00 0.01 -0.00 0.00 0.00 -0.00 0.00 0.00 11 6 -0.00 -0.02 0.02 0.00 0.01 -0.01 -0.00 -0.02 0.02 12 6 0.00 -0.05 -0.02 -0.00 0.03 0.01 0.00 -0.04 -0.01 13 6 -0.02 -0.04 0.02 0.04 0.02 -0.01 0.01 -0.03 0.04 14 6 -0.01 0.18 0.05 -0.08 -0.20 -0.09 -0.12 0.05 -0.04 15 6 0.03 -0.01 0.03 -0.05 -0.01 -0.05 0.04 0.00 0.04 16 6 -0.02 -0.00 -0.02 0.05 0.02 0.05 -0.01 -0.02 -0.01 17 6 -0.04 -0.04 -0.05 0.06 0.08 0.07 -0.03 -0.05 -0.03 18 6 -0.01 -0.01 -0.02 0.03 -0.01 0.03 -0.03 -0.01 -0.04 19 6 -0.00 0.04 -0.00 -0.00 -0.06 -0.00 0.01 0.03 0.01 20 6 0.02 -0.03 0.03 -0.06 0.04 -0.06 0.06 0.03 0.06 21 6 -0.01 -0.16 0.01 -0.03 0.01 0.10 0.00 0.02 0.04 22 6 0.01 0.29 -0.01 -0.01 0.11 0.03 -0.02 -0.07 0.03 23 6 -0.02 -0.00 0.08 -0.00 -0.06 0.00 0.00 -0.03 -0.02 24 6 0.00 0.11 -0.01 0.02 0.10 -0.06 0.01 0.02 -0.03 25 6 0.01 0.05 -0.07 -0.01 0.09 0.00 -0.01 0.02 0.01 26 6 -0.00 -0.01 0.02 -0.00 -0.01 0.02 -0.00 -0.00 0.00 27 6 0.00 -0.02 0.00 0.01 -0.02 -0.02 0.00 -0.00 -0.01 28 6 0.01 0.01 -0.03 0.00 0.00 -0.02 0.00 -0.00 -0.00 29 6 -0.00 -0.00 0.01 -0.00 -0.03 0.01 0.00 -0.01 0.00 30 6 0.00 -0.03 0.00 -0.00 -0.01 0.02 -0.00 0.00 0.01 31 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 32 1 0.00 -0.08 -0.01 -0.00 0.05 0.01 -0.01 0.02 0.05 33 1 0.00 -0.02 0.04 -0.01 0.01 -0.03 0.00 -0.04 0.00 34 1 0.06 -0.01 0.08 -0.04 0.02 -0.03 -0.05 -0.02 -0.05 35 1 -0.02 0.03 0.01 0.04 0.03 0.06 -0.02 0.07 -0.00 36 1 -0.14 -0.22 0.44 -0.04 -0.02 0.32 0.15 0.10 -0.59 37 1 0.08 -0.30 -0.31 0.01 -0.08 -0.02 -0.01 0.03 0.06 38 1 -0.06 -0.06 0.28 -0.05 -0.05 0.22 -0.01 -0.01 0.04 39 1 -0.01 0.02 0.04 -0.01 0.03 0.02 -0.00 0.02 0.01 40 1 -0.01 -0.00 0.03 0.04 -0.00 -0.14 0.02 0.00 -0.07 41 1 0.02 -0.09 -0.04 0.04 -0.20 -0.12 0.02 -0.07 -0.04 42 1 -0.27 0.01 0.15 0.16 0.01 -0.13 -0.07 -0.00 0.01 43 1 0.26 0.05 -0.15 -0.12 -0.06 0.06 0.24 0.06 -0.09 88 89 90 A A A Frequencies -- 1330.4573 1337.1575 1346.3652 Red. masses -- 1.4721 2.5761 2.4921 Frc consts -- 1.5353 2.7138 2.6616 IR Inten -- 41.1493 5.7774 12.5568 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 -0.03 0.02 0.00 -0.01 0.01 0.00 -0.02 0.01 0.01 5 1 0.06 -0.42 -0.02 0.01 -0.07 -0.01 0.04 -0.29 -0.01 6 7 0.00 0.01 -0.00 0.00 0.16 -0.02 -0.00 -0.06 0.01 7 7 0.00 0.00 -0.01 0.03 -0.03 -0.14 -0.01 0.00 0.05 8 7 -0.00 -0.01 -0.00 0.01 -0.01 -0.11 -0.01 0.01 0.03 9 7 -0.00 -0.02 0.01 0.01 -0.01 -0.04 0.03 -0.06 -0.10 10 7 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 11 6 -0.00 -0.01 0.01 -0.03 -0.16 0.18 0.01 0.05 -0.06 12 6 -0.00 0.01 0.00 -0.00 -0.03 0.00 0.00 0.02 -0.01 13 6 -0.00 0.01 -0.01 0.03 0.00 0.02 0.01 0.00 -0.03 14 6 0.08 0.01 -0.02 0.02 -0.02 0.00 0.07 0.01 -0.07 15 6 0.01 0.02 0.01 -0.00 -0.00 -0.01 0.01 0.02 0.01 16 6 -0.01 -0.01 -0.02 0.00 -0.00 0.00 -0.01 -0.01 -0.02 17 6 -0.01 -0.01 -0.01 0.00 0.01 0.00 -0.00 -0.01 -0.00 18 6 -0.00 0.01 -0.00 0.00 0.00 0.00 -0.00 0.02 0.00 19 6 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.01 0.00 20 6 0.01 -0.00 0.01 -0.00 0.01 -0.00 0.01 -0.00 0.01 21 6 -0.01 0.02 0.03 -0.01 -0.00 0.02 -0.03 0.00 0.10 22 6 -0.02 -0.03 0.05 -0.01 0.02 0.03 -0.04 0.03 0.14 23 6 0.01 -0.04 -0.02 -0.00 0.00 0.00 0.00 -0.03 -0.01 24 6 0.01 0.05 -0.04 0.00 -0.01 -0.01 0.02 0.04 -0.07 25 6 -0.00 0.10 -0.03 -0.01 -0.01 0.02 -0.02 0.05 0.04 26 6 0.00 -0.01 -0.01 -0.00 -0.00 0.02 -0.02 -0.03 0.09 27 6 0.01 -0.03 -0.02 -0.00 0.00 -0.00 0.00 -0.02 -0.01 28 6 0.00 -0.05 0.01 0.00 0.04 -0.02 0.00 0.15 -0.06 29 6 -0.01 -0.01 0.03 0.00 -0.01 -0.01 0.00 -0.05 0.01 30 6 -0.01 0.01 0.03 0.00 -0.01 -0.01 0.01 -0.06 -0.02 31 6 -0.00 0.01 -0.00 -0.00 -0.00 0.00 -0.00 -0.02 0.01 32 1 -0.01 0.04 0.04 -0.09 0.39 0.48 0.03 -0.11 -0.15 33 1 0.00 0.01 0.00 -0.03 0.09 0.19 0.02 -0.04 -0.09 34 1 0.01 -0.01 0.01 0.01 -0.00 0.01 -0.00 -0.01 0.00 35 1 -0.02 -0.05 -0.03 0.00 -0.01 -0.01 -0.01 -0.05 -0.04 36 1 0.08 0.06 -0.30 0.01 0.00 -0.01 0.12 0.07 -0.41 37 1 -0.00 -0.02 0.00 0.00 -0.00 -0.00 0.00 -0.01 0.02 38 1 -0.10 -0.08 0.43 0.04 0.03 -0.18 0.08 0.04 -0.36 39 1 -0.07 0.26 0.20 0.04 -0.13 -0.11 0.10 -0.36 -0.27 40 1 0.09 0.06 -0.38 -0.03 -0.03 0.13 -0.07 -0.11 0.33 41 1 0.08 -0.33 -0.24 -0.03 0.10 0.08 -0.05 0.14 0.14 42 1 -0.02 0.00 0.04 -0.08 0.03 0.03 -0.10 0.02 0.06 43 1 -0.14 0.01 0.10 -0.39 0.03 0.42 -0.12 -0.01 0.07 91 92 93 A A A Frequencies -- 1366.2672 1376.0393 1384.1656 Red. masses -- 2.2083 3.6248 6.0841 Frc consts -- 2.4288 4.0438 6.8679 IR Inten -- 168.9071 11.5005 6.4360 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 0.01 0.01 -0.01 0.01 3 9 0.00 0.00 0.00 -0.01 -0.01 -0.01 -0.02 -0.03 -0.01 4 8 -0.01 0.01 0.00 0.01 -0.01 -0.01 -0.03 0.01 -0.00 5 1 0.02 -0.13 0.01 -0.02 0.10 -0.00 0.03 -0.27 -0.04 6 7 0.01 0.05 -0.05 -0.01 -0.04 0.06 -0.00 0.00 -0.00 7 7 0.01 0.03 -0.07 -0.01 -0.04 0.05 -0.00 0.00 0.01 8 7 0.01 -0.05 0.05 -0.01 0.06 -0.07 0.01 0.02 -0.02 9 7 -0.03 -0.01 0.11 -0.05 0.02 0.18 0.01 -0.03 -0.02 10 7 0.00 0.00 -0.00 0.00 0.00 -0.01 -0.00 -0.00 0.00 11 6 -0.01 -0.05 0.04 0.00 0.04 -0.02 0.00 -0.01 -0.00 12 6 -0.01 -0.01 0.05 0.01 0.00 -0.06 -0.00 -0.01 0.01 13 6 -0.11 0.02 0.06 0.09 -0.02 -0.04 -0.06 -0.01 0.04 14 6 0.02 -0.00 -0.02 -0.03 0.01 0.10 0.05 0.06 -0.04 15 6 -0.01 0.01 -0.00 0.00 -0.05 0.00 0.02 -0.27 0.04 16 6 -0.00 0.00 -0.00 0.02 -0.03 0.02 0.06 -0.10 0.08 17 6 0.01 0.00 0.01 -0.03 0.07 -0.04 -0.13 0.33 -0.14 18 6 0.00 0.00 0.00 -0.01 -0.05 -0.01 0.01 -0.17 0.01 19 6 -0.00 -0.00 -0.00 0.02 -0.01 0.03 0.08 -0.07 0.08 20 6 -0.00 -0.01 0.00 0.00 0.08 -0.01 -0.03 0.34 -0.08 21 6 0.01 0.01 -0.02 0.02 0.01 -0.08 -0.02 -0.02 0.05 22 6 0.02 -0.04 -0.06 0.04 -0.07 -0.14 -0.00 0.02 0.01 23 6 0.01 -0.05 -0.02 0.01 -0.05 -0.03 -0.00 -0.01 0.01 24 6 0.01 0.09 -0.02 -0.00 0.08 0.01 0.01 0.04 -0.03 25 6 0.00 0.08 -0.05 0.01 0.13 -0.09 -0.00 -0.08 0.04 26 6 -0.01 -0.03 0.04 -0.01 -0.04 0.05 0.01 0.02 -0.04 27 6 0.00 -0.05 0.01 0.01 -0.09 -0.00 -0.01 0.06 0.03 28 6 -0.00 0.12 -0.04 -0.00 0.16 -0.05 0.00 -0.08 0.03 29 6 -0.01 -0.03 0.03 -0.01 -0.03 0.07 0.01 0.02 -0.06 30 6 0.01 -0.06 -0.02 0.02 -0.09 -0.04 -0.01 0.05 0.03 31 6 0.00 -0.01 0.00 0.00 -0.02 0.01 -0.00 0.01 -0.00 32 1 -0.03 0.13 0.12 0.02 -0.10 -0.08 -0.00 0.02 0.01 33 1 -0.02 0.02 0.11 0.01 -0.01 -0.09 0.01 -0.04 -0.02 34 1 -0.00 0.00 0.01 0.05 -0.03 0.05 0.29 -0.12 0.35 35 1 -0.00 0.01 0.01 -0.00 -0.01 0.03 0.05 -0.15 0.01 36 1 -0.00 0.00 0.00 -0.03 -0.02 0.13 0.09 0.01 -0.24 37 1 -0.02 0.03 0.09 -0.04 0.07 0.13 0.01 -0.04 -0.02 38 1 -0.00 -0.03 0.01 -0.02 -0.06 0.11 0.02 0.02 -0.07 39 1 0.02 -0.13 -0.05 0.00 -0.07 0.02 0.02 -0.04 -0.06 40 1 -0.04 -0.05 0.17 -0.03 -0.05 0.15 -0.01 0.00 0.03 41 1 -0.01 0.01 0.04 -0.00 -0.02 0.02 -0.01 0.04 0.02 42 1 0.42 -0.09 -0.12 -0.32 0.07 0.06 0.21 -0.06 -0.07 43 1 0.57 0.05 -0.50 -0.53 -0.02 0.49 0.23 0.09 -0.13 94 95 96 A A A Frequencies -- 1396.4494 1398.9283 1431.3202 Red. masses -- 4.9760 2.8659 4.2730 Frc consts -- 5.7172 3.3045 5.1577 IR Inten -- 287.5717 82.8462 66.6290 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 -0.01 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 0.03 0.00 0.03 3 9 0.00 0.00 0.00 -0.01 -0.01 -0.01 0.01 -0.01 0.02 4 8 -0.02 0.02 0.00 0.01 -0.01 -0.00 0.02 0.00 0.00 5 1 0.03 -0.19 0.01 -0.02 0.11 0.01 -0.01 0.14 -0.01 6 7 -0.02 -0.04 0.09 0.02 0.03 -0.10 -0.00 -0.00 0.01 7 7 -0.01 -0.04 0.06 0.01 0.05 -0.07 -0.00 0.00 0.01 8 7 0.03 0.07 -0.15 -0.04 -0.10 0.18 0.01 0.00 -0.02 9 7 -0.04 -0.10 0.15 -0.02 -0.04 0.07 -0.00 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 0.03 -0.00 0.00 -0.02 -0.00 0.00 -0.00 -0.00 12 6 0.01 0.00 -0.06 -0.02 0.02 0.07 -0.00 0.00 0.00 13 6 -0.04 -0.00 0.07 0.10 0.01 -0.13 0.00 0.02 0.02 14 6 0.06 -0.06 -0.01 -0.03 0.04 0.02 -0.06 -0.05 -0.03 15 6 -0.01 0.08 -0.01 0.02 0.03 0.02 0.18 0.11 0.18 16 6 -0.03 0.01 -0.03 -0.01 -0.02 -0.01 -0.12 -0.12 -0.14 17 6 0.04 -0.06 0.04 -0.02 -0.00 -0.02 -0.10 -0.01 -0.10 18 6 0.00 0.04 0.00 -0.00 0.00 -0.01 0.15 0.20 0.17 19 6 -0.02 -0.00 -0.02 0.01 -0.00 0.01 -0.08 -0.14 -0.07 20 6 0.01 -0.07 0.02 0.01 0.01 0.01 -0.08 0.04 -0.09 21 6 -0.02 -0.01 0.05 -0.01 -0.01 0.01 0.00 0.00 0.01 22 6 0.03 0.00 -0.09 0.01 -0.01 -0.04 0.01 0.00 -0.03 23 6 0.00 -0.12 0.00 0.00 -0.06 -0.00 -0.00 0.01 0.00 24 6 0.02 0.28 -0.10 0.01 0.13 -0.04 -0.00 -0.02 0.01 25 6 -0.00 -0.14 0.05 -0.00 -0.06 0.02 0.00 0.00 -0.00 26 6 0.03 0.00 -0.11 0.01 -0.00 -0.05 -0.00 0.00 0.01 27 6 -0.04 0.12 0.11 -0.02 0.05 0.05 0.00 -0.01 -0.01 28 6 -0.00 -0.10 0.04 -0.00 -0.04 0.02 -0.00 0.00 -0.00 29 6 0.04 0.03 -0.16 0.02 0.01 -0.07 -0.00 0.00 0.01 30 6 -0.02 0.07 0.07 -0.01 0.03 0.03 0.00 -0.00 -0.01 31 6 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 32 1 0.01 -0.01 -0.02 0.00 -0.01 -0.00 -0.00 0.01 0.01 33 1 0.03 -0.05 -0.16 -0.03 0.07 0.16 0.00 -0.01 -0.02 34 1 -0.04 0.02 -0.04 -0.01 -0.02 -0.01 0.22 -0.16 0.29 35 1 -0.02 0.02 0.01 -0.03 -0.04 -0.01 -0.09 -0.63 -0.24 36 1 0.03 0.01 -0.10 0.04 0.01 -0.14 -0.02 -0.01 0.09 37 1 -0.02 -0.07 0.09 -0.01 -0.03 0.05 0.00 0.01 -0.00 38 1 0.01 -0.01 -0.06 0.00 -0.01 -0.02 0.00 0.01 -0.00 39 1 0.06 -0.23 -0.17 0.03 -0.11 -0.07 -0.01 0.02 0.02 40 1 -0.07 -0.06 0.30 -0.03 -0.03 0.14 0.00 0.01 -0.02 41 1 -0.02 0.05 0.06 -0.01 0.02 0.03 -0.00 0.01 0.00 42 1 0.38 -0.05 -0.30 -0.64 0.11 0.47 0.02 0.04 -0.19 43 1 -0.15 0.13 0.30 -0.11 -0.21 -0.16 -0.06 -0.13 -0.06 97 98 99 A A A Frequencies -- 1440.2088 1468.2500 1468.4804 Red. masses -- 4.5023 2.1695 1.7038 Frc consts -- 5.5022 2.7556 2.1647 IR Inten -- 16.4042 28.9882 52.7221 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 0.01 0.00 -0.00 5 1 0.00 -0.02 -0.00 0.00 0.01 0.00 -0.00 0.04 -0.00 6 7 0.04 0.07 -0.21 0.00 0.01 -0.02 0.01 0.01 -0.03 7 7 -0.04 0.10 0.18 -0.00 -0.01 0.00 0.00 -0.01 0.00 8 7 0.00 0.15 -0.01 -0.02 0.03 0.03 -0.02 0.05 0.04 9 7 -0.00 -0.00 0.01 -0.01 -0.03 0.04 0.01 0.02 -0.02 10 7 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 11 6 0.04 -0.21 -0.21 0.00 -0.01 -0.01 0.00 -0.00 -0.01 12 6 -0.05 -0.10 0.28 -0.00 -0.02 0.01 -0.00 -0.04 0.01 13 6 0.02 -0.03 -0.00 -0.01 -0.03 -0.08 -0.02 -0.04 -0.09 14 6 0.01 -0.01 0.02 -0.00 -0.00 -0.00 -0.02 -0.00 0.01 15 6 -0.01 -0.00 -0.01 0.00 -0.01 0.00 0.01 -0.02 0.01 16 6 0.00 0.01 0.00 -0.02 0.00 -0.02 -0.02 0.00 -0.02 17 6 0.01 -0.01 0.01 0.02 0.01 0.02 0.01 0.01 0.01 18 6 -0.00 -0.00 -0.00 0.01 0.01 0.01 0.02 0.01 0.02 19 6 -0.00 0.01 -0.00 -0.03 -0.01 -0.03 -0.03 -0.01 -0.03 20 6 0.00 -0.01 0.00 0.01 0.00 0.01 0.00 0.01 0.00 21 6 -0.00 -0.00 -0.00 -0.01 -0.01 0.03 0.01 0.00 -0.02 22 6 0.00 0.00 -0.01 0.01 0.01 -0.04 -0.01 -0.00 0.02 23 6 0.00 -0.00 -0.00 -0.00 -0.02 0.01 0.00 0.02 -0.01 24 6 -0.00 0.00 0.00 0.01 0.07 -0.05 -0.01 -0.05 0.03 25 6 0.00 0.00 -0.00 -0.00 -0.07 0.03 0.00 0.05 -0.02 26 6 0.00 -0.00 -0.00 -0.03 0.05 0.12 0.02 -0.03 -0.08 27 6 -0.00 0.00 0.00 0.03 -0.02 -0.11 -0.02 0.01 0.08 28 6 -0.00 0.00 0.00 -0.00 -0.08 0.03 0.00 0.05 -0.02 29 6 0.00 -0.00 -0.00 -0.03 0.06 0.10 0.02 -0.04 -0.07 30 6 -0.00 -0.00 0.00 0.03 -0.04 -0.12 -0.02 0.03 0.08 31 6 0.00 -0.00 0.00 0.00 0.02 -0.01 -0.00 -0.01 0.00 32 1 -0.01 0.35 0.03 0.01 -0.02 -0.02 0.01 -0.03 -0.02 33 1 0.04 -0.46 -0.22 -0.00 -0.02 0.02 -0.01 -0.02 0.05 34 1 -0.01 0.01 -0.01 0.04 0.00 0.06 0.05 0.00 0.07 35 1 0.00 0.02 0.01 0.02 0.01 0.01 0.02 -0.01 0.00 36 1 -0.01 -0.01 0.02 0.02 -0.00 -0.06 -0.01 -0.00 0.04 37 1 -0.00 0.00 0.00 0.00 -0.03 0.00 0.00 0.02 -0.01 38 1 -0.00 -0.00 0.01 0.06 0.12 -0.27 -0.04 -0.08 0.18 39 1 0.00 -0.00 -0.00 -0.04 0.24 0.07 0.03 -0.16 -0.05 40 1 -0.00 -0.00 0.01 0.04 0.13 -0.22 -0.03 -0.09 0.14 41 1 -0.00 -0.00 0.00 -0.04 0.26 0.09 0.03 -0.18 -0.07 42 1 0.00 0.03 -0.47 0.27 -0.17 0.41 0.34 -0.20 0.45 43 1 -0.25 -0.14 0.13 0.09 0.46 0.30 0.13 0.55 0.33 100 101 102 A A A Frequencies -- 1495.1371 1499.4042 1504.4152 Red. masses -- 4.0724 4.2458 3.6691 Frc consts -- 5.3637 5.6241 4.8927 IR Inten -- 231.7438 465.9352 21.6373 Atom AN X Y Z X Y Z X Y Z 1 16 -0.00 0.00 0.00 -0.00 0.01 0.01 0.00 0.00 -0.00 2 9 0.04 0.04 0.04 -0.01 -0.02 -0.02 -0.00 -0.00 -0.00 3 9 0.01 0.02 0.01 -0.01 -0.01 -0.01 -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 -0.01 0.05 0.00 -0.01 -0.01 0.00 -0.03 -0.00 6 7 0.00 0.00 -0.01 -0.00 -0.00 0.01 0.01 0.03 -0.07 7 7 -0.00 -0.00 0.01 -0.00 0.01 0.00 0.02 -0.11 -0.11 8 7 -0.00 0.01 0.00 0.00 -0.02 -0.01 -0.05 0.26 0.21 9 7 0.02 0.00 -0.06 0.04 0.02 -0.15 0.00 -0.01 -0.01 10 7 0.00 -0.00 -0.01 0.01 -0.01 -0.02 0.00 -0.00 -0.00 11 6 0.00 -0.01 -0.01 0.00 -0.00 -0.00 -0.02 0.11 0.10 12 6 -0.00 -0.01 0.01 -0.00 0.01 0.00 0.02 -0.20 -0.06 13 6 -0.02 -0.01 -0.02 0.00 0.01 0.01 0.01 -0.06 -0.02 14 6 -0.01 -0.04 -0.01 0.00 0.00 -0.00 0.02 -0.02 -0.01 15 6 -0.01 0.12 -0.01 0.01 -0.03 0.01 -0.00 0.01 -0.00 16 6 0.12 -0.04 0.14 -0.05 0.00 -0.06 -0.00 -0.00 -0.00 17 6 -0.15 -0.11 -0.17 0.06 0.06 0.06 0.00 0.01 0.00 18 6 -0.05 0.04 -0.05 0.01 -0.03 0.01 -0.00 -0.01 -0.00 19 6 0.18 -0.02 0.19 -0.07 0.00 -0.07 0.00 0.00 0.00 20 6 -0.13 -0.04 -0.14 0.05 0.01 0.06 0.00 -0.00 0.00 21 6 0.00 0.01 -0.02 -0.00 0.01 0.01 0.01 0.01 -0.02 22 6 -0.01 0.01 0.04 -0.01 0.02 0.04 -0.01 -0.01 0.03 23 6 0.01 -0.07 -0.05 0.04 -0.18 -0.13 0.00 -0.02 -0.01 24 6 -0.03 0.06 0.10 -0.08 0.14 0.30 -0.00 0.03 0.00 25 6 0.00 -0.01 -0.01 0.01 -0.03 -0.03 -0.00 -0.01 0.00 26 6 0.01 0.02 -0.03 0.02 0.04 -0.10 -0.00 0.00 0.00 27 6 0.00 -0.02 -0.00 0.01 -0.07 -0.00 0.00 -0.00 -0.00 28 6 -0.01 -0.00 0.04 -0.03 0.02 0.10 -0.00 -0.01 0.01 29 6 0.00 0.03 -0.01 0.00 0.07 -0.04 -0.00 0.01 -0.00 30 6 0.01 -0.04 -0.03 0.03 -0.11 -0.07 0.00 -0.01 -0.01 31 6 0.00 0.00 -0.00 0.00 0.00 -0.01 0.00 0.00 -0.00 32 1 0.00 0.00 -0.00 -0.00 0.02 0.01 0.02 -0.33 -0.09 33 1 0.00 -0.01 -0.00 0.00 0.00 -0.02 -0.06 -0.00 0.33 34 1 -0.35 -0.03 -0.47 0.15 -0.00 0.20 0.00 -0.00 0.00 35 1 -0.18 -0.23 -0.16 0.07 0.10 0.07 0.00 0.01 0.00 36 1 -0.03 0.00 0.14 0.01 0.01 -0.05 -0.02 0.01 0.05 37 1 -0.04 0.05 0.13 -0.10 0.17 0.38 -0.00 0.00 0.02 38 1 -0.02 0.00 0.08 -0.07 -0.01 0.27 0.00 0.01 -0.01 39 1 -0.03 0.09 0.09 -0.08 0.24 0.25 -0.00 0.02 0.01 40 1 -0.03 0.01 0.10 -0.08 0.02 0.32 -0.00 0.01 0.01 41 1 -0.03 0.10 0.08 -0.08 0.26 0.22 -0.01 0.02 0.01 42 1 0.24 -0.10 0.16 -0.05 0.02 0.00 0.06 0.02 -0.69 43 1 0.07 0.24 0.15 -0.01 -0.04 -0.03 -0.15 -0.22 -0.03 103 104 105 A A A Frequencies -- 1563.6850 1577.0755 1583.5315 Red. masses -- 4.8813 4.1958 8.9243 Frc consts -- 7.0321 6.1485 13.1849 IR Inten -- 103.1980 17.5781 778.0869 Atom AN X Y Z X Y Z X Y Z 1 16 -0.00 -0.00 0.01 -0.00 0.00 0.00 -0.00 -0.00 0.00 2 9 0.00 0.01 0.00 0.00 0.01 0.00 -0.01 -0.02 -0.01 3 9 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.01 0.01 -0.00 4 8 -0.01 0.01 0.01 -0.00 0.01 0.00 0.00 0.00 0.01 5 1 0.01 -0.05 0.00 0.00 -0.03 0.01 0.00 -0.01 0.02 6 7 0.00 -0.01 -0.02 0.00 -0.01 -0.02 0.00 -0.00 -0.01 7 7 0.00 -0.02 -0.02 0.00 -0.01 -0.01 0.00 -0.01 -0.01 8 7 -0.00 0.01 0.01 -0.00 0.00 -0.00 -0.00 0.01 0.00 9 7 -0.01 0.05 0.03 0.01 0.03 -0.04 0.00 0.05 -0.01 10 7 0.01 -0.01 -0.02 -0.01 0.01 0.03 -0.00 0.00 0.01 11 6 -0.00 0.03 0.02 -0.00 0.03 0.02 -0.00 0.01 0.01 12 6 -0.00 -0.01 0.02 -0.01 0.00 0.03 -0.00 0.00 0.02 13 6 0.01 -0.00 -0.01 0.01 -0.00 -0.00 -0.00 -0.00 -0.01 14 6 0.05 -0.00 -0.06 0.02 0.00 -0.03 0.02 -0.05 -0.08 15 6 -0.04 -0.08 -0.04 -0.03 -0.08 -0.03 0.10 0.39 0.10 16 6 0.02 0.06 0.02 0.01 0.05 0.01 -0.05 -0.19 -0.05 17 6 0.01 -0.12 0.02 0.01 -0.10 0.02 -0.03 0.36 -0.05 18 6 0.00 0.09 0.01 0.01 0.08 0.01 -0.07 -0.31 -0.09 19 6 0.02 -0.03 0.02 0.01 -0.03 0.01 0.04 0.10 0.04 20 6 -0.01 0.08 -0.02 -0.00 0.08 -0.01 -0.01 -0.30 0.03 21 6 -0.10 -0.09 0.28 -0.05 -0.04 0.14 -0.08 -0.06 0.22 22 6 0.09 0.08 -0.28 0.04 0.04 -0.14 0.07 0.07 -0.21 23 6 -0.01 0.07 0.04 0.01 -0.06 -0.04 -0.01 0.04 0.03 24 6 0.01 -0.15 -0.02 -0.06 0.04 0.21 -0.02 -0.10 0.08 25 6 -0.03 0.05 0.12 0.06 -0.10 -0.19 0.01 -0.04 -0.03 26 6 0.02 0.05 -0.11 -0.01 -0.05 0.07 0.00 0.00 -0.02 27 6 0.02 -0.11 -0.03 -0.03 0.10 0.07 -0.01 -0.00 0.03 28 6 -0.03 0.07 0.09 0.04 -0.02 -0.16 0.01 0.04 -0.05 29 6 0.02 0.02 -0.08 -0.03 -0.06 0.15 -0.01 -0.03 0.06 30 6 0.01 -0.07 -0.02 -0.02 0.12 0.03 -0.01 0.04 0.01 31 6 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 32 1 0.01 -0.07 -0.02 0.01 -0.06 -0.02 0.00 -0.03 -0.01 33 1 0.00 -0.03 -0.01 0.01 -0.04 -0.03 0.00 -0.02 -0.01 34 1 -0.05 0.07 -0.07 -0.02 0.06 -0.04 0.04 -0.22 0.11 35 1 -0.05 -0.06 -0.06 -0.03 -0.05 -0.06 0.07 0.22 0.23 36 1 0.14 -0.03 -0.43 0.07 -0.01 -0.22 0.07 -0.01 -0.24 37 1 0.02 0.01 -0.06 -0.04 0.09 0.18 -0.00 0.03 0.02 38 1 -0.09 -0.02 0.38 0.08 0.01 -0.36 0.01 -0.00 -0.02 39 1 -0.07 0.20 0.23 0.08 -0.27 -0.23 0.01 -0.07 -0.02 40 1 -0.07 -0.03 0.29 0.10 0.02 -0.40 0.03 -0.01 -0.12 41 1 -0.06 0.17 0.19 0.09 -0.25 -0.28 0.03 -0.08 -0.09 42 1 -0.04 0.01 -0.03 -0.03 0.01 -0.01 0.07 -0.02 0.01 43 1 -0.05 -0.04 0.01 -0.03 -0.02 0.01 -0.04 0.05 0.06 106 107 108 A A A Frequencies -- 1591.0309 1635.7868 1663.9148 Red. masses -- 4.7107 7.2236 8.4430 Frc consts -- 7.0258 11.3883 13.7724 IR Inten -- 80.4970 0.7697 228.3951 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 0.02 0.00 0.02 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 0.01 -0.00 0.00 -0.00 0.00 0.00 -0.03 0.02 6 7 0.04 -0.07 -0.20 -0.00 0.00 0.00 -0.00 0.00 0.00 7 7 0.02 -0.12 -0.10 -0.00 0.00 -0.00 0.00 0.00 -0.00 8 7 0.03 -0.04 -0.15 -0.00 0.00 0.00 -0.00 0.00 0.01 9 7 -0.00 -0.01 0.00 -0.00 0.04 0.00 0.00 0.00 -0.00 10 7 0.00 -0.00 -0.00 -0.00 -0.00 0.01 -0.00 -0.00 0.00 11 6 -0.04 0.24 0.19 0.00 -0.00 -0.00 0.00 -0.00 -0.00 12 6 -0.06 0.10 0.32 0.00 -0.00 -0.00 0.00 -0.00 -0.01 13 6 -0.01 -0.00 0.04 0.00 -0.00 -0.00 0.01 -0.00 0.00 14 6 -0.01 0.01 0.02 0.01 -0.00 -0.01 0.02 0.01 -0.02 15 6 0.00 0.00 0.00 0.00 0.01 0.00 -0.13 -0.01 -0.14 16 6 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.27 -0.05 0.32 17 6 -0.00 0.01 -0.00 0.00 0.01 0.00 -0.21 0.13 -0.25 18 6 0.00 -0.01 0.00 -0.00 -0.01 -0.00 0.17 0.09 0.18 19 6 -0.01 0.00 -0.01 0.00 0.00 0.00 -0.28 0.02 -0.31 20 6 0.00 -0.01 0.00 -0.00 -0.01 -0.00 0.17 -0.17 0.20 21 6 0.01 0.01 -0.04 -0.02 -0.01 0.05 -0.01 -0.00 0.03 22 6 -0.01 -0.01 0.04 0.02 0.01 -0.06 0.01 0.00 -0.02 23 6 -0.00 0.00 0.00 0.00 0.02 -0.01 0.00 -0.01 -0.01 24 6 0.01 0.00 -0.02 -0.01 -0.09 0.05 -0.00 0.01 0.01 25 6 -0.00 0.01 0.01 0.01 0.37 -0.16 0.00 -0.00 -0.01 26 6 -0.00 0.00 0.00 -0.03 -0.19 0.17 -0.00 -0.00 0.01 27 6 0.00 -0.00 -0.00 -0.03 0.27 0.04 0.00 -0.00 -0.00 28 6 -0.00 -0.00 0.01 0.00 -0.34 0.10 -0.00 0.00 0.00 29 6 0.00 0.01 -0.01 0.02 0.16 -0.15 0.00 -0.00 -0.01 30 6 0.00 -0.01 -0.00 0.03 -0.25 -0.02 -0.00 0.00 0.00 31 6 0.00 0.00 -0.00 0.00 0.02 -0.01 0.00 -0.00 -0.00 32 1 0.05 -0.55 -0.17 -0.00 0.00 0.00 -0.00 0.00 0.00 33 1 0.08 -0.37 -0.42 -0.00 0.00 0.00 0.00 0.00 0.01 34 1 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.30 -0.04 -0.38 35 1 0.01 0.00 0.00 -0.00 0.01 0.00 0.04 -0.27 0.04 36 1 -0.02 0.00 0.06 0.02 -0.00 -0.06 0.01 0.01 -0.10 37 1 0.00 -0.01 -0.02 -0.01 0.06 0.04 -0.00 0.01 0.02 38 1 -0.00 -0.00 0.01 0.09 -0.14 -0.33 0.00 0.00 -0.01 39 1 -0.00 0.01 0.01 0.10 -0.16 -0.33 -0.00 0.01 0.00 40 1 -0.01 0.00 0.03 -0.07 0.12 0.24 -0.00 -0.00 0.01 41 1 -0.01 0.01 0.02 -0.07 0.07 0.26 0.00 -0.00 -0.00 42 1 0.01 -0.01 0.06 -0.00 0.00 -0.00 -0.05 0.02 -0.01 43 1 -0.03 0.06 0.11 -0.00 -0.00 0.00 0.00 -0.02 -0.01 109 110 111 A A A Frequencies -- 1689.1826 2376.8295 3119.9357 Red. masses -- 6.1713 12.6779 1.0658 Frc consts -- 10.3749 42.1981 6.1122 IR Inten -- 30.3690 126.4568 6.7196 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 0.01 -0.01 -0.02 0.15 -0.20 -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 -0.01 -0.00 -0.01 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 0.01 0.00 0.01 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 20 6 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 6 -0.00 -0.00 0.01 0.00 0.00 -0.00 -0.00 0.00 -0.00 22 6 0.01 -0.00 -0.02 -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 0.06 -0.06 -0.20 0.00 -0.00 -0.00 -0.00 0.00 -0.00 26 6 -0.08 0.02 0.31 -0.00 0.00 0.01 -0.00 -0.00 0.00 27 6 0.07 -0.17 -0.24 0.00 -0.01 -0.01 0.00 -0.00 0.00 28 6 -0.05 0.06 0.17 0.03 -0.04 -0.11 -0.00 0.00 0.00 29 6 0.08 -0.02 -0.30 0.00 -0.00 -0.01 -0.00 0.00 0.00 30 6 -0.08 0.17 0.25 -0.00 0.00 0.01 0.00 -0.00 0.00 31 6 0.00 -0.00 -0.01 -0.21 0.28 0.73 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 0.01 -0.00 0.01 -0.00 -0.00 -0.00 0.00 0.00 -0.00 35 1 0.00 0.01 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 36 1 0.01 -0.00 -0.02 -0.00 0.00 0.00 -0.00 -0.00 -0.00 37 1 -0.00 0.01 0.02 0.00 -0.00 -0.00 -0.00 -0.00 0.00 38 1 0.07 0.13 -0.35 -0.00 0.00 0.00 -0.00 0.00 -0.00 39 1 -0.06 0.32 0.13 0.00 0.01 -0.00 0.00 0.00 -0.00 40 1 -0.07 -0.15 0.32 0.00 -0.01 0.00 0.00 -0.00 -0.00 41 1 0.06 -0.33 -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 0.09 0.39 0.05 43 1 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.49 -0.53 0.56 112 113 114 A A A Frequencies -- 3186.3283 3217.3161 3231.5757 Red. masses -- 1.0891 1.1021 1.0888 Frc consts -- 6.5148 6.7214 6.6991 IR Inten -- 94.2333 1.2178 5.9046 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 -0.06 0.04 -0.05 -0.00 0.00 -0.00 0.00 -0.00 0.00 19 6 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 20 6 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 21 6 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 22 6 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 23 6 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 24 6 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 25 6 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 26 6 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.01 -0.07 -0.01 27 6 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.03 -0.03 28 6 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 29 6 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.01 -0.00 30 6 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 31 6 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 32 1 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 33 1 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 34 1 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 35 1 0.67 -0.47 0.57 0.00 -0.00 0.00 -0.00 0.00 -0.00 36 1 0.00 -0.01 -0.00 -0.00 -0.03 -0.00 0.00 0.00 0.00 37 1 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.01 -0.04 0.03 38 1 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.11 0.86 0.11 39 1 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.06 -0.30 0.36 40 1 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.01 0.06 0.01 41 1 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.02 0.02 42 1 -0.00 -0.00 -0.00 0.22 0.88 0.12 -0.00 -0.00 -0.00 43 1 0.00 -0.00 0.00 -0.21 0.22 -0.24 -0.00 0.00 -0.00 115 116 117 A A A Frequencies -- 3240.6655 3248.8008 3251.5208 Red. masses -- 1.0900 1.0962 1.0901 Frc consts -- 6.7441 6.8172 6.7905 IR Inten -- 0.9528 4.9705 13.9741 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 -0.06 -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 0.06 0.01 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 -0.01 0.04 0.01 0.00 -0.00 -0.00 27 6 -0.00 -0.00 0.00 0.01 0.05 -0.06 -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 0.01 -0.07 -0.01 -0.00 0.00 0.00 0.00 -0.00 -0.00 30 6 0.01 0.03 -0.03 0.00 0.00 -0.01 -0.00 -0.00 0.00 31 6 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 32 1 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 33 1 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 34 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.72 0.02 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 -0.01 -0.00 -0.01 -0.68 -0.08 37 1 0.00 0.00 -0.00 0.01 0.03 -0.02 0.00 0.01 -0.00 38 1 0.01 -0.06 -0.01 0.06 -0.46 -0.06 -0.00 0.00 0.00 39 1 0.00 0.02 -0.02 -0.12 -0.55 0.67 0.00 0.00 -0.01 40 1 -0.10 0.85 0.12 0.01 -0.05 -0.01 -0.00 0.00 0.00 41 1 -0.07 -0.32 0.38 -0.01 -0.05 0.06 0.00 0.00 -0.01 42 1 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.02 -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 -- 3251.7571 3255.3118 3293.0117 Red. masses -- 1.0898 1.0958 1.0974 Frc consts -- 6.7894 6.8417 7.0116 IR Inten -- 2.3828 1.8856 3.4821 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 -0.06 -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 -0.06 -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 0.01 -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 -0.01 0.04 0.01 -0.00 0.00 0.00 30 6 0.00 0.00 -0.00 0.01 0.05 -0.06 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 -0.43 0.87 33 1 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.01 -0.10 0.06 34 1 0.00 0.69 0.02 -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 0.71 0.08 -0.00 -0.01 -0.00 -0.00 -0.00 -0.00 37 1 -0.00 -0.01 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 38 1 0.00 -0.00 -0.00 -0.01 0.04 0.01 0.00 -0.00 -0.00 39 1 -0.00 -0.00 0.00 0.01 0.05 -0.06 0.00 0.00 -0.00 40 1 0.00 -0.00 -0.00 0.06 -0.48 -0.07 0.00 -0.00 -0.00 41 1 -0.00 -0.00 0.00 -0.12 -0.54 0.66 -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 -- 3296.1108 3308.3987 3835.6074 Red. masses -- 1.0940 1.1002 1.0662 Frc consts -- 7.0029 7.0949 9.2418 IR Inten -- 18.9466 1.0206 39.4635 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 0.04 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 0.05 0.00 0.00 0.00 13 6 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 14 6 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 15 6 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 16 6 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 17 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 18 6 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 19 6 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 20 6 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 21 6 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 22 6 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 23 6 -0.01 -0.07 0.05 0.00 0.00 -0.00 0.00 0.00 -0.00 24 6 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 25 6 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 26 6 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 27 6 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 28 6 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 29 6 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 30 6 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 31 6 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 32 1 -0.00 -0.00 0.00 -0.02 -0.05 0.10 -0.00 0.00 -0.00 33 1 0.00 0.00 -0.00 0.08 0.84 -0.51 -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 0.01 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 37 1 0.16 0.81 -0.56 -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 -- 5680.47267******************** X -0.21129 -0.67098 0.71073 Y 0.01693 0.72453 0.68904 Z 0.97728 -0.15762 0.14173 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.01525 0.00280 0.00266 Rotational constants (GHZ): 0.31771 0.05843 0.05537 Zero-point vibrational energy 803624.3 (Joules/Mol) 192.07081 (Kcal/Mol) Warning -- explicit consideration of 41 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 20.06 23.74 39.69 43.97 60.26 (Kelvin) 64.59 82.85 90.69 124.48 149.64 185.48 199.95 222.98 235.91 251.07 275.93 317.19 345.51 396.45 411.40 422.59 450.26 494.15 513.63 535.39 567.15 576.89 585.70 642.00 646.15 664.41 686.83 695.43 775.74 782.98 803.42 819.38 820.58 834.30 851.17 865.36 921.42 948.03 964.82 968.03 973.56 1001.86 1007.61 1067.44 1082.52 1125.21 1136.46 1139.49 1178.84 1217.60 1222.72 1229.20 1244.21 1259.72 1266.10 1291.76 1306.78 1311.12 1349.54 1365.79 1409.07 1409.67 1446.21 1448.68 1489.92 1495.39 1515.55 1520.87 1586.14 1654.04 1698.64 1703.93 1730.45 1742.05 1745.74 1790.51 1792.46 1800.49 1832.98 1845.24 1870.77 1887.55 1914.23 1923.87 1937.12 1965.75 1979.81 1991.51 2009.18 2012.75 2059.35 2072.14 2112.48 2112.82 2151.17 2157.31 2164.52 2249.79 2269.06 2278.35 2289.14 2353.53 2394.00 2430.36 3419.73 4488.89 4584.42 4629.00 4649.52 4662.59 4674.30 4678.21 4678.55 4683.67 4737.91 4742.37 4760.05 5518.58 Zero-point correction= 0.306084 (Hartree/Particle) Thermal correction to Energy= 0.331129 Thermal correction to Enthalpy= 0.332073 Thermal correction to Gibbs Free Energy= 0.246793 Sum of electronic and zero-point Energies= -1752.782239 Sum of electronic and thermal Energies= -1752.757194 Sum of electronic and thermal Enthalpies= -1752.756250 Sum of electronic and thermal Free Energies= -1752.841530 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 207.787 95.325 179.486 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 44.003 Rotational 0.889 2.981 36.990 Vibrational 206.009 89.363 98.493 Vibration 1 0.593 1.986 7.351 Vibration 2 0.593 1.986 7.016 Vibration 3 0.593 1.984 5.996 Vibration 4 0.594 1.984 5.792 Vibration 5 0.595 1.980 5.168 Vibration 6 0.595 1.979 5.030 Vibration 7 0.596 1.974 4.538 Vibration 8 0.597 1.972 4.360 Vibration 9 0.601 1.959 3.737 Vibration 10 0.605 1.946 3.378 Vibration 11 0.611 1.924 2.962 Vibration 12 0.615 1.914 2.818 Vibration 13 0.620 1.897 2.610 Vibration 14 0.623 1.887 2.504 Vibration 15 0.627 1.874 2.386 Vibration 16 0.634 1.851 2.211 Vibration 17 0.647 1.810 1.955 Vibration 18 0.657 1.779 1.802 Vibration 19 0.677 1.719 1.561 Vibration 20 0.684 1.700 1.498 Vibration 21 0.689 1.685 1.452 Vibration 22 0.701 1.649 1.347 Vibration 23 0.722 1.589 1.196 Vibration 24 0.732 1.561 1.135 Vibration 25 0.744 1.529 1.071 Vibration 26 0.761 1.483 0.984 Vibration 27 0.767 1.468 0.959 Vibration 28 0.772 1.455 0.937 Vibration 29 0.805 1.369 0.807 Vibration 30 0.808 1.363 0.799 Vibration 31 0.820 1.335 0.761 Vibration 32 0.834 1.300 0.717 Vibration 33 0.840 1.287 0.701 Vibration 34 0.894 1.163 0.567 Vibration 35 0.899 1.152 0.556 Vibration 36 0.914 1.121 0.527 Vibration 37 0.926 1.097 0.505 Vibration 38 0.926 1.095 0.504 Vibration 39 0.937 1.075 0.486 Vibration 40 0.949 1.050 0.464 Vibration 41 0.960 1.029 0.447 Q Log10(Q) Ln(Q) Total Bot 0.304086-113 -113.517003 -261.382559 Total V=0 0.187020D+28 27.271887 62.795841 Vib (Bot) 0.330750-129 -129.480499 -298.139868 Vib (Bot) 1 0.148622D+02 1.172082 2.698818 Vib (Bot) 2 0.125560D+02 1.098852 2.530200 Vib (Bot) 3 0.750671D+01 0.875449 2.015797 Vib (Bot) 4 0.677394D+01 0.830841 1.913083 Vib (Bot) 5 0.493925D+01 0.693661 1.597214 Vib (Bot) 6 0.460681D+01 0.663400 1.527536 Vib (Bot) 7 0.358731D+01 0.554769 1.277402 Vib (Bot) 8 0.327476D+01 0.515179 1.186244 Vib (Bot) 9 0.237782D+01 0.376179 0.866185 Vib (Bot) 10 0.197170D+01 0.294842 0.678898 Vib (Bot) 11 0.158186D+01 0.199168 0.458600 Vib (Bot) 12 0.146351D+01 0.165397 0.380841 Vib (Bot) 13 0.130643D+01 0.116086 0.267297 Vib (Bot) 14 0.123148D+01 0.090426 0.208214 Vib (Bot) 15 0.115313D+01 0.061879 0.142481 Vib (Bot) 16 0.104291D+01 0.018245 0.042010 Vib (Bot) 17 0.897061D+00 -0.047178 -0.108632 Vib (Bot) 18 0.816457D+00 -0.088067 -0.202781 Vib (Bot) 19 0.699384D+00 -0.155285 -0.357556 Vib (Bot) 20 0.670263D+00 -0.173755 -0.400085 Vib (Bot) 21 0.649763D+00 -0.187245 -0.431148 Vib (Bot) 22 0.603201D+00 -0.219538 -0.505505 Vib (Bot) 23 0.539456D+00 -0.268044 -0.617194 Vib (Bot) 24 0.514455D+00 -0.288652 -0.664647 Vib (Bot) 25 0.488546D+00 -0.311094 -0.716321 Vib (Bot) 26 0.454074D+00 -0.342874 -0.789496 Vib (Bot) 27 0.444209D+00 -0.352413 -0.811461 Vib (Bot) 28 0.435558D+00 -0.360954 -0.831128 Vib (Bot) 29 0.385495D+00 -0.413981 -0.953228 Vib (Bot) 30 0.382131D+00 -0.417787 -0.961990 Vib (Bot) 31 0.367780D+00 -0.434412 -1.000270 Vib (Bot) 32 0.351135D+00 -0.454526 -1.046584 Vib (Bot) 33 0.345024D+00 -0.462150 -1.064140 Vib (Bot) 34 0.294084D+00 -0.531529 -1.223891 Vib (Bot) 35 0.289977D+00 -0.537637 -1.237955 Vib (Bot) 36 0.278763D+00 -0.554765 -1.277393 Vib (Bot) 37 0.270383D+00 -0.568020 -1.307915 Vib (Bot) 38 0.269761D+00 -0.569021 -1.310218 Vib (Bot) 39 0.262824D+00 -0.580335 -1.336272 Vib (Bot) 40 0.254581D+00 -0.594173 -1.368135 Vib (Bot) 41 0.247893D+00 -0.605736 -1.394759 Vib (V=0) 0.203419D+12 11.308391 26.038532 Vib (V=0) 1 0.153706D+02 1.186690 2.732454 Vib (V=0) 2 0.130660D+02 1.116142 2.570011 Vib (V=0) 3 0.802334D+01 0.904355 2.082355 Vib (V=0) 4 0.729237D+01 0.862869 1.986828 Vib (V=0) 5 0.546450D+01 0.737550 1.698272 Vib (V=0) 6 0.513387D+01 0.710444 1.635859 Vib (V=0) 7 0.412199D+01 0.615107 1.416335 Vib (V=0) 8 0.381271D+01 0.581233 1.338340 Vib (V=0) 9 0.292982D+01 0.466841 1.074942 Vib (V=0) 10 0.253411D+01 0.403826 0.929844 Vib (V=0) 11 0.215900D+01 0.334252 0.769644 Vib (V=0) 12 0.204657D+01 0.311026 0.716164 Vib (V=0) 13 0.189884D+01 0.278489 0.641244 Vib (V=0) 14 0.182911D+01 0.262240 0.603830 Vib (V=0) 15 0.175687D+01 0.244738 0.563531 Vib (V=0) 16 0.165657D+01 0.219209 0.504748 Vib (V=0) 17 0.152699D+01 0.183838 0.423302 Vib (V=0) 18 0.145739D+01 0.163577 0.376650 Vib (V=0) 19 0.135973D+01 0.133453 0.307287 Vib (V=0) 20 0.133621D+01 0.125876 0.289840 Vib (V=0) 21 0.131987D+01 0.120532 0.277536 Vib (V=0) 22 0.128349D+01 0.108391 0.249580 Vib (V=0) 23 0.123554D+01 0.091855 0.211505 Vib (V=0) 24 0.121740D+01 0.085434 0.196718 Vib (V=0) 25 0.119905D+01 0.078839 0.181534 Vib (V=0) 26 0.117541D+01 0.070191 0.161620 Vib (V=0) 27 0.116882D+01 0.067748 0.155995 Vib (V=0) 28 0.116311D+01 0.065620 0.151095 Vib (V=0) 29 0.113135D+01 0.053598 0.123414 Vib (V=0) 30 0.112930D+01 0.052811 0.121602 Vib (V=0) 31 0.112069D+01 0.049487 0.113949 Vib (V=0) 32 0.111098D+01 0.045706 0.105242 Vib (V=0) 33 0.110749D+01 0.044339 0.102095 Vib (V=0) 34 0.108007D+01 0.033453 0.077029 Vib (V=0) 35 0.107800D+01 0.032620 0.075109 Vib (V=0) 36 0.107246D+01 0.030381 0.069954 Vib (V=0) 37 0.106843D+01 0.028744 0.066186 Vib (V=0) 38 0.106813D+01 0.028624 0.065909 Vib (V=0) 39 0.106487D+01 0.027296 0.062851 Vib (V=0) 40 0.106108D+01 0.025748 0.059288 Vib (V=0) 41 0.105808D+01 0.024518 0.056454 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.339627D+09 8.531002 19.643358 Rotational 0.270704D+08 7.432494 17.113951 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000446 0.000000014 -0.000000026 2 9 -0.000000708 -0.000000405 0.000000355 3 9 -0.000000700 0.000000055 -0.000000184 4 8 -0.000000014 0.000000043 -0.000000070 5 1 0.000000010 -0.000000063 0.000000076 6 7 -0.000000521 0.000000356 -0.000000369 7 7 -0.000000679 0.000000358 -0.000000386 8 7 -0.000000420 0.000000319 -0.000000362 9 7 0.000000233 0.000000021 0.000000027 10 7 0.000000999 -0.000000217 0.000000322 11 6 -0.000000731 0.000000378 -0.000000401 12 6 -0.000000314 0.000000329 -0.000000352 13 6 -0.000000277 0.000000297 -0.000000317 14 6 -0.000000198 0.000000073 -0.000000094 15 6 -0.000000468 0.000000047 -0.000000016 16 6 -0.000000498 -0.000000176 0.000000111 17 6 -0.000000702 -0.000000318 0.000000227 18 6 -0.000000865 -0.000000241 0.000000242 19 6 -0.000000831 -0.000000352 0.000000152 20 6 -0.000000672 0.000000050 -0.000000024 21 6 -0.000000084 0.000000070 -0.000000086 22 6 0.000000166 0.000000001 -0.000000019 23 6 0.000000627 -0.000000027 0.000000108 24 6 0.000000483 -0.000000076 0.000000123 25 6 0.000000609 -0.000000075 0.000000124 26 6 0.000000872 -0.000000094 0.000000205 27 6 0.000000975 -0.000000048 0.000000225 28 6 0.000000807 -0.000000141 0.000000240 29 6 0.000000526 -0.000000195 0.000000245 30 6 0.000000426 -0.000000077 0.000000170 31 6 0.000000964 -0.000000252 0.000000108 32 1 -0.000000929 0.000000379 -0.000000434 33 1 -0.000000112 0.000000343 -0.000000334 34 1 -0.000000323 -0.000000186 0.000000147 35 1 -0.000001063 -0.000000417 0.000000313 36 1 -0.000000231 0.000000071 -0.000000071 37 1 0.000000836 -0.000000078 0.000000134 38 1 0.000001017 -0.000000098 0.000000146 39 1 0.000001198 -0.000000143 0.000000213 40 1 0.000000418 -0.000000180 0.000000172 41 1 0.000000235 -0.000000090 0.000000095 42 1 -0.000000411 0.000000347 -0.000000355 43 1 -0.000000099 0.000000394 -0.000000379 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001198 RMS 0.000000412 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000000148 RMS 0.000000021 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 --- 0.00073 0.00292 0.00328 0.00495 0.00604 Eigenvalues --- 0.00798 0.01100 0.01281 0.01486 0.01576 Eigenvalues --- 0.01582 0.01631 0.01756 0.01839 0.01858 Eigenvalues --- 0.01968 0.02001 0.02295 0.02345 0.02350 Eigenvalues --- 0.02442 0.02565 0.02625 0.02673 0.02732 Eigenvalues --- 0.02743 0.02865 0.03072 0.03284 0.03512 Eigenvalues --- 0.03785 0.04240 0.04289 0.04697 0.05130 Eigenvalues --- 0.05531 0.05896 0.06439 0.06442 0.07011 Eigenvalues --- 0.07379 0.07867 0.08287 0.09769 0.10610 Eigenvalues --- 0.10766 0.11050 0.11306 0.11313 0.11659 Eigenvalues --- 0.11796 0.11919 0.11951 0.12432 0.12739 Eigenvalues --- 0.14180 0.14819 0.15535 0.15593 0.16192 Eigenvalues --- 0.17752 0.17768 0.18176 0.18309 0.19063 Eigenvalues --- 0.19421 0.19649 0.19998 0.20520 0.21300 Eigenvalues --- 0.22734 0.23548 0.23632 0.24615 0.25977 Eigenvalues --- 0.27104 0.27547 0.28172 0.28514 0.29866 Eigenvalues --- 0.31168 0.31911 0.33520 0.34701 0.34876 Eigenvalues --- 0.35510 0.35722 0.36237 0.36375 0.36916 Eigenvalues --- 0.36970 0.37010 0.37223 0.37545 0.37557 Eigenvalues --- 0.37962 0.38074 0.38109 0.38405 0.38623 Eigenvalues --- 0.40105 0.40774 0.41241 0.42374 0.43568 Eigenvalues --- 0.43704 0.43721 0.44537 0.45271 0.47605 Eigenvalues --- 0.47798 0.48036 0.48599 0.49836 0.50994 Eigenvalues --- 0.52190 0.53015 0.53177 0.53975 0.54752 Eigenvalues --- 0.56454 0.63272 1.27209 Angle between quadratic step and forces= 82.41 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00000295 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 3.34963 0.00000 0.00000 -0.00000 -0.00000 3.34963 R2 3.19905 0.00000 0.00000 0.00000 0.00000 3.19905 R3 2.53523 -0.00000 0.00000 -0.00000 -0.00000 2.53523 R4 2.57473 -0.00000 0.00000 -0.00000 -0.00000 2.57473 R5 1.82570 -0.00000 0.00000 -0.00000 -0.00000 1.82570 R6 2.66165 0.00000 0.00000 -0.00000 -0.00000 2.66165 R7 2.56728 0.00000 0.00000 0.00000 0.00000 2.56728 R8 2.49074 -0.00000 0.00000 -0.00000 -0.00000 2.49074 R9 2.55151 0.00000 0.00000 0.00000 0.00000 2.55151 R10 2.49369 -0.00000 0.00000 -0.00000 -0.00000 2.49369 R11 2.54650 -0.00000 0.00000 -0.00000 -0.00000 2.54650 R12 2.71952 -0.00000 0.00000 -0.00000 -0.00000 2.71952 R13 2.52869 0.00000 0.00000 0.00000 0.00000 2.52869 R14 2.53698 0.00000 0.00000 0.00000 0.00000 2.53698 R15 2.19544 0.00000 0.00000 0.00000 0.00000 2.19544 R16 2.04366 0.00000 0.00000 0.00000 0.00000 2.04366 R17 2.04156 -0.00000 0.00000 -0.00000 -0.00000 2.04156 R18 2.92169 -0.00000 0.00000 -0.00000 -0.00000 2.92169 R19 2.05654 0.00000 0.00000 0.00000 0.00000 2.05654 R20 2.06608 0.00000 0.00000 0.00000 0.00000 2.06608 R21 2.96324 0.00000 0.00000 0.00000 0.00000 2.96324 R22 2.78663 0.00000 0.00000 -0.00000 -0.00000 2.78663 R23 2.64204 0.00000 0.00000 0.00000 0.00000 2.64204 R24 2.63674 -0.00000 0.00000 -0.00000 -0.00000 2.63674 R25 2.62110 -0.00000 0.00000 -0.00000 -0.00000 2.62110 R26 2.04756 0.00000 0.00000 0.00000 0.00000 2.04756 R27 2.64241 -0.00000 0.00000 0.00000 0.00000 2.64241 R28 2.59762 -0.00000 0.00000 -0.00000 -0.00000 2.59762 R29 2.05770 0.00000 0.00000 0.00000 0.00000 2.05770 R30 2.57805 -0.00000 0.00000 -0.00000 -0.00000 2.57805 R31 2.61849 0.00000 0.00000 0.00000 0.00000 2.61849 R32 2.05040 0.00000 0.00000 0.00000 0.00000 2.05040 R33 2.63972 0.00000 0.00000 -0.00000 -0.00000 2.63972 R34 2.04346 0.00000 0.00000 0.00000 0.00000 2.04346 R35 2.78015 0.00000 0.00000 0.00000 0.00000 2.78015 R36 2.64716 0.00000 0.00000 0.00000 0.00000 2.64716 R37 2.64797 0.00000 0.00000 0.00000 0.00000 2.64797 R38 2.61788 -0.00000 0.00000 -0.00000 -0.00000 2.61788 R39 2.05026 0.00000 0.00000 0.00000 0.00000 2.05026 R40 2.64718 -0.00000 0.00000 -0.00000 -0.00000 2.64718 R41 2.04947 -0.00000 0.00000 -0.00000 -0.00000 2.04947 R42 2.64765 -0.00000 0.00000 -0.00000 -0.00000 2.64765 R43 2.70205 -0.00000 0.00000 -0.00000 -0.00000 2.70205 R44 2.61718 -0.00000 0.00000 -0.00000 -0.00000 2.61718 R45 2.04972 -0.00000 0.00000 -0.00000 -0.00000 2.04972 R46 2.04894 0.00000 0.00000 0.00000 0.00000 2.04894 A1 1.55433 0.00000 0.00000 0.00000 0.00000 1.55433 A2 1.89892 -0.00000 0.00000 -0.00000 -0.00000 1.89892 A3 1.78666 0.00000 0.00000 0.00000 0.00000 1.78666 A4 1.78443 -0.00000 0.00000 -0.00000 -0.00000 1.78443 A5 1.91566 0.00000 0.00000 0.00000 0.00000 1.91566 A6 2.10921 -0.00000 0.00000 -0.00000 -0.00000 2.10921 A7 2.25738 -0.00000 0.00000 -0.00000 -0.00000 2.25738 A8 1.95915 0.00000 0.00000 0.00000 0.00000 1.95915 A9 2.01219 -0.00000 0.00000 -0.00000 -0.00000 2.01219 A10 2.15049 0.00000 0.00000 -0.00000 -0.00000 2.15049 A11 2.12049 -0.00000 0.00000 0.00000 0.00000 2.12049 A12 1.92582 -0.00000 0.00000 -0.00000 -0.00000 1.92582 A13 2.21596 0.00000 0.00000 0.00000 0.00000 2.21596 A14 2.14141 0.00000 0.00000 0.00000 0.00000 2.14141 A15 1.95987 -0.00000 0.00000 0.00000 0.00000 1.95987 A16 1.87668 0.00000 0.00000 0.00000 0.00000 1.87668 A17 1.91114 0.00000 0.00000 0.00000 0.00000 1.91114 A18 1.91981 -0.00000 0.00000 -0.00000 -0.00000 1.91981 A19 1.88204 -0.00000 0.00000 -0.00000 -0.00000 1.88204 A20 1.91428 -0.00000 0.00000 -0.00000 -0.00000 1.91428 A21 1.83799 0.00000 0.00000 -0.00000 -0.00000 1.83799 A22 1.94782 0.00000 0.00000 -0.00000 -0.00000 1.94782 A23 1.95707 -0.00000 0.00000 0.00000 0.00000 1.95707 A24 1.92966 -0.00000 0.00000 -0.00000 -0.00000 1.92966 A25 1.95192 0.00000 0.00000 0.00000 0.00000 1.95192 A26 1.84173 0.00000 0.00000 -0.00000 -0.00000 1.84173 A27 2.09250 -0.00000 0.00000 -0.00000 -0.00000 2.09250 A28 2.11946 -0.00000 0.00000 -0.00000 -0.00000 2.11946 A29 2.06944 0.00000 0.00000 0.00000 0.00000 2.06944 A30 2.08147 -0.00000 0.00000 0.00000 0.00000 2.08147 A31 2.13346 0.00000 0.00000 -0.00000 -0.00000 2.13346 A32 2.06592 0.00000 0.00000 0.00000 0.00000 2.06592 A33 2.06818 0.00000 0.00000 0.00000 0.00000 2.06818 A34 2.09065 0.00000 0.00000 0.00000 0.00000 2.09065 A35 2.12237 -0.00000 0.00000 -0.00000 -0.00000 2.12237 A36 2.05277 -0.00000 0.00000 -0.00000 -0.00000 2.05277 A37 2.07501 0.00000 0.00000 0.00000 0.00000 2.07501 A38 2.15285 0.00000 0.00000 0.00000 0.00000 2.15285 A39 2.12601 0.00000 0.00000 0.00000 0.00000 2.12601 A40 2.06513 0.00000 0.00000 0.00000 0.00000 2.06513 A41 2.10840 0.00000 0.00000 0.00000 0.00000 2.10840 A42 2.10871 -0.00000 0.00000 -0.00000 -0.00000 2.10871 A43 2.23091 -0.00000 0.00000 0.00000 0.00000 2.23091 A44 2.04375 0.00000 0.00000 0.00000 0.00000 2.04375 A45 2.00842 0.00000 0.00000 -0.00000 -0.00000 2.00842 A46 1.96570 -0.00000 0.00000 -0.00000 -0.00000 1.96570 A47 2.18988 -0.00000 0.00000 -0.00000 -0.00000 2.18988 A48 2.12643 0.00000 0.00000 0.00000 0.00000 2.12643 A49 1.94550 -0.00000 0.00000 -0.00000 -0.00000 1.94550 A50 2.10110 0.00000 0.00000 -0.00000 -0.00000 2.10110 A51 2.23655 0.00000 0.00000 0.00000 0.00000 2.23655 A52 2.00004 -0.00000 0.00000 -0.00000 -0.00000 2.00004 A53 2.09296 -0.00000 0.00000 -0.00000 -0.00000 2.09296 A54 2.19012 0.00000 0.00000 0.00000 0.00000 2.19012 A55 2.12416 0.00000 0.00000 0.00000 0.00000 2.12416 A56 2.08058 0.00000 0.00000 0.00000 0.00000 2.08058 A57 2.07845 -0.00000 0.00000 -0.00000 -0.00000 2.07845 A58 2.10644 -0.00000 0.00000 -0.00000 -0.00000 2.10644 A59 2.10604 0.00000 0.00000 -0.00000 -0.00000 2.10604 A60 2.07068 0.00000 0.00000 0.00000 0.00000 2.07068 A61 2.09037 0.00000 0.00000 0.00000 0.00000 2.09037 A62 2.10123 -0.00000 0.00000 -0.00000 -0.00000 2.10123 A63 2.09158 0.00000 0.00000 0.00000 0.00000 2.09158 A64 2.09427 0.00000 0.00000 0.00000 0.00000 2.09427 A65 2.09288 -0.00000 0.00000 -0.00000 -0.00000 2.09288 A66 2.09603 -0.00000 0.00000 0.00000 0.00000 2.09603 A67 2.09058 0.00000 0.00000 0.00000 0.00000 2.09058 A68 2.09131 0.00000 0.00000 0.00000 0.00000 2.09131 A69 2.10130 -0.00000 0.00000 -0.00000 -0.00000 2.10129 A70 2.10625 -0.00000 0.00000 -0.00000 -0.00000 2.10625 A71 2.07559 -0.00000 0.00000 -0.00000 -0.00000 2.07559 A72 2.10135 0.00000 0.00000 0.00000 0.00000 2.10135 A73 3.14040 -0.00000 0.00000 -0.00000 -0.00000 3.14040 A74 3.14141 -0.00000 0.00000 -0.00000 -0.00000 3.14141 D1 -0.00442 0.00000 0.00000 0.00000 0.00000 -0.00442 D2 3.08563 0.00000 0.00000 0.00000 0.00000 3.08563 D3 -0.00207 -0.00000 0.00000 0.00000 0.00000 -0.00207 D4 3.13047 -0.00000 0.00000 0.00000 0.00000 3.13047 D5 -2.88179 -0.00000 0.00000 -0.00000 -0.00000 -2.88179 D6 -0.78735 -0.00000 0.00000 -0.00000 -0.00000 -0.78735 D7 1.27476 -0.00000 0.00000 -0.00000 -0.00000 1.27476 D8 0.00288 -0.00000 0.00000 -0.00000 -0.00000 0.00288 D9 3.13743 -0.00000 0.00000 -0.00000 -0.00000 3.13743 D10 -0.00579 0.00000 0.00000 0.00000 0.00000 -0.00579 D11 3.13507 -0.00000 0.00000 -0.00000 -0.00000 3.13507 D12 -0.00475 0.00000 0.00000 0.00000 0.00000 -0.00475 D13 -3.10413 0.00000 0.00000 0.00000 0.00000 -3.10413 D14 0.00114 -0.00000 0.00000 -0.00000 -0.00000 0.00114 D15 -3.13354 -0.00000 0.00000 -0.00000 -0.00000 -3.13354 D16 0.00701 -0.00000 0.00000 -0.00000 -0.00000 0.00701 D17 -3.13388 -0.00000 0.00000 0.00000 0.00000 -3.13388 D18 3.10174 -0.00000 0.00000 -0.00000 -0.00000 3.10174 D19 -0.03916 -0.00000 0.00000 -0.00000 -0.00000 -0.03916 D20 1.78405 -0.00000 0.00000 -0.00000 -0.00000 1.78405 D21 -0.33014 0.00000 0.00000 -0.00000 -0.00000 -0.33015 D22 -2.40900 -0.00000 0.00000 -0.00000 -0.00000 -2.40900 D23 -1.30616 -0.00000 0.00000 -0.00000 -0.00000 -1.30616 D24 2.86283 0.00000 0.00000 -0.00000 -0.00000 2.86283 D25 0.78397 -0.00000 0.00000 -0.00000 -0.00000 0.78397 D26 0.00993 -0.00000 0.00000 -0.00000 -0.00000 0.00993 D27 -3.08225 -0.00000 0.00000 -0.00000 -0.00000 -3.08225 D28 -0.01180 0.00000 0.00000 0.00000 0.00000 -0.01180 D29 3.14092 0.00000 0.00000 -0.00000 -0.00000 3.14092 D30 1.14422 0.00000 0.00000 -0.00000 -0.00000 1.14422 D31 -0.96217 0.00000 0.00000 -0.00000 -0.00000 -0.96217 D32 -3.00899 0.00000 0.00000 0.00000 0.00000 -3.00899 D33 -3.04972 -0.00000 0.00000 -0.00000 -0.00000 -3.04972 D34 1.12707 -0.00000 0.00000 -0.00000 -0.00000 1.12707 D35 -0.91975 -0.00000 0.00000 0.00000 0.00000 -0.91975 D36 -0.96278 -0.00000 0.00000 -0.00000 -0.00000 -0.96278 D37 -3.06917 -0.00000 0.00000 -0.00000 -0.00000 -3.06917 D38 1.16719 -0.00000 0.00000 0.00000 0.00000 1.16719 D39 -0.05432 0.00000 0.00000 0.00000 0.00000 -0.05432 D40 -3.13074 0.00000 0.00000 0.00000 0.00000 -3.13074 D41 1.98528 0.00000 0.00000 0.00000 0.00000 1.98529 D42 -1.09113 0.00000 0.00000 0.00000 0.00000 -1.09113 D43 -2.18434 0.00000 0.00000 0.00000 0.00000 -2.18434 D44 1.02243 0.00000 0.00000 0.00000 0.00000 1.02243 D45 0.09719 -0.00000 0.00000 -0.00000 -0.00000 0.09719 D46 -3.02818 -0.00000 0.00000 -0.00000 -0.00000 -3.02818 D47 -1.96294 -0.00000 0.00000 -0.00000 -0.00000 -1.96294 D48 1.19487 -0.00000 0.00000 -0.00000 -0.00000 1.19487 D49 2.22124 0.00000 0.00000 -0.00000 -0.00000 2.22123 D50 -0.90413 0.00000 0.00000 -0.00000 -0.00000 -0.90413 D51 -3.10297 0.00000 0.00000 0.00000 0.00000 -3.10297 D52 -0.03607 0.00000 0.00000 0.00000 0.00000 -0.03607 D53 -0.02470 0.00000 0.00000 0.00000 0.00000 -0.02470 D54 3.04220 0.00000 0.00000 0.00000 0.00000 3.04220 D55 0.06360 0.00000 0.00000 0.00000 0.00000 0.06360 D56 -3.12434 -0.00000 0.00000 -0.00000 -0.00000 -3.12434 D57 -3.01365 0.00000 0.00000 0.00000 0.00000 -3.01365 D58 0.08159 -0.00000 0.00000 -0.00000 -0.00000 0.08159 D59 -3.14080 0.00000 0.00000 0.00000 0.00000 -3.14080 D60 -0.06692 0.00000 0.00000 -0.00000 -0.00000 -0.06692 D61 0.07259 0.00000 0.00000 0.00000 0.00000 0.07259 D62 -3.13671 0.00000 0.00000 -0.00000 -0.00000 -3.13671 D63 -3.10948 -0.00000 0.00000 -0.00000 -0.00000 -3.10948 D64 0.10618 0.00000 0.00000 0.00000 0.00000 0.10618 D65 0.10068 -0.00000 0.00000 0.00000 0.00000 0.10068 D66 -2.96685 0.00000 0.00000 0.00000 0.00000 -2.96685 D67 -0.04310 -0.00000 0.00000 -0.00000 -0.00000 -0.04310 D68 3.02085 -0.00000 0.00000 -0.00000 -0.00000 3.02085 D69 3.04658 -0.00000 0.00000 -0.00000 -0.00000 3.04658 D70 -0.04751 -0.00000 0.00000 0.00000 0.00000 -0.04751 D71 0.08376 0.00000 0.00000 0.00000 0.00000 0.08376 D72 -3.11384 0.00000 0.00000 0.00000 0.00000 -3.11384 D73 -3.07378 -0.00000 0.00000 0.00000 0.00000 -3.07378 D74 0.01180 0.00000 0.00000 0.00000 0.00000 0.01180 D75 0.00832 -0.00000 0.00000 -0.00000 -0.00000 0.00832 D76 3.13808 -0.00000 0.00000 0.00000 0.00000 3.13808 D77 -3.12334 0.00000 0.00000 -0.00000 -0.00000 -3.12334 D78 0.00641 -0.00000 0.00000 -0.00000 -0.00000 0.00641 D79 -3.06496 -0.00000 0.00000 -0.00000 -0.00000 -3.06496 D80 0.07614 -0.00000 0.00000 -0.00000 -0.00000 0.07614 D81 0.08906 -0.00000 0.00000 -0.00000 -0.00000 0.08905 D82 -3.05303 -0.00000 0.00000 -0.00000 -0.00000 -3.05303 D83 -3.13872 0.00000 0.00000 -0.00000 -0.00000 -3.13872 D84 0.00993 -0.00000 0.00000 -0.00000 -0.00000 0.00993 D85 0.00336 0.00000 0.00000 -0.00000 -0.00000 0.00336 D86 -3.13117 -0.00000 0.00000 -0.00000 -0.00000 -3.13117 D87 3.13903 -0.00000 0.00000 0.00000 0.00000 3.13903 D88 -0.00164 -0.00000 0.00000 -0.00000 -0.00000 -0.00164 D89 -0.00304 0.00000 0.00000 0.00000 0.00000 -0.00304 D90 3.13948 -0.00000 0.00000 0.00000 0.00000 3.13948 D91 -0.00126 -0.00000 0.00000 0.00000 0.00000 -0.00126 D92 -3.14038 -0.00000 0.00000 -0.00000 -0.00000 -3.14038 D93 3.13341 0.00000 0.00000 0.00000 0.00000 3.13341 D94 -0.00570 0.00000 0.00000 0.00000 0.00000 -0.00570 D95 -0.00119 0.00000 0.00000 0.00000 0.00000 -0.00119 D96 -3.14159 -0.00000 0.00000 -0.00000 -0.00000 -3.14159 D97 3.13794 0.00000 0.00000 0.00000 0.00000 3.13794 D98 -0.00246 0.00000 0.00000 0.00000 0.00000 -0.00246 D99 0.00151 0.00000 0.00000 -0.00000 -0.00000 0.00151 D100 -3.14085 0.00000 0.00000 0.00000 0.00000 -3.14085 D101 -3.14129 0.00000 0.00000 0.00000 0.00000 -3.14129 D102 -0.00045 0.00000 0.00000 0.00000 0.00000 -0.00045 D103 0.00063 -0.00000 0.00000 -0.00000 -0.00000 0.00063 D104 3.14129 0.00000 0.00000 -0.00000 -0.00000 3.14129 D105 -3.14020 -0.00000 0.00000 -0.00000 -0.00000 -3.14020 D106 0.00046 0.00000 0.00000 -0.00000 -0.00000 0.00046 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000018 0.000006 NO RMS Displacement 0.000003 0.000004 YES Predicted change in Energy=-2.071611D-13 ---------------------------- ! Non-Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,22) 1.7725 -DE/DX = 0.0 ! ! R2 R(1,23) 1.6929 -DE/DX = 0.0 ! ! R3 R(2,17) 1.3416 -DE/DX = 0.0 ! ! R4 R(3,20) 1.3625 -DE/DX = 0.0 ! ! R5 R(4,5) 0.9661 -DE/DX = 0.0 ! ! R6 R(4,14) 1.4085 -DE/DX = 0.0 ! ! R7 R(6,11) 1.3585 -DE/DX = 0.0 ! ! R8 R(6,12) 1.318 -DE/DX = 0.0 ! ! R9 R(7,8) 1.3502 -DE/DX = 0.0 ! ! R10 R(7,11) 1.3196 -DE/DX = 0.0 ! ! R11 R(8,12) 1.3475 -DE/DX = 0.0 ! ! R12 R(8,13) 1.4391 -DE/DX = 0.0 ! ! R13 R(9,22) 1.3381 -DE/DX = 0.0 ! ! R14 R(9,24) 1.3425 -DE/DX = 0.0 ! ! R15 R(10,31) 1.1618 -DE/DX = 0.0 ! ! R16 R(11,32) 1.0815 -DE/DX = 0.0 ! ! R17 R(12,33) 1.0803 -DE/DX = 0.0 ! ! R18 R(13,14) 1.5461 -DE/DX = 0.0 ! ! R19 R(13,42) 1.0883 -DE/DX = 0.0 ! ! R20 R(13,43) 1.0933 -DE/DX = 0.0 ! ! R21 R(14,15) 1.5681 -DE/DX = 0.0 ! ! R22 R(14,21) 1.4746 -DE/DX = 0.0 ! ! R23 R(15,16) 1.3981 -DE/DX = 0.0 ! ! R24 R(15,20) 1.3953 -DE/DX = 0.0 ! ! R25 R(16,17) 1.387 -DE/DX = 0.0 ! ! R26 R(16,34) 1.0835 -DE/DX = 0.0 ! ! R27 R(17,18) 1.3983 -DE/DX = 0.0 ! ! R28 R(18,19) 1.3746 -DE/DX = 0.0 ! ! R29 R(18,35) 1.0889 -DE/DX = 0.0 ! ! R30 R(19,20) 1.3642 -DE/DX = 0.0 ! ! R31 R(21,22) 1.3856 -DE/DX = 0.0 ! ! R32 R(21,36) 1.085 -DE/DX = 0.0 ! ! R33 R(23,24) 1.3969 -DE/DX = 0.0 ! ! R34 R(23,37) 1.0814 -DE/DX = 0.0 ! ! R35 R(24,25) 1.4712 -DE/DX = 0.0 ! ! R36 R(25,26) 1.4008 -DE/DX = 0.0 ! ! R37 R(25,30) 1.4012 -DE/DX = 0.0 ! ! R38 R(26,27) 1.3853 -DE/DX = 0.0 ! ! R39 R(26,38) 1.0849 -DE/DX = 0.0 ! ! R40 R(27,28) 1.4008 -DE/DX = 0.0 ! ! R41 R(27,39) 1.0845 -DE/DX = 0.0 ! ! R42 R(28,29) 1.4011 -DE/DX = 0.0 ! ! R43 R(28,31) 1.4299 -DE/DX = 0.0 ! ! R44 R(29,30) 1.385 -DE/DX = 0.0 ! ! R45 R(29,40) 1.0847 -DE/DX = 0.0 ! ! R46 R(30,41) 1.0843 -DE/DX = 0.0 ! ! A1 A(22,1,23) 89.0565 -DE/DX = 0.0 ! ! A2 A(5,4,14) 108.7999 -DE/DX = 0.0 ! ! A3 A(11,6,12) 102.368 -DE/DX = 0.0 ! ! A4 A(8,7,11) 102.2403 -DE/DX = 0.0 ! ! A5 A(7,8,12) 109.7592 -DE/DX = 0.0 ! ! A6 A(7,8,13) 120.8489 -DE/DX = 0.0 ! ! A7 A(12,8,13) 129.3385 -DE/DX = 0.0 ! ! A8 A(22,9,24) 112.2509 -DE/DX = 0.0 ! ! A9 A(6,11,7) 115.2899 -DE/DX = 0.0 ! ! A10 A(6,11,32) 123.214 -DE/DX = 0.0 ! ! A11 A(7,11,32) 121.4948 -DE/DX = 0.0 ! ! A12 A(6,12,8) 110.3413 -DE/DX = 0.0 ! ! A13 A(6,12,33) 126.9651 -DE/DX = 0.0 ! ! A14 A(8,12,33) 122.6936 -DE/DX = 0.0 ! ! A15 A(8,13,14) 112.2923 -DE/DX = 0.0 ! ! A16 A(8,13,42) 107.5258 -DE/DX = 0.0 ! ! A17 A(8,13,43) 109.5005 -DE/DX = 0.0 ! ! A18 A(14,13,42) 109.9968 -DE/DX = 0.0 ! ! A19 A(14,13,43) 107.8329 -DE/DX = 0.0 ! ! A20 A(42,13,43) 109.6801 -DE/DX = 0.0 ! ! A21 A(4,14,13) 105.3093 -DE/DX = 0.0 ! ! A22 A(4,14,15) 111.6021 -DE/DX = 0.0 ! ! A23 A(4,14,21) 112.132 -DE/DX = 0.0 ! ! A24 A(13,14,15) 110.5614 -DE/DX = 0.0 ! ! A25 A(13,14,21) 111.837 -DE/DX = 0.0 ! ! A26 A(15,14,21) 105.5231 -DE/DX = 0.0 ! ! A27 A(14,15,16) 119.8912 -DE/DX = 0.0 ! ! A28 A(14,15,20) 121.4359 -DE/DX = 0.0 ! ! A29 A(16,15,20) 118.5704 -DE/DX = 0.0 ! ! A30 A(15,16,17) 119.2593 -DE/DX = 0.0 ! ! A31 A(15,16,34) 122.2383 -DE/DX = 0.0 ! ! A32 A(17,16,34) 118.3684 -DE/DX = 0.0 ! ! A33 A(2,17,16) 118.4981 -DE/DX = 0.0 ! ! A34 A(2,17,18) 119.7855 -DE/DX = 0.0 ! ! A35 A(16,17,18) 121.6031 -DE/DX = 0.0 ! ! A36 A(17,18,19) 117.6152 -DE/DX = 0.0 ! ! A37 A(17,18,35) 118.8896 -DE/DX = 0.0 ! ! A38 A(19,18,35) 123.3492 -DE/DX = 0.0 ! ! A39 A(18,19,20) 121.8113 -DE/DX = 0.0 ! ! A40 A(3,20,15) 118.3233 -DE/DX = 0.0 ! ! A41 A(3,20,19) 120.8024 -DE/DX = 0.0 ! ! A42 A(15,20,19) 120.8201 -DE/DX = 0.0 ! ! A43 A(14,21,22) 127.8216 -DE/DX = 0.0 ! ! A44 A(14,21,36) 117.0984 -DE/DX = 0.0 ! ! A45 A(22,21,36) 115.0741 -DE/DX = 0.0 ! ! A46 A(1,22,9) 112.6263 -DE/DX = 0.0 ! ! A47 A(1,22,21) 125.4709 -DE/DX = 0.0 ! ! A48 A(9,22,21) 121.8354 -DE/DX = 0.0 ! ! A49 A(1,23,24) 111.4687 -DE/DX = 0.0 ! ! A50 A(1,23,37) 120.3841 -DE/DX = 0.0 ! ! A51 A(24,23,37) 128.1449 -DE/DX = 0.0 ! ! A52 A(9,24,23) 114.594 -DE/DX = 0.0 ! ! A53 A(9,24,25) 119.918 -DE/DX = 0.0 ! ! A54 A(23,24,25) 125.4845 -DE/DX = 0.0 ! ! A55 A(24,25,26) 121.7055 -DE/DX = 0.0 ! ! A56 A(24,25,30) 119.2083 -DE/DX = 0.0 ! ! A57 A(26,25,30) 119.0862 -DE/DX = 0.0 ! ! A58 A(25,26,27) 120.6903 -DE/DX = 0.0 ! ! A59 A(25,26,38) 120.6673 -DE/DX = 0.0 ! ! A60 A(27,26,38) 118.6412 -DE/DX = 0.0 ! ! A61 A(26,27,28) 119.7694 -DE/DX = 0.0 ! ! A62 A(26,27,39) 120.3918 -DE/DX = 0.0 ! ! A63 A(28,27,39) 119.8387 -DE/DX = 0.0 ! ! A64 A(27,28,29) 119.9929 -DE/DX = 0.0 ! ! A65 A(27,28,31) 119.9133 -DE/DX = 0.0 ! ! A66 A(29,28,31) 120.0938 -DE/DX = 0.0 ! ! A67 A(28,29,30) 119.7816 -DE/DX = 0.0 ! ! A68 A(28,29,40) 119.823 -DE/DX = 0.0 ! ! A69 A(30,29,40) 120.3953 -DE/DX = 0.0 ! ! A70 A(25,30,29) 120.6793 -DE/DX = 0.0 ! ! A71 A(25,30,41) 118.9223 -DE/DX = 0.0 ! ! A72 A(29,30,41) 120.3984 -DE/DX = 0.0 ! ! A73 L(10,31,28,39,-1) 179.9319 -DE/DX = 0.0 ! ! A74 L(10,31,28,39,-2) 179.9893 -DE/DX = 0.0 ! ! D1 D(23,1,22,9) -0.2532 -DE/DX = 0.0 ! ! D2 D(23,1,22,21) 176.7935 -DE/DX = 0.0 ! ! D3 D(22,1,23,24) -0.1189 -DE/DX = 0.0 ! ! D4 D(22,1,23,37) 179.3625 -DE/DX = 0.0 ! ! D5 D(5,4,14,13) -165.1144 -DE/DX = 0.0 ! ! D6 D(5,4,14,15) -45.1121 -DE/DX = 0.0 ! ! D7 D(5,4,14,21) 73.0381 -DE/DX = 0.0 ! ! D8 D(12,6,11,7) 0.1653 -DE/DX = 0.0 ! ! D9 D(12,6,11,32) 179.7615 -DE/DX = 0.0 ! ! D10 D(11,6,12,8) -0.3318 -DE/DX = 0.0 ! ! D11 D(11,6,12,33) 179.6263 -DE/DX = 0.0 ! ! D12 D(11,7,8,12) -0.2724 -DE/DX = 0.0 ! ! D13 D(11,7,8,13) -177.8533 -DE/DX = 0.0 ! ! D14 D(8,7,11,6) 0.0652 -DE/DX = 0.0 ! ! D15 D(8,7,11,32) -179.5386 -DE/DX = 0.0 ! ! D16 D(7,8,12,6) 0.4018 -DE/DX = 0.0 ! ! D17 D(7,8,12,33) -179.5584 -DE/DX = 0.0 ! ! D18 D(13,8,12,6) 177.7163 -DE/DX = 0.0 ! ! D19 D(13,8,12,33) -2.2439 -DE/DX = 0.0 ! ! D20 D(7,8,13,14) 102.2186 -DE/DX = 0.0 ! ! D21 D(7,8,13,42) -18.9159 -DE/DX = 0.0 ! ! D22 D(7,8,13,43) -138.0257 -DE/DX = 0.0 ! ! D23 D(12,8,13,14) -74.8373 -DE/DX = 0.0 ! ! D24 D(12,8,13,42) 164.0282 -DE/DX = 0.0 ! ! D25 D(12,8,13,43) 44.9184 -DE/DX = 0.0 ! ! D26 D(24,9,22,1) 0.569 -DE/DX = 0.0 ! ! D27 D(24,9,22,21) -176.6 -DE/DX = 0.0 ! ! D28 D(22,9,24,23) -0.6758 -DE/DX = 0.0 ! ! D29 D(22,9,24,25) 179.9614 -DE/DX = 0.0 ! ! D30 D(8,13,14,4) 65.559 -DE/DX = 0.0 ! ! D31 D(8,13,14,15) -55.1285 -DE/DX = 0.0 ! ! D32 D(8,13,14,21) -172.4024 -DE/DX = 0.0 ! ! D33 D(42,13,14,4) -174.7361 -DE/DX = 0.0 ! ! D34 D(42,13,14,15) 64.5764 -DE/DX = 0.0 ! ! D35 D(42,13,14,21) -52.6975 -DE/DX = 0.0 ! ! D36 D(43,13,14,4) -55.1632 -DE/DX = 0.0 ! ! D37 D(43,13,14,15) -175.8508 -DE/DX = 0.0 ! ! D38 D(43,13,14,21) 66.8753 -DE/DX = 0.0 ! ! D39 D(4,14,15,16) -3.1125 -DE/DX = 0.0 ! ! D40 D(4,14,15,20) -179.3782 -DE/DX = 0.0 ! ! D41 D(13,14,15,16) 113.7485 -DE/DX = 0.0 ! ! D42 D(13,14,15,20) -62.5172 -DE/DX = 0.0 ! ! D43 D(21,14,15,16) -125.1535 -DE/DX = 0.0 ! ! D44 D(21,14,15,20) 58.5808 -DE/DX = 0.0 ! ! D45 D(4,14,21,22) 5.5685 -DE/DX = 0.0 ! ! D46 D(4,14,21,36) -173.5019 -DE/DX = 0.0 ! ! D47 D(13,14,21,22) -112.4684 -DE/DX = 0.0 ! ! D48 D(13,14,21,36) 68.4612 -DE/DX = 0.0 ! ! D49 D(15,14,21,22) 127.2674 -DE/DX = 0.0 ! ! D50 D(15,14,21,36) -51.803 -DE/DX = 0.0 ! ! D51 D(14,15,16,17) -177.7873 -DE/DX = 0.0 ! ! D52 D(14,15,16,34) -2.0668 -DE/DX = 0.0 ! ! D53 D(20,15,16,17) -1.4152 -DE/DX = 0.0 ! ! D54 D(20,15,16,34) 174.3053 -DE/DX = 0.0 ! ! D55 D(14,15,20,3) 3.6439 -DE/DX = 0.0 ! ! D56 D(14,15,20,19) -179.0116 -DE/DX = 0.0 ! ! D57 D(16,15,20,3) -172.6697 -DE/DX = 0.0 ! ! D58 D(16,15,20,19) 4.6747 -DE/DX = 0.0 ! ! D59 D(15,16,17,2) -179.9545 -DE/DX = 0.0 ! ! D60 D(15,16,17,18) -3.834 -DE/DX = 0.0 ! ! D61 D(34,16,17,2) 4.159 -DE/DX = 0.0 ! ! D62 D(34,16,17,18) -179.7205 -DE/DX = 0.0 ! ! D63 D(2,17,18,19) -178.1601 -DE/DX = 0.0 ! ! D64 D(2,17,18,35) 6.0836 -DE/DX = 0.0 ! ! D65 D(16,17,18,19) 5.7683 -DE/DX = 0.0 ! ! D66 D(16,17,18,35) -169.988 -DE/DX = 0.0 ! ! D67 D(17,18,19,20) -2.4697 -DE/DX = 0.0 ! ! D68 D(35,18,19,20) 173.0819 -DE/DX = 0.0 ! ! D69 D(18,19,20,3) 174.5562 -DE/DX = 0.0 ! ! D70 D(18,19,20,15) -2.7222 -DE/DX = 0.0 ! ! D71 D(14,21,22,1) 4.7989 -DE/DX = 0.0 ! ! D72 D(14,21,22,9) -178.4101 -DE/DX = 0.0 ! ! D73 D(36,21,22,1) -176.1148 -DE/DX = 0.0 ! ! D74 D(36,21,22,9) 0.6762 -DE/DX = 0.0 ! ! D75 D(1,23,24,9) 0.4769 -DE/DX = 0.0 ! ! D76 D(1,23,24,25) 179.7986 -DE/DX = 0.0 ! ! D77 D(37,23,24,9) -178.9543 -DE/DX = 0.0 ! ! D78 D(37,23,24,25) 0.3674 -DE/DX = 0.0 ! ! D79 D(9,24,25,26) -175.6094 -DE/DX = 0.0 ! ! D80 D(9,24,25,30) 4.3624 -DE/DX = 0.0 ! ! D81 D(23,24,25,26) 5.1022 -DE/DX = 0.0 ! ! D82 D(23,24,25,30) -174.926 -DE/DX = 0.0 ! ! D83 D(24,25,26,27) -179.8356 -DE/DX = 0.0 ! ! D84 D(24,25,26,38) 0.5688 -DE/DX = 0.0 ! ! D85 D(30,25,26,27) 0.1926 -DE/DX = 0.0 ! ! D86 D(30,25,26,38) -179.403 -DE/DX = 0.0 ! ! D87 D(24,25,30,29) 179.8531 -DE/DX = 0.0 ! ! D88 D(24,25,30,41) -0.0938 -DE/DX = 0.0 ! ! D89 D(26,25,30,29) -0.1744 -DE/DX = 0.0 ! ! D90 D(26,25,30,41) 179.8787 -DE/DX = 0.0 ! ! D91 D(25,26,27,28) -0.0724 -DE/DX = 0.0 ! ! D92 D(25,26,27,39) -179.9304 -DE/DX = 0.0 ! ! D93 D(38,26,27,28) 179.5313 -DE/DX = 0.0 ! ! D94 D(38,26,27,39) -0.3267 -DE/DX = 0.0 ! ! D95 D(26,27,28,29) -0.0683 -DE/DX = 0.0 ! ! D96 D(26,27,28,31) -179.9997 -DE/DX = 0.0 ! ! D97 D(39,27,28,29) 179.7905 -DE/DX = 0.0 ! ! D98 D(39,27,28,31) -0.1409 -DE/DX = 0.0 ! ! D99 D(27,28,29,30) 0.0863 -DE/DX = 0.0 ! ! D100 D(27,28,29,40) -179.9572 -DE/DX = 0.0 ! ! D101 D(31,28,29,30) -179.9825 -DE/DX = 0.0 ! ! D102 D(31,28,29,40) -0.026 -DE/DX = 0.0 ! ! D103 D(28,29,30,25) 0.0363 -DE/DX = 0.0 ! ! D104 D(28,29,30,41) 179.9824 -DE/DX = 0.0 ! ! D105 D(40,29,30,25) -179.92 -DE/DX = 0.0 ! ! D106 D(40,29,30,41) 0.0262 -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 0.318596D+01 0.809791D+01 0.270117D+02 x -0.629392D-02 -0.159976D-01 -0.533621D-01 y -0.278840D+01 -0.708742D+01 -0.236411D+02 z 0.154115D+01 0.391720D+01 0.130664D+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 0.494939D+03 0.733424D+02 0.816045D+02 aniso 0.686339D+03 0.101705D+03 0.113162D+03 xx 0.200342D+03 0.296877D+02 0.330320D+02 yx -0.475522D+02 -0.704650D+01 -0.784029D+01 yy 0.398559D+03 0.590604D+02 0.657135D+02 zx -0.190175D+01 -0.281811D+00 -0.313557D+00 zy -0.174028D+03 -0.257884D+02 -0.286934D+02 zz 0.885916D+03 0.131279D+03 0.146068D+03 ---------------------------------------------------------------------- Dipole orientation: 16 4.15820661 17.65633751 -1.78810760 9 -0.64231559 9.22952812 -10.90322516 9 5.62368671 17.24210379 -12.41585742 8 5.19101278 13.75854776 -5.19460685 1 3.39821650 13.53797469 -4.92928872 7 9.68377039 8.20579589 -8.65220130 7 9.25963244 11.60421945 -11.21151875 7 8.97226715 12.27746746 -8.76726447 7 3.59527059 21.52256487 -4.76585567 7 -0.18577106 34.73900590 -0.60459006 6 9.68250277 9.15274410 -11.03845747 6 9.22140908 10.22905605 -7.27509272 6 8.38145446 14.84361506 -8.08784848 6 5.56087928 15.18891155 -7.40857400 6 3.83372967 14.24013554 -9.62162156 6 2.28589497 12.12786374 -9.27106467 6 0.83380759 11.25743858 -11.27205671 6 0.76476743 12.52743984 -13.58823092 6 2.36480711 14.54977798 -13.90071257 6 3.90514463 15.36983334 -12.00302234 6 4.90281127 17.87245882 -7.04689299 6 4.20575390 19.06937895 -4.82473110 6 3.31704572 20.48133518 -0.54482071 6 3.11344362 22.33639007 -2.41175266 6 2.41034174 24.99113320 -1.97906969 6 2.05958565 25.95760303 0.46026427 6 1.39135428 28.46284088 0.82159377 6 1.06459881 30.05094173 -1.27095066 6 1.41628536 29.10448009 -3.71851963 6 2.08353729 26.59681704 -4.05915293 6 0.37492419 32.63769446 -0.90472300 1 10.01405150 8.00675566 -12.69777770 1 9.05029399 10.31789952 -5.24265384 1 2.27281050 11.06132762 -7.52326057 1 -0.62871945 11.96005782 -14.99194762 1 4.93431076 19.07395144 -8.70808991 1 2.99370061 20.67143031 1.46392512 1 2.31782328 24.76222005 2.10584299 1 1.12420341 29.20205996 2.71434710 1 1.16319802 30.33909261 -5.33500766 1 2.35995909 25.84444933 -5.94480480 1 8.87011797 16.03664838 -9.69010689 1 9.50097188 15.39644379 -6.44171475 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.318596D+01 0.809791D+01 0.270117D+02 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.318596D+01 0.809791D+01 0.270117D+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 0.494939D+03 0.733424D+02 0.816045D+02 aniso 0.686339D+03 0.101705D+03 0.113162D+03 xx 0.200450D+03 0.297036D+02 0.330497D+02 yx -0.235822D+02 -0.349451D+01 -0.388817D+01 yy 0.624576D+03 0.925526D+02 0.102979D+03 zx 0.419545D+02 0.621702D+01 0.691737D+01 zy 0.298916D+03 0.442948D+02 0.492846D+02 zz 0.659792D+03 0.977712D+02 0.108785D+03 ---------------------------------------------------------------------- 1\1\GINC-JACOL-X399-AORUS-GAMING-7\Freq\RPBE1PBE\6-31G(d,p)\C21H13F2N5 O1S1\JACOL\28-Mar-2023\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check Gen Chk RPBE1PBE/6-31G(d,p) Freq\\gaussian input\\0,1\S,2.1914038215,5.345 2599288,7.7240543389\F,-0.3341910928,7.4127348594,1.4829334957\F,2.978 2661206,10.1604981028,4.8132576972\O,2.7439046047,5.9245653571,5.04790 4834\H,1.7950588221,5.746328079,5.0117893954\N,5.1284019835,6.10176407 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